Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8028. 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 22-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactiv ity\Exercise 3\Cheletropic_TS_IRC_PM6.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 -0.64526 C 0.65605 -0.72992 -0.64526 C 1.80165 -1.41358 -0.05878 C 2.85283 -0.72399 0.44645 C 2.85283 0.72399 0.44645 C 1.80164 1.41358 -0.05878 C -0.48516 1.41321 -0.99084 C -0.48516 -1.41321 -0.99084 H 1.7839 -2.50333 -0.05894 H 3.71958 -1.23183 0.86827 H 3.71958 1.23183 0.86827 H 1.7839 2.50333 -0.05894 H -0.60156 2.46557 -0.75836 H -0.60156 -2.46557 -0.75836 S -1.81078 0. 0.37047 H -1.17755 1.09226 -1.76334 H -1.17755 -1.09227 -1.76334 O -3.12575 0. -0.18045 O -1.42182 0. 1.74025 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 -0.645263 2 6 0 0.656047 -0.729923 -0.645262 3 6 0 1.801645 -1.413580 -0.058781 4 6 0 2.852833 -0.723992 0.446448 5 6 0 2.852833 0.723992 0.446448 6 6 0 1.801644 1.413580 -0.058781 7 6 0 -0.485162 1.413207 -0.990839 8 6 0 -0.485161 -1.413208 -0.990838 9 1 0 1.783904 -2.503327 -0.058939 10 1 0 3.719582 -1.231827 0.868270 11 1 0 3.719581 1.231828 0.868270 12 1 0 1.783904 2.503327 -0.058940 13 1 0 -0.601560 2.465571 -0.758358 14 1 0 -0.601560 -2.465572 -0.758357 15 16 0 -1.810783 0.000000 0.370473 16 1 0 -1.177546 1.092264 -1.763339 17 1 0 -1.177546 -1.092266 -1.763338 18 8 0 -3.125750 0.000000 -0.180453 19 8 0 -1.421823 0.000001 1.740251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459846 0.000000 3 C 2.500192 1.457306 0.000000 4 C 2.851591 2.453107 1.354911 0.000000 5 C 2.453108 2.851590 2.435050 1.447984 0.000000 6 C 1.457306 2.500192 2.827160 2.435050 1.354912 7 C 1.374284 2.452506 3.753524 4.216115 3.699057 8 C 2.452507 1.374284 2.469456 3.699056 4.216114 9 H 3.474154 2.181925 1.089891 2.136366 3.437094 10 H 3.940113 3.453684 2.137976 1.089534 2.180462 11 H 3.453684 3.940113 3.396481 2.180463 1.089534 12 H 2.181925 3.474153 3.916947 3.437094 2.136366 13 H 2.146355 3.435920 4.616559 4.853628 4.051850 14 H 3.435921 2.146356 2.715048 4.051850 4.853628 15 S 2.765819 2.765819 3.902833 4.720090 4.720090 16 H 2.177946 2.816474 4.249747 4.942257 4.611154 17 H 2.816474 2.177946 3.447367 4.611153 4.942257 18 O 3.879539 3.879539 5.127595 6.054802 6.054802 19 O 3.246692 3.246691 3.952907 4.524464 4.524464 6 7 8 9 10 6 C 0.000000 7 C 2.469456 0.000000 8 C 3.753523 2.826415 0.000000 9 H 3.916947 4.621292 2.684297 0.000000 10 H 3.396482 5.303995 4.600983 2.494650 0.000000 11 H 2.137976 4.600983 5.303994 4.307893 2.463655 12 H 1.089891 2.684298 4.621292 5.006654 4.307893 13 H 2.715047 1.084005 3.887483 5.556039 5.915145 14 H 4.616559 3.887483 1.084005 2.486172 4.779154 15 S 3.902832 2.368036 2.368037 4.401456 5.687718 16 H 3.447366 1.085890 2.711742 4.960185 6.025664 17 H 4.249747 2.711742 1.085890 3.696790 5.561178 18 O 5.127594 3.102674 3.102675 5.512360 7.033903 19 O 3.952905 3.214551 3.214552 4.447519 5.358339 11 12 13 14 15 11 H 0.000000 12 H 2.494649 0.000000 13 H 4.779153 2.486172 0.000000 14 H 5.915145 5.556040 4.931143 0.000000 15 S 5.687717 4.401456 2.969094 2.969095 0.000000 16 H 5.561178 3.696791 1.796585 3.741650 2.479351 17 H 6.025664 4.960186 3.741651 1.796585 2.479351 18 O 7.033902 5.512360 3.575549 3.575549 1.425713 19 O 5.358338 4.447518 3.604846 3.604847 1.423932 16 17 18 19 16 H 0.000000 17 H 2.184530 0.000000 18 O 2.737529 2.737530 0.000000 19 O 3.678023 3.678023 2.567581 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0052778 0.7011203 0.6546369 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7116791785 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400173707095E-02 A.U. after 19 cycles NFock= 18 Conv=0.87D-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=9.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=3.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=6.82D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.64D-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=8.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=2.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.68D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.04D-08 Max=8.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.32D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.76D-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. ********************************************************************** 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 -0.55495 -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 -- -0.41521 -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 0.13406 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 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 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 3.948791 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172170 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125512 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 4.172171 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 C 4.412627 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412627 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844514 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849773 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844514 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834116 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834116 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659636 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824297 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.824297 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.672865 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.643899 Mulliken charges: 1 1 C 0.051209 2 C 0.051209 3 C -0.172170 4 C -0.125512 5 C -0.125512 6 C -0.172171 7 C -0.412627 8 C -0.412627 9 H 0.155486 10 H 0.150227 11 H 0.150227 12 H 0.155486 13 H 0.165884 14 H 0.165884 15 S 1.340364 16 H 0.175703 17 H 0.175703 18 O -0.672865 19 O -0.643899 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051209 2 C 0.051209 3 C -0.016684 4 C 0.024715 5 C 0.024715 6 C -0.016685 7 C -0.071040 8 C -0.071040 15 S 1.340364 18 O -0.672865 19 O -0.643899 APT charges: 1 1 C 0.051209 2 C 0.051209 3 C -0.172170 4 C -0.125512 5 C -0.125512 6 C -0.172171 7 C -0.412627 8 C -0.412627 9 H 0.155486 10 H 0.150227 11 H 0.150227 12 H 0.155486 13 H 0.165884 14 H 0.165884 15 S 1.340364 16 H 0.175703 17 H 0.175703 18 O -0.672865 19 O -0.643899 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.051209 2 C 0.051209 3 C -0.016684 4 C 0.024715 5 C 0.024715 6 C -0.016685 7 C -0.071040 8 C -0.071040 15 S 1.340364 18 O -0.672865 19 O -0.643899 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2223 Y= 0.0000 Z= -1.9529 Tot= 3.7679 N-N= 3.377116791785D+02 E-N=-6.035222814358D+02 KE=-3.434125052093D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.066 0.000 83.333 27.282 0.000 56.605 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006738 0.000005170 -0.000002684 2 6 -0.000006313 -0.000005334 -0.000002915 3 6 0.000002357 -0.000000363 0.000002247 4 6 -0.000001051 -0.000002641 -0.000000352 5 6 -0.000001960 0.000003087 -0.000000667 6 6 0.000003272 0.000000093 0.000002350 7 6 0.000009781 0.000000473 -0.000004154 8 6 0.000009277 -0.000000576 -0.000004308 9 1 0.000000073 -0.000000084 -0.000000101 10 1 0.000000132 -0.000000077 -0.000000030 11 1 0.000000262 0.000000062 0.000000020 12 1 0.000000012 0.000000074 -0.000000037 13 1 -0.000000545 -0.000000538 0.000000525 14 1 -0.000000400 0.000000604 0.000000572 15 16 -0.000005080 0.000000030 0.000005932 16 1 -0.000000962 -0.000000234 0.000001550 17 1 -0.000000837 0.000000267 0.000001642 18 8 -0.000001219 -0.000000008 -0.000000322 19 8 -0.000000063 -0.000000004 0.000000732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009781 RMS 0.000002947 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 0.727125 -0.663485 2 6 0 0.701731 -0.727125 -0.663484 3 6 0 1.843978 -1.412901 -0.080261 4 6 0 2.896774 -0.722806 0.426033 5 6 0 2.896774 0.722806 0.426033 6 6 0 1.843977 1.412901 -0.080261 7 6 0 -0.453934 1.404517 -0.998332 8 6 0 -0.453933 -1.404518 -0.998331 9 1 0 1.826514 -2.502516 -0.080269 10 1 0 3.762676 -1.232234 0.847599 11 1 0 3.762675 1.232235 0.847599 12 1 0 1.826514 2.502516 -0.080270 13 1 0 -0.572226 2.455237 -0.758564 14 1 0 -0.572226 -2.455238 -0.758563 15 16 0 -1.758993 0.000000 0.341453 16 1 0 -1.125754 1.095231 -1.794439 17 1 0 -1.125754 -1.095233 -1.794438 18 8 0 -3.080202 0.000000 -0.198870 19 8 0 -1.379330 0.000001 1.716063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454249 0.000000 3 C 2.494913 1.454362 0.000000 4 C 2.847378 2.450567 1.356814 0.000000 5 C 2.450568 2.847378 2.434329 1.445613 0.000000 6 C 1.454361 2.494912 2.825803 2.434330 1.356815 7 C 1.380776 2.447770 3.749813 4.216819 3.704158 8 C 2.447770 1.380776 2.474533 3.704157 4.216818 9 H 3.469273 2.181122 1.089755 2.137561 3.435768 10 H 3.935968 3.450782 2.138918 1.089505 2.179378 11 H 3.450781 3.935968 3.396920 2.179378 1.089505 12 H 2.181122 3.469273 3.915456 3.435768 2.137561 13 H 2.149041 3.429203 4.610925 4.851514 4.054448 14 H 3.429204 2.149042 2.717462 4.054448 4.851514 15 S 2.755679 2.755679 3.893010 4.712300 4.712300 16 H 2.180427 2.817754 4.248346 4.941304 4.609765 17 H 2.817755 2.180427 3.443636 4.609764 4.941305 18 O 3.879122 3.879122 5.124247 6.052866 6.052866 19 O 3.243728 3.243728 3.951302 4.524566 4.524565 6 7 8 9 10 6 C 0.000000 7 C 2.474534 0.000000 8 C 3.749812 2.809035 0.000000 9 H 3.915456 4.616079 2.692373 0.000000 10 H 3.396921 5.304688 4.606184 2.494651 0.000000 11 H 2.138917 4.606184 5.304687 4.307903 2.464469 12 H 1.089755 2.692374 4.616079 5.005032 4.307902 13 H 2.717461 1.084202 3.869004 5.549176 5.913423 14 H 4.610925 3.869004 1.084202 2.493245 4.781932 15 S 3.893010 2.338989 2.338990 4.392755 5.680089 16 H 3.443635 1.086640 2.708113 4.959642 6.024468 17 H 4.248346 2.708113 1.086641 3.692520 5.558406 18 O 5.124246 3.083682 3.083683 5.509311 7.031250 19 O 3.951301 3.193269 3.193270 4.445991 5.358439 11 12 13 14 15 11 H 0.000000 12 H 2.494650 0.000000 13 H 4.781931 2.493245 0.000000 14 H 5.913424 5.549176 4.910475 0.000000 15 S 5.680089 4.392755 2.940518 2.940518 0.000000 16 H 5.558406 3.692521 1.796955 3.739687 2.482449 17 H 6.024467 4.959642 3.739688 1.796954 2.482449 18 O 7.031249 5.509311 3.554067 3.554068 1.427425 19 O 5.358437 4.445991 3.578182 3.578183 1.426078 16 17 18 19 16 H 0.000000 17 H 2.190463 0.000000 18 O 2.750497 2.750497 0.000000 19 O 3.686116 3.686117 2.561237 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0207336 0.7029740 0.6560899 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0025905965 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.chk" B after Tr= 0.082136 0.000000 -0.037861 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.370020480341E-02 A.U. after 14 cycles NFock= 13 Conv=0.93D-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=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=8.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.52D-04 Max=7.49D-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=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.01D-05 Max=1.12D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.62D-07 Max=4.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.63D-08 Max=8.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.60D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.58D-09 Max=3.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001041117 -0.000967132 0.000635719 2 6 0.001041541 0.000966960 0.000635492 3 6 -0.000520726 0.000139076 -0.000490854 4 6 0.000230028 0.000524659 -0.000003202 5 6 0.000229126 -0.000524211 -0.000003517 6 6 -0.000519809 -0.000139346 -0.000490747 7 6 -0.003544465 -0.002003484 0.002770005 8 6 -0.003544972 0.002003381 0.002769852 9 1 -0.000018157 0.000016561 -0.000015638 10 1 -0.000014837 -0.000004716 -0.000004514 11 1 -0.000014709 0.000004700 -0.000004465 12 1 -0.000018217 -0.000016568 -0.000015574 13 1 -0.000221878 -0.000203252 0.000294970 14 1 -0.000221732 0.000203323 0.000295011 15 16 0.005022860 0.000000053 -0.005388814 16 1 0.000362467 0.000211964 -0.000126368 17 1 0.000362597 -0.000211938 -0.000126274 18 8 0.000665503 -0.000000017 0.000506803 19 8 -0.000315737 -0.000000013 -0.001237885 ------------------------------------------------------------------- Cartesian Forces: Max 0.005388814 RMS 0.001404311 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 = 0.000004810 at pt 43 Maximum DWI gradient std dev = 0.055051661 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 0.704695 0.723809 -0.661236 2 6 0 0.704695 -0.723809 -0.661235 3 6 0 1.842512 -1.412146 -0.081965 4 6 0 2.897387 -0.721190 0.425865 5 6 0 2.897387 0.721191 0.425864 6 6 0 1.842511 1.412146 -0.081965 7 6 0 -0.467048 1.395682 -0.986124 8 6 0 -0.467048 -1.395683 -0.986123 9 1 0 1.825537 -2.501596 -0.081220 10 1 0 3.762018 -1.232681 0.847426 11 1 0 3.762017 1.232682 0.847426 12 1 0 1.825536 2.501596 -0.081221 13 1 0 -0.584120 2.445666 -0.741890 14 1 0 -0.584119 -2.445667 -0.741889 15 16 0 -1.751048 0.000000 0.332925 16 1 0 -1.114949 1.100664 -1.807483 17 1 0 -1.114949 -1.100665 -1.807482 18 8 0 -3.078200 0.000000 -0.197266 19 8 0 -1.380359 0.000001 1.712308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447619 0.000000 3 C 2.488471 1.450513 0.000000 4 C 2.842131 2.447385 1.359439 0.000000 5 C 2.447385 2.842131 2.433471 1.442381 0.000000 6 C 1.450513 2.488471 2.824293 2.433471 1.359439 7 C 1.389226 2.443518 3.746395 4.218328 3.710536 8 C 2.443518 1.389226 2.480290 3.710536 4.218327 9 H 3.463516 2.180190 1.089582 2.139122 3.433999 10 H 3.930794 3.447061 2.140206 1.089460 2.177823 11 H 3.447061 3.930793 3.397556 2.177823 1.089460 12 H 2.180190 3.463516 3.913779 3.433999 2.139122 13 H 2.152287 3.422444 4.605080 4.849075 4.056890 14 H 3.422444 2.152287 2.718860 4.056890 4.849074 15 S 2.746439 2.746439 3.883293 4.704966 4.704965 16 H 2.183347 2.820229 4.247140 4.940226 4.607676 17 H 2.820229 2.183347 3.438168 4.607676 4.940226 18 O 3.879364 3.879364 5.120630 6.051120 6.051120 19 O 3.241150 3.241151 3.949743 4.524839 4.524838 6 7 8 9 10 6 C 0.000000 7 C 2.480290 0.000000 8 C 3.746394 2.791366 0.000000 9 H 3.913779 4.611244 2.701451 0.000000 10 H 3.397556 5.306147 4.612317 2.494492 0.000000 11 H 2.140206 4.612317 5.306147 4.307803 2.465362 12 H 1.089582 2.701451 4.611244 5.003191 4.307803 13 H 2.718861 1.084353 3.850886 5.542412 5.911436 14 H 4.605079 3.850886 1.084353 2.499210 4.783949 15 S 3.883292 2.310081 2.310082 4.384228 5.672575 16 H 3.438168 1.086941 2.706687 4.960112 6.023109 17 H 4.247140 2.706687 1.086941 3.686331 5.554347 18 O 5.120630 3.064040 3.064041 5.506186 7.028475 19 O 3.949742 3.172318 3.172318 4.444378 5.358318 11 12 13 14 15 11 H 0.000000 12 H 2.494492 0.000000 13 H 4.783949 2.499211 0.000000 14 H 5.911436 5.542412 4.891333 0.000000 15 S 5.672575 4.384227 2.915172 2.915173 0.000000 16 H 5.554347 3.686332 1.796190 3.740820 2.489463 17 H 6.023109 4.960112 3.740819 1.796190 2.489463 18 O 7.028475 5.506185 3.535298 3.535299 1.429138 19 O 5.358317 4.444376 3.555047 3.555048 1.428323 16 17 18 19 16 H 0.000000 17 H 2.201329 0.000000 18 O 2.767420 2.767420 0.000000 19 O 3.697408 3.697408 2.555217 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0360055 0.7046813 0.6575015 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2770107360 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.chk" B after Tr= -0.000057 0.000000 0.000048 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.263636409767E-02 A.U. after 15 cycles NFock= 14 Conv=0.30D-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 0.002107778 -0.001975844 0.001447500 2 6 0.002107776 0.001975817 0.001447460 3 6 -0.001056899 0.000385376 -0.001119614 4 6 0.000484358 0.001129330 -0.000036307 5 6 0.000484347 -0.001129297 -0.000036315 6 6 -0.001056880 -0.000385382 -0.001119624 7 6 -0.007996885 -0.004961736 0.006700772 8 6 -0.007996926 0.004961736 0.006700755 9 1 -0.000045925 0.000042682 -0.000039188 10 1 -0.000035983 -0.000017574 -0.000004048 11 1 -0.000035980 0.000017575 -0.000004048 12 1 -0.000045928 -0.000042682 -0.000039188 13 1 -0.000536512 -0.000453506 0.000725906 14 1 -0.000536513 0.000453509 0.000725907 15 16 0.011912799 0.000000015 -0.012764116 16 1 0.000713439 0.000392533 -0.000447639 17 1 0.000713439 -0.000392531 -0.000447640 18 8 0.001569501 -0.000000009 0.001176700 19 8 -0.000749005 -0.000000011 -0.002867272 ------------------------------------------------------------------- Cartesian Forces: Max 0.012764116 RMS 0.003290425 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 = 0.000005561 at pt 69 Maximum DWI gradient std dev = 0.025489700 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 = 0.48848 # 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 0.708098 0.720449 -0.658743 2 6 0 0.708098 -0.720449 -0.658742 3 6 0 1.840866 -1.411414 -0.083868 4 6 0 2.898147 -0.719312 0.425758 5 6 0 2.898147 0.719312 0.425758 6 6 0 1.840866 1.411414 -0.083868 7 6 0 -0.480590 1.386918 -0.974159 8 6 0 -0.480589 -1.386919 -0.974158 9 1 0 1.824590 -2.500686 -0.082002 10 1 0 3.761262 -1.233146 0.847432 11 1 0 3.761261 1.233147 0.847432 12 1 0 1.824589 2.500686 -0.082002 13 1 0 -0.595014 2.436633 -0.726797 14 1 0 -0.595013 -2.436634 -0.726796 15 16 0 -1.743283 0.000000 0.324601 16 1 0 -1.102868 1.107445 -1.820754 17 1 0 -1.102868 -1.107447 -1.820753 18 8 0 -3.076159 0.000000 -0.195757 19 8 0 -1.381317 0.000001 1.708627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440898 0.000000 3 C 2.481630 1.446056 0.000000 4 C 2.836436 2.443861 1.362559 0.000000 5 C 2.443861 2.836436 2.432603 1.438624 0.000000 6 C 1.446056 2.481629 2.822828 2.432603 1.362559 7 C 1.398802 2.439972 3.743320 4.220408 3.717705 8 C 2.439972 1.398802 2.486438 3.717705 4.220407 9 H 3.457585 2.179089 1.089395 2.140943 3.432016 10 H 3.925163 3.442852 2.141733 1.089404 2.175976 11 H 3.442852 3.925163 3.398373 2.175976 1.089404 12 H 2.179089 3.457585 3.912135 3.432016 2.140943 13 H 2.155927 3.416124 4.599385 4.846705 4.059526 14 H 3.416124 2.155927 2.719916 4.059526 4.846705 15 S 2.737751 2.737751 3.873637 4.697927 4.697926 16 H 2.186237 2.823308 4.245821 4.938824 4.604952 17 H 2.823308 2.186237 3.431433 4.604952 4.938824 18 O 3.879949 3.879949 5.116811 6.049465 6.049465 19 O 3.238694 3.238694 3.948113 4.525149 4.525149 6 7 8 9 10 6 C 0.000000 7 C 2.486438 0.000000 8 C 3.743320 2.773838 0.000000 9 H 3.912135 4.606872 2.711138 0.000000 10 H 3.398373 5.308130 4.618998 2.494234 0.000000 11 H 2.141733 4.618998 5.308129 4.307674 2.466293 12 H 1.089395 2.711139 4.606872 5.001372 4.307674 13 H 2.719916 1.084519 3.833254 5.536007 5.909536 14 H 4.599385 3.833254 1.084519 2.504864 4.785782 15 S 3.873636 2.281384 2.281385 4.375897 5.665158 16 H 3.431434 1.087225 2.706623 4.961036 6.021407 17 H 4.245821 2.706623 1.087225 3.678910 5.549303 18 O 5.116810 3.044082 3.044082 5.503064 7.025612 19 O 3.948112 3.151538 3.151538 4.442705 5.358025 11 12 13 14 15 11 H 0.000000 12 H 2.494234 0.000000 13 H 4.785783 2.504864 0.000000 14 H 5.909536 5.536006 4.873268 0.000000 15 S 5.665158 4.375896 2.891564 2.891564 0.000000 16 H 5.549304 3.678911 1.794825 3.743682 2.497822 17 H 6.021407 4.961036 3.743682 1.794825 2.497822 18 O 7.025612 5.503064 3.517850 3.517851 1.430850 19 O 5.358024 4.442703 3.533658 3.533659 1.430576 16 17 18 19 16 H 0.000000 17 H 2.214891 0.000000 18 O 2.785845 2.785845 0.000000 19 O 3.709514 3.709514 2.549346 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0511266 0.7063149 0.6588667 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5413710113 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.610363417536E-03 A.U. after 15 cycles NFock= 14 Conv=0.35D-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 0.003433917 -0.003028551 0.002538335 2 6 0.003433911 0.003028531 0.002538314 3 6 -0.001728382 0.000671279 -0.001964049 4 6 0.000842768 0.001954749 -0.000063509 5 6 0.000842776 -0.001954731 -0.000063508 6 6 -0.001728377 -0.000671277 -0.001964056 7 6 -0.013393268 -0.008526493 0.011342629 8 6 -0.013393293 0.008526498 0.011342611 9 1 -0.000077709 0.000073186 -0.000057483 10 1 -0.000066519 -0.000036104 0.000006925 11 1 -0.000066518 0.000036105 0.000006924 12 1 -0.000077710 -0.000073186 -0.000057484 13 1 -0.000859481 -0.000735513 0.001165355 14 1 -0.000859485 0.000735514 0.001165355 15 16 0.019849677 0.000000013 -0.021293375 16 1 0.001153663 0.000664510 -0.000858409 17 1 0.001153661 -0.000664509 -0.000858411 18 8 0.002719613 -0.000000009 0.001877773 19 8 -0.001179245 -0.000000013 -0.004803936 ------------------------------------------------------------------- Cartesian Forces: Max 0.021293375 RMS 0.005514082 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 = 0.000003321 at pt 70 Maximum DWI gradient std dev = 0.010990856 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.73274 # 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 0.711633 0.717342 -0.656049 2 6 0 0.711633 -0.717342 -0.656049 3 6 0 1.839121 -1.410717 -0.085923 4 6 0 2.899014 -0.717271 0.425679 5 6 0 2.899014 0.717272 0.425679 6 6 0 1.839120 1.410717 -0.085923 7 6 0 -0.494349 1.378115 -0.962297 8 6 0 -0.494349 -1.378116 -0.962297 9 1 0 1.823687 -2.499811 -0.082649 10 1 0 3.760424 -1.233643 0.847586 11 1 0 3.760423 1.233644 0.847586 12 1 0 1.823686 2.499811 -0.082649 13 1 0 -0.605346 2.427888 -0.712689 14 1 0 -0.605345 -2.427888 -0.712688 15 16 0 -1.735628 0.000000 0.316379 16 1 0 -1.090058 1.115169 -1.833478 17 1 0 -1.090058 -1.115171 -1.833477 18 8 0 -3.074022 0.000000 -0.194347 19 8 0 -1.382189 0.000001 1.704902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434684 0.000000 3 C 2.474855 1.441194 0.000000 4 C 2.830704 2.440240 1.366008 0.000000 5 C 2.440240 2.830704 2.431758 1.434543 0.000000 6 C 1.441194 2.474855 2.821434 2.431758 1.366008 7 C 1.408830 2.437032 3.740415 4.222800 3.725333 8 C 2.437032 1.408830 2.492824 3.725333 4.222800 9 H 3.451887 2.177762 1.089208 2.142936 3.429920 10 H 3.919488 3.438402 2.143408 1.089345 2.173960 11 H 3.438402 3.919488 3.399336 2.173960 1.089345 12 H 2.177762 3.451887 3.910560 3.429920 2.142936 13 H 2.159539 3.410295 4.593816 4.844425 4.062343 14 H 3.410295 2.159539 2.720825 4.062342 4.844424 15 S 2.729337 2.729337 3.864039 4.691090 4.691090 16 H 2.188766 2.826752 4.244307 4.937036 4.601609 17 H 2.826752 2.188766 3.423650 4.601609 4.937036 18 O 3.880584 3.880584 5.112812 6.047815 6.047815 19 O 3.236164 3.236165 3.946392 4.525438 4.525438 6 7 8 9 10 6 C 0.000000 7 C 2.492824 0.000000 8 C 3.740414 2.756232 0.000000 9 H 3.910560 4.602759 2.721262 0.000000 10 H 3.399336 5.310372 4.625974 2.493887 0.000000 11 H 2.143408 4.625974 5.310372 4.307548 2.467287 12 H 1.089208 2.721262 4.602759 4.999623 4.307548 13 H 2.720825 1.084733 3.815795 5.529861 5.907725 14 H 4.593815 3.815795 1.084733 2.510442 4.787548 15 S 3.864038 2.252774 2.252774 4.367722 5.657794 16 H 3.423650 1.087642 2.707452 4.962196 6.019319 17 H 4.244307 2.707452 1.087642 3.670495 5.543402 18 O 5.112812 3.023849 3.023849 5.499917 7.022617 19 O 3.946391 3.130720 3.130721 4.440950 5.357549 11 12 13 14 15 11 H 0.000000 12 H 2.493886 0.000000 13 H 4.787548 2.510442 0.000000 14 H 5.907725 5.529861 4.855776 0.000000 15 S 5.657794 4.367722 2.868999 2.869000 0.000000 16 H 5.543402 3.670495 1.792858 3.747582 2.506441 17 H 6.019319 4.962197 3.747582 1.792858 2.506441 18 O 7.022617 5.499916 3.501096 3.501097 1.432530 19 O 5.357548 4.440948 3.513241 3.513242 1.432799 16 17 18 19 16 H 0.000000 17 H 2.230340 0.000000 18 O 2.804721 2.804722 0.000000 19 O 3.721434 3.721434 2.543511 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0662472 0.7079197 0.6602023 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8031262905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.246400712621E-02 A.U. after 17 cycles NFock= 16 Conv=0.75D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-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=6.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.56D-08 Max=8.02D-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 0.004654587 -0.003723436 0.003772335 2 6 0.004654583 0.003723423 0.003772318 3 6 -0.002408666 0.000908376 -0.002886055 4 6 0.001249886 0.002831031 -0.000104878 5 6 0.001249892 -0.002831016 -0.000104879 6 6 -0.002408659 -0.000908372 -0.002886062 7 6 -0.018854603 -0.012193705 0.016054115 8 6 -0.018854624 0.012193712 0.016054094 9 1 -0.000104438 0.000098890 -0.000068601 10 1 -0.000101010 -0.000058311 0.000024725 11 1 -0.000101007 0.000058312 0.000024724 12 1 -0.000104439 -0.000098891 -0.000068603 13 1 -0.001175321 -0.001011991 0.001578689 14 1 -0.001175327 0.001011991 0.001578693 15 16 0.027736880 0.000000000 -0.029880080 16 1 0.001601109 0.000976752 -0.001203281 17 1 0.001601107 -0.000976748 -0.001203285 18 8 0.004041896 -0.000000007 0.002482283 19 8 -0.001501848 -0.000000011 -0.006936252 ------------------------------------------------------------------- Cartesian Forces: Max 0.029880080 RMS 0.007754192 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 = 0.000002983 at pt 13 Maximum DWI gradient std dev = 0.007490096 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 = 0.97702 # 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 0.715013 0.714707 -0.653194 2 6 0 0.715013 -0.714708 -0.653194 3 6 0 1.837363 -1.410074 -0.088073 4 6 0 2.899944 -0.715174 0.425587 5 6 0 2.899944 0.715175 0.425587 6 6 0 1.837363 1.410074 -0.088073 7 6 0 -0.508144 1.369173 -0.950399 8 6 0 -0.508144 -1.369174 -0.950398 9 1 0 1.822844 -2.498998 -0.083198 10 1 0 3.759524 -1.234184 0.847847 11 1 0 3.759524 1.234185 0.847847 12 1 0 1.822843 2.498998 -0.083198 13 1 0 -0.615534 2.419207 -0.699011 14 1 0 -0.615533 -2.419208 -0.699010 15 16 0 -1.728013 0.000000 0.308156 16 1 0 -1.077019 1.123481 -1.845022 17 1 0 -1.077019 -1.123483 -1.845021 18 8 0 -3.071736 0.000000 -0.193029 19 8 0 -1.382965 0.000001 1.701017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429415 0.000000 3 C 2.468548 1.436163 0.000000 4 C 2.825288 2.436738 1.369602 0.000000 5 C 2.436738 2.825288 2.430968 1.430349 0.000000 6 C 1.436163 2.468547 2.820147 2.430968 1.369602 7 C 1.418721 2.434544 3.737543 4.225270 3.733110 8 C 2.434544 1.418721 2.499336 3.733110 4.225270 9 H 3.446751 2.176207 1.089032 2.145002 3.427815 10 H 3.914122 3.433952 2.145131 1.089290 2.171907 11 H 3.433952 3.914122 3.400404 2.171907 1.089290 12 H 2.176207 3.446751 3.909102 3.427815 2.145002 13 H 2.162816 3.404978 4.588392 4.842278 4.065345 14 H 3.404978 2.162816 2.721818 4.065345 4.842277 15 S 2.720915 2.720915 3.854506 4.684363 4.684362 16 H 2.190646 2.830331 4.242570 4.934831 4.597675 17 H 2.830331 2.190646 3.415059 4.597675 4.934831 18 O 3.880982 3.880982 5.108677 6.046083 6.046083 19 O 3.233361 3.233362 3.944575 4.525650 4.525650 6 7 8 9 10 6 C 0.000000 7 C 2.499336 0.000000 8 C 3.737542 2.738348 0.000000 9 H 3.909102 4.598728 2.731674 0.000000 10 H 3.400405 5.312641 4.633022 2.493457 0.000000 11 H 2.145131 4.633023 5.312640 4.307462 2.468369 12 H 1.089032 2.731674 4.598728 4.997997 4.307462 13 H 2.721819 1.085034 3.798232 5.523917 5.906028 14 H 4.588392 3.798231 1.085034 2.516202 4.789381 15 S 3.854505 2.224113 2.224113 4.359672 5.650446 16 H 3.415059 1.088271 2.708745 4.963425 6.016833 17 H 4.242570 2.708745 1.088271 3.661321 5.536781 18 O 5.108676 3.003373 3.003373 5.496723 7.019455 19 O 3.944574 3.109655 3.109655 4.439103 5.356894 11 12 13 14 15 11 H 0.000000 12 H 2.493457 0.000000 13 H 4.789381 2.516202 0.000000 14 H 5.906028 5.523917 4.838415 0.000000 15 S 5.650446 4.359671 2.846851 2.846851 0.000000 16 H 5.536781 3.661321 1.790312 3.751928 2.514394 17 H 6.016833 4.963426 3.751928 1.790312 2.514394 18 O 7.019454 5.496722 3.484467 3.484468 1.434147 19 O 5.356893 4.439101 3.493085 3.493086 1.434963 16 17 18 19 16 H 0.000000 17 H 2.246964 0.000000 18 O 2.823151 2.823152 0.000000 19 O 3.732318 3.732319 2.537588 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0815238 0.7095382 0.6615250 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0690822661 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.651308358130E-02 A.U. after 15 cycles NFock= 14 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=1.42D-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=5.63D-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 0.005338025 -0.003810187 0.004953846 2 6 0.005338019 0.003810173 0.004953831 3 6 -0.002924347 0.001034053 -0.003702984 4 6 0.001613565 0.003529893 -0.000191096 5 6 0.001613577 -0.003529877 -0.000191097 6 6 -0.002924342 -0.001034055 -0.003702987 7 6 -0.023428953 -0.015507098 0.020254867 8 6 -0.023428976 0.015507110 0.020254849 9 1 -0.000119184 0.000112748 -0.000074222 10 1 -0.000132620 -0.000081126 0.000043218 11 1 -0.000132620 0.000081127 0.000043216 12 1 -0.000119185 -0.000112746 -0.000074224 13 1 -0.001470609 -0.001259648 0.001947069 14 1 -0.001470613 0.001259652 0.001947067 15 16 0.034577853 0.000000013 -0.037524578 16 1 0.001951197 0.001255525 -0.001364923 17 1 0.001951199 -0.001255527 -0.001364923 18 8 0.005418962 -0.000000012 0.002905846 19 8 -0.001650948 -0.000000019 -0.009112778 ------------------------------------------------------------------- Cartesian Forces: Max 0.037524578 RMS 0.009704633 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 = 0.000005113 at pt 27 Maximum DWI gradient std dev = 0.005919535 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 = 1.22130 # 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 0.718031 0.712631 -0.650202 2 6 0 0.718031 -0.712632 -0.650202 3 6 0 1.835667 -1.409503 -0.090268 4 6 0 2.900900 -0.713111 0.425450 5 6 0 2.900899 0.713111 0.425450 6 6 0 1.835666 1.409503 -0.090268 7 6 0 -0.521835 1.360042 -0.938372 8 6 0 -0.521834 -1.360043 -0.938371 9 1 0 1.822085 -2.498272 -0.083685 10 1 0 3.758587 -1.234774 0.848172 11 1 0 3.758586 1.234775 0.848172 12 1 0 1.822084 2.498272 -0.083685 13 1 0 -0.625876 2.410445 -0.685354 14 1 0 -0.625875 -2.410446 -0.685352 15 16 0 -1.720394 0.000000 0.299855 16 1 0 -1.064204 1.132077 -1.854923 17 1 0 -1.064204 -1.132079 -1.854922 18 8 0 -3.069264 0.000000 -0.191795 19 8 0 -1.383638 0.000001 1.696885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425263 0.000000 3 C 2.462944 1.431176 0.000000 4 C 2.820405 2.433504 1.373189 0.000000 5 C 2.433504 2.820404 2.430263 1.426221 0.000000 6 C 1.431176 2.462943 2.819007 2.430263 1.373189 7 C 1.428093 2.432342 3.734632 4.227657 3.740807 8 C 2.432342 1.428093 2.505900 3.740807 4.227657 9 H 3.442351 2.174486 1.088873 2.147059 3.425790 10 H 3.909283 3.429684 2.146817 1.089245 2.169926 11 H 3.429684 3.909283 3.401543 2.169926 1.089245 12 H 2.174486 3.442351 3.907804 3.425790 2.147059 13 H 2.165616 3.400137 4.583156 4.840313 4.068534 14 H 3.400137 2.165616 2.723086 4.068534 4.840313 15 S 2.712263 2.712263 3.845057 4.677677 4.677677 16 H 2.191723 2.833843 4.240624 4.932227 4.593221 17 H 2.833843 2.191723 3.405909 4.593221 4.932227 18 O 3.880926 3.880926 5.104445 6.044202 6.044202 19 O 3.230120 3.230120 3.942657 4.525742 4.525742 6 7 8 9 10 6 C 0.000000 7 C 2.505900 0.000000 8 C 3.734632 2.720085 0.000000 9 H 3.907804 4.594675 2.742264 0.000000 10 H 3.401543 5.314774 4.639982 2.492955 0.000000 11 H 2.146817 4.639982 5.314774 4.307439 2.469548 12 H 1.088873 2.742265 4.594675 4.996544 4.307439 13 H 2.723087 1.085444 3.780400 5.518154 5.904476 14 H 4.583156 3.780400 1.085444 2.522346 4.791389 15 S 3.845057 2.195328 2.195329 4.351739 5.643098 16 H 3.405909 1.089127 2.710147 4.964613 6.013985 17 H 4.240624 2.710147 1.089127 3.651634 5.529609 18 O 5.104444 2.982698 2.982699 5.493483 7.016107 19 O 3.942656 3.088203 3.088204 4.437168 5.356068 11 12 13 14 15 11 H 0.000000 12 H 2.492955 0.000000 13 H 4.791389 2.522346 0.000000 14 H 5.904476 5.518154 4.820891 0.000000 15 S 5.643098 4.351738 2.824686 2.824687 0.000000 16 H 5.529609 3.651634 1.787246 3.756261 2.520962 17 H 6.013985 4.964614 3.756261 1.787246 2.520962 18 O 7.016106 5.493482 3.467563 3.467564 1.435677 19 O 5.356067 4.437166 3.472680 3.472681 1.437045 16 17 18 19 16 H 0.000000 17 H 2.264156 0.000000 18 O 2.840398 2.840398 0.000000 19 O 3.741520 3.741520 2.531491 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0970755 0.7112008 0.6628464 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3441521082 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113509128672E-01 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-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=4.32D-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=9.45D-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 0.005337191 -0.003364231 0.005967038 2 6 0.005337185 0.003364221 0.005967023 3 6 -0.003193714 0.001030084 -0.004306170 4 6 0.001875337 0.003932419 -0.000336921 5 6 0.001875346 -0.003932405 -0.000336921 6 6 -0.003193709 -0.001030084 -0.004306174 7 6 -0.026660516 -0.018194890 0.023647629 8 6 -0.026660537 0.018194907 0.023647611 9 1 -0.000120063 0.000113038 -0.000077607 10 1 -0.000156603 -0.000101698 0.000057231 11 1 -0.000156602 0.000101699 0.000057230 12 1 -0.000120064 -0.000113038 -0.000077609 13 1 -0.001733182 -0.001465412 0.002262653 14 1 -0.001733187 0.001465415 0.002262653 15 16 0.039881538 0.000000007 -0.043710735 16 1 0.002147038 0.001457019 -0.001319571 17 1 0.002147038 -0.001457019 -0.001319574 18 8 0.006741598 -0.000000011 0.003124219 19 8 -0.001614095 -0.000000019 -0.011202004 ------------------------------------------------------------------- Cartesian Forces: Max 0.043710735 RMS 0.011217787 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 = 0.004699521 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 = 1.46557 # 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 0.720572 0.711099 -0.647080 2 6 0 0.720572 -0.711099 -0.647080 3 6 0 1.834075 -1.409023 -0.092469 4 6 0 2.901855 -0.711143 0.425242 5 6 0 2.901855 0.711143 0.425242 6 6 0 1.834074 1.409023 -0.092469 7 6 0 -0.535325 1.350727 -0.926172 8 6 0 -0.535325 -1.350728 -0.926171 9 1 0 1.821432 -2.497652 -0.084143 10 1 0 3.757635 -1.235407 0.848523 11 1 0 3.757634 1.235408 0.848523 12 1 0 1.821431 2.497652 -0.084143 13 1 0 -0.636537 2.401532 -0.671461 14 1 0 -0.636537 -2.401533 -0.671459 15 16 0 -1.712754 0.000000 0.291439 16 1 0 -1.051985 1.140732 -1.862901 17 1 0 -1.051985 -1.140734 -1.862900 18 8 0 -3.066590 0.000000 -0.190646 19 8 0 -1.384196 0.000001 1.692452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422198 0.000000 3 C 2.458129 1.426387 0.000000 4 C 2.816139 2.430611 1.376669 0.000000 5 C 2.430611 2.816139 2.429668 1.422286 0.000000 6 C 1.426387 2.458129 2.818047 2.429668 1.376669 7 C 1.436765 2.430287 3.731667 4.229874 3.748279 8 C 2.430287 1.436765 2.512471 3.748279 4.229874 9 H 3.438731 2.172685 1.088734 2.149047 3.423909 10 H 3.905056 3.425708 2.148416 1.089210 2.168083 11 H 3.425708 3.905056 3.402729 2.168083 1.089210 12 H 2.172685 3.438731 3.906705 3.423910 2.149047 13 H 2.167927 3.395705 4.578154 4.838567 4.071903 14 H 3.395705 2.167927 2.724744 4.071902 4.838566 15 S 2.703249 2.703249 3.835717 4.671000 4.671000 16 H 2.191977 2.837157 4.238517 4.929289 4.588354 17 H 2.837157 2.191977 3.396432 4.588354 4.929289 18 O 3.880282 3.880282 5.100147 6.042133 6.042133 19 O 3.226316 3.226317 3.940629 4.525680 4.525679 6 7 8 9 10 6 C 0.000000 7 C 2.512471 0.000000 8 C 3.731667 2.701455 0.000000 9 H 3.906705 4.590571 2.752953 0.000000 10 H 3.402729 5.316685 4.646756 2.492391 0.000000 11 H 2.148416 4.646756 5.316685 4.307492 2.470815 12 H 1.088734 2.752953 4.590571 4.995305 4.307492 13 H 2.724744 1.085962 3.762257 5.512583 5.903087 14 H 4.578154 3.762257 1.085962 2.528989 4.793635 15 S 3.835717 2.166421 2.166421 4.343938 5.635755 16 H 3.396432 1.090182 2.711415 4.965717 6.010849 17 H 4.238517 2.711415 1.090182 3.641666 5.522067 18 O 5.100146 2.961885 2.961885 5.490206 7.012571 19 O 3.940628 3.066306 3.066307 4.435156 5.355079 11 12 13 14 15 11 H 0.000000 12 H 2.492391 0.000000 13 H 4.793636 2.528990 0.000000 14 H 5.903086 5.512582 4.803066 0.000000 15 S 5.635754 4.343937 2.802281 2.802281 0.000000 16 H 5.522067 3.641666 1.783745 3.760289 2.525681 17 H 6.010849 4.965717 3.760289 1.783745 2.525681 18 O 7.012570 5.490205 3.450173 3.450174 1.437107 19 O 5.355078 4.435154 3.451729 3.451729 1.439023 16 17 18 19 16 H 0.000000 17 H 2.281465 0.000000 18 O 2.855930 2.855930 0.000000 19 O 3.748622 3.748622 2.525175 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1129707 0.7129253 0.6641722 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6311424767 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.167589095497E-01 A.U. after 14 cycles NFock= 13 Conv=0.96D-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=3.12D-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 0.004760256 -0.002625848 0.006790273 2 6 0.004760250 0.002625839 0.006790260 3 6 -0.003234511 0.000913287 -0.004675595 4 6 0.002022328 0.004040542 -0.000539482 5 6 0.002022337 -0.004040529 -0.000539482 6 6 -0.003234505 -0.000913287 -0.004675599 7 6 -0.028552367 -0.020153850 0.026177948 8 6 -0.028552389 0.020153870 0.026177930 9 1 -0.000109145 0.000101949 -0.000081725 10 1 -0.000171438 -0.000118007 0.000063799 11 1 -0.000171436 0.000118007 0.000063798 12 1 -0.000109145 -0.000101949 -0.000081727 13 1 -0.001953182 -0.001622450 0.002524150 14 1 -0.001953186 0.001622453 0.002524150 15 16 0.043584305 0.000000002 -0.048332033 16 1 0.002184239 0.001573365 -0.001109960 17 1 0.002184240 -0.001573364 -0.001109962 18 8 0.007932619 -0.000000010 0.003146424 19 8 -0.001409269 -0.000000019 -0.013113165 ------------------------------------------------------------------- Cartesian Forces: Max 0.048332033 RMS 0.012281456 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 = 0.000004987 at pt 29 Maximum DWI gradient std dev = 0.003792289 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.70984 # 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 0.722584 0.710041 -0.643823 2 6 0 0.722584 -0.710042 -0.643823 3 6 0 1.832609 -1.408647 -0.094649 4 6 0 2.902792 -0.709310 0.424944 5 6 0 2.902792 0.709310 0.424944 6 6 0 1.832608 1.408647 -0.094649 7 6 0 -0.548551 1.341270 -0.913782 8 6 0 -0.548551 -1.341271 -0.913782 9 1 0 1.820898 -2.497152 -0.084602 10 1 0 3.756688 -1.236075 0.848865 11 1 0 3.756687 1.236076 0.848865 12 1 0 1.820897 2.497152 -0.084602 13 1 0 -0.647585 2.392459 -0.657176 14 1 0 -0.647585 -2.392460 -0.657175 15 16 0 -1.705092 0.000000 0.282893 16 1 0 -1.040652 1.149296 -1.868837 17 1 0 -1.040651 -1.149298 -1.868836 18 8 0 -3.063706 0.000000 -0.189594 19 8 0 -1.384623 0.000001 1.687684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420083 0.000000 3 C 2.454095 1.421899 0.000000 4 C 2.812495 2.428080 1.379979 0.000000 5 C 2.428080 2.812495 2.429199 1.418620 0.000000 6 C 1.421899 2.454095 2.817293 2.429199 1.379979 7 C 1.444684 2.428279 3.728665 4.231883 3.755440 8 C 2.428279 1.444684 2.519015 3.755440 4.231883 9 H 3.435857 2.170895 1.088615 2.150933 3.422212 10 H 3.901445 3.422077 2.149902 1.089187 2.166419 11 H 3.422077 3.901445 3.403947 2.166419 1.089187 12 H 2.170895 3.435857 3.905829 3.422212 2.150933 13 H 2.169809 3.391615 4.573424 4.837059 4.075433 14 H 3.391615 2.169809 2.726845 4.075433 4.837058 15 S 2.693803 2.693803 3.826507 4.664322 4.664322 16 H 2.191484 2.840211 4.236324 4.926114 4.583205 17 H 2.840211 2.191484 3.386831 4.583205 4.926114 18 O 3.878978 3.878978 5.095802 6.039857 6.039857 19 O 3.221863 3.221863 3.938474 4.525435 4.525434 6 7 8 9 10 6 C 0.000000 7 C 2.519015 0.000000 8 C 3.728664 2.682540 0.000000 9 H 3.905829 4.586427 2.763673 0.000000 10 H 3.403947 5.318337 4.653285 2.491778 0.000000 11 H 2.149902 4.653285 5.318337 4.307625 2.472151 12 H 1.088615 2.763673 4.586427 4.994304 4.307625 13 H 2.726845 1.086579 3.743847 5.507227 5.901868 14 H 4.573424 3.743847 1.086579 2.536180 4.796144 15 S 3.826506 2.137434 2.137435 4.336292 5.628432 16 H 3.386831 1.091396 2.712419 4.966744 6.007526 17 H 4.236324 2.712419 1.091396 3.631620 5.514335 18 O 5.095801 2.940996 2.940997 5.486907 7.008855 19 O 3.938473 3.043952 3.043953 4.433073 5.353930 11 12 13 14 15 11 H 0.000000 12 H 2.491778 0.000000 13 H 4.796144 2.536180 0.000000 14 H 5.901867 5.507227 4.784920 0.000000 15 S 5.628432 4.336292 2.779553 2.779553 0.000000 16 H 5.514335 3.631621 1.779909 3.763863 2.528301 17 H 6.007526 4.966744 3.763863 1.779909 2.528301 18 O 7.008854 5.486906 3.432220 3.432221 1.438428 19 O 5.353930 4.433071 3.430080 3.430081 1.440880 16 17 18 19 16 H 0.000000 17 H 2.298594 0.000000 18 O 2.869405 2.869406 0.000000 19 O 3.753403 3.753403 2.518629 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1292412 0.7147210 0.6655044 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9313905453 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.225344114253E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-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=6.44D-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=6.53D-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 0.003807589 -0.001820583 0.007448870 2 6 0.003807585 0.001820577 0.007448859 3 6 -0.003109460 0.000716121 -0.004839268 4 6 0.002066105 0.003915220 -0.000787804 5 6 0.002066114 -0.003915209 -0.000787804 6 6 -0.003109453 -0.000716121 -0.004839272 7 6 -0.029308244 -0.021372429 0.027903078 8 6 -0.029308269 0.021372453 0.027903063 9 1 -0.000090183 0.000083049 -0.000088609 10 1 -0.000177268 -0.000129047 0.000061818 11 1 -0.000177267 0.000129048 0.000061817 12 1 -0.000090183 -0.000083049 -0.000088611 13 1 -0.002123387 -0.001728443 0.002732981 14 1 -0.002123392 0.001728446 0.002732982 15 16 0.045813555 -0.000000002 -0.051467436 16 1 0.002087831 0.001617173 -0.000798782 17 1 0.002087832 -0.001617173 -0.000798784 18 8 0.008943321 -0.000000011 0.002990041 19 8 -0.001062824 -0.000000021 -0.014787137 ------------------------------------------------------------------- Cartesian Forces: Max 0.051467436 RMS 0.012940282 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 = 0.003171060 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.95412 # 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 0.724053 0.709373 -0.640414 2 6 0 0.724053 -0.709373 -0.640413 3 6 0 1.831272 -1.408380 -0.096792 4 6 0 2.903699 -0.707632 0.424538 5 6 0 2.903698 0.707632 0.424538 6 6 0 1.831272 1.408380 -0.096792 7 6 0 -0.561471 1.331733 -0.901200 8 6 0 -0.561471 -1.331734 -0.901199 9 1 0 1.820491 -2.496778 -0.085093 10 1 0 3.755761 -1.236764 0.849163 11 1 0 3.755761 1.236765 0.849163 12 1 0 1.820490 2.496778 -0.085093 13 1 0 -0.659028 2.383250 -0.642396 14 1 0 -0.659027 -2.383251 -0.642394 15 16 0 -1.697421 0.000000 0.274220 16 1 0 -1.030415 1.157690 -1.872722 17 1 0 -1.030415 -1.157692 -1.872721 18 8 0 -3.060614 0.000000 -0.188654 19 8 0 -1.384902 0.000001 1.682561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418746 0.000000 3 C 2.450783 1.417769 0.000000 4 C 2.809427 2.425897 1.383088 0.000000 5 C 2.425897 2.809427 2.428866 1.415264 0.000000 6 C 1.417769 2.450783 2.816761 2.428866 1.383088 7 C 1.451866 2.426252 3.725656 4.233674 3.762244 8 C 2.426252 1.451866 2.525503 3.762244 4.233673 9 H 3.433651 2.169187 1.088514 2.152698 3.420718 10 H 3.898403 3.418806 2.151265 1.089173 2.164947 11 H 3.418806 3.898403 3.405185 2.164947 1.089173 12 H 2.169187 3.433651 3.905191 3.420718 2.152698 13 H 2.171355 3.387807 4.568998 4.835795 4.079100 14 H 3.387807 2.171355 2.729404 4.079100 4.835795 15 S 2.683897 2.683897 3.817442 4.657643 4.657643 16 H 2.190372 2.843003 4.234135 4.922812 4.577904 17 H 2.843003 2.190372 3.377280 4.577904 4.922812 18 O 3.876984 3.876984 5.091417 6.037365 6.037365 19 O 3.216692 3.216692 3.936167 4.524982 4.524981 6 7 8 9 10 6 C 0.000000 7 C 2.525503 0.000000 8 C 3.725656 2.663467 0.000000 9 H 3.905191 4.582278 2.774364 0.000000 10 H 3.405185 5.319722 4.659536 2.491133 0.000000 11 H 2.151265 4.659536 5.319722 4.307836 2.473530 12 H 1.088514 2.774365 4.582278 4.993557 4.307836 13 H 2.729404 1.087283 3.725266 5.502116 5.900815 14 H 4.568997 3.725266 1.087283 2.543911 4.798909 15 S 3.817441 2.108438 2.108438 4.328823 5.621151 16 H 3.377280 1.092728 2.713116 4.967738 6.004128 17 H 4.234135 2.713116 1.092728 3.621661 5.506577 18 O 5.091417 2.920095 2.920095 5.483595 7.004972 19 O 3.936166 3.021154 3.021154 4.430920 5.352621 11 12 13 14 15 11 H 0.000000 12 H 2.491132 0.000000 13 H 4.798910 2.543911 0.000000 14 H 5.900814 5.502115 4.766501 0.000000 15 S 5.621151 4.328823 2.756506 2.756507 0.000000 16 H 5.506577 3.621662 1.775846 3.766948 2.528736 17 H 6.004128 4.967738 3.766948 1.775846 2.528736 18 O 7.004971 5.483594 3.413705 3.413706 1.439635 19 O 5.352621 4.430918 3.407667 3.407668 1.442599 16 17 18 19 16 H 0.000000 17 H 2.315382 0.000000 18 O 2.880633 2.880633 0.000000 19 O 3.755788 3.755788 2.511863 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1458943 0.7165926 0.6668426 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2453082574 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.285045623892E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-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=9.44D-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 0.002666143 -0.001091133 0.007977327 2 6 0.002666140 0.001091128 0.007977317 3 6 -0.002884666 0.000473028 -0.004838775 4 6 0.002025637 0.003628719 -0.001069500 5 6 0.002025646 -0.003628709 -0.001069501 6 6 -0.002884660 -0.000473028 -0.004838778 7 6 -0.029159503 -0.021878835 0.028907418 8 6 -0.029159529 0.021878864 0.028907405 9 1 -0.000066993 0.000059788 -0.000099405 10 1 -0.000175237 -0.000134475 0.000051078 11 1 -0.000175236 0.000134476 0.000051077 12 1 -0.000066993 -0.000059788 -0.000099407 13 1 -0.002239416 -0.001783726 0.002891665 14 1 -0.002239421 0.001783730 0.002891666 15 16 0.046738360 -0.000000005 -0.053242574 16 1 0.001892962 0.001608226 -0.000442655 17 1 0.001892963 -0.001608225 -0.000442657 18 8 0.009744295 -0.000000011 0.002672280 19 8 -0.000600492 -0.000000023 -0.016183980 ------------------------------------------------------------------- Cartesian Forces: Max 0.053242574 RMS 0.013247593 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 = 0.000003762 at pt 67 Maximum DWI gradient std dev = 0.002670657 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.19839 # 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 0.709008 -0.636826 2 6 0 0.724989 -0.709009 -0.636826 3 6 0 1.830059 -1.408228 -0.098887 4 6 0 2.904564 -0.706119 0.424007 5 6 0 2.904564 0.706119 0.424007 6 6 0 1.830059 1.408228 -0.098887 7 6 0 -0.574059 1.322195 -0.888427 8 6 0 -0.574058 -1.322196 -0.888426 9 1 0 1.820210 -2.496532 -0.085648 10 1 0 3.754871 -1.237462 0.849381 11 1 0 3.754870 1.237463 0.849381 12 1 0 1.820209 2.496532 -0.085648 13 1 0 -0.670836 2.373950 -0.627037 14 1 0 -0.670835 -2.373951 -0.627035 15 16 0 -1.689756 0.000000 0.265429 16 1 0 -1.021413 1.165895 -1.874628 17 1 0 -1.021412 -1.165896 -1.874627 18 8 0 -3.057322 0.000000 -0.187850 19 8 0 -1.385011 0.000001 1.677070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418017 0.000000 3 C 2.448111 1.414024 0.000000 4 C 2.806866 2.424030 1.385978 0.000000 5 C 2.424030 2.806866 2.428670 1.412238 0.000000 6 C 1.414024 2.448110 2.816455 2.428670 1.385978 7 C 1.458364 2.424174 3.722682 4.235252 3.768667 8 C 2.424174 1.458364 2.531907 3.768667 4.235252 9 H 3.432025 2.167613 1.088430 2.154333 3.419436 10 H 3.895862 3.415882 2.152503 1.089169 2.163671 11 H 3.415882 3.895862 3.406433 2.163671 1.089169 12 H 2.167613 3.432024 3.904794 3.419437 2.154333 13 H 2.172661 3.384236 4.564897 4.834770 4.082871 14 H 3.384236 2.172661 2.732405 4.082871 4.834770 15 S 2.673527 2.673528 3.808534 4.650971 4.650970 16 H 2.188794 2.845582 4.232051 4.919497 4.572571 17 H 2.845582 2.188794 3.367917 4.572571 4.919497 18 O 3.874293 3.874293 5.086994 6.034655 6.034654 19 O 3.210748 3.210749 3.933676 4.524293 4.524293 6 7 8 9 10 6 C 0.000000 7 C 2.531908 0.000000 8 C 3.722682 2.644391 0.000000 9 H 3.904794 4.578171 2.784966 0.000000 10 H 3.406433 5.320851 4.665488 2.490471 0.000000 11 H 2.152503 4.665488 5.320850 4.308121 2.474925 12 H 1.088430 2.784966 4.578171 4.993064 4.308121 13 H 2.732405 1.088062 3.706641 5.497272 5.899914 14 H 4.564897 3.706641 1.088062 2.552143 4.801904 15 S 3.808533 2.079510 2.079511 4.321549 5.613935 16 H 3.367918 1.094142 2.713543 4.968766 6.000769 17 H 4.232051 2.713543 1.094142 3.611904 5.498929 18 O 5.086994 2.899242 2.899242 5.480276 7.000937 19 O 3.933675 2.997935 2.997936 4.428689 5.351146 11 12 13 14 15 11 H 0.000000 12 H 2.490471 0.000000 13 H 4.801904 2.552143 0.000000 14 H 5.899913 5.497272 4.747900 0.000000 15 S 5.613935 4.321548 2.733190 2.733191 0.000000 16 H 5.498929 3.611905 1.771662 3.769602 2.527021 17 H 6.000769 4.968766 3.769602 1.771662 2.527021 18 O 7.000937 5.480276 3.394678 3.394678 1.440728 19 O 5.351145 4.428688 3.384463 3.384463 1.444161 16 17 18 19 16 H 0.000000 17 H 2.331791 0.000000 18 O 2.889543 2.889543 0.000000 19 O 3.755805 3.755805 2.504905 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1629214 0.7185427 0.6681851 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5727444868 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.345238979784E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-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=2.04D-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=8.66D-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 0.001475495 -0.000502615 0.008403369 2 6 0.001475491 0.000502611 0.008403361 3 6 -0.002612694 0.000213720 -0.004712979 4 6 0.001919471 0.003243984 -0.001373412 5 6 0.001919479 -0.003243975 -0.001373414 6 6 -0.002612687 -0.000213719 -0.004712982 7 6 -0.028300218 -0.021715103 0.029268409 8 6 -0.028300247 0.021715135 0.029268399 9 1 -0.000042751 0.000035008 -0.000114548 10 1 -0.000166684 -0.000134459 0.000031771 11 1 -0.000166683 0.000134459 0.000031770 12 1 -0.000042751 -0.000035008 -0.000114550 13 1 -0.002299352 -0.001790142 0.003003159 14 1 -0.002299357 0.001790146 0.003003161 15 16 0.046511449 -0.000000009 -0.053776769 16 1 0.001634781 0.001566426 -0.000084462 17 1 0.001634783 -0.001566425 -0.000084464 18 8 0.010318014 -0.000000012 0.002208695 19 8 -0.000045540 -0.000000023 -0.017274515 ------------------------------------------------------------------- Cartesian Forces: Max 0.053776769 RMS 0.013248666 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 = 0.002284498 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.44266 # 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 0.708871 -0.633025 2 6 0 0.725411 -0.708871 -0.633025 3 6 0 1.828957 -1.408187 -0.100930 4 6 0 2.905382 -0.704771 0.423331 5 6 0 2.905382 0.704771 0.423331 6 6 0 1.828956 1.408187 -0.100931 7 6 0 -0.586296 1.312744 -0.875466 8 6 0 -0.586296 -1.312745 -0.875465 9 1 0 1.820049 -2.496411 -0.086301 10 1 0 3.754028 -1.238156 0.849477 11 1 0 3.754027 1.238157 0.849477 12 1 0 1.820048 2.496411 -0.086302 13 1 0 -0.682962 2.364617 -0.611016 14 1 0 -0.682961 -2.364617 -0.611014 15 16 0 -1.682118 0.000000 0.256532 16 1 0 -1.013720 1.173950 -1.874667 17 1 0 -1.013720 -1.173952 -1.874666 18 8 0 -3.053835 0.000000 -0.187212 19 8 0 -1.384925 0.000001 1.671201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417742 0.000000 3 C 2.445991 1.410666 0.000000 4 C 2.804736 2.422432 1.388645 0.000000 5 C 2.422432 2.804736 2.428607 1.409542 0.000000 6 C 1.410666 2.445991 2.816374 2.428607 1.388645 7 C 1.464246 2.422041 3.719787 4.236633 3.774695 8 C 2.422041 1.464246 2.538200 3.774694 4.236632 9 H 3.430885 2.166203 1.088359 2.155841 3.418368 10 H 3.893744 3.413278 2.153621 1.089174 2.162583 11 H 3.413278 3.893744 3.407683 2.162583 1.089174 12 H 2.166203 3.430885 3.904636 3.418368 2.155841 13 H 2.173820 3.380877 4.561137 4.833966 4.086707 14 H 3.380877 2.173820 2.735814 4.086706 4.833966 15 S 2.662706 2.662706 3.799791 4.644317 4.644316 16 H 2.186905 2.848030 4.230176 4.916274 4.567306 17 H 2.848030 2.186905 3.358842 4.567306 4.916274 18 O 3.870911 3.870911 5.082528 6.031728 6.031727 19 O 3.203977 3.203978 3.930964 4.523341 4.523341 6 7 8 9 10 6 C 0.000000 7 C 2.538200 0.000000 8 C 3.719787 2.625488 0.000000 9 H 3.904636 4.574160 2.795414 0.000000 10 H 3.407683 5.321741 4.671124 2.489812 0.000000 11 H 2.153621 4.671124 5.321741 4.308474 2.476312 12 H 1.088359 2.795414 4.574160 4.992822 4.308474 13 H 2.735814 1.088905 3.688125 5.492721 5.899143 14 H 4.561137 3.688125 1.088905 2.560811 4.805083 15 S 3.799791 2.050741 2.050742 4.314484 5.606807 16 H 3.358842 1.095608 2.713807 4.969915 5.997552 17 H 4.230176 2.713807 1.095608 3.602415 5.491493 18 O 5.082528 2.878496 2.878497 5.476952 6.996767 19 O 3.930963 2.974326 2.974326 4.426369 5.349495 11 12 13 14 15 11 H 0.000000 12 H 2.489812 0.000000 13 H 4.805083 2.560811 0.000000 14 H 5.899142 5.492720 4.729234 0.000000 15 S 5.606807 4.314483 2.709680 2.709680 0.000000 16 H 5.491493 3.602415 1.767456 3.771960 2.523276 17 H 5.997553 4.969915 3.771960 1.767456 2.523276 18 O 6.996767 5.476951 3.375213 3.375214 1.441707 19 O 5.349494 4.426367 3.360457 3.360458 1.445549 16 17 18 19 16 H 0.000000 17 H 2.347903 0.000000 18 O 2.896158 2.896158 0.000000 19 O 3.753549 3.753549 2.497792 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1803023 0.7205732 0.6695294 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9132072193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.404679613034E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-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 0.000329320 -0.000068634 0.008744406 2 6 0.000329316 0.000068632 0.008744400 3 6 -0.002330554 -0.000038831 -0.004493261 4 6 0.001764086 0.002810151 -0.001689812 5 6 0.001764094 -0.002810143 -0.001689814 6 6 -0.002330546 0.000038832 -0.004493264 7 6 -0.026876799 -0.020926056 0.029047672 8 6 -0.026876829 0.020926092 0.029047665 9 1 -0.000019758 0.000010803 -0.000133921 10 1 -0.000152801 -0.000129481 0.000004218 11 1 -0.000152799 0.000129482 0.000004217 12 1 -0.000019758 -0.000010803 -0.000133923 13 1 -0.002303099 -0.001750292 0.003070386 14 1 -0.002303104 0.001750297 0.003070388 15 16 0.045255708 -0.000000013 -0.053170371 16 1 0.001344447 0.001509088 0.000246355 17 1 0.001344448 -0.001509086 0.000246354 18 8 0.010653862 -0.000000012 0.001613776 19 8 0.000580770 -0.000000024 -0.018035472 ------------------------------------------------------------------- Cartesian Forces: Max 0.053170371 RMS 0.012978444 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= -0.0000954903 Current lowest Hessian eigenvalue = 0.0004005825 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 = 0.001994489 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.68693 # 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 0.708899 -0.628965 2 6 0 0.725341 -0.708900 -0.628965 3 6 0 1.827947 -1.408256 -0.102921 4 6 0 2.906147 -0.703584 0.422487 5 6 0 2.906146 0.703584 0.422487 6 6 0 1.827947 1.408256 -0.102921 7 6 0 -0.598167 1.303481 -0.862317 8 6 0 -0.598167 -1.303482 -0.862316 9 1 0 1.820000 -2.496412 -0.087092 10 1 0 3.753246 -1.238833 0.849404 11 1 0 3.753245 1.238833 0.849404 12 1 0 1.819999 2.496412 -0.087092 13 1 0 -0.695345 2.355318 -0.594234 14 1 0 -0.695345 -2.355319 -0.594232 15 16 0 -1.674531 0.000000 0.247545 16 1 0 -1.007360 1.181954 -1.872970 17 1 0 -1.007360 -1.181956 -1.872969 18 8 0 -3.050164 0.000000 -0.186778 19 8 0 -1.384611 0.000001 1.664942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417799 0.000000 3 C 2.444343 1.407680 0.000000 4 C 2.802958 2.421052 1.391090 0.000000 5 C 2.421052 2.802958 2.428670 1.407167 0.000000 6 C 1.407680 2.444343 2.816513 2.428670 1.391090 7 C 1.469576 2.419876 3.717019 4.237835 3.780319 8 C 2.419876 1.469575 2.544344 3.780319 4.237834 9 H 3.430150 2.164973 1.088300 2.157225 3.417508 10 H 3.891972 3.410955 2.154623 1.089186 2.161670 11 H 3.410955 3.891972 3.408926 2.161670 1.089186 12 H 2.164973 3.430150 3.904709 3.417508 2.157225 13 H 2.174914 3.377719 4.557728 4.833358 4.090561 14 H 3.377719 2.174914 2.739583 4.090561 4.833357 15 S 2.651451 2.651451 3.791222 4.637698 4.637697 16 H 2.184853 2.850461 4.228621 4.913239 4.562181 17 H 2.850461 2.184853 3.350112 4.562181 4.913239 18 O 3.866846 3.866846 5.078010 6.028587 6.028587 19 O 3.196317 3.196318 3.927984 4.522093 4.522093 6 7 8 9 10 6 C 0.000000 7 C 2.544344 0.000000 8 C 3.717019 2.606962 0.000000 9 H 3.904709 4.570306 2.805635 0.000000 10 H 3.408926 5.322418 4.676425 2.489171 0.000000 11 H 2.154623 4.676425 5.322418 4.308889 2.477666 12 H 1.088300 2.805635 4.570305 4.992825 4.308889 13 H 2.739583 1.089805 3.669895 5.488483 5.898472 14 H 4.557728 3.669895 1.089805 2.569836 4.808387 15 S 3.791222 2.022230 2.022230 4.307645 5.599794 16 H 3.350112 1.097100 2.714084 4.971289 5.994573 17 H 4.228621 2.714084 1.097100 3.593205 5.484334 18 O 5.078010 2.857919 2.857920 5.473619 6.992479 19 O 3.927983 2.950354 2.950355 4.423939 5.347652 11 12 13 14 15 11 H 0.000000 12 H 2.489171 0.000000 13 H 4.808387 2.569836 0.000000 14 H 5.898472 5.488483 4.710637 0.000000 15 S 5.599794 4.307644 2.686060 2.686061 0.000000 16 H 5.484334 3.593205 1.763321 3.774232 2.517681 17 H 5.994573 4.971289 3.774232 1.763321 2.517681 18 O 6.992478 5.473619 3.355401 3.355401 1.442568 19 O 5.347651 4.423937 3.335639 3.335639 1.446744 16 17 18 19 16 H 0.000000 17 H 2.363911 0.000000 18 O 2.900570 2.900570 0.000000 19 O 3.749154 3.749154 2.490569 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1980066 0.7226865 0.6708717 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2659673955 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.462276400444E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-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 -0.000713483 0.000224710 0.009008297 2 6 -0.000713489 -0.000224712 0.009008292 3 6 -0.002062019 -0.000268206 -0.004203175 4 6 0.001574077 0.002363566 -0.002010055 5 6 0.001574085 -0.002363559 -0.002010057 6 6 -0.002062012 0.000268208 -0.004203179 7 6 -0.024996212 -0.019556272 0.028292382 8 6 -0.024996243 0.019556312 0.028292380 9 1 0.000000537 -0.000011418 -0.000156951 10 1 -0.000134534 -0.000120183 -0.000031259 11 1 -0.000134533 0.000120183 -0.000031260 12 1 0.000000538 0.000011418 -0.000156952 13 1 -0.002251709 -0.001667231 0.003095815 14 1 -0.002251715 0.001667236 0.003095817 15 16 0.043067630 -0.000000016 -0.051507447 16 1 0.001047990 0.001450153 0.000531068 17 1 0.001047991 -0.001450152 0.000531067 18 8 0.010744966 -0.000000012 0.000901735 19 8 0.001258136 -0.000000025 -0.018446519 ------------------------------------------------------------------- Cartesian Forces: Max 0.051507447 RMS 0.012463954 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 = 0.001786375 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.93121 # 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 0.724793 0.709044 -0.624589 2 6 0 0.724793 -0.709044 -0.624589 3 6 0 1.827010 -1.408432 -0.104861 4 6 0 2.906853 -0.702548 0.421447 5 6 0 2.906853 0.702549 0.421447 6 6 0 1.827010 1.408432 -0.104861 7 6 0 -0.609652 1.294526 -0.848976 8 6 0 -0.609652 -1.294527 -0.848976 9 1 0 1.820055 -2.496532 -0.088063 10 1 0 3.752539 -1.239481 0.849103 11 1 0 3.752538 1.239481 0.849103 12 1 0 1.820054 2.496532 -0.088064 13 1 0 -0.707918 2.346132 -0.576561 14 1 0 -0.707917 -2.346133 -0.576559 15 16 0 -1.667026 0.000000 0.238484 16 1 0 -1.002312 1.190064 -1.869668 17 1 0 -1.002312 -1.190066 -1.869667 18 8 0 -3.046315 0.000000 -0.186598 19 8 0 -1.384031 0.000001 1.658279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418088 0.000000 3 C 2.443093 1.405042 0.000000 4 C 2.801459 2.419838 1.393317 0.000000 5 C 2.419838 2.801458 2.428847 1.405097 0.000000 6 C 1.405042 2.443093 2.816864 2.428847 1.393317 7 C 1.474409 2.417724 3.714433 4.238878 3.785527 8 C 2.417724 1.474409 2.550295 3.785527 4.238878 9 H 3.429748 2.163924 1.088252 2.158496 3.416847 10 H 3.890470 3.408867 2.155516 1.089206 2.160915 11 H 3.408867 3.890470 3.410154 2.160915 1.089206 12 H 2.163924 3.429748 3.905006 3.416847 2.158496 13 H 2.176012 3.374770 4.554680 4.832912 4.094380 14 H 3.374770 2.176011 2.743654 4.094380 4.832912 15 S 2.639780 2.639780 3.782837 4.631136 4.631136 16 H 2.182772 2.853021 4.227504 4.910475 4.557242 17 H 2.853021 2.182772 3.341750 4.557242 4.910475 18 O 3.862103 3.862103 5.073427 6.025239 6.025239 19 O 3.187690 3.187691 3.924682 4.520510 4.520510 6 7 8 9 10 6 C 0.000000 7 C 2.550295 0.000000 8 C 3.714433 2.589053 0.000000 9 H 3.905006 4.566682 2.815542 0.000000 10 H 3.410154 5.322910 4.681368 2.488564 0.000000 11 H 2.155516 4.681368 5.322910 4.309358 2.478962 12 H 1.088252 2.815542 4.566682 4.993063 4.309358 13 H 2.743654 1.090753 3.652159 5.484585 5.897865 14 H 4.554680 3.652159 1.090753 2.579126 4.811742 15 S 3.782836 1.994093 1.994094 4.301050 5.592928 16 H 3.341750 1.098593 2.714625 4.973013 5.991912 17 H 4.227505 2.714625 1.098593 3.584232 5.477478 18 O 5.073427 2.837582 2.837582 5.470277 6.988090 19 O 3.924681 2.926053 2.926054 4.421374 5.345599 11 12 13 14 15 11 H 0.000000 12 H 2.488564 0.000000 13 H 4.811742 2.579126 0.000000 14 H 5.897864 5.484584 4.692266 0.000000 15 S 5.592928 4.301050 2.662428 2.662429 0.000000 16 H 5.477478 3.584232 1.759343 3.776704 2.510459 17 H 5.991912 4.973013 3.776704 1.759343 2.510459 18 O 6.988090 5.470277 3.335343 3.335343 1.443307 19 O 5.345598 4.421373 3.309980 3.309981 1.447723 16 17 18 19 16 H 0.000000 17 H 2.380130 0.000000 18 O 2.902917 2.902917 0.000000 19 O 3.742776 3.742776 2.483296 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2159920 0.7248862 0.6722071 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6300602856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517054662836E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-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=5.94D-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 -0.001617484 0.000402967 0.009194954 2 6 -0.001617491 -0.000402967 0.009194950 3 6 -0.001820970 -0.000463640 -0.003859667 4 6 0.001362917 0.001930322 -0.002326119 5 6 0.001362925 -0.001930316 -0.002326121 6 6 -0.001820962 0.000463642 -0.003859670 7 6 -0.022738392 -0.017651989 0.027040312 8 6 -0.022738424 0.017652031 0.027040314 9 1 0.000017391 -0.000030556 -0.000182676 10 1 -0.000112411 -0.000107358 -0.000074256 11 1 -0.000112410 0.000107358 -0.000074257 12 1 0.000017392 0.000030557 -0.000182678 13 1 -0.002146857 -0.001544360 0.003081152 14 1 -0.002146862 0.001544365 0.003081154 15 16 0.040026551 -0.000000019 -0.048863906 16 1 0.000766426 0.001400113 0.000758831 17 1 0.000766426 -0.001400112 0.000758831 18 8 0.010586281 -0.000000013 0.000087287 19 8 0.001965953 -0.000000025 -0.018488435 ------------------------------------------------------------------- Cartesian Forces: Max 0.048863906 RMS 0.011727933 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 = 0.000002476 at pt 29 Maximum DWI gradient std dev = 0.001652263 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 = 3.17547 # 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 0.723778 0.709269 -0.619823 2 6 0 0.723778 -0.709270 -0.619823 3 6 0 1.826122 -1.408711 -0.106751 4 6 0 2.907499 -0.701655 0.420171 5 6 0 2.907499 0.701656 0.420171 6 6 0 1.826122 1.408711 -0.106752 7 6 0 -0.620721 1.286029 -0.835440 8 6 0 -0.620720 -1.286030 -0.835439 9 1 0 1.820205 -2.496766 -0.089268 10 1 0 3.751927 -1.240088 0.848494 11 1 0 3.751927 1.240089 0.848494 12 1 0 1.820204 2.496766 -0.089268 13 1 0 -0.720595 2.337152 -0.557823 14 1 0 -0.720594 -2.337153 -0.557821 15 16 0 -1.659643 0.000000 0.229368 16 1 0 -0.998518 1.198508 -1.864880 17 1 0 -0.998518 -1.198510 -1.864879 18 8 0 -3.042299 0.000000 -0.186737 19 8 0 -1.383133 0.000001 1.651192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418539 0.000000 3 C 2.442181 1.402720 0.000000 4 C 2.800167 2.418736 1.395332 0.000000 5 C 2.418736 2.800167 2.429129 1.403311 0.000000 6 C 1.402720 2.442181 2.817422 2.429129 1.395332 7 C 1.478789 2.415654 3.712095 4.239786 3.790301 8 C 2.415654 1.478789 2.555988 3.790301 4.239786 9 H 3.429622 2.163050 1.088211 2.159666 3.416378 10 H 3.889169 3.406965 2.156305 1.089233 2.160298 11 H 3.406965 3.889169 3.411357 2.160298 1.089233 12 H 2.163050 3.429621 3.905520 3.416378 2.159666 13 H 2.177168 3.372054 4.552002 4.832586 4.098096 14 H 3.372053 2.177168 2.747951 4.098095 4.832586 15 S 2.627714 2.627715 3.774653 4.624664 4.624663 16 H 2.180785 2.855886 4.226961 4.908060 4.552504 17 H 2.855886 2.180785 3.333735 4.552504 4.908060 18 O 3.856677 3.856677 5.068766 6.021690 6.021690 19 O 3.177994 3.177994 3.920989 4.518546 4.518545 6 7 8 9 10 6 C 0.000000 7 C 2.555988 0.000000 8 C 3.712095 2.572059 0.000000 9 H 3.905520 4.563379 2.825026 0.000000 10 H 3.411357 5.323246 4.685914 2.488008 0.000000 11 H 2.156305 4.685914 5.323246 4.309875 2.480176 12 H 1.088211 2.825026 4.563379 4.993532 4.309875 13 H 2.747951 1.091744 3.635175 5.481056 5.897273 14 H 4.552002 3.635175 1.091744 2.588567 4.815052 15 S 3.774652 1.966480 1.966481 4.294731 5.586253 16 H 3.333735 1.100063 2.715770 4.975243 5.989647 17 H 4.226961 2.715770 1.100063 3.575397 5.470909 18 O 5.068765 2.817574 2.817575 5.466926 6.983625 19 O 3.920988 2.901461 2.901462 4.418644 5.343312 11 12 13 14 15 11 H 0.000000 12 H 2.488008 0.000000 13 H 4.815052 2.588567 0.000000 14 H 5.897273 5.481056 4.674305 0.000000 15 S 5.586253 4.294730 2.638894 2.638894 0.000000 16 H 5.470909 3.575397 1.755605 3.779754 2.501875 17 H 5.989647 4.975244 3.779754 1.755605 2.501876 18 O 6.983625 5.466925 3.315161 3.315162 1.443911 19 O 5.343311 4.418643 3.283441 3.283441 1.448462 16 17 18 19 16 H 0.000000 17 H 2.397018 0.000000 18 O 2.903381 2.903381 0.000000 19 O 3.734583 3.734583 2.476048 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2341980 0.7271769 0.6735284 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0041773071 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.568142123337E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-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=2.29D-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 -0.002361866 0.000494052 0.009297526 2 6 -0.002361873 -0.000494050 0.009297524 3 6 -0.001613780 -0.000618339 -0.003474475 4 6 0.001143845 0.001528525 -0.002629955 5 6 0.001143852 -0.001528520 -0.002629957 6 6 -0.001613771 0.000618342 -0.003474478 7 6 -0.020168791 -0.015266804 0.025326601 8 6 -0.020168824 0.015266848 0.025326608 9 1 0.000030571 -0.000046029 -0.000209740 10 1 -0.000086708 -0.000091801 -0.000124407 11 1 -0.000086707 0.000091801 -0.000124408 12 1 0.000030572 0.000046029 -0.000209742 13 1 -0.001990627 -0.001385640 0.003027085 14 1 -0.001990631 0.001385645 0.003027087 15 16 0.036206733 -0.000000021 -0.045318426 16 1 0.000516299 0.001366059 0.000924438 17 1 0.000516299 -0.001366057 0.000924438 18 8 0.010173730 -0.000000013 -0.000813311 19 8 0.002681678 -0.000000025 -0.018142407 ------------------------------------------------------------------- Cartesian Forces: Max 0.045318426 RMS 0.010792928 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 = 0.001592472 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 = 3.41973 # 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 0.722290 0.709551 -0.614571 2 6 0 0.722290 -0.709551 -0.614571 3 6 0 1.825258 -1.409092 -0.108595 4 6 0 2.908084 -0.700892 0.418607 5 6 0 2.908084 0.700893 0.418607 6 6 0 1.825258 1.409092 -0.108595 7 6 0 -0.631323 1.278184 -0.821699 8 6 0 -0.631323 -1.278184 -0.821698 9 1 0 1.820446 -2.497113 -0.090769 10 1 0 3.751442 -1.240642 0.847465 11 1 0 3.751441 1.240642 0.847465 12 1 0 1.820445 2.497113 -0.090769 13 1 0 -0.733266 2.328497 -0.537793 14 1 0 -0.733265 -2.328498 -0.537791 15 16 0 -1.652439 0.000000 0.220219 16 1 0 -0.995885 1.207602 -1.858703 17 1 0 -0.995884 -1.207603 -1.858702 18 8 0 -3.038128 0.000000 -0.187286 19 8 0 -1.381848 0.000001 1.643660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419102 0.000000 3 C 2.441557 1.400681 0.000000 4 C 2.799019 2.417691 1.397140 0.000000 5 C 2.417691 2.799019 2.429504 1.401785 0.000000 6 C 1.400681 2.441557 2.818184 2.429504 1.397140 7 C 1.482738 2.413765 3.710089 4.240578 3.794605 8 C 2.413765 1.482738 2.561336 3.794605 4.240578 9 H 3.429725 2.162335 1.088178 2.160748 3.416089 10 H 3.888003 3.405197 2.156991 1.089266 2.159798 11 H 3.405197 3.888002 3.412525 2.159798 1.089266 12 H 2.162335 3.429725 3.906249 3.416089 2.160748 13 H 2.178422 3.369611 4.549706 4.832321 4.101613 14 H 3.369611 2.178422 2.752373 4.101612 4.832321 15 S 2.615277 2.615277 3.766701 4.618331 4.618331 16 H 2.179000 2.859277 4.227152 4.906064 4.547952 17 H 2.859277 2.179000 3.326006 4.547952 4.906064 18 O 3.850555 3.850555 5.064015 6.017956 6.017956 19 O 3.167091 3.167091 3.916819 4.516140 4.516140 6 7 8 9 10 6 C 0.000000 7 C 2.561336 0.000000 8 C 3.710089 2.556368 0.000000 9 H 3.906249 4.560515 2.833940 0.000000 10 H 3.412525 5.323459 4.690004 2.487518 0.000000 11 H 2.156991 4.690004 5.323459 4.310434 2.481284 12 H 1.088178 2.833940 4.560515 4.994226 4.310434 13 H 2.752373 1.092773 3.619274 5.477937 5.896634 14 H 4.549706 3.619274 1.092773 2.598019 4.818191 15 S 3.766701 1.939594 1.939594 4.288732 5.579835 16 H 3.326007 1.101483 2.717980 4.978175 5.987850 17 H 4.227152 2.717980 1.101483 3.566531 5.464571 18 O 5.064015 2.798025 2.798025 5.463573 6.979123 19 O 3.916818 2.876636 2.876637 4.415712 5.340766 11 12 13 14 15 11 H 0.000000 12 H 2.487518 0.000000 13 H 4.818191 2.598019 0.000000 14 H 5.896634 5.477936 4.656995 0.000000 15 S 5.579834 4.288731 2.615599 2.615600 0.000000 16 H 5.464571 3.566531 1.752193 3.783884 2.492244 17 H 5.987850 4.978175 3.783884 1.752193 2.492245 18 O 6.979122 5.463572 3.295018 3.295018 1.444366 19 O 5.340765 4.415710 3.255963 3.255963 1.448932 16 17 18 19 16 H 0.000000 17 H 2.415205 0.000000 18 O 2.902188 2.902188 0.000000 19 O 3.724757 3.724758 2.468933 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2525337 0.7295643 0.6748246 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3863741617 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.614776937172E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-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 -0.002934041 0.000523635 0.009303009 2 6 -0.002934049 -0.000523632 0.009303009 3 6 -0.001441051 -0.000728260 -0.003055527 4 6 0.000930779 0.001170135 -0.002913022 5 6 0.000930787 -0.001170131 -0.002913024 6 6 -0.001441041 0.000728263 -0.003055531 7 6 -0.017351135 -0.012471934 0.023192471 8 6 -0.017351167 0.012471977 0.023192483 9 1 0.000040178 -0.000057420 -0.000236340 10 1 -0.000057423 -0.000074334 -0.000181190 11 1 -0.000057422 0.000074334 -0.000181190 12 1 0.000040179 0.000057421 -0.000236341 13 1 -0.001785639 -0.001196101 0.002933124 14 1 -0.001785643 0.001196106 0.002933126 15 16 0.031692989 -0.000000022 -0.040966876 16 1 0.000310239 0.001351585 0.001026792 17 1 0.000310239 -0.001351583 0.001026793 18 8 0.009504866 -0.000000014 -0.001780476 19 8 0.003378355 -0.000000025 -0.017391291 ------------------------------------------------------------------- Cartesian Forces: Max 0.040966876 RMS 0.009686227 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 = 0.001615972 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 = 3.66397 # 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 0.720311 0.709873 -0.608711 2 6 0 0.720311 -0.709873 -0.608711 3 6 0 1.824389 -1.409575 -0.110388 4 6 0 2.908612 -0.700248 0.416682 5 6 0 2.908612 0.700248 0.416682 6 6 0 1.824389 1.409575 -0.110388 7 6 0 -0.641375 1.271252 -0.807753 8 6 0 -0.641374 -1.271253 -0.807752 9 1 0 1.820777 -2.497573 -0.092645 10 1 0 3.751132 -1.241127 0.845859 11 1 0 3.751132 1.241127 0.845859 12 1 0 1.820776 2.497573 -0.092645 13 1 0 -0.745762 2.320329 -0.516180 14 1 0 -0.745761 -2.320330 -0.516179 15 16 0 -1.645501 0.000000 0.211071 16 1 0 -0.994275 1.217777 -1.851214 17 1 0 -0.994275 -1.217779 -1.851214 18 8 0 -3.033827 0.000000 -0.188374 19 8 0 -1.380086 0.000001 1.635665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419746 0.000000 3 C 2.441183 1.398891 0.000000 4 C 2.797951 2.416647 1.398745 0.000000 5 C 2.416647 2.797951 2.429958 1.400496 0.000000 6 C 1.398891 2.441183 2.819150 2.429958 1.398745 7 C 1.486255 2.412191 3.708523 4.241280 3.798380 8 C 2.412191 1.486255 2.566211 3.798380 4.241280 9 H 3.430023 2.161763 1.088149 2.161754 3.415971 10 H 3.886907 3.403510 2.157573 1.089304 2.159391 11 H 3.403510 3.886907 3.413644 2.159391 1.089304 12 H 2.161763 3.430023 3.907190 3.415971 2.161754 13 H 2.179794 3.367500 4.547805 4.832035 4.104795 14 H 3.367500 2.179794 2.756776 4.104795 4.832035 15 S 2.602504 2.602504 3.759039 4.612219 4.612219 16 H 2.177518 2.863469 4.228277 4.904559 4.543535 17 H 2.863470 2.177518 3.318452 4.543535 4.904559 18 O 3.843716 3.843716 5.059174 6.014068 6.014068 19 O 3.154807 3.154808 3.912066 4.513225 4.513224 6 7 8 9 10 6 C 0.000000 7 C 2.566211 0.000000 8 C 3.708523 2.542506 0.000000 9 H 3.907190 4.558247 2.842081 0.000000 10 H 3.413644 5.323589 4.693554 2.487111 0.000000 11 H 2.157573 4.693554 5.323589 4.311026 2.482254 12 H 1.088149 2.842081 4.558247 4.995147 4.311026 13 H 2.756776 1.093834 3.604910 5.475279 5.895861 14 H 4.547804 3.604910 1.093834 2.607281 4.820983 15 S 3.759038 1.913728 1.913728 4.283129 5.573778 16 H 3.318452 1.102819 2.721879 4.982059 5.986593 17 H 4.228277 2.721879 1.102819 3.557380 5.458354 18 O 5.059174 2.779126 2.779126 5.460239 6.974647 19 O 3.912065 2.851678 2.851678 4.412533 5.337938 11 12 13 14 15 11 H 0.000000 12 H 2.487111 0.000000 13 H 4.820983 2.607280 0.000000 14 H 5.895860 5.475279 4.640659 0.000000 15 S 5.573777 4.283128 2.592750 2.592750 0.000000 16 H 5.458354 3.557380 1.749199 3.789760 2.481955 17 H 5.986593 4.982059 3.789760 1.749199 2.481955 18 O 6.974646 5.460238 3.275153 3.275153 1.444647 19 O 5.337938 4.412532 3.227496 3.227496 1.449108 16 17 18 19 16 H 0.000000 17 H 2.435556 0.000000 18 O 2.899619 2.899620 0.000000 19 O 3.713510 3.713511 2.462108 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2708539 0.7320528 0.6760781 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7734934479 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.656343985682E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-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 -0.003325027 0.000512763 0.009192583 2 6 -0.003325036 -0.000512758 0.009192585 3 6 -0.001298407 -0.000790952 -0.002608515 4 6 0.000739200 0.000862466 -0.003165693 5 6 0.000739207 -0.000862463 -0.003165694 6 6 -0.001298397 0.000790955 -0.002608518 7 6 -0.014362163 -0.009372035 0.020697079 8 6 -0.014362194 0.009372076 0.020697094 9 1 0.000046481 -0.000064383 -0.000260030 10 1 -0.000024315 -0.000055856 -0.000243727 11 1 -0.000024314 0.000055856 -0.000243727 12 1 0.000046482 0.000064384 -0.000260031 13 1 -0.001535847 -0.000983011 0.002797713 14 1 -0.001535851 0.000983015 0.002797715 15 16 0.026602895 -0.000000022 -0.035942847 16 1 0.000157285 0.001356169 0.001068173 17 1 0.000157284 -0.001356166 0.001068174 18 8 0.008581808 -0.000000014 -0.002788214 19 8 0.004020909 -0.000000024 -0.016224121 ------------------------------------------------------------------- Cartesian Forces: Max 0.035942847 RMS 0.008446380 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 = 0.001738299 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 = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 3.90818 # 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 0.717812 0.710226 -0.602093 2 6 0 0.717812 -0.710227 -0.602093 3 6 0 1.823486 -1.410160 -0.112117 4 6 0 2.909094 -0.699710 0.414294 5 6 0 2.909094 0.699710 0.414294 6 6 0 1.823485 1.410160 -0.112117 7 6 0 -0.650736 1.265594 -0.793619 8 6 0 -0.650736 -1.265595 -0.793618 9 1 0 1.821199 -2.498146 -0.094986 10 1 0 3.751081 -1.241524 0.843445 11 1 0 3.751081 1.241525 0.843445 12 1 0 1.821199 2.498146 -0.094986 13 1 0 -0.757810 2.312876 -0.492647 14 1 0 -0.757809 -2.312877 -0.492646 15 16 0 -1.638964 0.000000 0.201984 16 1 0 -0.993489 1.229608 -1.842475 17 1 0 -0.993489 -1.229609 -1.842474 18 8 0 -3.029447 0.000000 -0.190182 19 8 0 -1.377729 0.000001 1.627210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420453 0.000000 3 C 2.441030 1.397317 0.000000 4 C 2.796905 2.415547 1.400141 0.000000 5 C 2.415547 2.796905 2.430475 1.399420 0.000000 6 C 1.397317 2.441030 2.820320 2.430475 1.400141 7 C 1.489309 2.411115 3.707543 4.241918 3.801535 8 C 2.411115 1.489309 2.570431 3.801535 4.241918 9 H 3.430492 2.161314 1.088124 2.162696 3.416016 10 H 3.885824 3.401849 2.158046 1.089346 2.159052 11 H 3.401849 3.885824 3.414696 2.159052 1.089346 12 H 2.161314 3.430492 3.908344 3.416016 2.162696 13 H 2.181267 3.365797 4.546305 4.831605 4.107436 14 H 3.365797 2.181267 2.760939 4.107436 4.831604 15 S 2.589470 2.589470 3.751769 4.606463 4.606463 16 H 2.176432 2.868808 4.230586 4.903614 4.539158 17 H 2.868808 2.176432 3.310904 4.539158 4.903614 18 O 3.836149 3.836149 5.054265 6.010096 6.010096 19 O 3.140940 3.140941 3.906608 4.509725 4.509724 6 7 8 9 10 6 C 0.000000 7 C 2.570431 0.000000 8 C 3.707543 2.531188 0.000000 9 H 3.908344 4.556785 2.849164 0.000000 10 H 3.414696 5.323684 4.696440 2.486804 0.000000 11 H 2.158046 4.696440 5.323684 4.311639 2.483049 12 H 1.088124 2.849164 4.556785 4.996292 4.311639 13 H 2.760939 1.094920 3.592701 5.473149 5.894828 14 H 4.546305 3.592701 1.094920 2.616055 4.823176 15 S 3.751768 1.889324 1.889324 4.278044 5.568253 16 H 3.310904 1.104026 2.728299 4.987218 5.985951 17 H 4.230586 2.728299 1.104026 3.547587 5.452087 18 O 5.054265 2.761182 2.761182 5.456974 6.970317 19 O 3.906607 2.826775 2.826775 4.409064 5.334826 11 12 13 14 15 11 H 0.000000 12 H 2.486804 0.000000 13 H 4.823177 2.616055 0.000000 14 H 5.894828 5.473149 4.625753 0.000000 15 S 5.568253 4.278043 2.570670 2.570670 0.000000 16 H 5.452087 3.547587 1.746726 3.798260 2.471515 17 H 5.985951 4.987218 3.798260 1.746726 2.471515 18 O 6.970317 5.456973 3.255951 3.255951 1.444727 19 O 5.334826 4.409062 3.198044 3.198045 1.448970 16 17 18 19 16 H 0.000000 17 H 2.459217 0.000000 18 O 2.896054 2.896054 0.000000 19 O 3.701120 3.701120 2.455826 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2889184 0.7346405 0.6772597 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1601047793 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.692444645478E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-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=7.19D-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 -0.003526978 0.000477071 0.008942473 2 6 -0.003526987 -0.000477065 0.008942475 3 6 -0.001176962 -0.000804924 -0.002139121 4 6 0.000587622 0.000609290 -0.003376495 5 6 0.000587629 -0.000609288 -0.003376496 6 6 -0.001176951 0.000804927 -0.002139125 7 6 -0.011309463 -0.006128899 0.017934531 8 6 -0.011309492 0.006128938 0.017934548 9 1 0.000049767 -0.000066618 -0.000277468 10 1 0.000012849 -0.000037386 -0.000310388 11 1 0.000012850 0.000037386 -0.000310388 12 1 0.000049769 0.000066618 -0.000277469 13 1 -0.001248618 -0.000757361 0.002618851 14 1 -0.001248621 0.000757366 0.002618852 15 16 0.021118869 -0.000000020 -0.030446464 16 1 0.000062425 0.001374063 0.001054326 17 1 0.000062424 -0.001374061 0.001054328 18 8 0.007419255 -0.000000014 -0.003798693 19 8 0.004560614 -0.000000023 -0.014648275 ------------------------------------------------------------------- Cartesian Forces: Max 0.030446464 RMS 0.007131776 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 = 0.001978862 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 = 4.15231 # 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 0.714764 0.710606 -0.594558 2 6 0 0.714764 -0.710606 -0.594558 3 6 0 1.822520 -1.410843 -0.113747 4 6 0 2.909560 -0.699269 0.411313 5 6 0 2.909559 0.699269 0.411313 6 6 0 1.822519 1.410843 -0.113748 7 6 0 -0.659191 1.261676 -0.779362 8 6 0 -0.659191 -1.261677 -0.779361 9 1 0 1.821720 -2.498826 -0.097880 10 1 0 3.751425 -1.241810 0.839896 11 1 0 3.751425 1.241810 0.839896 12 1 0 1.821719 2.498826 -0.097880 13 1 0 -0.768965 2.306453 -0.466882 14 1 0 -0.768964 -2.306454 -0.466880 15 16 0 -1.633043 0.000000 0.193063 16 1 0 -0.993234 1.243797 -1.832557 17 1 0 -0.993234 -1.243798 -1.832556 18 8 0 -3.025091 0.000000 -0.192960 19 8 0 -1.374647 0.000001 1.618358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421212 0.000000 3 C 2.441075 1.395934 0.000000 4 C 2.795827 2.414339 1.401315 0.000000 5 C 2.414339 2.795827 2.431032 1.398538 0.000000 6 C 1.395934 2.441075 2.821686 2.431032 1.401315 7 C 1.491839 2.410768 3.707329 4.242522 3.803944 8 C 2.410768 1.491839 2.573748 3.803944 4.242522 9 H 3.431107 2.160965 1.088099 2.163581 3.416209 10 H 3.884700 3.400168 2.158398 1.089390 2.158751 11 H 3.400168 3.884700 3.415652 2.158751 1.089390 12 H 2.160965 3.431107 3.909702 3.416209 2.163581 13 H 2.182769 3.364580 4.545194 4.830852 4.109234 14 H 3.364580 2.182769 2.764527 4.109234 4.830852 15 S 2.576336 2.576336 3.745067 4.601288 4.601287 16 H 2.175820 2.875690 4.234370 4.903290 4.534673 17 H 2.875690 2.175820 3.303131 4.534673 4.903290 18 O 3.827892 3.827892 5.049365 6.006180 6.006180 19 O 3.125315 3.125316 3.900326 4.505592 4.505592 6 7 8 9 10 6 C 0.000000 7 C 2.573748 0.000000 8 C 3.707329 2.523354 0.000000 9 H 3.909702 4.556393 2.854798 0.000000 10 H 3.415652 5.323812 4.698502 2.486619 0.000000 11 H 2.158398 4.698502 5.323812 4.312255 2.483620 12 H 1.088099 2.854798 4.556393 4.997653 4.312255 13 H 2.764527 1.096017 3.583469 5.471610 5.893366 14 H 4.545194 3.583469 1.096017 2.623893 4.824422 15 S 3.745066 1.867036 1.867036 4.273660 5.563540 16 H 3.303131 1.105045 2.738285 4.994026 5.985986 17 H 4.234370 2.738285 1.105045 3.536688 5.445529 18 O 5.049364 2.744664 2.744664 5.453875 6.966352 19 O 3.900325 2.802278 2.802279 4.405266 5.331483 11 12 13 14 15 11 H 0.000000 12 H 2.486619 0.000000 13 H 4.824422 2.623893 0.000000 14 H 5.893366 5.471610 4.612907 0.000000 15 S 5.563540 4.273659 2.549879 2.549879 0.000000 16 H 5.445529 3.536688 1.744879 3.810466 2.461609 17 H 5.985986 4.994027 3.810466 1.744879 2.461610 18 O 6.966351 5.453874 3.238034 3.238035 1.444580 19 O 5.331482 4.405265 3.167775 3.167776 1.448529 16 17 18 19 16 H 0.000000 17 H 2.487595 0.000000 18 O 2.892015 2.892015 0.000000 19 O 3.687996 3.687997 2.450477 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3063341 0.7373064 0.6783216 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5368299731 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.723000398872E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-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=4.32D-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 -0.003533989 0.000426550 0.008527975 2 6 -0.003533998 -0.000426543 0.008527978 3 6 -0.001063263 -0.000769930 -0.001656512 4 6 0.000498179 0.000411250 -0.003532014 5 6 0.000498186 -0.000411249 -0.003532015 6 6 -0.001063251 0.000769934 -0.001656517 7 6 -0.008351156 -0.002987977 0.015055268 8 6 -0.008351181 0.002988011 0.015055286 9 1 0.000050199 -0.000063920 -0.000284163 10 1 0.000053871 -0.000020160 -0.000378084 11 1 0.000053872 0.000020159 -0.000378085 12 1 0.000050201 0.000063920 -0.000284164 13 1 -0.000938404 -0.000535947 0.002396092 14 1 -0.000938407 0.000535950 0.002396094 15 16 0.015530032 -0.000000017 -0.024779344 16 1 0.000024897 0.001392597 0.000995355 17 1 0.000024896 -0.001392594 0.000995357 18 8 0.006060364 -0.000000013 -0.004754451 19 8 0.004928953 -0.000000022 -0.012714055 ------------------------------------------------------------------- Cartesian Forces: Max 0.024779344 RMS 0.005829141 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 = 0.000001356 at pt 33 Maximum DWI gradient std dev = 0.002350139 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 = 4.39633 # 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 0.711179 0.711004 -0.586002 2 6 0 0.711179 -0.711004 -0.586002 3 6 0 1.821480 -1.411608 -0.115210 4 6 0 2.910073 -0.698913 0.407593 5 6 0 2.910072 0.698914 0.407593 6 6 0 1.821479 1.411608 -0.115211 7 6 0 -0.666440 1.260016 -0.765141 8 6 0 -0.666440 -1.260017 -0.765140 9 1 0 1.822338 -2.499594 -0.101353 10 1 0 3.752369 -1.241958 0.834801 11 1 0 3.752368 1.241959 0.834801 12 1 0 1.822337 2.499594 -0.101354 13 1 0 -0.778566 2.301437 -0.438792 14 1 0 -0.778566 -2.301437 -0.438790 15 16 0 -1.628042 0.000000 0.184491 16 1 0 -0.993088 1.261035 -1.821598 17 1 0 -0.993088 -1.261037 -1.821597 18 8 0 -3.020951 0.000000 -0.197007 19 8 0 -1.370741 0.000001 1.609298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422008 0.000000 3 C 2.441289 1.394725 0.000000 4 C 2.794679 2.412988 1.402245 0.000000 5 C 2.412988 2.794679 2.431596 1.397827 0.000000 6 C 1.394725 2.441289 2.823216 2.431596 1.402245 7 C 1.493767 2.411399 3.708063 4.243130 3.805468 8 C 2.411399 1.493767 2.575875 3.805468 4.243130 9 H 3.431835 2.160697 1.088074 2.164403 3.416525 10 H 3.883501 3.398445 2.158619 1.089435 2.158461 11 H 3.398445 3.883501 3.416471 2.158461 1.089435 12 H 2.160697 3.431835 3.911226 3.416525 2.164403 13 H 2.184145 3.363898 4.544408 4.829547 4.109806 14 H 3.363898 2.184145 2.767081 4.109806 4.829547 15 S 2.563423 2.563423 3.739205 4.597036 4.597036 16 H 2.175720 2.884469 4.239879 4.903606 4.529893 17 H 2.884470 2.175720 3.294878 4.529893 4.903606 18 O 3.819114 3.819114 5.044646 6.002587 6.002587 19 O 3.107934 3.107934 3.893178 4.500882 4.500881 6 7 8 9 10 6 C 0.000000 7 C 2.575875 0.000000 8 C 3.708063 2.520033 0.000000 9 H 3.911226 4.557335 2.858528 0.000000 10 H 3.416471 5.324055 4.699576 2.486574 0.000000 11 H 2.158619 4.699576 5.324055 4.312844 2.483918 12 H 1.088074 2.858528 4.557334 4.999187 4.312844 13 H 2.767081 1.097102 3.578132 5.470691 5.891270 14 H 4.544408 3.578132 1.097102 2.630177 4.824303 15 S 3.739205 1.847733 1.847733 4.270222 5.560053 16 H 3.294878 1.105803 2.752909 5.002819 5.986718 17 H 4.239879 2.752909 1.105803 3.524186 5.438398 18 O 5.044646 2.730226 2.730226 5.451107 6.963113 19 O 3.893177 2.778783 2.778783 4.401142 5.328091 11 12 13 14 15 11 H 0.000000 12 H 2.486574 0.000000 13 H 4.824303 2.630177 0.000000 14 H 5.891270 5.470691 4.602874 0.000000 15 S 5.560052 4.270222 2.531146 2.531146 0.000000 16 H 5.438398 3.524186 1.743733 3.827452 2.453114 17 H 5.986718 5.002819 3.827452 1.743733 2.453114 18 O 6.963113 5.451106 3.222322 3.222322 1.444207 19 O 5.328091 4.401141 3.137188 3.137188 1.447853 16 17 18 19 16 H 0.000000 17 H 2.522072 0.000000 18 O 2.888205 2.888205 0.000000 19 O 3.674761 3.674762 2.446616 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3225205 0.7399891 0.6791913 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8887936889 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.chk" B after Tr= -0.000161 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748356222449E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-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=1.40D-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=1.71D-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 -0.003349057 0.000366589 0.007935564 2 6 -0.003349066 -0.000366581 0.007935569 3 6 -0.000940421 -0.000689085 -0.001178348 4 6 0.000494038 0.000265768 -0.003618937 5 6 0.000494045 -0.000265768 -0.003618938 6 6 -0.000940409 0.000689089 -0.001178353 7 6 -0.005701381 -0.000281069 0.012277841 8 6 -0.005701401 0.000281097 0.012277858 9 1 0.000047755 -0.000056444 -0.000274844 10 1 0.000097312 -0.000005633 -0.000441471 11 1 0.000097313 0.000005633 -0.000441471 12 1 0.000047756 0.000056444 -0.000274845 13 1 -0.000631171 -0.000341710 0.002134828 14 1 -0.000631173 0.000341713 0.002134829 15 16 0.010257960 -0.000000013 -0.019358465 16 1 0.000035059 0.001391579 0.000906606 17 1 0.000035058 -0.001391578 0.000906609 18 8 0.004600031 -0.000000013 -0.005572825 19 8 0.005037753 -0.000000020 -0.010551208 ------------------------------------------------------------------- Cartesian Forces: Max 0.019358465 RMS 0.004650527 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 = 0.002842495 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 = 4.64020 # 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 0.707170 0.711404 -0.576485 2 6 0 0.707170 -0.711404 -0.576485 3 6 0 1.820392 -1.412412 -0.116398 4 6 0 2.910755 -0.698634 0.403023 5 6 0 2.910754 0.698635 0.403023 6 6 0 1.820391 1.412412 -0.116399 7 6 0 -0.672196 1.260941 -0.751207 8 6 0 -0.672196 -1.260942 -0.751207 9 1 0 1.823033 -2.500400 -0.105270 10 1 0 3.754173 -1.241957 0.827761 11 1 0 3.754173 1.241958 0.827761 12 1 0 1.823033 2.500400 -0.105271 13 1 0 -0.785877 2.298114 -0.408781 14 1 0 -0.785877 -2.298114 -0.408779 15 16 0 -1.624303 0.000000 0.176517 16 1 0 -0.992552 1.281620 -1.809850 17 1 0 -0.992552 -1.281621 -1.809849 18 8 0 -3.017300 0.000000 -0.202581 19 8 0 -1.366065 0.000001 1.600380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422808 0.000000 3 C 2.441625 1.393683 0.000000 4 C 2.793462 2.411510 1.402914 0.000000 5 C 2.411510 2.793462 2.432120 1.397269 0.000000 6 C 1.393683 2.441625 2.824824 2.432120 1.402914 7 C 1.495048 2.413157 3.709824 4.243786 3.806044 8 C 2.413157 1.495048 2.576609 3.806044 4.243786 9 H 3.432619 2.160486 1.088048 2.165146 3.416916 10 H 3.882236 3.396708 2.158704 1.089476 2.158160 11 H 3.396708 3.882236 3.417108 2.158160 1.089476 12 H 2.160486 3.432619 3.912828 3.416916 2.165146 13 H 2.185169 3.363705 4.543801 4.827485 4.108825 14 H 3.363705 2.185169 2.768138 4.108825 4.827484 15 S 2.551249 2.551249 3.734518 4.594142 4.594142 16 H 2.176095 2.895235 4.247144 4.904489 4.524652 17 H 2.895235 2.176095 3.285960 4.524652 4.904489 18 O 3.810194 3.810194 5.040397 5.999723 5.999723 19 O 3.089197 3.089198 3.885324 4.495880 4.495880 6 7 8 9 10 6 C 0.000000 7 C 2.576609 0.000000 8 C 3.709824 2.521883 0.000000 9 H 3.912828 4.559725 2.860010 0.000000 10 H 3.417108 5.324508 4.699600 2.486670 0.000000 11 H 2.158704 4.699600 5.324508 4.313362 2.483916 12 H 1.088048 2.860010 4.559724 5.000799 4.313362 13 H 2.768138 1.098138 3.577297 5.470307 5.888395 14 H 4.543800 3.577297 1.098138 2.634283 4.822505 15 S 3.734518 1.832254 1.832254 4.267965 5.558290 16 H 3.285960 1.106245 2.772719 5.013659 5.988057 17 H 4.247144 2.772719 1.106245 3.509776 5.430466 18 O 5.040396 2.718544 2.718544 5.448880 6.961100 19 O 3.885323 2.757062 2.757062 4.396771 5.325058 11 12 13 14 15 11 H 0.000000 12 H 2.486670 0.000000 13 H 4.822505 2.634283 0.000000 14 H 5.888395 5.470307 4.596228 0.000000 15 S 5.558289 4.267965 2.515325 2.515325 0.000000 16 H 5.430466 3.509776 1.743264 3.849702 2.446899 17 H 5.988057 5.013659 3.849702 1.743264 2.446899 18 O 6.961100 5.448880 3.209844 3.209844 1.443661 19 O 5.325057 4.396770 3.107196 3.107197 1.447091 16 17 18 19 16 H 0.000000 17 H 2.563241 0.000000 18 O 2.885389 2.885389 0.000000 19 O 3.662203 3.662203 2.444841 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3368338 0.7425686 0.6797801 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1973640385 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769273670506E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-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=6.24D-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 -0.002998535 0.000300841 0.007184449 2 6 -0.002998542 -0.000300832 0.007184453 3 6 -0.000792565 -0.000572629 -0.000733332 4 6 0.000589236 0.000166424 -0.003630612 5 6 0.000589243 -0.000166424 -0.003630613 6 6 -0.000792553 0.000572633 -0.000733337 7 6 -0.003580526 0.001658405 0.009849252 8 6 -0.003580541 -0.001658383 0.009849266 9 1 0.000042505 -0.000045325 -0.000245611 10 1 0.000139729 0.000004863 -0.000493161 11 1 0.000139730 -0.000004864 -0.000493161 12 1 0.000042506 0.000045325 -0.000245612 13 1 -0.000363443 -0.000197381 0.001851242 14 1 -0.000363445 0.000197383 0.001851243 15 16 0.005786381 -0.000000009 -0.014636765 16 1 0.000072473 0.001348356 0.000806911 17 1 0.000072472 -0.001348354 0.000806913 18 8 0.003193770 -0.000000012 -0.006158478 19 8 0.004802107 -0.000000018 -0.008383048 ------------------------------------------------------------------- Cartesian Forces: Max 0.014636765 RMS 0.003695972 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 = 0.000000441 at pt 33 Maximum DWI gradient std dev = 0.003449129 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 = 0.24377 NET REACTION COORDINATE UP TO THIS POINT = 4.88398 # 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 0.702974 0.711781 -0.566282 2 6 0 0.702975 -0.711781 -0.566282 3 6 0 1.819335 -1.413189 -0.117199 4 6 0 2.911790 -0.698418 0.397575 5 6 0 2.911790 0.698419 0.397575 6 6 0 1.819335 1.413189 -0.117199 7 6 0 -0.676372 1.264265 -0.737782 8 6 0 -0.676372 -1.264266 -0.737781 9 1 0 1.823757 -2.501171 -0.109262 10 1 0 3.757083 -1.241824 0.818559 11 1 0 3.757082 1.241825 0.818559 12 1 0 1.823756 2.501171 -0.109262 13 1 0 -0.790496 2.296423 -0.377764 14 1 0 -0.790496 -2.296423 -0.377762 15 16 0 -1.622039 0.000000 0.169354 16 1 0 -0.991225 1.305057 -1.797624 17 1 0 -0.991225 -1.305058 -1.797623 18 8 0 -3.014399 0.000000 -0.209763 19 8 0 -1.360942 0.000001 1.592017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423561 0.000000 3 C 2.442014 1.392806 0.000000 4 C 2.792230 2.409993 1.403334 0.000000 5 C 2.409993 2.792230 2.432557 1.396837 0.000000 6 C 1.392806 2.442014 2.826377 2.432557 1.403334 7 C 1.495743 2.415940 3.712470 4.244534 3.805801 8 C 2.415940 1.495743 2.576015 3.805801 4.244534 9 H 3.433377 2.160309 1.088020 2.165783 3.417319 10 H 3.880971 3.395041 2.158674 1.089512 2.157844 11 H 3.395041 3.880971 3.417543 2.157844 1.089512 12 H 2.160309 3.433377 3.914370 3.417319 2.165783 13 H 2.185654 3.363820 4.543163 4.824639 4.106299 14 H 3.363820 2.185654 2.767528 4.106299 4.824639 15 S 2.540370 2.540370 3.731256 4.592982 4.592981 16 H 2.176808 2.907602 4.255812 4.905745 4.518898 17 H 2.907602 2.176808 3.276395 4.518898 4.905746 18 O 3.801658 3.801658 5.036929 5.998030 5.998030 19 O 3.069957 3.069957 3.877200 4.491182 4.491182 6 7 8 9 10 6 C 0.000000 7 C 2.576015 0.000000 8 C 3.712470 2.528531 0.000000 9 H 3.914370 4.563353 2.859303 0.000000 10 H 3.417543 5.325242 4.698746 2.486876 0.000000 11 H 2.158674 4.698746 5.325242 4.313770 2.483649 12 H 1.088020 2.859303 4.563353 5.002341 4.313770 13 H 2.767528 1.099084 3.580662 5.470221 5.884798 14 H 4.543163 3.580662 1.099084 2.635969 4.819111 15 S 3.731255 1.820865 1.820865 4.266965 5.558646 16 H 3.276395 1.106374 2.797109 5.026137 5.989778 17 H 4.255812 2.797109 1.106374 3.493619 5.421700 18 O 5.036929 2.709897 2.709897 5.447358 6.960786 19 O 3.877200 2.737693 2.737693 4.392324 5.323020 11 12 13 14 15 11 H 0.000000 12 H 2.486876 0.000000 13 H 4.819111 2.635968 0.000000 14 H 5.884798 5.470220 4.592846 0.000000 15 S 5.558646 4.266964 2.502870 2.502870 0.000000 16 H 5.421700 3.493619 1.743302 3.876462 2.443379 17 H 5.989778 5.026138 3.876462 1.743302 2.443379 18 O 6.960785 5.447357 3.201176 3.201176 1.443051 19 O 5.323019 4.392323 3.078798 3.078798 1.446424 16 17 18 19 16 H 0.000000 17 H 2.610115 0.000000 18 O 2.884044 2.884044 0.000000 19 O 3.650963 3.650963 2.445472 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3489479 0.7448885 0.6800156 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4483677012 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.chk" B after Tr= 0.000015 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786696315063E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-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 -0.002539838 0.000234925 0.006339093 2 6 -0.002539844 -0.000234915 0.006339097 3 6 -0.000613070 -0.000438822 -0.000353488 4 6 0.000773769 0.000103091 -0.003575020 5 6 0.000773776 -0.000103093 -0.003575022 6 6 -0.000613059 0.000438826 -0.000353493 7 6 -0.002097449 0.002682260 0.007928360 8 6 -0.002097459 -0.002682243 0.007928371 9 1 0.000035250 -0.000032915 -0.000197580 10 1 0.000176419 0.000010819 -0.000526632 11 1 0.000176420 -0.000010820 -0.000526632 12 1 0.000035252 0.000032915 -0.000197581 13 1 -0.000167005 -0.000111989 0.001570290 14 1 -0.000167006 0.000111991 0.001570291 15 16 0.002441734 -0.000000005 -0.010897707 16 1 0.000111954 0.001250786 0.000712100 17 1 0.000111953 -0.001250785 0.000712102 18 8 0.002008246 -0.000000011 -0.006447374 19 8 0.004189956 -0.000000016 -0.006449175 ------------------------------------------------------------------- Cartesian Forces: Max 0.010897707 RMS 0.002990642 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 = 0.004196281 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 = 5.12781 # 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 0.698871 0.712112 -0.555739 2 6 0 0.698872 -0.712113 -0.555739 3 6 0 1.818429 -1.413872 -0.117545 4 6 0 2.913401 -0.698250 0.391274 5 6 0 2.913401 0.698250 0.391274 6 6 0 1.818429 1.413872 -0.117546 7 6 0 -0.679187 1.269271 -0.724876 8 6 0 -0.679187 -1.269272 -0.724875 9 1 0 1.824454 -2.501838 -0.112821 10 1 0 3.761259 -1.241608 0.807207 11 1 0 3.761258 1.241609 0.807207 12 1 0 1.824453 2.501838 -0.112821 13 1 0 -0.792683 2.295882 -0.346695 14 1 0 -0.792683 -2.295882 -0.346694 15 16 0 -1.621216 0.000000 0.163052 16 1 0 -0.988994 1.330192 -1.785123 17 1 0 -0.988994 -1.330194 -1.785122 18 8 0 -3.012347 0.000000 -0.218444 19 8 0 -1.355936 0.000001 1.584473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424225 0.000000 3 C 2.442383 1.392081 0.000000 4 C 2.791075 2.408561 1.403558 0.000000 5 C 2.408561 2.791075 2.432884 1.396500 0.000000 6 C 1.392081 2.442383 2.827745 2.432884 1.403558 7 C 1.496021 2.419408 3.715669 4.245424 3.805068 8 C 2.419408 1.496021 2.574460 3.805068 4.245424 9 H 3.434034 2.160146 1.087993 2.166298 3.417672 10 H 3.879802 3.393553 2.158571 1.089542 2.157525 11 H 3.393553 3.879802 3.417796 2.157525 1.089542 12 H 2.160146 3.434034 3.915718 3.417672 2.166298 13 H 2.185580 3.363996 4.542323 4.821254 4.102692 14 H 3.363996 2.185580 2.765566 4.102692 4.821253 15 S 2.531121 2.531121 3.729468 4.593734 4.593734 16 H 2.177681 2.920836 4.265247 4.907134 4.512731 17 H 2.920836 2.177681 3.266410 4.512731 4.907134 18 O 3.793944 3.793944 5.034442 5.997816 5.997816 19 O 3.051204 3.051204 3.869431 4.487596 4.487595 6 7 8 9 10 6 C 0.000000 7 C 2.574460 0.000000 8 C 3.715669 2.538543 0.000000 9 H 3.915718 4.567723 2.856930 0.000000 10 H 3.417796 5.326289 4.697404 2.487136 0.000000 11 H 2.158571 4.697404 5.326289 4.314054 2.483217 12 H 1.087993 2.856930 4.567723 5.003677 4.314054 13 H 2.765566 1.099924 3.586952 5.470121 5.880792 14 H 4.542322 3.586952 1.099924 2.635625 4.814703 15 S 3.729467 1.812977 1.812977 4.267077 5.561255 16 H 3.266410 1.106262 2.824415 5.039498 5.991597 17 H 4.265247 2.824415 1.106262 3.476324 5.412293 18 O 5.034442 2.703915 2.703915 5.446558 6.962419 19 O 3.869430 2.720686 2.720686 4.388039 5.322726 11 12 13 14 15 11 H 0.000000 12 H 2.487136 0.000000 13 H 4.814703 2.635625 0.000000 14 H 5.880792 5.470121 4.591764 0.000000 15 S 5.561255 4.267076 2.493468 2.493468 0.000000 16 H 5.412293 3.476324 1.743608 3.905898 2.442234 17 H 5.991597 5.039498 3.905898 1.743608 2.442234 18 O 6.962419 5.446557 3.196002 3.196002 1.442492 19 O 5.322725 4.388038 3.052497 3.052497 1.445964 16 17 18 19 16 H 0.000000 17 H 2.660386 0.000000 18 O 2.884069 2.884069 0.000000 19 O 3.641187 3.641187 2.448307 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3591387 0.7468158 0.6798694 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6398618035 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.801420552405E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-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 -0.002043237 0.000176413 0.005486182 2 6 -0.002043242 -0.000176405 0.005486186 3 6 -0.000409141 -0.000307523 -0.000058823 4 6 0.001011318 0.000064603 -0.003473156 5 6 0.001011324 -0.000064605 -0.003473157 6 6 -0.000409131 0.000307527 -0.000058828 7 6 -0.001181045 0.002928417 0.006500241 8 6 -0.001181052 -0.002928405 0.006500249 9 1 0.000027855 -0.000021698 -0.000138322 10 1 0.000203896 0.000012958 -0.000540080 11 1 0.000203897 -0.000012958 -0.000540080 12 1 0.000027856 0.000021698 -0.000138323 13 1 -0.000048876 -0.000075148 0.001312916 14 1 -0.000048877 0.000075150 0.001312916 15 16 0.000219480 -0.000000003 -0.008118595 16 1 0.000136844 0.001106681 0.000628967 17 1 0.000136844 -0.001106680 0.000628968 18 8 0.001133562 -0.000000009 -0.006446392 19 8 0.003251723 -0.000000013 -0.004870868 ------------------------------------------------------------------- Cartesian Forces: Max 0.008118595 RMS 0.002479088 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 = 0.005017646 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 = 5.37179 # 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 0.695087 0.712391 -0.545103 2 6 0 0.695087 -0.712391 -0.545103 3 6 0 1.817802 -1.414420 -0.117432 4 6 0 2.915804 -0.698114 0.384125 5 6 0 2.915803 0.698114 0.384125 6 6 0 1.817802 1.414420 -0.117432 7 6 0 -0.681012 1.275084 -0.712328 8 6 0 -0.681012 -1.275085 -0.712327 9 1 0 1.825105 -2.502364 -0.115488 10 1 0 3.766788 -1.241369 0.793819 11 1 0 3.766788 1.241369 0.793819 12 1 0 1.825105 2.502364 -0.115488 13 1 0 -0.793149 2.295852 -0.316198 14 1 0 -0.793149 -2.295852 -0.316196 15 16 0 -1.621630 0.000000 0.157536 16 1 0 -0.985990 1.355739 -1.772397 17 1 0 -0.985990 -1.355741 -1.772396 18 8 0 -3.011068 0.000000 -0.228433 19 8 0 -1.351733 0.000001 1.577833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424782 0.000000 3 C 2.442686 1.391487 0.000000 4 C 2.790084 2.407333 1.403660 0.000000 5 C 2.407333 2.790084 2.433098 1.396228 0.000000 6 C 1.391487 2.442686 2.828840 2.433098 1.403660 7 C 1.496074 2.423154 3.719060 4.246505 3.804233 8 C 2.423154 1.496074 2.572428 3.804233 4.246505 9 H 3.434554 2.159980 1.087970 2.166692 3.417938 10 H 3.878819 3.392326 2.158442 1.089564 2.157225 11 H 3.392326 3.878819 3.417915 2.157225 1.089564 12 H 2.159980 3.434554 3.916792 3.417938 2.166692 13 H 2.185084 3.364041 4.541221 4.817739 4.098725 14 H 3.364041 2.185084 2.762877 4.098725 4.817739 15 S 2.523565 2.523565 3.729059 4.596412 4.596412 16 H 2.178571 2.934184 4.274804 4.908452 4.506335 17 H 2.934185 2.178571 3.256317 4.506335 4.908452 18 O 3.787264 3.787264 5.032980 5.999200 5.999200 19 O 3.033781 3.033781 3.862701 4.485997 4.485997 6 7 8 9 10 6 C 0.000000 7 C 2.572428 0.000000 8 C 3.719060 2.550169 0.000000 9 H 3.916792 4.572304 2.853604 0.000000 10 H 3.417915 5.327658 4.696013 2.487384 0.000000 11 H 2.158442 4.696013 5.327658 4.314222 2.482738 12 H 1.087970 2.853604 4.572304 5.004728 4.314222 13 H 2.762877 1.100663 3.594591 5.469773 5.876827 14 H 4.541221 3.594591 1.100663 2.634044 4.810103 15 S 3.729059 1.807557 1.807557 4.268062 5.566049 16 H 3.256317 1.106013 2.852718 5.052977 5.993275 17 H 4.274804 2.852718 1.106013 3.458663 5.402541 18 O 5.032980 2.699843 2.699843 5.446389 6.966012 19 O 3.862700 2.705649 2.705650 4.384229 5.324935 11 12 13 14 15 11 H 0.000000 12 H 2.487384 0.000000 13 H 4.810103 2.634043 0.000000 14 H 5.876826 5.469773 4.591704 0.000000 15 S 5.566048 4.268061 2.486310 2.486310 0.000000 16 H 5.402541 3.458663 1.743994 3.935966 2.442685 17 H 5.993275 5.052977 3.935966 1.743994 2.442685 18 O 6.966012 5.446389 3.193400 3.193400 1.442051 19 O 5.324934 4.384228 3.028250 3.028250 1.445713 16 17 18 19 16 H 0.000000 17 H 2.711480 0.000000 18 O 2.884926 2.884926 0.000000 19 O 3.632607 3.632607 2.452751 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3680597 0.7482668 0.6793455 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7790289527 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.813978164883E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-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 -0.001565018 0.000130392 0.004696924 2 6 -0.001565022 -0.000130385 0.004696927 3 6 -0.000196577 -0.000192739 0.000148048 4 6 0.001255329 0.000041590 -0.003347303 5 6 0.001255334 -0.000041592 -0.003347305 6 6 -0.000196568 0.000192742 0.000148043 7 6 -0.000656063 0.002692267 0.005437108 8 6 -0.000656067 -0.002692257 0.005437113 9 1 0.000022549 -0.000012927 -0.000078592 10 1 0.000221256 0.000012727 -0.000536878 11 1 0.000221256 -0.000012728 -0.000536879 12 1 0.000022550 0.000012928 -0.000078593 13 1 0.000008352 -0.000066990 0.001087394 14 1 0.000008351 0.000066991 0.001087394 15 16 -0.001122256 -0.000000002 -0.006081710 16 1 0.000144669 0.000937625 0.000556246 17 1 0.000144669 -0.000937624 0.000556247 18 8 0.000558327 -0.000000007 -0.006220991 19 8 0.002094927 -0.000000011 -0.003623193 ------------------------------------------------------------------- Cartesian Forces: Max 0.006220991 RMS 0.002092395 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 = 0.005771518 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 = 0.24405 NET REACTION COORDINATE UP TO THIS POINT = 5.61584 # 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 0.691779 0.712620 -0.534496 2 6 0 0.691779 -0.712620 -0.534496 3 6 0 1.817576 -1.414814 -0.116899 4 6 0 2.919171 -0.697997 0.376105 5 6 0 2.919170 0.697997 0.376105 6 6 0 1.817576 1.414814 -0.116899 7 6 0 -0.682164 1.280988 -0.699980 8 6 0 -0.682164 -1.280989 -0.699979 9 1 0 1.825754 -2.502739 -0.116978 10 1 0 3.773706 -1.241154 0.778513 11 1 0 3.773706 1.241155 0.778512 12 1 0 1.825753 2.502739 -0.116978 13 1 0 -0.792622 2.295817 -0.286675 14 1 0 -0.792622 -2.295817 -0.286673 15 16 0 -1.623044 0.000000 0.152715 16 1 0 -0.982423 1.380587 -1.759473 17 1 0 -0.982423 -1.380588 -1.759472 18 8 0 -3.010404 0.000000 -0.239534 19 8 0 -1.349061 0.000001 1.572128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425240 0.000000 3 C 2.442904 1.391001 0.000000 4 C 2.789320 2.406384 1.403706 0.000000 5 C 2.406384 2.789320 2.433215 1.395994 0.000000 6 C 1.391001 2.442904 2.829628 2.433215 1.403706 7 C 1.496043 2.426845 3.722369 4.247817 3.803610 8 C 2.426845 1.496043 2.570329 3.803610 4.247817 9 H 3.434931 2.159802 1.087956 2.166976 3.418099 10 H 3.878080 3.391403 2.158324 1.089579 2.156959 11 H 3.391403 3.878080 3.417949 2.156959 1.089579 12 H 2.159802 3.434931 3.917561 3.418099 2.166976 13 H 2.184348 3.363860 4.539905 4.814520 4.095083 14 H 3.363860 2.184348 2.760095 4.095083 4.814520 15 S 2.517636 2.517636 3.729915 4.600959 4.600959 16 H 2.179380 2.947038 4.283960 4.909545 4.499894 17 H 2.947039 2.179380 3.246415 4.499894 4.909545 18 O 3.781664 3.781664 5.032507 6.002172 6.002172 19 O 3.018396 3.018397 3.857733 4.487257 4.487256 6 7 8 9 10 6 C 0.000000 7 C 2.570329 0.000000 8 C 3.722369 2.561977 0.000000 9 H 3.917561 4.576695 2.849950 0.000000 10 H 3.417949 5.329345 4.694923 2.487573 0.000000 11 H 2.158324 4.694923 5.329345 4.314297 2.482308 12 H 1.087956 2.849950 4.576694 5.005478 4.314297 13 H 2.760095 1.101317 3.602299 5.469079 5.873342 14 H 4.539905 3.602299 1.101317 2.632015 4.806068 15 S 3.729914 1.803684 1.803684 4.269736 5.572881 16 H 3.246415 1.105713 2.880394 5.065952 5.994636 17 H 4.283960 2.880394 1.105713 3.441346 5.392733 18 O 5.032507 2.696969 2.696969 5.446755 6.971444 19 O 3.857732 2.692240 2.692240 4.381350 5.330388 11 12 13 14 15 11 H 0.000000 12 H 2.487573 0.000000 13 H 4.806068 2.632015 0.000000 14 H 5.873341 5.469079 4.591634 0.000000 15 S 5.572881 4.269736 2.480613 2.480613 0.000000 16 H 5.392733 3.441347 1.744364 3.964986 2.443948 17 H 5.994636 5.065952 3.964986 1.744364 2.443948 18 O 6.971444 5.446755 3.192421 3.192422 1.441744 19 O 5.330387 4.381349 3.005918 3.005918 1.445614 16 17 18 19 16 H 0.000000 17 H 2.761175 0.000000 18 O 2.885991 2.885991 0.000000 19 O 3.624915 3.624915 2.458085 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3763151 0.7491871 0.6784552 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8738415923 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.824739915847E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-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 -0.001138776 0.000096920 0.004012095 2 6 -0.001138780 -0.000096913 0.004012097 3 6 0.000008223 -0.000101396 0.000275317 4 6 0.001466325 0.000027470 -0.003212633 5 6 0.001466330 -0.000027472 -0.003212635 6 6 0.000008230 0.000101398 0.000275312 7 6 -0.000354475 0.002246990 0.004610390 8 6 -0.000354477 -0.002246983 0.004610393 9 1 0.000020887 -0.000006594 -0.000027848 10 1 0.000229426 0.000011556 -0.000522742 11 1 0.000229426 -0.000011556 -0.000522742 12 1 0.000020888 0.000006594 -0.000027848 13 1 0.000029494 -0.000069494 0.000893678 14 1 0.000029493 0.000069495 0.000893679 15 16 -0.001865781 0.000000000 -0.004557016 16 1 0.000141008 0.000766345 0.000489858 17 1 0.000141008 -0.000766345 0.000489859 18 8 0.000217434 -0.000000006 -0.005856534 19 8 0.000844116 -0.000000010 -0.002622681 ------------------------------------------------------------------- Cartesian Forces: Max 0.005856534 RMS 0.001791428 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 = 0.006347279 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 = 5.85988 # 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 0.689056 0.712805 -0.523986 2 6 0 0.689056 -0.712805 -0.523986 3 6 0 1.817858 -1.415056 -0.116028 4 6 0 2.923590 -0.697891 0.367206 5 6 0 2.923590 0.697892 0.367206 6 6 0 1.817858 1.415056 -0.116028 7 6 0 -0.682826 1.286500 -0.687800 8 6 0 -0.682826 -1.286501 -0.687799 9 1 0 1.826503 -2.502972 -0.117237 10 1 0 3.781977 -1.240991 0.761437 11 1 0 3.781977 1.240992 0.761437 12 1 0 1.826502 2.502972 -0.117238 13 1 0 -0.791618 2.295496 -0.258544 14 1 0 -0.791617 -2.295496 -0.258542 15 16 0 -1.625250 0.000000 0.148555 16 1 0 -0.978457 1.403832 -1.746474 17 1 0 -0.978457 -1.403833 -1.746473 18 8 0 -3.010176 0.000000 -0.251534 19 8 0 -1.348617 0.000001 1.567446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425610 0.000000 3 C 2.443035 1.390604 0.000000 4 C 2.788804 2.405740 1.403739 0.000000 5 C 2.405740 2.788804 2.433250 1.395783 0.000000 6 C 1.390604 2.443035 2.830113 2.433250 1.403739 7 C 1.496002 2.430251 3.725420 4.249363 3.803385 8 C 2.430251 1.496002 2.568438 3.803385 4.249363 9 H 3.435179 2.159612 1.087951 2.167165 3.418159 10 H 3.877601 3.390789 2.158241 1.089589 2.156736 11 H 3.390789 3.877601 3.417937 2.156736 1.089589 12 H 2.159612 3.435179 3.918038 3.418159 2.167165 13 H 2.183521 3.363440 4.538488 4.811932 4.092269 14 H 3.363440 2.183521 2.757689 4.092269 4.811932 15 S 2.513248 2.513248 3.731941 4.607256 4.607256 16 H 2.180045 2.958924 4.292303 4.910281 4.493547 17 H 2.958924 2.180045 3.236952 4.493547 4.910281 18 O 3.777121 3.777121 5.032957 6.006619 6.006619 19 O 3.005709 3.005710 3.855261 4.492146 4.492146 6 7 8 9 10 6 C 0.000000 7 C 2.568438 0.000000 8 C 3.725420 2.573001 0.000000 9 H 3.918038 4.580652 2.846414 0.000000 10 H 3.417937 5.331320 4.694340 2.487679 0.000000 11 H 2.158241 4.694340 5.331320 4.314303 2.481983 12 H 1.087951 2.846414 4.580652 5.005944 4.314303 13 H 2.757689 1.101893 3.609265 5.468072 5.870678 14 H 4.538488 3.609265 1.101893 2.630127 4.803135 15 S 3.731941 1.800760 1.800760 4.272015 5.581558 16 H 3.236952 1.105421 2.906214 5.077926 5.995535 17 H 4.292303 2.906214 1.105421 3.424955 5.383109 18 O 5.032957 2.694804 2.694804 5.447602 6.978503 19 O 3.855260 2.680390 2.680391 4.380002 5.339729 11 12 13 14 15 11 H 0.000000 12 H 2.487679 0.000000 13 H 4.803135 2.630126 0.000000 14 H 5.870678 5.468072 4.590991 0.000000 15 S 5.581558 4.272015 2.475878 2.475878 0.000000 16 H 5.383109 3.424955 1.744681 3.991726 2.445449 17 H 5.995535 5.077926 3.991726 1.744681 2.445449 18 O 6.978503 5.447601 3.192390 3.192390 1.441558 19 O 5.339728 4.380001 2.985596 2.985596 1.445606 16 17 18 19 16 H 0.000000 17 H 2.807665 0.000000 18 O 2.886775 2.886775 0.000000 19 O 3.617986 3.617987 2.463628 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3842380 0.7495389 0.6772132 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9290265769 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.834033506505E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-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 -0.000779990 0.000072893 0.003446349 2 6 -0.000779991 -0.000072887 0.003446351 3 6 0.000192644 -0.000035142 0.000335406 4 6 0.001620400 0.000017991 -0.003076890 5 6 0.001620404 -0.000017993 -0.003076892 6 6 0.000192651 0.000035144 0.000335400 7 6 -0.000165011 0.001768900 0.003942490 8 6 -0.000165012 -0.001768894 0.003942491 9 1 0.000023129 -0.000002148 0.000008492 10 1 0.000230074 0.000010395 -0.000502843 11 1 0.000230074 -0.000010395 -0.000502843 12 1 0.000023130 0.000002149 0.000008490 13 1 0.000033873 -0.000071383 0.000730414 14 1 0.000033873 0.000071384 0.000730414 15 16 -0.002233418 0.000000000 -0.003384202 16 1 0.000132112 0.000609574 0.000427228 17 1 0.000132112 -0.000609574 0.000427229 18 8 0.000040462 -0.000000005 -0.005432708 19 8 -0.000381517 -0.000000008 -0.001804375 ------------------------------------------------------------------- Cartesian Forces: Max 0.005432708 RMS 0.001561955 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 = 0.006618581 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 = 0.24398 NET REACTION COORDINATE UP TO THIS POINT = 6.10386 # 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 0.686987 0.712951 -0.513645 2 6 0 0.686987 -0.712951 -0.513644 3 6 0 1.818716 -1.415168 -0.114938 4 6 0 2.929021 -0.697794 0.357504 5 6 0 2.929021 0.697794 0.357504 6 6 0 1.818716 1.415168 -0.114938 7 6 0 -0.683077 1.291342 -0.675885 8 6 0 -0.683077 -1.291342 -0.675884 9 1 0 1.827485 -2.503087 -0.116447 10 1 0 3.791441 -1.240887 0.742855 11 1 0 3.791440 1.240888 0.742855 12 1 0 1.827485 2.503087 -0.116448 13 1 0 -0.790420 2.294816 -0.232283 14 1 0 -0.790419 -2.294816 -0.232281 15 16 0 -1.628054 0.000000 0.145069 16 1 0 -0.974208 1.424779 -1.733637 17 1 0 -0.974208 -1.424780 -1.733636 18 8 0 -3.010212 0.000000 -0.264178 19 8 0 -1.350937 0.000001 1.563901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425902 0.000000 3 C 2.443086 1.390283 0.000000 4 C 2.788516 2.405379 1.403782 0.000000 5 C 2.405379 2.788516 2.433225 1.395588 0.000000 6 C 1.390283 2.443086 2.830336 2.433225 1.403782 7 C 1.495972 2.433226 3.728113 4.251094 3.803609 8 C 2.433226 1.495972 2.566897 3.803609 4.251094 9 H 3.435317 2.159418 1.087955 2.167278 3.418135 10 H 3.877359 3.390449 2.158199 1.089593 2.156559 11 H 3.390449 3.877359 3.417906 2.156559 1.089593 12 H 2.159418 3.435317 3.918265 3.418135 2.167278 13 H 2.182702 3.362820 4.537107 4.810177 4.090546 14 H 3.362820 2.182702 2.755928 4.090546 4.810176 15 S 2.510302 2.510302 3.735040 4.615081 4.615081 16 H 2.180515 2.969485 4.299524 4.910538 4.487379 17 H 2.969485 2.180515 3.228111 4.487379 4.910538 18 O 3.773567 3.773567 5.034235 6.012312 6.012312 19 O 2.996269 2.996269 3.855892 4.501150 4.501150 6 7 8 9 10 6 C 0.000000 7 C 2.566897 0.000000 8 C 3.728113 2.582684 0.000000 9 H 3.918265 4.584057 2.843275 0.000000 10 H 3.417906 5.333509 4.694323 2.487704 0.000000 11 H 2.158199 4.694323 5.333509 4.314263 2.481775 12 H 1.087955 2.843275 4.584057 5.006173 4.314263 13 H 2.755928 1.102390 3.615084 5.466874 5.869032 14 H 4.537107 3.615084 1.102390 2.628729 4.801573 15 S 3.735040 1.798474 1.798474 4.274878 5.591786 16 H 3.228111 1.105171 2.929320 5.088508 5.995848 17 H 4.299525 2.929320 1.105171 3.409916 5.373847 18 O 5.034234 2.693069 2.693069 5.448906 6.986873 19 O 3.855892 2.670251 2.670251 4.380797 5.353314 11 12 13 14 15 11 H 0.000000 12 H 2.487704 0.000000 13 H 4.801573 2.628729 0.000000 14 H 5.869032 5.466873 4.589631 0.000000 15 S 5.591786 4.274877 2.471883 2.471883 0.000000 16 H 5.373847 3.409916 1.744937 4.015375 2.446844 17 H 5.995848 5.088508 4.015375 1.744937 2.446844 18 O 6.986873 5.448906 3.192910 3.192910 1.441473 19 O 5.353313 4.380796 2.967597 2.967597 1.445641 16 17 18 19 16 H 0.000000 17 H 2.849560 0.000000 18 O 2.886974 2.886974 0.000000 19 O 3.611880 3.611880 2.468819 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3918930 0.7493132 0.6756500 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9470562181 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.842185068933E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-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 -0.000492208 0.000054971 0.002996212 2 6 -0.000492209 -0.000054966 0.002996213 3 6 0.000348617 0.000008138 0.000342756 4 6 0.001710869 0.000010853 -0.002943581 5 6 0.001710872 -0.000010855 -0.002943584 6 6 0.000348622 -0.000008136 0.000342750 7 6 -0.000031523 0.001344899 0.003401551 8 6 -0.000031524 -0.001344894 0.003401551 9 1 0.000028313 0.000000919 0.000029618 10 1 0.000225165 0.000009585 -0.000480535 11 1 0.000225166 -0.000009586 -0.000480535 12 1 0.000028314 -0.000000919 0.000029618 13 1 0.000032377 -0.000068465 0.000597204 14 1 0.000032377 0.000068466 0.000597204 15 16 -0.002376412 -0.000000001 -0.002471153 16 1 0.000121869 0.000476849 0.000368812 17 1 0.000121869 -0.000476848 0.000368812 18 8 -0.000028958 -0.000000004 -0.005012853 19 8 -0.001481595 -0.000000007 -0.001140059 ------------------------------------------------------------------- Cartesian Forces: Max 0.005012853 RMS 0.001397328 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 = 0.006471582 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 = 6.34781 # 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 0.685582 0.713060 -0.503560 2 6 0 0.685582 -0.713060 -0.503559 3 6 0 1.820161 -1.415180 -0.113775 4 6 0 2.935291 -0.697705 0.347176 5 6 0 2.935290 0.697705 0.347176 6 6 0 1.820160 1.415180 -0.113776 7 6 0 -0.682950 1.295396 -0.664373 8 6 0 -0.682950 -1.295396 -0.664372 9 1 0 1.828817 -2.503111 -0.114959 10 1 0 3.801802 -1.240835 0.723184 11 1 0 3.801801 1.240836 0.723184 12 1 0 1.828817 2.503111 -0.114960 13 1 0 -0.789155 2.293835 -0.208271 14 1 0 -0.789154 -2.293835 -0.208269 15 16 0 -1.631266 0.000000 0.142268 16 1 0 -0.969768 1.443029 -1.721221 17 1 0 -0.969768 -1.443030 -1.721220 18 8 0 -3.010352 0.000000 -0.277185 19 8 0 -1.356225 0.000001 1.561553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426120 0.000000 3 C 2.443073 1.390026 0.000000 4 C 2.788404 2.405239 1.403838 0.000000 5 C 2.405239 2.788404 2.433162 1.395410 0.000000 6 C 1.390026 2.443073 2.830361 2.433162 1.403838 7 C 1.495946 2.435700 3.730408 4.252922 3.804225 8 C 2.435700 1.495946 2.565749 3.804225 4.252922 9 H 3.435368 2.159231 1.087966 2.167336 3.418051 10 H 3.877297 3.390320 2.158193 1.089594 2.156424 11 H 3.390320 3.877297 3.417868 2.156424 1.089594 12 H 2.159231 3.435368 3.918301 3.418051 2.167336 13 H 2.181947 3.362062 4.535885 4.809296 4.089944 14 H 3.362062 2.181947 2.754903 4.089944 4.809295 15 S 2.508652 2.508652 3.739069 4.624091 4.624091 16 H 2.180765 2.978524 4.305455 4.910243 4.481435 17 H 2.978524 2.180765 3.219993 4.481435 4.910244 18 O 3.770893 3.770893 5.036198 6.018911 6.018911 19 O 2.990338 2.990338 3.859908 4.514267 4.514267 6 7 8 9 10 6 C 0.000000 7 C 2.565749 0.000000 8 C 3.730408 2.590792 0.000000 9 H 3.918301 4.586882 2.840669 0.000000 10 H 3.417868 5.335802 4.694814 2.487668 0.000000 11 H 2.158193 4.694814 5.335802 4.314196 2.481672 12 H 1.087966 2.840669 4.586881 5.006222 4.314196 13 H 2.754903 1.102810 3.619653 5.465636 5.868423 14 H 4.535885 3.619653 1.102810 2.627980 4.801384 15 S 3.739069 1.796670 1.796670 4.278306 5.603156 16 H 3.219993 1.104983 2.949265 5.097467 5.995508 17 H 4.305455 2.949265 1.104983 3.396458 5.365060 18 O 5.036198 2.691611 2.691611 5.450637 6.996131 19 O 3.859907 2.661972 2.661972 4.384148 5.371012 11 12 13 14 15 11 H 0.000000 12 H 2.487668 0.000000 13 H 4.801384 2.627980 0.000000 14 H 5.868422 5.465636 4.587670 0.000000 15 S 5.603156 4.278306 2.468544 2.468544 0.000000 16 H 5.365060 3.396458 1.745139 4.035566 2.447959 17 H 5.995509 5.097468 4.035566 1.745139 2.447959 18 O 6.996131 5.450637 3.193767 3.193767 1.441464 19 O 5.371012 4.384147 2.952206 2.952207 1.445689 16 17 18 19 16 H 0.000000 17 H 2.886059 0.000000 18 O 2.886444 2.886444 0.000000 19 O 3.606700 3.606700 2.473276 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3991941 0.7485500 0.6738212 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9309189212 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849503129539E-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=3.08D-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 -0.000271417 0.000040980 0.002646756 2 6 -0.000271419 -0.000040976 0.002646756 3 6 0.000472303 0.000033183 0.000313317 4 6 0.001744870 0.000005181 -0.002814848 5 6 0.001744872 -0.000005182 -0.002814850 6 6 0.000472307 -0.000033182 0.000313312 7 6 0.000068046 0.001004819 0.002975838 8 6 0.000068045 -0.001004815 0.002975837 9 1 0.000034855 0.000002910 0.000038195 10 1 0.000216797 0.000009052 -0.000457563 11 1 0.000216797 -0.000009053 -0.000457564 12 1 0.000034855 -0.000002910 0.000038194 13 1 0.000029792 -0.000061578 0.000493146 14 1 0.000029792 0.000061579 0.000493146 15 16 -0.002392933 -0.000000001 -0.001765332 16 1 0.000112016 0.000371541 0.000317227 17 1 0.000112016 -0.000371540 0.000317227 18 8 -0.000032034 -0.000000003 -0.004638435 19 8 -0.002389560 -0.000000006 -0.000620360 ------------------------------------------------------------------- Cartesian Forces: Max 0.004638435 RMS 0.001287263 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 = 0.005933945 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 = 0.24397 NET REACTION COORDINATE UP TO THIS POINT = 6.59178 # 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 0.684790 0.713134 -0.493809 2 6 0 0.684790 -0.713134 -0.493809 3 6 0 1.822138 -1.415128 -0.112677 4 6 0 2.942143 -0.697626 0.336457 5 6 0 2.942143 0.697627 0.336457 6 6 0 1.822137 1.415128 -0.112678 7 6 0 -0.682485 1.298679 -0.653354 8 6 0 -0.682485 -1.298679 -0.653353 9 1 0 1.830554 -2.503075 -0.113166 10 1 0 3.812692 -1.240822 0.702914 11 1 0 3.812691 1.240823 0.702914 12 1 0 1.830554 2.503075 -0.113167 13 1 0 -0.787863 2.292656 -0.186598 14 1 0 -0.787863 -2.292656 -0.186596 15 16 0 -1.634718 0.000000 0.140124 16 1 0 -0.965233 1.458563 -1.709391 17 1 0 -0.965233 -1.458565 -1.709390 18 8 0 -3.010466 0.000000 -0.290306 19 8 0 -1.364296 0.000001 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 2.405249 2.788410 2.433077 1.395253 0.000000 6 C 1.389825 2.443014 2.830255 2.433077 1.403903 7 C 1.495914 2.437681 3.732319 4.254749 3.805117 8 C 2.437681 1.495914 2.564960 3.805117 4.254749 9 H 3.435355 2.159063 1.087980 2.167357 3.417935 10 H 3.877352 3.390335 2.158212 1.089590 2.156323 11 H 3.390335 3.877352 3.417831 2.156323 1.089590 12 H 2.159063 3.435355 3.918211 3.417935 2.167357 13 H 2.181279 3.361229 4.534890 4.809191 4.090312 14 H 3.361229 2.181278 2.754564 4.090312 4.809191 15 S 2.508096 2.508097 3.743841 4.633885 4.633885 16 H 2.180798 2.986049 4.310108 4.909403 4.475724 17 H 2.986049 2.180798 3.212602 4.475724 4.909403 18 O 3.768938 3.768938 5.038670 6.026033 6.026033 19 O 2.987780 2.987780 3.867160 4.531003 4.531002 6 7 8 9 10 6 C 0.000000 7 C 2.564960 0.000000 8 C 3.732319 2.597358 0.000000 9 H 3.918211 4.589172 2.838615 0.000000 10 H 3.417831 5.338084 4.695681 2.487597 0.000000 11 H 2.158212 4.695681 5.338084 4.314119 2.481645 12 H 1.087980 2.838615 4.589172 5.006150 4.314119 13 H 2.754564 1.103158 3.623072 5.464479 5.868714 14 H 4.534890 3.623072 1.103158 2.627884 4.802363 15 S 3.743840 1.795250 1.795250 4.282248 5.615215 16 H 3.212602 1.104864 2.966066 5.104795 5.994536 17 H 4.310108 2.966066 1.104864 3.384576 5.356789 18 O 5.038670 2.690329 2.690329 5.452727 7.005827 19 O 3.867159 2.655534 2.655534 4.390110 5.392218 11 12 13 14 15 11 H 0.000000 12 H 2.487597 0.000000 13 H 4.802363 2.627884 0.000000 14 H 5.868714 5.464479 4.585312 0.000000 15 S 5.615215 4.282248 2.465802 2.465802 0.000000 16 H 5.356789 3.384577 1.745299 4.052408 2.448739 17 H 5.994536 5.104796 4.052408 1.745299 2.448739 18 O 7.005826 5.452727 3.194838 3.194838 1.441510 19 O 5.392218 4.390109 2.939443 2.939443 1.445730 16 17 18 19 16 H 0.000000 17 H 2.917128 0.000000 18 O 2.885167 2.885167 0.000000 19 O 3.602469 3.602469 2.476844 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4060374 0.7473367 0.6718008 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8856228959 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.856243530884E-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=8.67D-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 -0.000108632 0.000029932 0.002377837 2 6 -0.000108634 -0.000029928 0.002377838 3 6 0.000563801 0.000045794 0.000262650 4 6 0.001736510 0.000000910 -0.002692499 5 6 0.001736513 -0.000000911 -0.002692502 6 6 0.000563804 -0.000045793 0.000262645 7 6 0.000141629 0.000748985 0.002653339 8 6 0.000141629 -0.000748981 0.002653338 9 1 0.000041275 0.000004033 0.000038325 10 1 0.000206784 0.000008593 -0.000434887 11 1 0.000206784 -0.000008593 -0.000434887 12 1 0.000041275 -0.000004033 0.000038325 13 1 0.000027780 -0.000053536 0.000415288 14 1 0.000027780 0.000053537 0.000415288 15 16 -0.002344100 -0.000000001 -0.001228579 16 1 0.000103164 0.000292370 0.000275083 17 1 0.000103164 -0.000292370 0.000275083 18 8 0.000002220 -0.000000002 -0.004327339 19 8 -0.003082748 -0.000000005 -0.000234345 ------------------------------------------------------------------- Cartesian Forces: Max 0.004327339 RMS 0.001216397 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 = 0.005223937 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 = 6.83583 # 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 0.684514 0.713177 -0.484430 2 6 0 0.684514 -0.713177 -0.484430 3 6 0 1.824551 -1.415037 -0.111742 4 6 0 2.949328 -0.697559 0.325559 5 6 0 2.949328 0.697559 0.325559 6 6 0 1.824551 1.415037 -0.111742 7 6 0 -0.681739 1.301296 -0.642819 8 6 0 -0.681739 -1.301296 -0.642818 9 1 0 1.832686 -2.503002 -0.111387 10 1 0 3.823778 -1.240834 0.682470 11 1 0 3.823777 1.240834 0.682469 12 1 0 1.832686 2.503002 -0.111388 13 1 0 -0.786546 2.291363 -0.167032 14 1 0 -0.786546 -2.291363 -0.167030 15 16 0 -1.638278 0.000000 0.138560 16 1 0 -0.960691 1.471703 -1.698162 17 1 0 -0.960691 -1.471705 -1.698161 18 8 0 -3.010458 0.000000 -0.303384 19 8 0 -1.374698 0.000001 1.560083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426354 0.000000 3 C 2.442923 1.389672 0.000000 4 C 2.788483 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 C 1.495867 2.439228 3.733898 4.256503 3.806166 8 C 2.439228 1.495867 2.564463 3.806166 4.256503 9 H 3.435297 2.158919 1.087995 2.167356 3.417806 10 H 3.877472 3.390435 2.158246 1.089585 2.156250 11 H 3.390435 3.877472 3.417796 2.156250 1.089585 12 H 2.158919 3.435297 3.918047 3.417806 2.167356 13 H 2.180695 3.360360 4.534125 4.809684 4.091407 14 H 3.360360 2.180695 2.754784 4.091407 4.809684 15 S 2.508406 2.508406 3.749156 4.644102 4.644102 16 H 2.180644 2.992248 4.313649 4.908094 4.470234 17 H 2.992248 2.180644 3.205856 4.470234 4.908095 18 O 3.767522 3.767522 5.041466 6.033342 6.033341 19 O 2.988144 2.988144 3.877180 4.550586 4.550586 6 7 8 9 10 6 C 0.000000 7 C 2.564462 0.000000 8 C 3.733898 2.602592 0.000000 9 H 3.918047 4.591016 2.837049 0.000000 10 H 3.417796 5.340271 4.696778 2.487513 0.000000 11 H 2.158246 4.696778 5.340271 4.314042 2.481668 12 H 1.087995 2.837049 4.591016 5.006003 4.314042 13 H 2.754784 1.103445 3.625543 5.463461 5.869681 14 H 4.534125 3.625543 1.103445 2.628358 4.804201 15 S 3.749156 1.794127 1.794127 4.286617 5.627571 16 H 3.205856 1.104808 2.980116 5.110684 5.993029 17 H 4.313650 2.980116 1.104808 3.374075 5.349004 18 O 5.041465 2.689149 2.689149 5.455083 7.015580 19 O 3.877179 2.650724 2.650724 4.398425 5.416089 11 12 13 14 15 11 H 0.000000 12 H 2.487513 0.000000 13 H 4.804201 2.628358 0.000000 14 H 5.869681 5.463461 4.582726 0.000000 15 S 5.627571 4.286617 2.463570 2.463570 0.000000 16 H 5.349004 3.374075 1.745431 4.066369 2.449201 17 H 5.993030 5.110684 4.066369 1.745431 2.449201 18 O 7.015579 5.455083 3.196048 3.196048 1.441594 19 O 5.416089 4.398424 2.929025 2.929025 1.445753 16 17 18 19 16 H 0.000000 17 H 2.943408 0.000000 18 O 2.883203 2.883203 0.000000 19 O 3.599093 3.599093 2.479561 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4123769 0.7457837 0.6696618 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8175544875 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.862588461235E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-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 0.000007489 0.000021233 0.002169235 2 6 0.000007488 -0.000021229 0.002169235 3 6 0.000626637 0.000051132 0.000203617 4 6 0.001700026 -0.000002222 -0.002577998 5 6 0.001700028 0.000002221 -0.002578000 6 6 0.000626640 -0.000051131 0.000203613 7 6 0.000193941 0.000564889 0.002416418 8 6 0.000193941 -0.000564885 0.002416417 9 1 0.000046663 0.000004540 0.000033799 10 1 0.000196292 0.000008092 -0.000413169 11 1 0.000196292 -0.000008092 -0.000413169 12 1 0.000046663 -0.000004540 0.000033798 13 1 0.000026675 -0.000046550 0.000358938 14 1 0.000026675 0.000046550 0.000358937 15 16 -0.002265558 -0.000000001 -0.000827772 16 1 0.000095436 0.000235233 0.000243151 17 1 0.000095436 -0.000235233 0.000243151 18 8 0.000055274 -0.000000002 -0.004078447 19 8 -0.003576039 -0.000000004 0.000038245 ------------------------------------------------------------------- Cartesian Forces: Max 0.004078447 RMS 0.001169268 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 = 0.004583258 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 = 7.07997 # 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 0.713193 -0.475415 2 6 0 0.684643 -0.713193 -0.475415 3 6 0 1.827298 -1.414926 -0.111019 4 6 0 2.956650 -0.697503 0.314628 5 6 0 2.956649 0.697503 0.314627 6 6 0 1.827298 1.414926 -0.111020 7 6 0 -0.680774 1.303390 -0.632686 8 6 0 -0.680774 -1.303390 -0.632685 9 1 0 1.835160 -2.502907 -0.109819 10 1 0 3.834821 -1.240860 0.662130 11 1 0 3.834821 1.240861 0.662130 12 1 0 1.835160 2.502907 -0.109820 13 1 0 -0.785190 2.290007 -0.149152 14 1 0 -0.785190 -2.290007 -0.149151 15 16 0 -1.641863 0.000000 0.137475 16 1 0 -0.956207 1.482940 -1.687435 17 1 0 -0.956207 -1.482942 -1.687434 18 8 0 -3.010272 0.000000 -0.316358 19 8 0 -1.386906 0.000001 1.560572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426387 0.000000 3 C 2.442813 1.389559 0.000000 4 C 2.788592 2.405499 1.404032 0.000000 5 C 2.405499 2.788592 2.432893 1.395006 0.000000 6 C 1.389559 2.442813 2.829852 2.432893 1.404032 7 C 1.495804 2.440432 3.735211 4.258148 3.807276 8 C 2.440432 1.495804 2.564176 3.807276 4.258148 9 H 3.435207 2.158802 1.088010 2.167343 3.417677 10 H 3.877622 3.390584 2.158288 1.089578 2.156199 11 H 3.390584 3.877622 3.417764 2.156199 1.089578 12 H 2.158802 3.435207 3.917841 3.417677 2.167343 13 H 2.180184 3.359475 4.533551 4.810579 4.092985 14 H 3.359475 2.180184 2.755415 4.092985 4.810579 15 S 2.509365 2.509365 3.754843 4.654483 4.654483 16 H 2.180342 2.997397 4.316320 4.906428 4.464932 17 H 2.997397 2.180342 3.199627 4.464932 4.906428 18 O 3.766476 3.766476 5.044429 6.040596 6.040596 19 O 2.990853 2.990854 3.889388 4.572238 4.572238 6 7 8 9 10 6 C 0.000000 7 C 2.564176 0.000000 8 C 3.735211 2.606780 0.000000 9 H 3.917841 4.592517 2.835869 0.000000 10 H 3.417764 5.342318 4.697984 2.487430 0.000000 11 H 2.158288 4.697984 5.342317 4.313971 2.481721 12 H 1.088010 2.835869 4.592517 5.005814 4.313971 13 H 2.755415 1.103685 3.627287 5.462583 5.871091 14 H 4.533550 3.627287 1.103685 2.629279 4.806598 15 S 3.754843 1.793227 1.793227 4.291315 5.639953 16 H 3.199627 1.104807 2.991989 5.115426 5.991118 17 H 4.316320 2.991989 1.104807 3.364659 5.341630 18 O 5.044429 2.688019 2.688019 5.457601 7.025131 19 O 3.889388 2.647230 2.647230 4.408680 5.441816 11 12 13 14 15 11 H 0.000000 12 H 2.487430 0.000000 13 H 4.806598 2.629279 0.000000 14 H 5.871091 5.462583 4.580015 0.000000 15 S 5.639952 4.291315 2.461743 2.461743 0.000000 16 H 5.341630 3.364659 1.745542 4.078075 2.449394 17 H 5.991118 5.115426 4.078076 1.745542 2.449394 18 O 7.025131 5.457601 3.197355 3.197355 1.441703 19 O 5.441816 4.408680 2.920505 2.920505 1.445756 16 17 18 19 16 H 0.000000 17 H 2.965882 0.000000 18 O 2.880650 2.880650 0.000000 19 O 3.596410 3.596410 2.481569 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4182295 0.7439952 0.6674620 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7329909173 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.868651431319E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-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 0.000088278 0.000014496 0.002004214 2 6 0.000088277 -0.000014494 0.002004214 3 6 0.000665957 0.000052788 0.000144784 4 6 0.001646501 -0.000004485 -0.002472001 5 6 0.001646502 0.000004484 -0.002472003 6 6 0.000665959 -0.000052787 0.000144780 7 6 0.000229476 0.000436357 0.002245081 8 6 0.000229475 -0.000436354 0.002245079 9 1 0.000050678 0.000004684 0.000027302 10 1 0.000185853 0.000007556 -0.000392864 11 1 0.000185853 -0.000007556 -0.000392865 12 1 0.000050678 -0.000004684 0.000027301 13 1 0.000026336 -0.000041426 0.000319031 14 1 0.000026336 0.000041426 0.000319030 15 16 -0.002175711 -0.000000001 -0.000532666 16 1 0.000088703 0.000195162 0.000220276 17 1 0.000088703 -0.000195162 0.000220276 18 8 0.000116373 -0.000000002 -0.003880754 19 8 -0.003904228 -0.000000004 0.000221784 ------------------------------------------------------------------- Cartesian Forces: Max 0.003904228 RMS 0.001134468 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 = 0.004116744 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 = 7.32418 # 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 0.713188 -0.466730 2 6 0 0.685077 -0.713188 -0.466730 3 6 0 1.830285 -1.414804 -0.110521 4 6 0 2.963980 -0.697457 0.303743 5 6 0 2.963980 0.697457 0.303743 6 6 0 1.830285 1.414804 -0.110522 7 6 0 -0.679647 1.305098 -0.622843 8 6 0 -0.679647 -1.305098 -0.622842 9 1 0 1.837908 -2.502800 -0.108554 10 1 0 3.845680 -1.240896 0.642040 11 1 0 3.845679 1.240896 0.642039 12 1 0 1.837908 2.502800 -0.108555 13 1 0 -0.783779 2.288609 -0.132500 14 1 0 -0.783778 -2.288609 -0.132498 15 16 0 -1.645425 0.000000 0.136767 16 1 0 -0.951824 1.492779 -1.677063 17 1 0 -0.951824 -1.492780 -1.677062 18 8 0 -3.009875 0.000000 -0.329221 19 8 0 -1.400451 0.000001 1.561602 --------------------------------------------------------------------- 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 2.405675 1.404090 0.000000 5 C 2.405675 2.788718 2.432802 1.394913 0.000000 6 C 1.389478 2.442691 2.829609 2.432802 1.404090 7 C 1.495727 2.441377 3.736322 4.259672 3.808386 8 C 2.441377 1.495727 2.564033 3.808386 4.259672 9 H 3.435096 2.158707 1.088024 2.167323 3.417553 10 H 3.877786 3.390760 2.158335 1.089571 2.156166 11 H 3.390760 3.877786 3.417734 2.156166 1.089571 12 H 2.158707 3.435096 3.917612 3.417553 2.167323 13 H 2.179724 3.358576 4.533110 4.811714 4.094846 14 H 3.358576 2.179724 2.756328 4.094846 4.811714 15 S 2.510794 2.510794 3.760769 4.664862 4.664862 16 H 2.179934 3.001773 4.318358 4.904512 4.459781 17 H 3.001773 2.179934 3.193784 4.459781 4.904512 18 O 3.765662 3.765662 5.047439 6.047646 6.047646 19 O 2.995362 2.995362 3.903245 4.595314 4.595313 6 7 8 9 10 6 C 0.000000 7 C 2.564033 0.000000 8 C 3.736322 2.610196 0.000000 9 H 3.917612 4.593763 2.834971 0.000000 10 H 3.417734 5.344211 4.699216 2.487356 0.000000 11 H 2.158335 4.699216 5.344211 4.313907 2.481792 12 H 1.088024 2.834971 4.593763 5.005599 4.313907 13 H 2.756328 1.103891 3.628500 5.461814 5.872751 14 H 4.533109 3.628500 1.103891 2.630531 4.809313 15 S 3.760768 1.792489 1.792489 4.296254 5.652199 16 H 3.193784 1.104845 3.002262 5.119323 5.988927 17 H 4.318359 3.002262 1.104845 3.356033 5.334577 18 O 5.047439 2.686905 2.686905 5.460192 7.034329 19 O 3.903245 2.644738 2.644738 4.420452 5.468757 11 12 13 14 15 11 H 0.000000 12 H 2.487356 0.000000 13 H 4.809313 2.630531 0.000000 14 H 5.872750 5.461814 4.577218 0.000000 15 S 5.652199 4.296254 2.460218 2.460218 0.000000 16 H 5.334577 3.356034 1.745641 4.088131 2.449378 17 H 5.988927 5.119324 4.088131 1.745641 2.449378 18 O 7.034329 5.460192 3.198740 3.198740 1.441828 19 O 5.468756 4.420451 2.913416 2.913416 1.445741 16 17 18 19 16 H 0.000000 17 H 2.985559 0.000000 18 O 2.877610 2.877610 0.000000 19 O 3.594246 3.594246 2.483034 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4236464 0.7420551 0.6652414 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6371527874 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.874496790312E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-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=7.97D-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 0.000143367 0.000009360 0.001870352 2 6 0.000143366 -0.000009358 0.001870352 3 6 0.000687045 0.000052799 0.000090813 4 6 0.001583456 -0.000006149 -0.002374389 5 6 0.001583458 0.000006148 -0.002374391 6 6 0.000687047 -0.000052798 0.000090810 7 6 0.000252418 0.000348354 0.002121130 8 6 0.000252418 -0.000348352 0.002121128 9 1 0.000053336 0.000004654 0.000020430 10 1 0.000175672 0.000007032 -0.000374185 11 1 0.000175672 -0.000007032 -0.000374185 12 1 0.000053337 -0.000004654 0.000020429 13 1 0.000026506 -0.000038048 0.000291090 14 1 0.000026506 0.000038048 0.000291089 15 16 -0.002083098 -0.000000001 -0.000317432 16 1 0.000082774 0.000167585 0.000204427 17 1 0.000082774 -0.000167585 0.000204427 18 8 0.000179796 -0.000000001 -0.003720979 19 8 -0.004105851 -0.000000003 0.000339084 ------------------------------------------------------------------- Cartesian Forces: Max 0.004105851 RMS 0.001105245 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 = 0.003814658 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 7.56843 # 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 0.713166 -0.458329 2 6 0 0.685735 -0.713166 -0.458329 3 6 0 1.833438 -1.414676 -0.110240 4 6 0 2.971240 -0.697419 0.292940 5 6 0 2.971240 0.697420 0.292940 6 6 0 1.833437 1.414676 -0.110240 7 6 0 -0.678401 1.306535 -0.613184 8 6 0 -0.678401 -1.306535 -0.613184 9 1 0 1.840863 -2.502684 -0.107617 10 1 0 3.856280 -1.240937 0.622249 11 1 0 3.856279 1.240937 0.622248 12 1 0 1.840863 2.502684 -0.107618 13 1 0 -0.782300 2.287172 -0.116670 14 1 0 -0.782300 -2.287172 -0.116668 15 16 0 -1.648939 0.000000 0.136350 16 1 0 -0.947561 1.501650 -1.666901 17 1 0 -0.947561 -1.501651 -1.666900 18 8 0 -3.009250 0.000000 -0.341998 19 8 0 -1.414965 0.000001 1.563003 --------------------------------------------------------------------- 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 2.788851 2.405865 1.404139 0.000000 5 C 2.405865 2.788851 2.432714 1.394839 0.000000 6 C 1.389426 2.442560 2.829353 2.432714 1.404139 7 C 1.495638 2.442138 3.737282 4.261077 3.809457 8 C 2.442138 1.495638 2.563977 3.809457 4.261077 9 H 3.434969 2.158633 1.088037 2.167298 3.417435 10 H 3.877953 3.390951 2.158383 1.089564 2.156146 11 H 3.390951 3.877953 3.417706 2.156146 1.089564 12 H 2.158633 3.434969 3.917369 3.417435 2.167298 13 H 2.179301 3.357661 4.532748 4.812965 4.096847 14 H 3.357660 2.179301 2.757421 4.096847 4.812965 15 S 2.512558 2.512558 3.766837 4.675144 4.675144 16 H 2.179451 3.005613 4.319966 4.902437 4.454747 17 H 3.005614 2.179451 3.188214 4.454747 4.902437 18 O 3.764977 3.764977 5.050410 6.054404 6.054404 19 O 3.001220 3.001220 3.918312 4.619334 4.619334 6 7 8 9 10 6 C 0.000000 7 C 2.563977 0.000000 8 C 3.737282 2.613070 0.000000 9 H 3.917369 4.594828 2.834266 0.000000 10 H 3.417706 5.345955 4.700417 2.487291 0.000000 11 H 2.158383 4.700417 5.345955 4.313851 2.481874 12 H 1.088037 2.834266 4.594828 5.005369 4.313851 13 H 2.757421 1.104070 3.629332 5.461116 5.874519 14 H 4.532748 3.629332 1.104070 2.632017 4.812175 15 S 3.766837 1.791864 1.791864 4.301357 5.664226 16 H 3.188214 1.104914 3.011423 5.122633 5.986558 17 H 4.319966 3.011423 1.104914 3.347946 5.327763 18 O 5.050410 2.685783 2.685783 5.462780 7.043095 19 O 3.918312 2.642981 2.642981 4.433376 5.496450 11 12 13 14 15 11 H 0.000000 12 H 2.487291 0.000000 13 H 4.812175 2.632017 0.000000 14 H 5.874519 5.461116 4.574344 0.000000 15 S 5.664226 4.301357 2.458910 2.458910 0.000000 16 H 5.327763 3.347946 1.745730 4.097036 2.449203 17 H 5.986558 5.122633 4.097036 1.745730 2.449203 18 O 7.043095 5.462780 3.200193 3.200193 1.441965 19 O 5.496449 4.433375 2.907356 2.907356 1.445712 16 17 18 19 16 H 0.000000 17 H 3.003301 0.000000 18 O 2.874175 2.874175 0.000000 19 O 3.592449 3.592450 2.484104 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4286881 0.7400246 0.6630257 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5339893386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880159343243E-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=3.74D-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 0.000180169 0.000005503 0.001758928 2 6 0.000180169 -0.000005501 0.001758928 3 6 0.000694465 0.000052162 0.000043663 4 6 0.001515722 -0.000007376 -0.002284528 5 6 0.001515724 0.000007376 -0.002284530 6 6 0.000694467 -0.000052161 0.000043660 7 6 0.000266267 0.000288793 0.002030005 8 6 0.000266267 -0.000288790 0.002030003 9 1 0.000054819 0.000004552 0.000014000 10 1 0.000165825 0.000006557 -0.000357129 11 1 0.000165825 -0.000006557 -0.000357130 12 1 0.000054819 -0.000004552 0.000014000 13 1 0.000026945 -0.000036004 0.000271555 14 1 0.000026945 0.000036004 0.000271555 15 16 -0.001991317 -0.000000001 -0.000161339 16 1 0.000077490 0.000148830 0.000193594 17 1 0.000077490 -0.000148830 0.000193594 18 8 0.000242537 -0.000000001 -0.003587517 19 8 -0.004214627 -0.000000003 0.000408689 ------------------------------------------------------------------- Cartesian Forces: Max 0.004214627 RMS 0.001078172 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 = 0.003630778 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 = 7.81270 # 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 0.686555 0.713130 -0.450167 2 6 0 0.686555 -0.713130 -0.450167 3 6 0 1.836700 -1.414544 -0.110155 4 6 0 2.978387 -0.697389 0.282225 5 6 0 2.978387 0.697390 0.282225 6 6 0 1.836700 1.414544 -0.110156 7 6 0 -0.677069 1.307787 -0.603622 8 6 0 -0.677069 -1.307787 -0.603621 9 1 0 1.843969 -2.502564 -0.106996 10 1 0 3.866590 -1.240981 0.602758 11 1 0 3.866589 1.240981 0.602758 12 1 0 1.843968 2.502564 -0.106997 13 1 0 -0.780747 2.285692 -0.101345 14 1 0 -0.780746 -2.285692 -0.101343 15 16 0 -1.652394 0.000000 0.136153 16 1 0 -0.943427 1.509888 -1.656828 17 1 0 -0.943427 -1.509889 -1.656827 18 8 0 -3.008390 0.000000 -0.354714 19 8 0 -1.430175 0.000001 1.564646 --------------------------------------------------------------------- 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 2.788988 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 C 1.495539 2.442770 3.738132 4.262372 3.810469 8 C 2.442770 1.495539 2.563970 3.810469 4.262372 9 H 3.434830 2.158575 1.088049 2.167269 3.417324 10 H 3.878120 3.391149 2.158430 1.089558 2.156137 11 H 3.391149 3.878120 3.417676 2.156137 1.089558 12 H 2.158575 3.434830 3.917116 3.417324 2.167269 13 H 2.178900 3.356722 4.532422 4.814248 4.098892 14 H 3.356722 2.178900 2.758623 4.098892 4.814248 15 S 2.514559 2.514559 3.772980 4.685277 4.685277 16 H 2.178921 3.009100 4.321297 4.900268 4.449799 17 H 3.009100 2.178921 3.182828 4.449799 4.900268 18 O 3.764344 3.764344 5.053281 6.060821 6.060821 19 O 3.008085 3.008085 3.934256 4.643962 4.643962 6 7 8 9 10 6 C 0.000000 7 C 2.563970 0.000000 8 C 3.738132 2.615574 0.000000 9 H 3.917116 4.595764 2.833683 0.000000 10 H 3.417676 5.347561 4.701558 2.487235 0.000000 11 H 2.158430 4.701558 5.347560 4.313801 2.481962 12 H 1.088049 2.833683 4.595763 5.005128 4.313801 13 H 2.758623 1.104233 3.629893 5.460454 5.876301 14 H 4.532422 3.629893 1.104233 2.633666 4.815071 15 S 3.772980 1.791321 1.791321 4.306564 5.675996 16 H 3.182828 1.105004 3.019848 5.125556 5.984085 17 H 4.321297 3.019848 1.105004 3.340203 5.321118 18 O 5.053281 2.684645 2.684645 5.465307 7.051392 19 O 3.934256 2.641753 2.641753 4.447160 5.524580 11 12 13 14 15 11 H 0.000000 12 H 2.487235 0.000000 13 H 4.815071 2.633665 0.000000 14 H 5.876301 5.460454 4.571384 0.000000 15 S 5.675996 4.306564 2.457755 2.457755 0.000000 16 H 5.321118 3.340203 1.745813 4.105171 2.448913 17 H 5.984085 5.125557 4.105171 1.745813 2.448913 18 O 7.051392 5.465307 3.201715 3.201715 1.442109 19 O 5.524579 4.447160 2.902011 2.902011 1.445674 16 17 18 19 16 H 0.000000 17 H 3.019777 0.000000 18 O 2.870424 2.870424 0.000000 19 O 3.590902 3.590902 2.484896 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4334109 0.7379471 0.6608306 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4263475606 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.885657791795E-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=3.75D-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 0.000204127 0.000002634 0.001663933 2 6 0.000204126 -0.000002632 0.001663933 3 6 0.000691931 0.000051303 0.000003754 4 6 0.001446260 -0.000008339 -0.002201522 5 6 0.001446262 0.000008338 -0.002201524 6 6 0.000691932 -0.000051302 0.000003751 7 6 0.000273640 0.000248753 0.001960899 8 6 0.000273640 -0.000248751 0.001960898 9 1 0.000055349 0.000004438 0.000008349 10 1 0.000156365 0.000006143 -0.000341596 11 1 0.000156365 -0.000006143 -0.000341596 12 1 0.000055349 -0.000004438 0.000008348 13 1 0.000027495 -0.000034908 0.000257751 14 1 0.000027495 0.000034908 0.000257750 15 16 -0.001901871 -0.000000001 -0.000048567 16 1 0.000072723 0.000136116 0.000186179 17 1 0.000072723 -0.000136116 0.000186178 18 8 0.000303104 -0.000000001 -0.003471500 19 8 -0.004257016 -0.000000003 0.000444583 ------------------------------------------------------------------- Cartesian Forces: Max 0.004257016 RMS 0.001051725 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 = 0.003529151 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 = 8.05699 # 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 0.687495 0.713083 -0.442205 2 6 0 0.687495 -0.713083 -0.442204 3 6 0 1.840030 -1.414409 -0.110245 4 6 0 2.985396 -0.697366 0.271594 5 6 0 2.985396 0.697366 0.271594 6 6 0 1.840030 1.414409 -0.110246 7 6 0 -0.675675 1.308917 -0.594091 8 6 0 -0.675675 -1.308917 -0.594090 9 1 0 1.847177 -2.502440 -0.106661 10 1 0 3.876599 -1.241027 0.583544 11 1 0 3.876599 1.241027 0.583544 12 1 0 1.847176 2.502440 -0.106661 13 1 0 -0.779116 2.284162 -0.086291 14 1 0 -0.779116 -2.284162 -0.086289 15 16 0 -1.655783 0.000000 0.136123 16 1 0 -0.939421 1.517738 -1.646752 17 1 0 -0.939421 -1.517739 -1.646751 18 8 0 -3.007292 0.000000 -0.367394 19 8 0 -1.445888 0.000001 1.566435 --------------------------------------------------------------------- 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 2.789126 2.406264 1.404214 0.000000 5 C 2.406264 2.789126 2.432541 1.394732 0.000000 6 C 1.389386 2.442285 2.828818 2.432541 1.404214 7 C 1.495433 2.443314 3.738902 4.263570 3.811410 8 C 2.443314 1.495433 2.563983 3.811410 4.263570 9 H 3.434682 2.158530 1.088061 2.167237 3.417218 10 H 3.878285 3.391353 2.158476 1.089552 2.156136 11 H 3.391353 3.878285 3.417645 2.156136 1.089552 12 H 2.158530 3.434682 3.916857 3.417218 2.167237 13 H 2.178511 3.355756 4.532100 4.815511 4.100922 14 H 3.355756 2.178511 2.759886 4.100922 4.815511 15 S 2.516724 2.516724 3.779148 4.695233 4.695233 16 H 2.178362 3.012366 4.322463 4.898054 4.444913 17 H 3.012367 2.178362 3.177559 4.444913 4.898054 18 O 3.763713 3.763713 5.056008 6.066873 6.066873 19 O 3.015699 3.015699 3.950832 4.668963 4.668963 6 7 8 9 10 6 C 0.000000 7 C 2.563983 0.000000 8 C 3.738901 2.617834 0.000000 9 H 3.916857 4.596609 2.833173 0.000000 10 H 3.417645 5.349041 4.702620 2.487188 0.000000 11 H 2.158476 4.702620 5.349041 4.313756 2.482054 12 H 1.088061 2.833172 4.596609 5.004880 4.313756 13 H 2.759886 1.104384 3.630258 5.459797 5.878037 14 H 4.532100 3.630258 1.104384 2.635427 4.817935 15 S 3.779148 1.790834 1.790834 4.311830 5.687494 16 H 3.177559 1.105108 3.027811 5.128240 5.981560 17 H 4.322464 3.027811 1.105108 3.332663 5.314588 18 O 5.056008 2.683485 2.683485 5.467729 7.059207 19 O 3.950832 2.640902 2.640902 4.461585 5.552936 11 12 13 14 15 11 H 0.000000 12 H 2.487188 0.000000 13 H 4.817935 2.635427 0.000000 14 H 5.878037 5.459797 4.568323 0.000000 15 S 5.687494 4.311830 2.456706 2.456706 0.000000 16 H 5.314588 3.332664 1.745893 4.112807 2.448540 17 H 5.981560 5.128240 4.112807 1.745893 2.448540 18 O 7.059207 5.467729 3.203308 3.203308 1.442258 19 O 5.552936 4.461584 2.897150 2.897150 1.445630 16 17 18 19 16 H 0.000000 17 H 3.035477 0.000000 18 O 2.866422 2.866422 0.000000 19 O 3.589514 3.589514 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): 2.4378617 0.7358520 0.6586659 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3162358109 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.891002531284E-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 0.000219093 0.000000530 0.001581215 2 6 0.000219092 -0.000000528 0.001581215 3 6 0.000682251 0.000050385 -0.000029324 4 6 0.001376930 -0.000009096 -0.002124439 5 6 0.001376931 0.000009095 -0.002124441 6 6 0.000682252 -0.000050384 -0.000029327 7 6 0.000276481 0.000221828 0.001906135 8 6 0.000276481 -0.000221826 0.001906134 9 1 0.000055142 0.000004326 0.000003573 10 1 0.000147310 0.000005794 -0.000327406 11 1 0.000147310 -0.000005794 -0.000327407 12 1 0.000055142 -0.000004325 0.000003573 13 1 0.000028039 -0.000034456 0.000247753 14 1 0.000028039 0.000034457 0.000247752 15 16 -0.001815282 -0.000000001 0.000032719 16 1 0.000068403 0.000127463 0.000181015 17 1 0.000068403 -0.000127462 0.000181015 18 8 0.000360622 -0.000000001 -0.003366709 19 8 -0.004252641 -0.000000003 0.000456955 ------------------------------------------------------------------- Cartesian Forces: Max 0.004252641 RMS 0.001025326 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 = 0.003483990 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 = 8.30129 # 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 0.688520 0.713027 -0.434409 2 6 0 0.688520 -0.713027 -0.434409 3 6 0 1.843397 -1.414271 -0.110487 4 6 0 2.992255 -0.697347 0.261038 5 6 0 2.992255 0.697348 0.261037 6 6 0 1.843397 1.414271 -0.110488 7 6 0 -0.674236 1.309969 -0.584544 8 6 0 -0.674236 -1.309970 -0.584543 9 1 0 1.850451 -2.502313 -0.106577 10 1 0 3.886312 -1.241074 0.564576 11 1 0 3.886311 1.241075 0.564575 12 1 0 1.850450 2.502313 -0.106578 13 1 0 -0.777411 2.282574 -0.071344 14 1 0 -0.777410 -2.282574 -0.071343 15 16 0 -1.659105 0.000000 0.136221 16 1 0 -0.935538 1.525371 -1.636609 17 1 0 -0.935538 -1.525372 -1.636608 18 8 0 -3.005956 0.000000 -0.380054 19 8 0 -1.461965 0.000001 1.568299 --------------------------------------------------------------------- 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 2.789264 2.406467 1.404238 0.000000 5 C 2.406467 2.789264 2.432455 1.394695 0.000000 6 C 1.389392 2.442143 2.828543 2.432455 1.404238 7 C 1.495321 2.443800 3.739612 4.264679 3.812279 8 C 2.443800 1.495321 2.563998 3.812279 4.264679 9 H 3.434526 2.158495 1.088072 2.167201 3.417117 10 H 3.878447 3.391559 2.158520 1.089546 2.156143 11 H 3.391559 3.878447 3.417612 2.156143 1.089546 12 H 2.158495 3.434526 3.916593 3.417117 2.167201 13 H 2.178129 3.354757 4.531758 4.816719 4.102901 14 H 3.354757 2.178129 2.761180 4.102901 4.816719 15 S 2.519002 2.519002 3.785307 4.705000 4.705000 16 H 2.177786 3.015506 4.323544 4.895825 4.440073 17 H 3.015506 2.177786 3.172360 4.440073 4.895825 18 O 3.763046 3.763046 5.058562 6.072547 6.072547 19 O 3.023877 3.023877 3.967859 4.694177 4.694177 6 7 8 9 10 6 C 0.000000 7 C 2.563998 0.000000 8 C 3.739612 2.619939 0.000000 9 H 3.916593 4.597390 2.832698 0.000000 10 H 3.417612 5.350411 4.703596 2.487147 0.000000 11 H 2.158520 4.703596 5.350411 4.313714 2.482148 12 H 1.088072 2.832698 4.597390 5.004627 4.313714 13 H 2.761180 1.104527 3.630480 5.459125 5.879693 14 H 4.531758 3.630480 1.104527 2.637268 4.820728 15 S 3.785307 1.790388 1.790388 4.317118 5.698719 16 H 3.172361 1.105223 3.035503 5.130787 5.979019 17 H 4.323544 3.035503 1.105223 3.325229 5.308133 18 O 5.058562 2.682304 2.682304 5.470013 7.066537 19 O 3.967859 2.640316 2.640316 4.476481 5.581379 11 12 13 14 15 11 H 0.000000 12 H 2.487147 0.000000 13 H 4.820728 2.637267 0.000000 14 H 5.879693 5.459125 4.565148 0.000000 15 S 5.698719 4.317118 2.455731 2.455731 0.000000 16 H 5.308133 3.325229 1.745971 4.120135 2.448108 17 H 5.979019 5.130788 4.120135 1.745971 2.448108 18 O 7.066537 5.470013 3.204975 3.204974 1.442410 19 O 5.581378 4.476480 2.892609 2.892609 1.445584 16 17 18 19 16 H 0.000000 17 H 3.050744 0.000000 18 O 2.862223 2.862223 0.000000 19 O 3.588219 3.588219 2.485958 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4420782 0.7337595 0.6565375 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2050568560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.896199778255E-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 0.000227781 -0.000000980 0.001507865 2 6 0.000227781 0.000000982 0.001507865 3 6 0.000667545 0.000049460 -0.000056315 4 6 0.001308844 -0.000009691 -0.002052389 5 6 0.001308845 0.000009690 -0.002052391 6 6 0.000667547 -0.000049460 -0.000056318 7 6 0.000276164 0.000203580 0.001860434 8 6 0.000276164 -0.000203578 0.001860432 9 1 0.000054383 0.000004221 -0.000000362 10 1 0.000138669 0.000005504 -0.000314379 11 1 0.000138669 -0.000005504 -0.000314380 12 1 0.000054383 -0.000004221 -0.000000363 13 1 0.000028509 -0.000034437 0.000240211 14 1 0.000028509 0.000034437 0.000240210 15 16 -0.001731742 -0.000000001 0.000091148 16 1 0.000064476 0.000121472 0.000177296 17 1 0.000064476 -0.000121472 0.000177296 18 8 0.000414645 -0.000000001 -0.003268942 19 8 -0.004215645 -0.000000002 0.000453083 ------------------------------------------------------------------- Cartesian Forces: Max 0.004215645 RMS 0.000998830 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 = 0.003479540 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 = 8.54559 # 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 0.689608 0.712964 -0.426754 2 6 0 0.689609 -0.712965 -0.426754 3 6 0 1.846777 -1.414132 -0.110860 4 6 0 2.998957 -0.697333 0.250544 5 6 0 2.998957 0.697334 0.250544 6 6 0 1.846777 1.414132 -0.110861 7 6 0 -0.672764 1.310974 -0.574951 8 6 0 -0.672764 -1.310974 -0.574950 9 1 0 1.853761 -2.502185 -0.106709 10 1 0 3.895733 -1.241121 0.545819 11 1 0 3.895733 1.241122 0.545818 12 1 0 1.853761 2.502185 -0.106710 13 1 0 -0.775632 2.280922 -0.056393 14 1 0 -0.775632 -2.280923 -0.056391 15 16 0 -1.662360 0.000000 0.136416 16 1 0 -0.931771 1.532907 -1.626354 17 1 0 -0.931771 -1.532908 -1.626353 18 8 0 -3.004382 0.000000 -0.392703 19 8 0 -1.478306 0.000001 1.570187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425929 0.000000 3 C 2.442001 1.389411 0.000000 4 C 2.789402 2.406671 1.404255 0.000000 5 C 2.406671 2.789402 2.432369 1.394667 0.000000 6 C 1.389411 2.442001 2.828264 2.432369 1.404255 7 C 1.495205 2.444248 3.740277 4.265710 3.813074 8 C 2.444248 1.495205 2.564002 3.813074 4.265710 9 H 3.434365 2.158469 1.088083 2.167162 3.417019 10 H 3.878606 3.391767 2.158561 1.089541 2.156155 11 H 3.391767 3.878606 3.417576 2.156155 1.089541 12 H 2.158469 3.434365 3.916325 3.417019 2.167162 13 H 2.177749 3.353723 4.531382 4.817857 4.104813 14 H 3.353723 2.177749 2.762484 4.104812 4.817856 15 S 2.521355 2.521355 3.791432 4.714570 4.714570 16 H 2.177204 3.018584 4.324591 4.893602 4.435262 17 H 3.018584 2.177204 3.167200 4.435262 4.893602 18 O 3.762319 3.762319 5.060923 6.077838 6.077838 19 O 3.032481 3.032481 3.985206 4.719493 4.719493 6 7 8 9 10 6 C 0.000000 7 C 2.564002 0.000000 8 C 3.740277 2.621948 0.000000 9 H 3.916325 4.598126 2.832236 0.000000 10 H 3.417576 5.351681 4.704484 2.487112 0.000000 11 H 2.158561 4.704484 5.351681 4.313674 2.482243 12 H 1.088083 2.832236 4.598126 5.004369 4.313674 13 H 2.762484 1.104665 3.630593 5.458421 5.881251 14 H 4.531382 3.630593 1.104665 2.639166 4.823432 15 S 3.791432 1.789971 1.789971 4.322400 5.709676 16 H 3.167200 1.105345 3.043057 5.133271 5.976485 17 H 4.324591 3.043057 1.105345 3.317831 5.301723 18 O 5.060923 2.681102 2.681102 5.472136 7.073386 19 O 3.985206 2.639917 2.639917 4.491724 5.609814 11 12 13 14 15 11 H 0.000000 12 H 2.487112 0.000000 13 H 4.823432 2.639166 0.000000 14 H 5.881251 5.458420 4.561845 0.000000 15 S 5.709675 4.322400 2.454805 2.454805 0.000000 16 H 5.301723 3.317831 1.746048 4.127282 2.447635 17 H 5.976485 5.133271 4.127282 1.746048 2.447635 18 O 7.073386 5.472136 3.206718 3.206718 1.442564 19 O 5.609814 4.491723 2.888272 2.888272 1.445536 16 17 18 19 16 H 0.000000 17 H 3.065815 0.000000 18 O 2.857868 2.857868 0.000000 19 O 3.586973 3.586973 2.486331 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4460899 0.7316831 0.6544488 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0937861455 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.chk" B after Tr= 0.000394 0.000000 0.000155 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.901253661302E-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 0.000232080 -0.000002048 0.001441798 2 6 0.000232080 0.000002050 0.001441799 3 6 0.000649408 0.000048545 -0.000078059 4 6 0.001242637 -0.000010176 -0.001984586 5 6 0.001242637 0.000010175 -0.001984587 6 6 0.000649410 -0.000048544 -0.000078061 7 6 0.000273649 0.000190975 0.001820249 8 6 0.000273649 -0.000190973 0.001820247 9 1 0.000053220 0.000004125 -0.000003546 10 1 0.000130436 0.000005263 -0.000302341 11 1 0.000130436 -0.000005263 -0.000302341 12 1 0.000053221 -0.000004125 -0.000003546 13 1 0.000028871 -0.000034705 0.000234202 14 1 0.000028871 0.000034705 0.000234202 15 16 -0.001651306 -0.000000001 0.000132975 16 1 0.000060896 0.000117186 0.000174475 17 1 0.000060896 -0.000117186 0.000174475 18 8 0.000464965 -0.000000001 -0.003175465 19 8 -0.004156058 -0.000000002 0.000438107 ------------------------------------------------------------------- Cartesian Forces: Max 0.004156058 RMS 0.000972263 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 = 0.003506285 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.78989 # 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 0.690743 0.712896 -0.419217 2 6 0 0.690743 -0.712896 -0.419216 3 6 0 1.850153 -1.413992 -0.111347 4 6 0 3.005501 -0.697323 0.240104 5 6 0 3.005501 0.697324 0.240104 6 6 0 1.850152 1.413992 -0.111347 7 6 0 -0.671268 1.311951 -0.565291 8 6 0 -0.671268 -1.311952 -0.565290 9 1 0 1.857086 -2.502054 -0.107027 10 1 0 3.904875 -1.241169 0.527243 11 1 0 3.904875 1.241169 0.527243 12 1 0 1.857086 2.502054 -0.107028 13 1 0 -0.773786 2.279201 -0.041363 14 1 0 -0.773786 -2.279201 -0.041361 15 16 0 -1.665547 0.000000 0.136685 16 1 0 -0.928112 1.540424 -1.615956 17 1 0 -0.928112 -1.540425 -1.615955 18 8 0 -3.002572 0.000000 -0.405347 19 8 0 -1.494842 0.000001 1.572059 --------------------------------------------------------------------- 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 2.406875 2.789539 2.432283 1.394647 0.000000 6 C 1.389442 2.441857 2.827983 2.432283 1.404265 7 C 1.495085 2.444672 3.740908 4.266670 3.813798 8 C 2.444672 1.495085 2.563989 3.813798 4.266670 9 H 3.434199 2.158449 1.088093 2.167120 3.416925 10 H 3.878762 3.391976 2.158599 1.089537 2.156172 11 H 3.391976 3.878762 3.417537 2.156172 1.089537 12 H 2.158449 3.434199 3.916054 3.416925 2.167120 13 H 2.177368 3.352651 4.530963 4.818914 4.106649 14 H 3.352651 2.177368 2.763791 4.106649 4.818914 15 S 2.523758 2.523758 3.797504 4.723944 4.723944 16 H 2.176621 3.021644 4.325642 4.891399 4.430472 17 H 3.021644 2.176621 3.162054 4.430472 4.891399 18 O 3.761515 3.761515 5.063077 6.082747 6.082747 19 O 3.041411 3.041411 4.002776 4.744834 4.744834 6 7 8 9 10 6 C 0.000000 7 C 2.563989 0.000000 8 C 3.740908 2.623903 0.000000 9 H 3.916054 4.598828 2.831770 0.000000 10 H 3.417537 5.352863 4.705287 2.487080 0.000000 11 H 2.158599 4.705287 5.352863 4.313636 2.482338 12 H 1.088093 2.831770 4.598828 5.004109 4.313636 13 H 2.763791 1.104800 3.630618 5.457674 5.882702 14 H 4.530963 3.630618 1.104800 2.641110 4.826043 15 S 3.797504 1.789575 1.789575 4.327657 5.720370 16 H 3.162054 1.105471 3.050560 5.135740 5.973971 17 H 4.325642 3.050560 1.105471 3.310426 5.295339 18 O 5.063077 2.679884 2.679884 5.474079 7.079763 19 O 4.002776 2.639650 2.639650 4.507220 5.638181 11 12 13 14 15 11 H 0.000000 12 H 2.487080 0.000000 13 H 4.826043 2.641110 0.000000 14 H 5.882702 5.457674 4.558403 0.000000 15 S 5.720370 4.327657 2.453915 2.453915 0.000000 16 H 5.295339 3.310427 1.746125 4.134332 2.447135 17 H 5.973971 5.135740 4.134332 1.746125 2.447135 18 O 7.079763 5.474079 3.208540 3.208540 1.442718 19 O 5.638180 4.507219 2.884061 2.884061 1.445489 16 17 18 19 16 H 0.000000 17 H 3.080849 0.000000 18 O 2.853395 2.853395 0.000000 19 O 3.585740 3.585740 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): 2.4499201 0.7296319 0.6524020 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9831000373 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.906167258548E-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=1.41D-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 0.000233322 -0.000002763 0.001381499 2 6 0.000233322 0.000002764 0.001381499 3 6 0.000628978 0.000047637 -0.000095383 4 6 0.001178662 -0.000010559 -0.001920344 5 6 0.001178663 0.000010558 -0.001920346 6 6 0.000628979 -0.000047637 -0.000095385 7 6 0.000269615 0.000181970 0.001783254 8 6 0.000269615 -0.000181968 0.001783253 9 1 0.000051773 0.000004035 -0.000006084 10 1 0.000122601 0.000005065 -0.000291138 11 1 0.000122601 -0.000005065 -0.000291138 12 1 0.000051774 -0.000004035 -0.000006084 13 1 0.000029111 -0.000035157 0.000229110 14 1 0.000029111 0.000035157 0.000229109 15 16 -0.001573951 -0.000000001 0.000162719 16 1 0.000057622 0.000113958 0.000172190 17 1 0.000057622 -0.000113958 0.000172189 18 8 0.000511516 -0.000000001 -0.003084572 19 8 -0.004080936 -0.000000002 0.000415651 ------------------------------------------------------------------- Cartesian Forces: Max 0.004080936 RMS 0.000945708 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 = 0.003555856 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.03419 # 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 0.691912 0.712824 -0.411780 2 6 0 0.691912 -0.712824 -0.411780 3 6 0 1.853512 -1.413850 -0.111931 4 6 0 3.011887 -0.697317 0.229707 5 6 0 3.011887 0.697317 0.229707 6 6 0 1.853512 1.413850 -0.111931 7 6 0 -0.669754 1.312914 -0.555552 8 6 0 -0.669754 -1.312915 -0.555551 9 1 0 1.860408 -2.501923 -0.107501 10 1 0 3.913745 -1.241216 0.508822 11 1 0 3.913745 1.241217 0.508822 12 1 0 1.860407 2.501923 -0.107502 13 1 0 -0.771878 2.277405 -0.026208 14 1 0 -0.771877 -2.277406 -0.026206 15 16 0 -1.668668 0.000000 0.137013 16 1 0 -0.924552 1.547973 -1.605398 17 1 0 -0.924552 -1.547975 -1.605397 18 8 0 -3.000529 0.000000 -0.417987 19 8 0 -1.511521 0.000001 1.573889 --------------------------------------------------------------------- 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 2.441714 2.827700 2.432195 1.404268 7 C 1.494963 2.445081 3.741512 4.267568 3.814456 8 C 2.445081 1.494963 2.563954 3.814456 4.267568 9 H 3.434030 2.158435 1.088104 2.167076 3.416833 10 H 3.878916 3.392184 2.158634 1.089532 2.156192 11 H 3.392184 3.878916 3.417495 2.156192 1.089532 12 H 2.158435 3.434030 3.915782 3.416833 2.167076 13 H 2.176985 3.351540 4.530495 4.819890 4.108412 14 H 3.351540 2.176985 2.765094 4.108412 4.819890 15 S 2.526189 2.526189 3.803511 4.733121 4.733121 16 H 2.176042 3.024713 4.326718 4.889222 4.425696 17 H 3.024713 2.176042 3.156909 4.425696 4.889222 18 O 3.760622 3.760622 5.065013 6.087274 6.087274 19 O 3.050593 3.050593 4.020499 4.770146 4.770146 6 7 8 9 10 6 C 0.000000 7 C 2.563954 0.000000 8 C 3.741512 2.625829 0.000000 9 H 3.915782 4.599505 2.831291 0.000000 10 H 3.417495 5.353965 4.706007 2.487053 0.000000 11 H 2.158634 4.706007 5.353965 4.313600 2.482433 12 H 1.088104 2.831291 4.599505 5.003846 4.313600 13 H 2.765094 1.104933 3.630569 5.456878 5.884048 14 H 4.530495 3.630569 1.104933 2.643093 4.828561 15 S 3.803511 1.789195 1.789195 4.332872 5.730811 16 H 3.156909 1.105600 3.058068 5.138225 5.971485 17 H 4.326718 3.058068 1.105600 3.302985 5.288965 18 O 5.065013 2.678653 2.678653 5.475831 7.085675 19 O 4.020498 2.639476 2.639476 4.522897 5.666437 11 12 13 14 15 11 H 0.000000 12 H 2.487053 0.000000 13 H 4.828562 2.643093 0.000000 14 H 5.884048 5.456878 4.554811 0.000000 15 S 5.730811 4.332872 2.453049 2.453049 0.000000 16 H 5.288965 3.302986 1.746202 4.141338 2.446615 17 H 5.971485 5.138225 4.141338 1.746202 2.446615 18 O 7.085674 5.475831 3.210445 3.210445 1.442872 19 O 5.666436 4.522897 2.879923 2.879923 1.445444 16 17 18 19 16 H 0.000000 17 H 3.095948 0.000000 18 O 2.848833 2.848833 0.000000 19 O 3.584497 3.584497 2.486908 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4535868 0.7276118 0.6503980 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8734659175 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.910943110198E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-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 0.000232424 -0.000003211 0.001325831 2 6 0.000232423 0.000003212 0.001325831 3 6 0.000607102 0.000046738 -0.000109026 4 6 0.001117073 -0.000010868 -0.001859100 5 6 0.001117073 0.000010868 -0.001859101 6 6 0.000607103 -0.000046738 -0.000109028 7 6 0.000264528 0.000175205 0.001747960 8 6 0.000264528 -0.000175203 0.001747958 9 1 0.000050132 0.000003951 -0.000008082 10 1 0.000115142 0.000004900 -0.000280638 11 1 0.000115142 -0.000004900 -0.000280638 12 1 0.000050132 -0.000003951 -0.000008082 13 1 0.000029228 -0.000035726 0.000224529 14 1 0.000029228 0.000035726 0.000224529 15 16 -0.001499612 0.000000000 0.000183628 16 1 0.000054619 0.000111359 0.000170201 17 1 0.000054619 -0.000111359 0.000170201 18 8 0.000554339 0.000000000 -0.002995229 19 8 -0.003995223 -0.000000002 0.000388256 ------------------------------------------------------------------- Cartesian Forces: Max 0.003995223 RMS 0.000919252 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 = 0.003627792 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.27850 # 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 0.693107 0.712748 -0.404430 2 6 0 0.693107 -0.712748 -0.404430 3 6 0 1.856845 -1.413708 -0.112599 4 6 0 3.018116 -0.697313 0.219346 5 6 0 3.018116 0.697313 0.219346 6 6 0 1.856845 1.413708 -0.112599 7 6 0 -0.668227 1.313871 -0.545727 8 6 0 -0.668227 -1.313871 -0.545726 9 1 0 1.863713 -2.501791 -0.108108 10 1 0 3.922355 -1.241263 0.490533 11 1 0 3.922355 1.241263 0.490532 12 1 0 1.863713 2.501791 -0.108109 13 1 0 -0.769912 2.275531 -0.010899 14 1 0 -0.769912 -2.275531 -0.010898 15 16 0 -1.671723 0.000000 0.137386 16 1 0 -0.921085 1.555588 -1.594668 17 1 0 -0.921085 -1.555589 -1.594667 18 8 0 -2.998256 0.000000 -0.430621 19 8 0 -1.528308 0.000000 1.575655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425496 0.000000 3 C 2.441571 1.389531 0.000000 4 C 2.789809 2.407281 1.404265 0.000000 5 C 2.407281 2.789809 2.432108 1.394625 0.000000 6 C 1.389531 2.441571 2.827416 2.432108 1.404265 7 C 1.494839 2.445482 3.742095 4.268410 3.815050 8 C 2.445482 1.494839 2.563894 3.815050 4.268410 9 H 3.433859 2.158425 1.088114 2.167029 3.416744 10 H 3.879067 3.392393 2.158666 1.089528 2.156216 11 H 3.392393 3.879067 3.417451 2.156216 1.089528 12 H 2.158425 3.433859 3.915507 3.416744 2.167029 13 H 2.176599 3.350389 4.529976 4.820786 4.110103 14 H 3.350389 2.176599 2.766394 4.110103 4.820785 15 S 2.528635 2.528635 3.809443 4.742104 4.742104 16 H 2.175468 3.027810 4.327833 4.887076 4.420926 17 H 3.027810 2.175468 3.151753 4.420926 4.887076 18 O 3.759635 3.759635 5.066726 6.091423 6.091423 19 O 3.059972 3.059972 4.038320 4.795393 4.795393 6 7 8 9 10 6 C 0.000000 7 C 2.563894 0.000000 8 C 3.742095 2.627742 0.000000 9 H 3.915507 4.600164 2.830792 0.000000 10 H 3.417451 5.354996 4.706649 2.487028 0.000000 11 H 2.158666 4.706649 5.354996 4.313564 2.482526 12 H 1.088114 2.830792 4.600164 5.003582 4.313564 13 H 2.766394 1.105066 3.630453 5.456028 5.885291 14 H 4.529976 3.630453 1.105066 2.645113 4.830995 15 S 3.809442 1.788828 1.788828 4.338033 5.741006 16 H 3.151754 1.105731 3.065618 5.140747 5.969032 17 H 4.327833 3.065618 1.105731 3.295490 5.282591 18 O 5.066726 2.677413 2.677413 5.477382 7.091129 19 O 4.038320 2.639366 2.639366 4.538703 5.694555 11 12 13 14 15 11 H 0.000000 12 H 2.487028 0.000000 13 H 4.830995 2.645113 0.000000 14 H 5.885291 5.456027 4.551062 0.000000 15 S 5.741006 4.338033 2.452202 2.452202 0.000000 16 H 5.282591 3.295490 1.746280 4.148332 2.446083 17 H 5.969032 5.140748 4.148332 1.746280 2.446083 18 O 7.091129 5.477382 3.212433 3.212433 1.443025 19 O 5.694554 4.538702 2.875823 2.875823 1.445401 16 17 18 19 16 H 0.000000 17 H 3.111177 0.000000 18 O 2.844205 2.844205 0.000000 19 O 3.583228 3.583228 2.487144 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4571047 0.7256267 0.6484372 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7652060375 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.915583474102E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-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 0.000230025 -0.000003454 0.001273938 2 6 0.000230025 0.000003456 0.001273938 3 6 0.000584383 0.000045845 -0.000119642 4 6 0.001057909 -0.000011115 -0.001800381 5 6 0.001057910 0.000011114 -0.001800382 6 6 0.000584384 -0.000045845 -0.000119644 7 6 0.000258717 0.000169793 0.001713442 8 6 0.000258717 -0.000169791 0.001713441 9 1 0.000048361 0.000003871 -0.000009635 10 1 0.000108041 0.000004763 -0.000270729 11 1 0.000108041 -0.000004763 -0.000270730 12 1 0.000048361 -0.000003871 -0.000009635 13 1 0.000029231 -0.000036363 0.000220203 14 1 0.000029231 0.000036363 0.000220203 15 16 -0.001428195 0.000000000 0.000198038 16 1 0.000051852 0.000109110 0.000168357 17 1 0.000051852 -0.000109110 0.000168357 18 8 0.000593527 0.000000000 -0.002906864 19 8 -0.003902372 -0.000000002 0.000357725 ------------------------------------------------------------------- Cartesian Forces: Max 0.003902372 RMS 0.000892973 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 = 0.003716961 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.52280 # 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 0.694321 0.712669 -0.397155 2 6 0 0.694321 -0.712670 -0.397155 3 6 0 1.860145 -1.413565 -0.113340 4 6 0 3.024192 -0.697311 0.209015 5 6 0 3.024192 0.697311 0.209015 6 6 0 1.860145 1.413565 -0.113340 7 6 0 -0.666689 1.314827 -0.535812 8 6 0 -0.666689 -1.314827 -0.535812 9 1 0 1.866993 -2.501658 -0.108827 10 1 0 3.930713 -1.241309 0.472355 11 1 0 3.930713 1.241310 0.472355 12 1 0 1.866992 2.501658 -0.108828 13 1 0 -0.767895 2.273574 0.004579 14 1 0 -0.767895 -2.273574 0.004581 15 16 0 -1.674713 0.000000 0.137796 16 1 0 -0.917701 1.563287 -1.583760 17 1 0 -0.917701 -1.563288 -1.583759 18 8 0 -2.995754 0.000000 -0.443247 19 8 0 -1.545174 0.000000 1.577340 --------------------------------------------------------------------- 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 2.789943 2.407483 1.404257 0.000000 5 C 2.407483 2.789943 2.432019 1.394622 0.000000 6 C 1.389587 2.441428 2.827131 2.432019 1.404257 7 C 1.494713 2.445877 3.742659 4.269200 3.815586 8 C 2.445877 1.494713 2.563810 3.815586 4.269200 9 H 3.433685 2.158419 1.088124 2.166980 3.416656 10 H 3.879216 3.392601 2.158695 1.089524 2.156242 11 H 3.392601 3.879216 3.417404 2.156242 1.089524 12 H 2.158419 3.433685 3.915232 3.416656 2.166980 13 H 2.176210 3.349197 4.529404 4.821605 4.111729 14 H 3.349197 2.176210 2.767691 4.111729 4.821605 15 S 2.531085 2.531085 3.815293 4.750897 4.750897 16 H 2.174902 3.030945 4.328997 4.884963 4.416161 17 H 3.030945 2.174902 3.146582 4.416161 4.884964 18 O 3.758547 3.758547 5.068211 6.095198 6.095198 19 O 3.069506 3.069506 4.056201 4.820546 4.820546 6 7 8 9 10 6 C 0.000000 7 C 2.563810 0.000000 8 C 3.742659 2.629654 0.000000 9 H 3.915232 4.600806 2.830270 0.000000 10 H 3.417404 5.355963 4.707219 2.487005 0.000000 11 H 2.158695 4.707219 5.355963 4.313528 2.482618 12 H 1.088124 2.830270 4.600806 5.003317 4.313528 13 H 2.767691 1.105198 3.630274 5.455121 5.886437 14 H 4.529403 3.630274 1.105198 2.647171 4.833353 15 S 3.815292 1.788471 1.788471 4.343132 5.750964 16 H 3.146582 1.105864 3.073230 5.143319 5.966615 17 H 4.328997 3.073230 1.105864 3.287930 5.276211 18 O 5.068211 2.676169 2.676169 5.478726 7.096134 19 O 4.056201 2.639302 2.639302 4.554595 5.722516 11 12 13 14 15 11 H 0.000000 12 H 2.487005 0.000000 13 H 4.833353 2.647171 0.000000 14 H 5.886436 5.455120 4.547149 0.000000 15 S 5.750963 4.343132 2.451368 2.451368 0.000000 16 H 5.276211 3.287930 1.746360 4.155331 2.445545 17 H 5.966615 5.143319 4.155331 1.746360 2.445545 18 O 7.096134 5.478726 3.214506 3.214506 1.443177 19 O 5.722515 4.554595 2.871738 2.871738 1.445361 16 17 18 19 16 H 0.000000 17 H 3.126575 0.000000 18 O 2.839532 2.839532 0.000000 19 O 3.581919 3.581919 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): 2.4604851 0.7236789 0.6465197 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6585416406 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.920090455665E-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 -0.000003558 0.001225155 2 6 0.000226560 0.000003559 0.001225155 3 6 0.000561274 0.000044961 -0.000127774 4 6 0.001001126 -0.000011332 -0.001743806 5 6 0.001001127 0.000011332 -0.001743807 6 6 0.000561275 -0.000044961 -0.000127776 7 6 0.000252416 0.000165158 0.001679149 8 6 0.000252416 -0.000165157 0.001679148 9 1 0.000046514 0.000003794 -0.000010826 10 1 0.000101276 0.000004648 -0.000261319 11 1 0.000101276 -0.000004648 -0.000261319 12 1 0.000046514 -0.000003794 -0.000010826 13 1 0.000029128 -0.000037033 0.000215974 14 1 0.000029128 0.000037034 0.000215973 15 16 -0.001359590 0.000000000 0.000207632 16 1 0.000049291 0.000107035 0.000166562 17 1 0.000049291 -0.000107035 0.000166562 18 8 0.000629219 0.000000000 -0.002819182 19 8 -0.003804802 -0.000000002 0.000325326 ------------------------------------------------------------------- Cartesian Forces: Max 0.003804802 RMS 0.000866930 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 = 0.003821652 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.76710 # 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 0.695549 0.712589 -0.389946 2 6 0 0.695549 -0.712589 -0.389946 3 6 0 1.863406 -1.413423 -0.114145 4 6 0 3.030115 -0.697312 0.198707 5 6 0 3.030115 0.697312 0.198707 6 6 0 1.863406 1.413423 -0.114145 7 6 0 -0.665144 1.315784 -0.525807 8 6 0 -0.665144 -1.315784 -0.525806 9 1 0 1.870238 -2.501526 -0.109641 10 1 0 3.938827 -1.241354 0.454274 11 1 0 3.938827 1.241355 0.454274 12 1 0 1.870238 2.501526 -0.109642 13 1 0 -0.765830 2.271532 0.020235 14 1 0 -0.765830 -2.271532 0.020236 15 16 0 -1.677640 0.000000 0.138234 16 1 0 -0.914396 1.571081 -1.572672 17 1 0 -0.914396 -1.571083 -1.572671 18 8 0 -2.993028 0.000000 -0.455861 19 8 0 -1.562101 0.000000 1.578933 --------------------------------------------------------------------- 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 C 1.494587 2.446271 3.743207 4.269943 3.816067 8 C 2.446271 1.494587 2.563702 3.816067 4.269943 9 H 3.433511 2.158416 1.088134 2.166929 3.416571 10 H 3.879362 3.392809 2.158721 1.089521 2.156270 11 H 3.392809 3.879362 3.417355 2.156270 1.089521 12 H 2.158416 3.433511 3.914957 3.416571 2.166929 13 H 2.175818 3.347963 4.528779 4.822353 4.113298 14 H 3.347963 2.175818 2.768988 4.113298 4.822353 15 S 2.533532 2.533532 3.821056 4.759501 4.759501 16 H 2.174345 3.034125 4.330214 4.882884 4.411397 17 H 3.034125 2.174345 3.141392 4.411397 4.882884 18 O 3.757356 3.757356 5.069466 6.098602 6.098602 19 O 3.079164 3.079164 4.074110 4.845587 4.845587 6 7 8 9 10 6 C 0.000000 7 C 2.563702 0.000000 8 C 3.743207 2.631568 0.000000 9 H 3.914957 4.601436 2.829724 0.000000 10 H 3.417355 5.356871 4.707722 2.486984 0.000000 11 H 2.158721 4.707722 5.356871 4.313492 2.482709 12 H 1.088134 2.829724 4.601436 5.003051 4.313492 13 H 2.768988 1.105330 3.630033 5.454155 5.887492 14 H 4.528778 3.630033 1.105330 2.649268 4.835644 15 S 3.821056 1.788124 1.788124 4.348162 5.760689 16 H 3.141392 1.105997 3.080917 5.145948 5.964234 17 H 4.330214 3.080917 1.105997 3.280300 5.269820 18 O 5.069466 2.674924 2.674924 5.479859 7.100698 19 O 4.074110 2.639270 2.639270 4.570543 5.750307 11 12 13 14 15 11 H 0.000000 12 H 2.486984 0.000000 13 H 4.835644 2.649268 0.000000 14 H 5.887492 5.454155 4.543065 0.000000 15 S 5.760689 4.348162 2.450547 2.450547 0.000000 16 H 5.269820 3.280300 1.746441 4.162344 2.445002 17 H 5.964234 5.145948 4.162344 1.746441 2.445002 18 O 7.100698 5.479859 3.216665 3.216665 1.443327 19 O 5.750307 4.570543 2.867655 2.867655 1.445324 16 17 18 19 16 H 0.000000 17 H 3.142164 0.000000 18 O 2.834832 2.834832 0.000000 19 O 3.580562 3.580562 2.487556 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4637376 0.7217700 0.6446452 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5536245360 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.924466076445E-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 0.000222394 -0.000003462 0.001178976 2 6 0.000222394 0.000003463 0.001178976 3 6 0.000537974 0.000044082 -0.000133902 4 6 0.000946712 -0.000011430 -0.001689061 5 6 0.000946713 0.000011429 -0.001689063 6 6 0.000537974 -0.000044082 -0.000133904 7 6 0.000245777 0.000160942 0.001644772 8 6 0.000245777 -0.000160940 0.001644771 9 1 0.000044624 0.000003719 -0.000011721 10 1 0.000094825 0.000004551 -0.000252328 11 1 0.000094825 -0.000004551 -0.000252328 12 1 0.000044624 -0.000003719 -0.000011721 13 1 0.000028934 -0.000037715 0.000211745 14 1 0.000028934 0.000037715 0.000211744 15 16 -0.001293669 0.000000000 0.000213653 16 1 0.000046912 0.000105024 0.000164758 17 1 0.000046912 -0.000105023 0.000164758 18 8 0.000661572 0.000000000 -0.002732079 19 8 -0.003704208 -0.000000002 0.000291952 ------------------------------------------------------------------- Cartesian Forces: Max 0.003704208 RMS 0.000841171 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 = 0.003939972 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.01141 # 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 0.696788 0.712506 -0.382795 2 6 0 0.696788 -0.712506 -0.382795 3 6 0 1.866625 -1.413280 -0.115005 4 6 0 3.035888 -0.697314 0.188419 5 6 0 3.035888 0.697314 0.188419 6 6 0 1.866625 1.413280 -0.115006 7 6 0 -0.663594 1.316744 -0.515711 8 6 0 -0.663594 -1.316745 -0.515710 9 1 0 1.873444 -2.501393 -0.110537 10 1 0 3.946703 -1.241399 0.436276 11 1 0 3.946703 1.241400 0.436276 12 1 0 1.873443 2.501393 -0.110538 13 1 0 -0.763723 2.269402 0.036071 14 1 0 -0.763723 -2.269402 0.036073 15 16 0 -1.680504 0.000000 0.138697 16 1 0 -0.911164 1.578977 -1.561400 17 1 0 -0.911164 -1.578978 -1.561399 18 8 0 -2.990078 0.000000 -0.468460 19 8 0 -1.579073 0.000000 1.580423 --------------------------------------------------------------------- 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 2.407883 1.404225 0.000000 5 C 2.407883 2.790209 2.431841 1.394628 0.000000 6 C 1.389717 2.441146 2.826560 2.431841 1.404225 7 C 1.494460 2.446664 3.743742 4.270643 3.816498 8 C 2.446664 1.494460 2.563570 3.816498 4.270643 9 H 3.433335 2.158416 1.088144 2.166876 3.416486 10 H 3.879507 3.393015 2.158745 1.089517 2.156300 11 H 3.393015 3.879507 3.417303 2.156300 1.089517 12 H 2.158416 3.433335 3.914681 3.416486 2.166876 13 H 2.175424 3.346688 4.528101 4.823034 4.114816 14 H 3.346688 2.175424 2.770289 4.114816 4.823034 15 S 2.535969 2.535969 3.826728 4.767921 4.767921 16 H 2.173797 3.037353 4.331486 4.880839 4.406633 17 H 3.037354 2.173797 3.136180 4.406633 4.880839 18 O 3.756060 3.756060 5.070488 6.101639 6.101639 19 O 3.088921 3.088921 4.092025 4.870501 4.870501 6 7 8 9 10 6 C 0.000000 7 C 2.563570 0.000000 8 C 3.743742 2.633489 0.000000 9 H 3.914681 4.602054 2.829154 0.000000 10 H 3.417303 5.357725 4.708163 2.486965 0.000000 11 H 2.158745 4.708163 5.357725 4.313457 2.482799 12 H 1.088144 2.829154 4.602054 5.002786 4.313457 13 H 2.770289 1.105462 3.629730 5.453130 5.888464 14 H 4.528101 3.629730 1.105462 2.651407 4.837879 15 S 3.826728 1.787784 1.787784 4.353117 5.770190 16 H 3.136180 1.106130 3.088683 5.148637 5.961888 17 H 4.331486 3.088683 1.106130 3.272597 5.263416 18 O 5.070488 2.673682 2.673682 5.480777 7.104826 19 O 4.092025 2.639260 2.639260 4.586522 5.777919 11 12 13 14 15 11 H 0.000000 12 H 2.486965 0.000000 13 H 4.837879 2.651407 0.000000 14 H 5.888464 5.453130 4.538804 0.000000 15 S 5.770190 4.353117 2.449736 2.449736 0.000000 16 H 5.263416 3.272597 1.746523 4.169374 2.444459 17 H 5.961888 5.148637 4.169374 1.746523 2.444459 18 O 7.104826 5.480777 3.218912 3.218912 1.443476 19 O 5.777919 4.586522 2.863565 2.863565 1.445290 16 17 18 19 16 H 0.000000 17 H 3.157954 0.000000 18 O 2.830118 2.830118 0.000000 19 O 3.579151 3.579151 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): 2.4668696 0.7199009 0.6428135 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4505584547 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.928712311351E-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 0.000217664 -0.000003331 0.001134988 2 6 0.000217664 0.000003332 0.001134988 3 6 0.000514848 0.000043211 -0.000138370 4 6 0.000894498 -0.000011554 -0.001635911 5 6 0.000894498 0.000011553 -0.001635912 6 6 0.000514849 -0.000043211 -0.000138372 7 6 0.000238919 0.000156918 0.001610151 8 6 0.000238919 -0.000156916 0.001610150 9 1 0.000042720 0.000003646 -0.000012380 10 1 0.000088670 0.000004467 -0.000243697 11 1 0.000088670 -0.000004468 -0.000243697 12 1 0.000042720 -0.000003646 -0.000012380 13 1 0.000028662 -0.000038392 0.000207464 14 1 0.000028662 0.000038392 0.000207464 15 16 -0.001230313 0.000000000 0.000216982 16 1 0.000044688 0.000103012 0.000162914 17 1 0.000044688 -0.000103012 0.000162914 18 8 0.000690755 0.000000000 -0.002645547 19 8 -0.003601782 -0.000000002 0.000258251 ------------------------------------------------------------------- Cartesian Forces: Max 0.003601782 RMS 0.000815730 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 = 0.004071779 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.25571 # 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 0.698036 0.712422 -0.375697 2 6 0 0.698036 -0.712422 -0.375697 3 6 0 1.869797 -1.413137 -0.115916 4 6 0 3.041513 -0.697318 0.178147 5 6 0 3.041513 0.697318 0.178147 6 6 0 1.869797 1.413137 -0.115917 7 6 0 -0.662039 1.317708 -0.505525 8 6 0 -0.662039 -1.317709 -0.505524 9 1 0 1.876605 -2.501261 -0.111504 10 1 0 3.954349 -1.241443 0.418352 11 1 0 3.954348 1.241444 0.418351 12 1 0 1.876605 2.501261 -0.111505 13 1 0 -0.761577 2.267181 0.052088 14 1 0 -0.761577 -2.267181 0.052089 15 16 0 -1.683306 0.000000 0.139178 16 1 0 -0.908000 1.586974 -1.549946 17 1 0 -0.908000 -1.586976 -1.549945 18 8 0 -2.986907 0.000000 -0.481039 19 8 0 -1.596077 0.000000 1.581804 --------------------------------------------------------------------- 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 2.408081 1.404203 0.000000 5 C 2.408081 2.790340 2.431751 1.394637 0.000000 6 C 1.389789 2.441007 2.826275 2.431751 1.404203 7 C 1.494333 2.447057 3.744263 4.271304 3.816882 8 C 2.447057 1.494333 2.563415 3.816882 4.271304 9 H 3.433159 2.158418 1.088154 2.166822 3.416404 10 H 3.879649 3.393221 2.158767 1.089514 2.156331 11 H 3.393221 3.879649 3.417250 2.156331 1.089514 12 H 2.158418 3.433159 3.914406 3.416404 2.166822 13 H 2.175027 3.345370 4.527372 4.823654 4.116291 14 H 3.345370 2.175027 2.771596 4.116291 4.823654 15 S 2.538391 2.538391 3.832307 4.776158 4.776158 16 H 2.173259 3.040631 4.332814 4.878827 4.401869 17 H 3.040631 2.173259 3.130946 4.401869 4.878827 18 O 3.754657 3.754657 5.071277 6.104312 6.104312 19 O 3.098759 3.098759 4.109927 4.895278 4.895278 6 7 8 9 10 6 C 0.000000 7 C 2.563415 0.000000 8 C 3.744263 2.635417 0.000000 9 H 3.914406 4.602661 2.828561 0.000000 10 H 3.417250 5.358530 4.708545 2.486947 0.000000 11 H 2.158767 4.708545 5.358530 4.313421 2.482887 12 H 1.088154 2.828561 4.602661 5.002521 4.313421 13 H 2.771596 1.105594 3.629362 5.452045 5.889359 14 H 4.527372 3.629362 1.105594 2.653593 4.840066 15 S 3.832307 1.787452 1.787452 4.357994 5.779470 16 H 3.130946 1.106263 3.096530 5.151389 5.959579 17 H 4.332814 3.096530 1.106263 3.264821 5.256998 18 O 5.071277 2.672446 2.672446 5.481479 7.108524 19 O 4.109927 2.639265 2.639265 4.602512 5.805345 11 12 13 14 15 11 H 0.000000 12 H 2.486947 0.000000 13 H 4.840066 2.653593 0.000000 14 H 5.889358 5.452045 4.534362 0.000000 15 S 5.779470 4.357994 2.448934 2.448934 0.000000 16 H 5.256998 3.264821 1.746607 4.176418 2.443917 17 H 5.959579 5.151389 4.176418 1.746607 2.443917 18 O 7.108524 5.481479 3.221247 3.221247 1.443623 19 O 5.805345 4.602512 2.859463 2.859463 1.445260 16 17 18 19 16 H 0.000000 17 H 3.173950 0.000000 18 O 2.825404 2.825404 0.000000 19 O 3.577680 3.577680 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): 2.4698877 0.7180719 0.6410240 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3494150516 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.932831110360E-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 0.000212546 -0.000003142 0.001092876 2 6 0.000212546 0.000003143 0.001092876 3 6 0.000492002 0.000042347 -0.000141500 4 6 0.000844412 -0.000011677 -0.001584151 5 6 0.000844413 0.000011676 -0.001584153 6 6 0.000492002 -0.000042347 -0.000141501 7 6 0.000231924 0.000152960 0.001575227 8 6 0.000231924 -0.000152959 0.001575226 9 1 0.000040820 0.000003575 -0.000012850 10 1 0.000082794 0.000004395 -0.000235375 11 1 0.000082794 -0.000004395 -0.000235375 12 1 0.000040820 -0.000003575 -0.000012850 13 1 0.000028322 -0.000039054 0.000203105 14 1 0.000028322 0.000039054 0.000203105 15 16 -0.001169404 0.000000000 0.000218275 16 1 0.000042602 0.000100962 0.000161010 17 1 0.000042602 -0.000100962 0.000161010 18 8 0.000716926 0.000000000 -0.002559647 19 8 -0.003498370 -0.000000002 0.000224693 ------------------------------------------------------------------- Cartesian Forces: Max 0.003498370 RMS 0.000790632 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 = 0.004216114 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.50001 # 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 0.699289 0.712337 -0.368648 2 6 0 0.699289 -0.712337 -0.368647 3 6 0 1.872922 -1.412995 -0.116872 4 6 0 3.046991 -0.697324 0.167889 5 6 0 3.046991 0.697324 0.167888 6 6 0 1.872921 1.412995 -0.116872 7 6 0 -0.660482 1.318676 -0.495250 8 6 0 -0.660482 -1.318676 -0.495249 9 1 0 1.879718 -2.501129 -0.112531 10 1 0 3.961768 -1.241486 0.400492 11 1 0 3.961767 1.241487 0.400491 12 1 0 1.879718 2.501129 -0.112532 13 1 0 -0.759395 2.264866 0.068283 14 1 0 -0.759395 -2.264866 0.068284 15 16 0 -1.686047 0.000000 0.139676 16 1 0 -0.904901 1.595074 -1.538310 17 1 0 -0.904901 -1.595076 -1.538309 18 8 0 -2.983518 0.000000 -0.493595 19 8 0 -1.613106 0.000000 1.583068 --------------------------------------------------------------------- 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 2.408278 1.404177 0.000000 5 C 2.408278 2.790470 2.431661 1.394648 0.000000 6 C 1.389866 2.440869 2.825991 2.431661 1.404177 7 C 1.494205 2.447451 3.744773 4.271927 3.817222 8 C 2.447451 1.494205 2.563239 3.817222 4.271927 9 H 3.432983 2.158422 1.088163 2.166766 3.416323 10 H 3.879790 3.393426 2.158786 1.089510 2.156364 11 H 3.393426 3.879790 3.417194 2.156364 1.089510 12 H 2.158422 3.432983 3.914132 3.416323 2.166766 13 H 2.174629 3.344010 4.526592 4.824217 4.117728 14 H 3.344010 2.174629 2.772915 4.117728 4.824217 15 S 2.540796 2.540796 3.837790 4.784215 4.784215 16 H 2.172731 3.043958 4.334197 4.876849 4.397103 17 H 3.043958 2.172731 3.125689 4.397103 4.876849 18 O 3.753145 3.753145 5.071832 6.106625 6.106625 19 O 3.108663 3.108663 4.127801 4.919909 4.919908 6 7 8 9 10 6 C 0.000000 7 C 2.563239 0.000000 8 C 3.744773 2.637352 0.000000 9 H 3.914132 4.603259 2.827946 0.000000 10 H 3.417194 5.359288 4.708874 2.486930 0.000000 11 H 2.158786 4.708874 5.359288 4.313385 2.482973 12 H 1.088163 2.827946 4.603259 5.002257 4.313385 13 H 2.772915 1.105726 3.628929 5.450900 5.890182 14 H 4.526592 3.628929 1.105726 2.655829 4.842215 15 S 3.837790 1.787126 1.787126 4.362790 5.788534 16 H 3.125689 1.106396 3.104458 5.154205 5.957305 17 H 4.334197 3.104458 1.106396 3.256973 5.250565 18 O 5.071832 2.671218 2.671218 5.481963 7.111798 19 O 4.127801 2.639281 2.639281 4.618498 5.832580 11 12 13 14 15 11 H 0.000000 12 H 2.486930 0.000000 13 H 4.842215 2.655829 0.000000 14 H 5.890182 5.450900 4.529732 0.000000 15 S 5.788534 4.362789 2.448142 2.448142 0.000000 16 H 5.250565 3.256973 1.746692 4.183474 2.443377 17 H 5.957306 5.154205 4.183474 1.746692 2.443377 18 O 7.111798 5.481963 3.223670 3.223670 1.443767 19 O 5.832580 4.618497 2.855348 2.855348 1.445234 16 17 18 19 16 H 0.000000 17 H 3.190150 0.000000 18 O 2.820699 2.820699 0.000000 19 O 3.576145 3.576145 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): 2.4727969 0.7162833 0.6392764 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2502431485 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936824411124E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-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=3.76D-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 0.000207136 -0.000002936 0.001052387 2 6 0.000207136 0.000002937 0.001052388 3 6 0.000469565 0.000041492 -0.000143533 4 6 0.000796349 -0.000011804 -0.001533633 5 6 0.000796350 0.000011803 -0.001533634 6 6 0.000469565 -0.000041492 -0.000143534 7 6 0.000224851 0.000149001 0.001539989 8 6 0.000224851 -0.000148999 0.001539988 9 1 0.000038939 0.000003505 -0.000013168 10 1 0.000077183 0.000004332 -0.000227322 11 1 0.000077183 -0.000004332 -0.000227322 12 1 0.000038939 -0.000003504 -0.000013168 13 1 0.000027925 -0.000039694 0.000198657 14 1 0.000027925 0.000039694 0.000198657 15 16 -0.001110829 0.000000000 0.000218020 16 1 0.000040636 0.000098853 0.000159040 17 1 0.000040636 -0.000098853 0.000159040 18 8 0.000740243 0.000000000 -0.002474465 19 8 -0.003394584 -0.000000001 0.000191616 ------------------------------------------------------------------- Cartesian Forces: Max 0.003394584 RMS 0.000765895 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 = 0.004372519 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.74432 # 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 0.700546 0.712251 -0.361642 2 6 0 0.700546 -0.712251 -0.361641 3 6 0 1.875995 -1.412854 -0.117868 4 6 0 3.052325 -0.697331 0.157642 5 6 0 3.052325 0.697331 0.157642 6 6 0 1.875995 1.412854 -0.117868 7 6 0 -0.658922 1.319646 -0.484888 8 6 0 -0.658922 -1.319646 -0.484887 9 1 0 1.882780 -2.500997 -0.113612 10 1 0 3.968965 -1.241529 0.382690 11 1 0 3.968965 1.241529 0.382689 12 1 0 1.882779 2.500997 -0.113613 13 1 0 -0.757180 2.262455 0.084653 14 1 0 -0.757180 -2.262455 0.084654 15 16 0 -1.688728 0.000000 0.140187 16 1 0 -0.901862 1.603275 -1.526491 17 1 0 -0.901862 -1.603276 -1.526490 18 8 0 -2.979911 0.000000 -0.506123 19 8 0 -1.630151 0.000000 1.584211 --------------------------------------------------------------------- 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 C 1.494079 2.447845 3.745272 4.272516 3.817522 8 C 2.447845 1.494079 2.563044 3.817522 4.272516 9 H 3.432806 2.158427 1.088173 2.166709 3.416243 10 H 3.879929 3.393630 2.158803 1.089507 2.156398 11 H 3.393630 3.879929 3.417137 2.156398 1.089507 12 H 2.158427 3.432806 3.913859 3.416243 2.166709 13 H 2.174230 3.342607 4.525762 4.824727 4.119135 14 H 3.342607 2.174230 2.774247 4.119135 4.824727 15 S 2.543179 2.543179 3.843175 4.792093 4.792093 16 H 2.172213 3.047334 4.335636 4.874904 4.392338 17 H 3.047334 2.172213 3.120411 4.392338 4.874904 18 O 3.751525 3.751525 5.072152 6.108578 6.108578 19 O 3.118619 3.118619 4.145635 4.944386 4.944386 6 7 8 9 10 6 C 0.000000 7 C 2.563044 0.000000 8 C 3.745272 2.639292 0.000000 9 H 3.913859 4.603847 2.827310 0.000000 10 H 3.417137 5.360004 4.709154 2.486915 0.000000 11 H 2.158803 4.709154 5.360004 4.313350 2.483058 12 H 1.088173 2.827310 4.603847 5.001994 4.313350 13 H 2.774247 1.105857 3.628426 5.449695 5.890940 14 H 4.525762 3.628426 1.105857 2.658119 4.844333 15 S 3.843175 1.786808 1.786808 4.367501 5.797386 16 H 3.120411 1.106528 3.112463 5.157083 5.955068 17 H 4.335636 3.112463 1.106528 3.249054 5.244118 18 O 5.072152 2.670001 2.670001 5.482227 7.114651 19 O 4.145634 2.639302 2.639302 4.634465 5.859619 11 12 13 14 15 11 H 0.000000 12 H 2.486915 0.000000 13 H 4.844333 2.658119 0.000000 14 H 5.890940 5.449695 4.524910 0.000000 15 S 5.797386 4.367501 2.447359 2.447359 0.000000 16 H 5.244119 3.249055 1.746779 4.190536 2.442840 17 H 5.955068 5.157083 4.190536 1.746779 2.442840 18 O 7.114651 5.482227 3.226182 3.226182 1.443909 19 O 5.859619 4.634465 2.851219 2.851219 1.445211 16 17 18 19 16 H 0.000000 17 H 3.206551 0.000000 18 O 2.816014 2.816014 0.000000 19 O 3.574543 3.574543 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): 2.4756018 0.7145351 0.6375702 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1530765846 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.940694146237E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-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 0.000201583 -0.000002588 0.001013346 2 6 0.000201583 0.000002589 0.001013346 3 6 0.000447460 0.000040643 -0.000144709 4 6 0.000750297 -0.000011813 -0.001484211 5 6 0.000750297 0.000011812 -0.001484213 6 6 0.000447460 -0.000040643 -0.000144710 7 6 0.000217737 0.000144985 0.001504459 8 6 0.000217737 -0.000144983 0.001504458 9 1 0.000037087 0.000003436 -0.000013365 10 1 0.000071821 0.000004275 -0.000219508 11 1 0.000071821 -0.000004275 -0.000219508 12 1 0.000037087 -0.000003435 -0.000013365 13 1 0.000027483 -0.000040308 0.000194119 14 1 0.000027483 0.000040308 0.000194119 15 16 -0.001054486 0.000000000 0.000216568 16 1 0.000038775 0.000096682 0.000157003 17 1 0.000038775 -0.000096681 0.000157003 18 8 0.000760859 0.000000000 -0.002390091 19 8 -0.003290860 -0.000000001 0.000159258 ------------------------------------------------------------------- Cartesian Forces: Max 0.003290860 RMS 0.000741533 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 = 0.004541239 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.98862 # 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 0.701805 0.712164 -0.354677 2 6 0 0.701805 -0.712165 -0.354677 3 6 0 1.879016 -1.412713 -0.118901 4 6 0 3.057516 -0.697339 0.147406 5 6 0 3.057515 0.697340 0.147405 6 6 0 1.879016 1.412713 -0.118901 7 6 0 -0.657362 1.320618 -0.474440 8 6 0 -0.657362 -1.320619 -0.474439 9 1 0 1.885788 -2.500866 -0.114740 10 1 0 3.975944 -1.241570 0.364941 11 1 0 3.975943 1.241571 0.364941 12 1 0 1.885788 2.500866 -0.114741 13 1 0 -0.754935 2.259945 0.101195 14 1 0 -0.754935 -2.259945 0.101196 15 16 0 -1.691348 0.000000 0.140710 16 1 0 -0.898881 1.611574 -1.514491 17 1 0 -0.898881 -1.611575 -1.514490 18 8 0 -2.976088 0.000000 -0.518620 19 8 0 -1.647205 0.000000 1.585227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424329 0.000000 3 C 2.440599 1.390031 0.000000 4 C 2.790727 2.408667 1.404115 0.000000 5 C 2.408667 2.790727 2.431481 1.394679 0.000000 6 C 1.390031 2.440599 2.825427 2.431481 1.404115 7 C 1.493952 2.448241 3.745760 4.273073 3.817785 8 C 2.448241 1.493952 2.562831 3.817785 4.273073 9 H 3.432631 2.158435 1.088182 2.166651 3.416165 10 H 3.880066 3.393833 2.158819 1.089504 2.156433 11 H 3.393833 3.880066 3.417079 2.156433 1.089504 12 H 2.158435 3.432631 3.913588 3.416165 2.166651 13 H 2.173830 3.341160 4.524883 4.825189 4.120516 14 H 3.341160 2.173830 2.775598 4.120516 4.825189 15 S 2.545539 2.545539 3.848462 4.799795 4.799795 16 H 2.171705 3.050758 4.337130 4.872992 4.387573 17 H 3.050758 2.171705 3.115113 4.387573 4.872992 18 O 3.749794 3.749794 5.072235 6.110176 6.110176 19 O 3.128619 3.128619 4.163418 4.968703 4.968703 6 7 8 9 10 6 C 0.000000 7 C 2.562831 0.000000 8 C 3.745760 2.641237 0.000000 9 H 3.913588 4.604426 2.826655 0.000000 10 H 3.417079 5.360680 4.709387 2.486900 0.000000 11 H 2.158819 4.709387 5.360680 4.313314 2.483141 12 H 1.088182 2.826655 4.604426 5.001733 4.313314 13 H 2.775598 1.105989 3.627852 5.448429 5.891637 14 H 4.524882 3.627852 1.105989 2.660468 4.846428 15 S 3.848461 1.786496 1.786496 4.372126 5.806029 16 H 3.115113 1.106659 3.120544 5.160024 5.952866 17 H 4.337130 3.120544 1.106659 3.241068 5.237660 18 O 5.072235 2.668797 2.668797 5.482271 7.117087 19 O 4.163418 2.639328 2.639328 4.650405 5.886459 11 12 13 14 15 11 H 0.000000 12 H 2.486900 0.000000 13 H 4.846428 2.660468 0.000000 14 H 5.891637 5.448429 4.519891 0.000000 15 S 5.806029 4.372126 2.446586 2.446586 0.000000 16 H 5.237660 3.241068 1.746868 4.197598 2.442308 17 H 5.952866 5.160024 4.197598 1.746868 2.442308 18 O 7.117087 5.482271 3.228784 3.228784 1.444048 19 O 5.886459 4.650405 2.847077 2.847077 1.445191 16 17 18 19 16 H 0.000000 17 H 3.223149 0.000000 18 O 2.811356 2.811356 0.000000 19 O 3.572872 3.572872 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): 2.4783061 0.7128272 0.6359050 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0579392773 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.944442248262E-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 0.000195867 -0.000002243 0.000975578 2 6 0.000195867 0.000002243 0.000975579 3 6 0.000425888 0.000039803 -0.000145149 4 6 0.000706099 -0.000011844 -0.001435819 5 6 0.000706099 0.000011844 -0.001435820 6 6 0.000425889 -0.000039802 -0.000145151 7 6 0.000210618 0.000140908 0.001468683 8 6 0.000210618 -0.000140907 0.001468682 9 1 0.000035270 0.000003368 -0.000013464 10 1 0.000066697 0.000004224 -0.000211904 11 1 0.000066697 -0.000004224 -0.000211904 12 1 0.000035271 -0.000003368 -0.000013464 13 1 0.000027002 -0.000040892 0.000189493 14 1 0.000027001 0.000040892 0.000189493 15 16 -0.001000287 0.000000000 0.000214185 16 1 0.000037008 0.000094440 0.000154901 17 1 0.000037008 -0.000094439 0.000154901 18 8 0.000778916 0.000000000 -0.002306620 19 8 -0.003187528 -0.000000001 0.000127801 ------------------------------------------------------------------- Cartesian Forces: Max 0.003187528 RMS 0.000717556 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 = 0.004722809 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.23293 # 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 0.703065 0.712077 -0.347751 2 6 0 0.703066 -0.712078 -0.347751 3 6 0 1.881983 -1.412573 -0.119968 4 6 0 3.062563 -0.697349 0.137179 5 6 0 3.062563 0.697349 0.137178 6 6 0 1.881983 1.412573 -0.119969 7 6 0 -0.655801 1.321592 -0.463908 8 6 0 -0.655801 -1.321592 -0.463907 9 1 0 1.888741 -2.500736 -0.115910 10 1 0 3.982707 -1.241611 0.347242 11 1 0 3.982707 1.241611 0.347241 12 1 0 1.888741 2.500736 -0.115911 13 1 0 -0.752662 2.257335 0.117904 14 1 0 -0.752661 -2.257335 0.117905 15 16 0 -1.693908 0.000000 0.141243 16 1 0 -0.895956 1.619968 -1.502310 17 1 0 -0.895956 -1.619969 -1.502309 18 8 0 -2.972051 0.000000 -0.531083 19 8 0 -1.664264 0.000000 1.586114 --------------------------------------------------------------------- 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 2.408859 1.404080 0.000000 5 C 2.408859 2.790855 2.431392 1.394698 0.000000 6 C 1.390118 2.440466 2.825147 2.431392 1.404080 7 C 1.493827 2.448637 3.746238 4.273600 3.818012 8 C 2.448637 1.493827 2.562600 3.818012 4.273600 9 H 3.432455 2.158443 1.088192 2.166592 3.416089 10 H 3.880202 3.394035 2.158832 1.089501 2.156469 11 H 3.394035 3.880202 3.417019 2.156469 1.089501 12 H 2.158443 3.432455 3.913318 3.416089 2.166592 13 H 2.173430 3.339668 4.523954 4.825605 4.121877 14 H 3.339668 2.173430 2.776969 4.121877 4.825605 15 S 2.547872 2.547872 3.853647 4.807321 4.807321 16 H 2.171207 3.054228 4.338677 4.871114 4.382810 17 H 3.054228 2.171207 3.109795 4.382810 4.871114 18 O 3.747952 3.747952 5.072083 6.111418 6.111418 19 O 3.138653 3.138653 4.181143 4.992856 4.992856 6 7 8 9 10 6 C 0.000000 7 C 2.562600 0.000000 8 C 3.746238 2.643184 0.000000 9 H 3.913318 4.604996 2.825982 0.000000 10 H 3.417019 5.361318 4.709577 2.486886 0.000000 11 H 2.158832 4.709577 5.361318 4.313278 2.483222 12 H 1.088192 2.825982 4.604996 5.001473 4.313278 13 H 2.776969 1.106120 3.627203 5.447102 5.892278 14 H 4.523954 3.627203 1.106120 2.662879 4.848506 15 S 3.853647 1.786191 1.786191 4.376664 5.814465 16 H 3.109795 1.106789 3.128695 5.163027 5.950700 17 H 4.338677 3.128695 1.106789 3.233016 5.231190 18 O 5.072083 2.667608 2.667608 5.482093 7.119109 19 O 4.181143 2.639355 2.639355 4.666307 5.913095 11 12 13 14 15 11 H 0.000000 12 H 2.486886 0.000000 13 H 4.848506 2.662878 0.000000 14 H 5.892278 5.447102 4.514669 0.000000 15 S 5.814465 4.376664 2.445823 2.445823 0.000000 16 H 5.231190 3.233016 1.746958 4.204653 2.441780 17 H 5.950700 5.163027 4.204653 1.746958 2.441780 18 O 7.119109 5.482093 3.231475 3.231475 1.444185 19 O 5.913095 4.666307 2.842924 2.842924 1.445176 16 17 18 19 16 H 0.000000 17 H 3.239936 0.000000 18 O 2.806733 2.806733 0.000000 19 O 3.571129 3.571129 2.488539 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4809132 0.7111597 0.6342805 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9648492847 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.948070652071E-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 0.000190072 -0.000001840 0.000938974 2 6 0.000190072 0.000001841 0.000938973 3 6 0.000404801 0.000038968 -0.000145005 4 6 0.000663724 -0.000011822 -0.001388367 5 6 0.000663724 0.000011822 -0.001388369 6 6 0.000404802 -0.000038968 -0.000145005 7 6 0.000203514 0.000136768 0.001432696 8 6 0.000203514 -0.000136767 0.001432696 9 1 0.000033496 0.000003300 -0.000013486 10 1 0.000061803 0.000004177 -0.000204496 11 1 0.000061803 -0.000004177 -0.000204496 12 1 0.000033496 -0.000003300 -0.000013486 13 1 0.000026488 -0.000041444 0.000184786 14 1 0.000026488 0.000041444 0.000184786 15 16 -0.000948130 0.000000000 0.000211110 16 1 0.000035330 0.000092135 0.000152734 17 1 0.000035330 -0.000092134 0.000152734 18 8 0.000794506 0.000000000 -0.002224164 19 8 -0.003084832 -0.000000001 0.000097386 ------------------------------------------------------------------- Cartesian Forces: Max 0.003084832 RMS 0.000693970 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 = 0.004916317 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.47723 # 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 0.704326 0.711990 -0.340863 2 6 0 0.704326 -0.711990 -0.340862 3 6 0 1.884895 -1.412435 -0.121068 4 6 0 3.067470 -0.697359 0.126960 5 6 0 3.067470 0.697359 0.126960 6 6 0 1.884895 1.412435 -0.121068 7 6 0 -0.654240 1.322566 -0.453293 8 6 0 -0.654240 -1.322566 -0.453292 9 1 0 1.891637 -2.500607 -0.117119 10 1 0 3.989259 -1.241651 0.329589 11 1 0 3.989259 1.241651 0.329588 12 1 0 1.891637 2.500607 -0.117120 13 1 0 -0.750362 2.254620 0.134776 14 1 0 -0.750362 -2.254620 0.134778 15 16 0 -1.696409 0.000000 0.141784 16 1 0 -0.893085 1.628454 -1.489948 17 1 0 -0.893085 -1.628455 -1.489947 18 8 0 -2.967799 0.000000 -0.543507 19 8 0 -1.681323 0.000000 1.586868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423981 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 C 1.493702 2.449033 3.746707 4.274098 3.818207 8 C 2.449033 1.493702 2.562354 3.818207 4.274098 9 H 3.432281 2.158453 1.088201 2.166532 3.416013 10 H 3.880335 3.394235 2.158843 1.089498 2.156505 11 H 3.394235 3.880335 3.416959 2.156505 1.089498 12 H 2.158453 3.432281 3.913050 3.416013 2.166532 13 H 2.173029 3.338133 4.522978 4.825980 4.123222 14 H 3.338132 2.173029 2.778365 4.123222 4.825980 15 S 2.550178 2.550178 3.858731 4.814673 4.814673 16 H 2.170720 3.057744 4.340277 4.869270 4.378050 17 H 3.057744 2.170720 3.104460 4.378050 4.869270 18 O 3.745997 3.745997 5.071693 6.112308 6.112308 19 O 3.148714 3.148714 4.198801 5.016839 5.016839 6 7 8 9 10 6 C 0.000000 7 C 2.562354 0.000000 8 C 3.746707 2.645132 0.000000 9 H 3.913050 4.605557 2.825294 0.000000 10 H 3.416959 5.361921 4.709727 2.486873 0.000000 11 H 2.158843 4.709727 5.361921 4.313243 2.483302 12 H 1.088201 2.825294 4.605557 5.001215 4.313243 13 H 2.778365 1.106251 3.626476 5.445714 5.892866 14 H 4.522978 3.626476 1.106251 2.665355 4.850573 15 S 3.858731 1.785893 1.785893 4.381112 5.822696 16 H 3.104460 1.106919 3.136913 5.166090 5.948571 17 H 4.340278 3.136913 1.106919 3.224901 5.224711 18 O 5.071693 2.666435 2.666435 5.481693 7.120719 19 O 4.198801 2.639382 2.639382 4.682164 5.939524 11 12 13 14 15 11 H 0.000000 12 H 2.486873 0.000000 13 H 4.850573 2.665355 0.000000 14 H 5.892866 5.445714 4.509241 0.000000 15 S 5.822696 4.381112 2.445070 2.445070 0.000000 16 H 5.224711 3.224901 1.747050 4.211694 2.441258 17 H 5.948571 5.166090 4.211694 1.747050 2.441258 18 O 7.120719 5.481693 3.234256 3.234256 1.444318 19 O 5.939524 4.682163 2.838762 2.838762 1.445163 16 17 18 19 16 H 0.000000 17 H 3.256908 0.000000 18 O 2.802151 2.802151 0.000000 19 O 3.569311 3.569311 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): 2.4834258 0.7095323 0.6326962 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8738184374 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.951581295909E-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 0.000184190 -0.000001447 0.000903424 2 6 0.000184190 0.000001447 0.000903425 3 6 0.000384303 0.000038142 -0.000144357 4 6 0.000623068 -0.000011823 -0.001341824 5 6 0.000623068 0.000011823 -0.001341824 6 6 0.000384303 -0.000038142 -0.000144358 7 6 0.000196441 0.000132556 0.001396558 8 6 0.000196441 -0.000132555 0.001396557 9 1 0.000031764 0.000003234 -0.000013442 10 1 0.000057127 0.000004133 -0.000197261 11 1 0.000057127 -0.000004134 -0.000197260 12 1 0.000031764 -0.000003234 -0.000013442 13 1 0.000025949 -0.000041963 0.000180006 14 1 0.000025949 0.000041963 0.000180006 15 16 -0.000897960 0.000000000 0.000207461 16 1 0.000033729 0.000089767 0.000150510 17 1 0.000033729 -0.000089767 0.000150510 18 8 0.000807781 0.000000000 -0.002142780 19 8 -0.002982964 -0.000000001 0.000068093 ------------------------------------------------------------------- Cartesian Forces: Max 0.002982964 RMS 0.000670784 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 = 0.005124372 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.72153 # 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 0.705585 0.711903 -0.334009 2 6 0 0.705585 -0.711903 -0.334009 3 6 0 1.887751 -1.412297 -0.122197 4 6 0 3.072235 -0.697370 0.116750 5 6 0 3.072235 0.697371 0.116750 6 6 0 1.887751 1.412297 -0.122198 7 6 0 -0.652680 1.323539 -0.442597 8 6 0 -0.652680 -1.323539 -0.442596 9 1 0 1.894475 -2.500479 -0.118362 10 1 0 3.995600 -1.241690 0.311981 11 1 0 3.995600 1.241690 0.311980 12 1 0 1.894474 2.500479 -0.118363 13 1 0 -0.748037 2.251800 0.151808 14 1 0 -0.748037 -2.251800 0.151810 15 16 0 -1.698851 0.000000 0.142332 16 1 0 -0.890266 1.637028 -1.477406 17 1 0 -0.890266 -1.637029 -1.477405 18 8 0 -2.963334 0.000000 -0.555891 19 8 0 -1.698377 0.000000 1.587487 --------------------------------------------------------------------- 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 2.791105 2.409238 1.404001 0.000000 5 C 2.409238 2.791105 2.431213 1.394741 0.000000 6 C 1.390299 2.440206 2.824594 2.431213 1.404001 7 C 1.493578 2.449429 3.747165 4.274569 3.818371 8 C 2.449429 1.493578 2.562094 3.818371 4.274569 9 H 3.432108 2.158464 1.088210 2.166472 3.415939 10 H 3.880467 3.394433 2.158853 1.089495 2.156542 11 H 3.394433 3.880467 3.416897 2.156542 1.089495 12 H 2.158464 3.432108 3.912784 3.415939 2.166472 13 H 2.172630 3.336551 4.521954 4.826315 4.124556 14 H 3.336551 2.172630 2.779788 4.124556 4.826315 15 S 2.552454 2.552454 3.863712 4.821851 4.821851 16 H 2.170243 3.061303 4.341930 4.867461 4.373295 17 H 3.061303 2.170243 3.099108 4.373295 4.867461 18 O 3.743929 3.743929 5.071065 6.112845 6.112845 19 O 3.158795 3.158795 4.216386 5.040648 5.040648 6 7 8 9 10 6 C 0.000000 7 C 2.562094 0.000000 8 C 3.747165 2.647079 0.000000 9 H 3.912784 4.606110 2.824591 0.000000 10 H 3.416897 5.362490 4.709840 2.486860 0.000000 11 H 2.158853 4.709840 5.362490 4.313207 2.483380 12 H 1.088210 2.824591 4.606110 5.000959 4.313207 13 H 2.779788 1.106381 3.625667 5.444265 5.893405 14 H 4.521954 3.625667 1.106381 2.667902 4.852635 15 S 3.863712 1.785601 1.785601 4.385470 5.830724 16 H 3.099108 1.107047 3.145193 5.169212 5.946479 17 H 4.341930 3.145193 1.107047 3.216726 5.218226 18 O 5.071065 2.665279 2.665279 5.481071 7.121921 19 O 4.216386 2.639408 2.639408 4.697968 5.965742 11 12 13 14 15 11 H 0.000000 12 H 2.486860 0.000000 13 H 4.852635 2.667902 0.000000 14 H 5.893405 5.444265 4.503601 0.000000 15 S 5.830724 4.385470 2.444328 2.444328 0.000000 16 H 5.218226 3.216726 1.747144 4.218715 2.440742 17 H 5.946479 5.169212 4.218716 1.747144 2.440742 18 O 7.121921 5.481071 3.237126 3.237126 1.444449 19 O 5.965742 4.697967 2.834594 2.834594 1.445155 16 17 18 19 16 H 0.000000 17 H 3.274058 0.000000 18 O 2.797617 2.797617 0.000000 19 O 3.567418 3.567418 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): 2.4858465 0.7079449 0.6311519 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7848573031 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.954976121873E-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 0.000178236 -0.000001092 0.000868859 2 6 0.000178236 0.000001093 0.000868858 3 6 0.000364429 0.000037325 -0.000143286 4 6 0.000584061 -0.000011864 -0.001296140 5 6 0.000584061 0.000011864 -0.001296142 6 6 0.000364429 -0.000037325 -0.000143286 7 6 0.000189426 0.000128301 0.001360305 8 6 0.000189426 -0.000128300 0.001360304 9 1 0.000030080 0.000003168 -0.000013348 10 1 0.000052663 0.000004092 -0.000190192 11 1 0.000052663 -0.000004092 -0.000190193 12 1 0.000030080 -0.000003168 -0.000013348 13 1 0.000025388 -0.000042446 0.000175160 14 1 0.000025388 0.000042446 0.000175160 15 16 -0.000849714 0.000000000 0.000203374 16 1 0.000032200 0.000087339 0.000148230 17 1 0.000032200 -0.000087338 0.000148230 18 8 0.000818818 0.000000000 -0.002062560 19 8 -0.002882070 -0.000000001 0.000040016 ------------------------------------------------------------------- Cartesian Forces: Max 0.002882070 RMS 0.000647999 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 = 0.005346058 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.96584 # 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 0.706842 0.711816 -0.327191 2 6 0 0.706842 -0.711816 -0.327190 3 6 0 1.890549 -1.412161 -0.123355 4 6 0 3.076861 -0.697383 0.106549 5 6 0 3.076861 0.697383 0.106548 6 6 0 1.890548 1.412161 -0.123356 7 6 0 -0.651122 1.324511 -0.431821 8 6 0 -0.651122 -1.324511 -0.431820 9 1 0 1.897252 -2.500353 -0.119637 10 1 0 4.001733 -1.241728 0.294416 11 1 0 4.001733 1.241728 0.294415 12 1 0 1.897252 2.500353 -0.119638 13 1 0 -0.745689 2.248872 0.168996 14 1 0 -0.745689 -2.248872 0.168997 15 16 0 -1.701233 0.000000 0.142887 16 1 0 -0.887499 1.645688 -1.464683 17 1 0 -0.887499 -1.645689 -1.464682 18 8 0 -2.958658 0.000000 -0.568231 19 8 0 -1.715422 0.000000 1.587967 --------------------------------------------------------------------- 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 C 1.493455 2.449824 3.747614 4.275015 3.818506 8 C 2.449824 1.493455 2.561820 3.818506 4.275015 9 H 3.431935 2.158476 1.088219 2.166411 3.415867 10 H 3.880597 3.394629 2.158861 1.089493 2.156579 11 H 3.394629 3.880597 3.416835 2.156579 1.089493 12 H 2.158476 3.431935 3.912521 3.415867 2.166411 13 H 2.172231 3.334924 4.520882 4.826614 4.125882 14 H 3.334924 2.172231 2.781241 4.125882 4.826614 15 S 2.554698 2.554698 3.868589 4.828856 4.828856 16 H 2.169777 3.064904 4.343633 4.865686 4.368547 17 H 3.064904 2.169777 3.093742 4.368547 4.865686 18 O 3.741747 3.741747 5.070198 6.113031 6.113031 19 O 3.168891 3.168891 4.233892 5.064278 5.064278 6 7 8 9 10 6 C 0.000000 7 C 2.561820 0.000000 8 C 3.747614 2.649022 0.000000 9 H 3.912521 4.606653 2.823876 0.000000 10 H 3.416835 5.363027 4.709918 2.486848 0.000000 11 H 2.158861 4.709918 5.363027 4.313171 2.483456 12 H 1.088219 2.823876 4.606653 5.000705 4.313171 13 H 2.781241 1.106511 3.624774 5.442755 5.893898 14 H 4.520882 3.624774 1.106511 2.670522 4.854697 15 S 3.868589 1.785315 1.785315 4.389736 5.838551 16 H 3.093742 1.107174 3.153532 5.172393 5.944425 17 H 4.343633 3.153532 1.107174 3.208494 5.211737 18 O 5.070198 2.664143 2.664143 5.480224 7.122716 19 O 4.233892 2.639432 2.639432 4.713713 5.991746 11 12 13 14 15 11 H 0.000000 12 H 2.486848 0.000000 13 H 4.854697 2.670522 0.000000 14 H 5.893898 5.442755 4.497743 0.000000 15 S 5.838551 4.389736 2.443598 2.443598 0.000000 16 H 5.211737 3.208494 1.747240 4.225709 2.440232 17 H 5.944425 5.172393 4.225709 1.747240 2.440232 18 O 7.122716 5.480224 3.240086 3.240086 1.444577 19 O 5.991746 4.713713 2.830421 2.830421 1.445149 16 17 18 19 16 H 0.000000 17 H 3.291378 0.000000 18 O 2.793137 2.793137 0.000000 19 O 3.565447 3.565447 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): 2.4881777 0.7063975 0.6296472 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6979730081 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.958257075164E-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 0.000172318 -0.000000617 0.000835237 2 6 0.000172318 0.000000618 0.000835238 3 6 0.000345013 0.000036515 -0.000141892 4 6 0.000546744 -0.000011788 -0.001251272 5 6 0.000546744 0.000011788 -0.001251271 6 6 0.000345013 -0.000036514 -0.000141893 7 6 0.000182469 0.000123992 0.001323983 8 6 0.000182469 -0.000123991 0.001323982 9 1 0.000028444 0.000003104 -0.000013213 10 1 0.000048404 0.000004054 -0.000183283 11 1 0.000048404 -0.000004054 -0.000183283 12 1 0.000028444 -0.000003104 -0.000013213 13 1 0.000024811 -0.000042893 0.000170256 14 1 0.000024811 0.000042893 0.000170256 15 16 -0.000803330 0.000000000 0.000198938 16 1 0.000030737 0.000084860 0.000145900 17 1 0.000030737 -0.000084859 0.000145900 18 8 0.000827725 0.000000000 -0.001983553 19 8 -0.002782272 -0.000000001 0.000013184 ------------------------------------------------------------------- Cartesian Forces: Max 0.002782272 RMS 0.000625618 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 = 0.005583061 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.21014 # 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 0.708096 0.711729 -0.320406 2 6 0 0.708096 -0.711729 -0.320405 3 6 0 1.893288 -1.412026 -0.124541 4 6 0 3.081346 -0.697396 0.096355 5 6 0 3.081346 0.697396 0.096355 6 6 0 1.893287 1.412026 -0.124541 7 6 0 -0.649566 1.325480 -0.420966 8 6 0 -0.649565 -1.325480 -0.420965 9 1 0 1.899969 -2.500227 -0.120942 10 1 0 4.007660 -1.241765 0.276893 11 1 0 4.007660 1.241766 0.276892 12 1 0 1.899969 2.500227 -0.120943 13 1 0 -0.743319 2.245832 0.186335 14 1 0 -0.743318 -2.245832 0.186336 15 16 0 -1.703557 0.000000 0.143447 16 1 0 -0.884782 1.654430 -1.451779 17 1 0 -0.884782 -1.654431 -1.451778 18 8 0 -2.953769 0.000000 -0.580523 19 8 0 -1.732453 0.000000 1.588306 --------------------------------------------------------------------- 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 C 1.493334 2.450219 3.748054 4.275436 3.818614 8 C 2.450219 1.493334 2.561535 3.818614 4.275436 9 H 3.431764 2.158489 1.088228 2.166350 3.415796 10 H 3.880725 3.394824 2.158867 1.089490 2.156617 11 H 3.394824 3.880725 3.416771 2.156617 1.089490 12 H 2.158489 3.431764 3.912260 3.415796 2.166350 13 H 2.171834 3.333250 4.519763 4.826878 4.127204 14 H 3.333250 2.171834 2.782727 4.127204 4.826878 15 S 2.556909 2.556909 3.873361 4.835688 4.835688 16 H 2.169321 3.068546 4.345387 4.863947 4.363807 17 H 3.068546 2.169321 3.088364 4.363807 4.863948 18 O 3.739448 3.739448 5.069092 6.112867 6.112867 19 O 3.178996 3.178996 4.251313 5.087725 5.087725 6 7 8 9 10 6 C 0.000000 7 C 2.561535 0.000000 8 C 3.748054 2.650960 0.000000 9 H 3.912260 4.607187 2.823149 0.000000 10 H 3.416771 5.363535 4.709964 2.486837 0.000000 11 H 2.158867 4.709964 5.363535 4.313136 2.483531 12 H 1.088228 2.823149 4.607187 5.000454 4.313136 13 H 2.782727 1.106640 3.623793 5.441183 5.894348 14 H 4.519763 3.623793 1.106640 2.673220 4.856763 15 S 3.873361 1.785037 1.785037 4.393909 5.846177 16 H 3.088364 1.107299 3.161925 5.175630 5.942411 17 H 4.345387 3.161925 1.107299 3.200209 5.205246 18 O 5.069092 2.663026 2.663026 5.479153 7.123106 19 O 4.251313 2.639453 2.639453 4.729393 6.017532 11 12 13 14 15 11 H 0.000000 12 H 2.486837 0.000000 13 H 4.856763 2.673220 0.000000 14 H 5.894348 5.441182 4.491664 0.000000 15 S 5.846177 4.393909 2.442879 2.442879 0.000000 16 H 5.205246 3.200209 1.747337 4.232668 2.439729 17 H 5.942411 5.175630 4.232668 1.747337 2.439729 18 O 7.123106 5.479153 3.243135 3.243135 1.444702 19 O 6.017532 4.729393 2.826247 2.826247 1.445147 16 17 18 19 16 H 0.000000 17 H 3.308862 0.000000 18 O 2.788715 2.788715 0.000000 19 O 3.563398 3.563398 2.489062 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4904214 0.7048897 0.6281819 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6131720076 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.961426103117E-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 0.000166372 -0.000000176 0.000802499 2 6 0.000166372 0.000000176 0.000802498 3 6 0.000326227 0.000035714 -0.000140193 4 6 0.000510981 -0.000011745 -0.001207216 5 6 0.000510982 0.000011744 -0.001207219 6 6 0.000326227 -0.000035714 -0.000140194 7 6 0.000175585 0.000119651 0.001287632 8 6 0.000175585 -0.000119651 0.001287632 9 1 0.000026859 0.000003039 -0.000013043 10 1 0.000044342 0.000004016 -0.000176523 11 1 0.000044342 -0.000004017 -0.000176523 12 1 0.000026859 -0.000003039 -0.000013043 13 1 0.000024218 -0.000043303 0.000165301 14 1 0.000024218 0.000043303 0.000165301 15 16 -0.000758757 0.000000000 0.000194227 16 1 0.000029337 0.000082331 0.000143522 17 1 0.000029337 -0.000082331 0.000143521 18 8 0.000834579 0.000000000 -0.001905823 19 8 -0.002683665 -0.000000001 -0.000012358 ------------------------------------------------------------------- Cartesian Forces: Max 0.002683665 RMS 0.000603645 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 = 0.005835938 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.45445 # 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 0.709345 0.711642 -0.313653 2 6 0 0.709345 -0.711642 -0.313653 3 6 0 1.895967 -1.411892 -0.125752 4 6 0 3.085693 -0.697409 0.086170 5 6 0 3.085693 0.697410 0.086170 6 6 0 1.895967 1.411892 -0.125753 7 6 0 -0.648011 1.326445 -0.410034 8 6 0 -0.648011 -1.326445 -0.410033 9 1 0 1.902624 -2.500103 -0.122275 10 1 0 4.013383 -1.241801 0.259412 11 1 0 4.013382 1.241802 0.259411 12 1 0 1.902624 2.500103 -0.122277 13 1 0 -0.740927 2.242680 0.203821 14 1 0 -0.740927 -2.242679 0.203822 15 16 0 -1.705821 0.000000 0.144013 16 1 0 -0.882115 1.663251 -1.438695 17 1 0 -0.882115 -1.663252 -1.438694 18 8 0 -2.948670 0.000000 -0.592766 19 8 0 -1.749469 0.000000 1.588502 --------------------------------------------------------------------- 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 C 1.493214 2.450613 3.748484 4.275834 3.818698 8 C 2.450613 1.493214 2.561238 3.818698 4.275834 9 H 3.431595 2.158502 1.088237 2.166288 3.415727 10 H 3.880852 3.395016 2.158873 1.089488 2.156655 11 H 3.395016 3.880852 3.416708 2.156655 1.089488 12 H 2.158502 3.431595 3.912002 3.415727 2.166288 13 H 2.171438 3.331529 4.518597 4.827109 4.128525 14 H 3.331529 2.171438 2.784248 4.128525 4.827109 15 S 2.559086 2.559086 3.878027 4.842348 4.842348 16 H 2.168876 3.072227 4.347190 4.862246 4.359078 17 H 3.072227 2.168876 3.082975 4.359078 4.862246 18 O 3.737032 3.737032 5.067745 6.112353 6.112353 19 O 3.189106 3.189106 4.268643 5.110985 5.110985 6 7 8 9 10 6 C 0.000000 7 C 2.561238 0.000000 8 C 3.748484 2.652890 0.000000 9 H 3.912002 4.607712 2.822413 0.000000 10 H 3.416708 5.364013 4.709980 2.486827 0.000000 11 H 2.158873 4.709980 5.364013 4.313101 2.483603 12 H 1.088237 2.822413 4.607712 5.000206 4.313101 13 H 2.784248 1.106768 3.622720 5.439548 5.894757 14 H 4.518597 3.622720 1.106768 2.675998 4.858838 15 S 3.878027 1.784765 1.784765 4.397988 5.853604 16 H 3.082975 1.107424 3.170368 5.178923 5.940437 17 H 4.347190 3.170368 1.107424 3.191872 5.198758 18 O 5.067745 2.661931 2.661931 5.477858 7.123092 19 O 4.268643 2.639472 2.639472 4.745003 6.043096 11 12 13 14 15 11 H 0.000000 12 H 2.486827 0.000000 13 H 4.858838 2.675998 0.000000 14 H 5.894757 5.439548 4.485359 0.000000 15 S 5.853604 4.397988 2.442173 2.442173 0.000000 16 H 5.198758 3.191872 1.747435 4.239586 2.439233 17 H 5.940437 5.178923 4.239586 1.747435 2.439233 18 O 7.123092 5.477858 3.246273 3.246273 1.444824 19 O 6.043096 4.745003 2.822075 2.822075 1.445149 16 17 18 19 16 H 0.000000 17 H 3.326502 0.000000 18 O 2.784358 2.784358 0.000000 19 O 3.561268 3.561268 2.489179 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4925796 0.7034216 0.6267557 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5304595298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.964485154024E-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 0.000160439 0.000000279 0.000770613 2 6 0.000160439 -0.000000279 0.000770615 3 6 0.000308022 0.000034922 -0.000138240 4 6 0.000476759 -0.000011685 -0.001163959 5 6 0.000476759 0.000011685 -0.001163957 6 6 0.000308022 -0.000034922 -0.000138241 7 6 0.000168782 0.000115286 0.001251288 8 6 0.000168782 -0.000115285 0.001251287 9 1 0.000025325 0.000002976 -0.000012844 10 1 0.000040472 0.000003981 -0.000169909 11 1 0.000040472 -0.000003981 -0.000169908 12 1 0.000025325 -0.000002976 -0.000012844 13 1 0.000023614 -0.000043674 0.000160302 14 1 0.000023614 0.000043675 0.000160302 15 16 -0.000715950 0.000000000 0.000189299 16 1 0.000027998 0.000079758 0.000141099 17 1 0.000027998 -0.000079758 0.000141099 18 8 0.000839463 0.000000000 -0.001829415 19 8 -0.002586332 -0.000000001 -0.000036587 ------------------------------------------------------------------- Cartesian Forces: Max 0.002586332 RMS 0.000582079 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 = 0.006105957 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.69875 # 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 0.710589 0.711556 -0.306933 2 6 0 0.710589 -0.711556 -0.306933 3 6 0 1.898586 -1.411760 -0.126989 4 6 0 3.089900 -0.697424 0.075994 5 6 0 3.089900 0.697424 0.075994 6 6 0 1.898586 1.411760 -0.126990 7 6 0 -0.646460 1.327405 -0.399026 8 6 0 -0.646460 -1.327406 -0.399025 9 1 0 1.905216 -2.499980 -0.123635 10 1 0 4.018902 -1.241837 0.241972 11 1 0 4.018902 1.241837 0.241972 12 1 0 1.905216 2.499980 -0.123636 13 1 0 -0.738516 2.239411 0.221450 14 1 0 -0.738515 -2.239411 0.221451 15 16 0 -1.708026 0.000000 0.144583 16 1 0 -0.879496 1.672146 -1.425430 17 1 0 -0.879496 -1.672147 -1.425429 18 8 0 -2.943360 0.000000 -0.604956 19 8 0 -1.766464 0.000000 1.588554 --------------------------------------------------------------------- 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 2.823521 2.430862 1.403820 7 C 1.493096 2.451005 3.748905 4.276209 3.818758 8 C 2.451005 1.493096 2.560933 3.818758 4.276209 9 H 3.431427 2.158517 1.088245 2.166227 3.415659 10 H 3.880976 3.395207 2.158876 1.089485 2.156693 11 H 3.395207 3.880976 3.416643 2.156693 1.089485 12 H 2.158517 3.431427 3.911748 3.415659 2.166227 13 H 2.171045 3.329759 4.517385 4.827310 4.129849 14 H 3.329759 2.171045 2.785807 4.129849 4.827310 15 S 2.561226 2.561226 3.882585 4.848836 4.848836 16 H 2.168442 3.075946 4.349042 4.860581 4.354362 17 H 3.075946 2.168442 3.077578 4.354362 4.860581 18 O 3.734497 3.734497 5.066158 6.111491 6.111491 19 O 3.199215 3.199215 4.285877 5.134054 5.134054 6 7 8 9 10 6 C 0.000000 7 C 2.560933 0.000000 8 C 3.748905 2.654811 0.000000 9 H 3.911748 4.608229 2.821670 0.000000 10 H 3.416643 5.364465 4.709968 2.486818 0.000000 11 H 2.158876 4.709968 5.364465 4.313066 2.483674 12 H 1.088245 2.821670 4.608229 4.999961 4.313066 13 H 2.785807 1.106896 3.621553 5.437852 5.895128 14 H 4.517385 3.621553 1.106896 2.678861 4.860925 15 S 3.882585 1.784499 1.784499 4.401972 5.860832 16 H 3.077578 1.107546 3.178856 5.182271 5.938504 17 H 4.349042 3.178856 1.107546 3.183488 5.192273 18 O 5.066158 2.660857 2.660857 5.476336 7.122677 19 O 4.285877 2.639486 2.639486 4.760539 6.068435 11 12 13 14 15 11 H 0.000000 12 H 2.486818 0.000000 13 H 4.860925 2.678861 0.000000 14 H 5.895128 5.437852 4.478822 0.000000 15 S 5.860832 4.401972 2.441480 2.441480 0.000000 16 H 5.192273 3.183488 1.747535 4.246454 2.438745 17 H 5.938504 5.182271 4.246454 1.747535 2.438745 18 O 7.122677 5.476336 3.249500 3.249500 1.444942 19 O 6.068434 4.760538 2.817909 2.817909 1.445154 16 17 18 19 16 H 0.000000 17 H 3.344293 0.000000 18 O 2.780069 2.780069 0.000000 19 O 3.559057 3.559057 2.489291 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4946542 0.7019929 0.6253684 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4498400636 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967436175133E-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 0.000154530 0.000000739 0.000739555 2 6 0.000154530 -0.000000739 0.000739553 3 6 0.000290407 0.000034142 -0.000136064 4 6 0.000444030 -0.000011620 -0.001121484 5 6 0.000444031 0.000011619 -0.001121488 6 6 0.000290407 -0.000034142 -0.000136064 7 6 0.000162067 0.000110907 0.001214982 8 6 0.000162067 -0.000110906 0.001214982 9 1 0.000023841 0.000002914 -0.000012621 10 1 0.000036787 0.000003946 -0.000163435 11 1 0.000036787 -0.000003946 -0.000163437 12 1 0.000023841 -0.000002914 -0.000012622 13 1 0.000023000 -0.000044006 0.000155265 14 1 0.000023000 0.000044006 0.000155265 15 16 -0.000674863 0.000000000 0.000184199 16 1 0.000026716 0.000077146 0.000138635 17 1 0.000026716 -0.000077146 0.000138635 18 8 0.000842449 0.000000000 -0.001754368 19 8 -0.002490343 -0.000000001 -0.000059487 ------------------------------------------------------------------- Cartesian Forces: Max 0.002490343 RMS 0.000560921 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 = 0.006394175 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.94306 # 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 0.711827 0.711470 -0.300245 2 6 0 0.711827 -0.711470 -0.300245 3 6 0 1.901143 -1.411630 -0.128250 4 6 0 3.093969 -0.697439 0.065827 5 6 0 3.093969 0.697439 0.065827 6 6 0 1.901143 1.411630 -0.128251 7 6 0 -0.644912 1.328360 -0.387943 8 6 0 -0.644912 -1.328360 -0.387942 9 1 0 1.907744 -2.499859 -0.125020 10 1 0 4.024220 -1.241871 0.224574 11 1 0 4.024219 1.241872 0.224573 12 1 0 1.907744 2.499859 -0.125021 13 1 0 -0.736085 2.236025 0.239218 14 1 0 -0.736085 -2.236025 0.239219 15 16 0 -1.710173 0.000000 0.145156 16 1 0 -0.876926 1.681112 -1.411985 17 1 0 -0.876926 -1.681113 -1.411984 18 8 0 -2.937840 0.000000 -0.617091 19 8 0 -1.783435 0.000000 1.588459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422940 0.000000 3 C 2.439592 1.390783 0.000000 4 C 2.791708 2.410147 1.403770 0.000000 5 C 2.410147 2.791708 2.430777 1.394878 0.000000 6 C 1.390783 2.439592 2.823261 2.430777 1.403770 7 C 1.492979 2.451395 3.749317 4.276564 3.818796 8 C 2.451395 1.492979 2.560619 3.818796 4.276564 9 H 3.431262 2.158531 1.088254 2.166165 3.415592 10 H 3.881098 3.395394 2.158879 1.089483 2.156732 11 H 3.395394 3.881098 3.416579 2.156732 1.089483 12 H 2.158531 3.431262 3.911496 3.415592 2.166165 13 H 2.170654 3.327941 4.516126 4.827483 4.131177 14 H 3.327941 2.170654 2.787405 4.131177 4.827483 15 S 2.563329 2.563329 3.887036 4.855151 4.855151 16 H 2.168019 3.079700 4.350942 4.858955 4.349661 17 H 3.079700 2.168019 3.072175 4.349661 4.858955 18 O 3.731843 3.731843 5.064328 6.110280 6.110280 19 O 3.209319 3.209319 4.303012 5.156928 5.156928 6 7 8 9 10 6 C 0.000000 7 C 2.560619 0.000000 8 C 3.749317 2.656720 0.000000 9 H 3.911496 4.608735 2.820920 0.000000 10 H 3.416579 5.364891 4.709930 2.486809 0.000000 11 H 2.158879 4.709930 5.364891 4.313031 2.483743 12 H 1.088254 2.820920 4.608735 4.999719 4.313031 13 H 2.787405 1.107022 3.620287 5.436092 5.895462 14 H 4.516126 3.620287 1.107022 2.681811 4.863029 15 S 3.887036 1.784241 1.784241 4.405861 5.867862 16 H 3.072175 1.107667 3.187384 5.185671 5.936614 17 H 4.350942 3.187384 1.107667 3.175060 5.185796 18 O 5.064328 2.659806 2.659806 5.474588 7.121862 19 O 4.303012 2.639496 2.639496 4.775994 6.093544 11 12 13 14 15 11 H 0.000000 12 H 2.486809 0.000000 13 H 4.863029 2.681811 0.000000 14 H 5.895462 5.436092 4.472050 0.000000 15 S 5.867862 4.405861 2.440799 2.440799 0.000000 16 H 5.185796 3.175060 1.747636 4.253266 2.438263 17 H 5.936614 5.185671 4.253266 1.747636 2.438263 18 O 7.121862 5.474588 3.252814 3.252814 1.445057 19 O 6.093544 4.775993 2.813752 2.813752 1.445161 16 17 18 19 16 H 0.000000 17 H 3.362226 0.000000 18 O 2.775854 2.775854 0.000000 19 O 3.556763 3.556763 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): 2.4966470 0.7006036 0.6240198 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3713174073 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.970281110372E-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 0.000148659 0.000001205 0.000709297 2 6 0.000148658 -0.000001204 0.000709300 3 6 0.000273378 0.000033371 -0.000133691 4 6 0.000412760 -0.000011543 -0.001079797 5 6 0.000412759 0.000011543 -0.001079792 6 6 0.000273378 -0.000033371 -0.000133693 7 6 0.000155446 0.000106524 0.001178746 8 6 0.000155446 -0.000106523 0.001178746 9 1 0.000022409 0.000002852 -0.000012379 10 1 0.000033283 0.000003912 -0.000157103 11 1 0.000033282 -0.000003912 -0.000157101 12 1 0.000022409 -0.000002852 -0.000012379 13 1 0.000022378 -0.000044296 0.000150196 14 1 0.000022378 0.000044296 0.000150196 15 16 -0.000635457 0.000000000 0.000178966 16 1 0.000025488 0.000074498 0.000136131 17 1 0.000025489 -0.000074498 0.000136131 18 8 0.000843610 0.000000000 -0.001680718 19 8 -0.002395754 -0.000000001 -0.000081056 ------------------------------------------------------------------- Cartesian Forces: Max 0.002395754 RMS 0.000540170 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 = 0.006701931 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.18736 # 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 0.713058 0.711385 -0.293589 2 6 0 0.713058 -0.711385 -0.293588 3 6 0 1.903638 -1.411502 -0.129535 4 6 0 3.097900 -0.697454 0.055670 5 6 0 3.097900 0.697455 0.055670 6 6 0 1.903637 1.411502 -0.129536 7 6 0 -0.643368 1.329307 -0.376787 8 6 0 -0.643367 -1.329307 -0.376786 9 1 0 1.910208 -2.499740 -0.126429 10 1 0 4.029337 -1.241905 0.207217 11 1 0 4.029337 1.241906 0.207216 12 1 0 1.910207 2.499740 -0.126430 13 1 0 -0.733636 2.232518 0.257120 14 1 0 -0.733636 -2.232518 0.257121 15 16 0 -1.712260 0.000000 0.145733 16 1 0 -0.874402 1.690146 -1.398358 17 1 0 -0.874402 -1.690147 -1.398357 18 8 0 -2.932111 0.000000 -0.629169 19 8 0 -1.800380 0.000000 1.588216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422770 0.000000 3 C 2.439476 1.390883 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 1.390883 2.439476 2.823004 2.430692 1.403719 7 C 1.492863 2.451782 3.749721 4.276899 3.818814 8 C 2.451782 1.492863 2.560298 3.818814 4.276899 9 H 3.431098 2.158547 1.088262 2.166104 3.415527 10 H 3.881218 3.395580 2.158880 1.089480 2.156770 11 H 3.395580 3.881218 3.416514 2.156770 1.089480 12 H 2.158547 3.431098 3.911249 3.415527 2.166104 13 H 2.170265 3.326074 4.514820 4.827628 4.132514 14 H 3.326074 2.170265 2.789047 4.132514 4.827628 15 S 2.565393 2.565393 3.891378 4.861295 4.861295 16 H 2.167607 3.083488 4.352889 4.857368 4.344976 17 H 3.083488 2.167607 3.066767 4.344976 4.857368 18 O 3.729067 3.729067 5.062256 6.108722 6.108722 19 O 3.219414 3.219414 4.320041 5.179603 5.179603 6 7 8 9 10 6 C 0.000000 7 C 2.560298 0.000000 8 C 3.749721 2.658615 0.000000 9 H 3.911249 4.609233 2.820166 0.000000 10 H 3.416514 5.365292 4.709869 2.486801 0.000000 11 H 2.158880 4.709869 5.365292 4.312997 2.483811 12 H 1.088262 2.820166 4.609233 4.999480 4.312997 13 H 2.789047 1.107148 3.618921 5.434270 5.895763 14 H 4.514820 3.618921 1.107148 2.684851 4.865153 15 S 3.891378 1.783989 1.783989 4.409653 5.874695 16 H 3.066767 1.107786 3.195949 5.189124 5.934767 17 H 4.352889 3.195949 1.107786 3.166591 5.179329 18 O 5.062256 2.658778 2.658778 5.472613 7.120648 19 O 4.320041 2.639502 2.639502 4.791364 6.118422 11 12 13 14 15 11 H 0.000000 12 H 2.486801 0.000000 13 H 4.865153 2.684851 0.000000 14 H 5.895763 5.434270 4.465036 0.000000 15 S 5.874695 4.409653 2.440133 2.440133 0.000000 16 H 5.179329 3.166591 1.747739 4.260014 2.437790 17 H 5.934767 5.189124 4.260014 1.747739 2.437790 18 O 7.120648 5.472613 3.256215 3.256215 1.445168 19 O 6.118422 4.791364 2.809608 2.809608 1.445172 16 17 18 19 16 H 0.000000 17 H 3.380293 0.000000 18 O 2.771717 2.771717 0.000000 19 O 3.554386 3.554386 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): 2.4985598 0.6992535 0.6227096 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2948953132 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973021898752E-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 0.000142846 0.000001694 0.000679829 2 6 0.000142847 -0.000001693 0.000679824 3 6 0.000256908 0.000032608 -0.000131149 4 6 0.000382922 -0.000011431 -0.001038876 5 6 0.000382924 0.000011431 -0.001038884 6 6 0.000256908 -0.000032608 -0.000131149 7 6 0.000148929 0.000102149 0.001142609 8 6 0.000148929 -0.000102148 0.001142609 9 1 0.000021026 0.000002792 -0.000012117 10 1 0.000029959 0.000003877 -0.000150903 11 1 0.000029959 -0.000003877 -0.000150905 12 1 0.000021027 -0.000002792 -0.000012118 13 1 0.000021749 -0.000044544 0.000145100 14 1 0.000021749 0.000044544 0.000145099 15 16 -0.000597728 0.000000000 0.000173619 16 1 0.000024316 0.000071820 0.000133589 17 1 0.000024316 -0.000071819 0.000133589 18 8 0.000843029 0.000000000 -0.001608482 19 8 -0.002302615 -0.000000001 -0.000101285 ------------------------------------------------------------------- Cartesian Forces: Max 0.002302615 RMS 0.000519826 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 = 0.007030372 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.43167 # 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 0.714281 0.711300 -0.286963 2 6 0 0.714281 -0.711301 -0.286962 3 6 0 1.906069 -1.411376 -0.130843 4 6 0 3.101693 -0.697470 0.045523 5 6 0 3.101693 0.697471 0.045522 6 6 0 1.906069 1.411376 -0.130844 7 6 0 -0.641827 1.330247 -0.365559 8 6 0 -0.641827 -1.330247 -0.365558 9 1 0 1.912606 -2.499623 -0.127860 10 1 0 4.034255 -1.241938 0.189902 11 1 0 4.034255 1.241938 0.189901 12 1 0 1.912606 2.499623 -0.127861 13 1 0 -0.731170 2.228889 0.275152 14 1 0 -0.731170 -2.228889 0.275154 15 16 0 -1.714288 0.000000 0.146313 16 1 0 -0.871926 1.699243 -1.384551 17 1 0 -0.871926 -1.699244 -1.384550 18 8 0 -2.926173 0.000000 -0.641187 19 8 0 -1.817294 0.000000 1.587824 --------------------------------------------------------------------- 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 C 1.492750 2.452167 3.750115 4.277215 3.818813 8 C 2.452167 1.492750 2.559970 3.818813 4.277215 9 H 3.430936 2.158562 1.088271 2.166043 3.415464 10 H 3.881335 3.395762 2.158880 1.089478 2.156808 11 H 3.395762 3.881336 3.416450 2.156808 1.089478 12 H 2.158562 3.430936 3.911005 3.415464 2.166043 13 H 2.169880 3.324157 4.513468 4.827748 4.133862 14 H 3.324157 2.169880 2.790733 4.133862 4.827748 15 S 2.567416 2.567416 3.895611 4.867268 4.867268 16 H 2.167207 3.087309 4.354881 4.855821 4.340312 17 H 3.087309 2.167207 3.061356 4.340312 4.855821 18 O 3.726169 3.726169 5.059940 6.106817 6.106817 19 O 3.229496 3.229496 4.336960 5.202075 5.202075 6 7 8 9 10 6 C 0.000000 7 C 2.559970 0.000000 8 C 3.750115 2.660493 0.000000 9 H 3.911005 4.609721 2.819409 0.000000 10 H 3.416450 5.365670 4.709785 2.486793 0.000000 11 H 2.158880 4.709785 5.365670 4.312963 2.483876 12 H 1.088271 2.819409 4.609721 4.999245 4.312963 13 H 2.790733 1.107272 3.617449 5.432384 5.896032 14 H 4.513468 3.617449 1.107272 2.687986 4.867301 15 S 3.895611 1.783744 1.783744 4.413348 5.881331 16 H 3.061356 1.107903 3.204544 5.192626 5.932964 17 H 4.354881 3.204544 1.107903 3.158083 5.172875 18 O 5.059940 2.657774 2.657774 5.470411 7.119037 19 O 4.336960 2.639504 2.639504 4.806645 6.143063 11 12 13 14 15 11 H 0.000000 12 H 2.486793 0.000000 13 H 4.867301 2.687986 0.000000 14 H 5.896031 5.432384 4.457778 0.000000 15 S 5.881331 4.413348 2.439481 2.439481 0.000000 16 H 5.172875 3.158083 1.747842 4.266692 2.437324 17 H 5.932964 5.192626 4.266692 1.747842 2.437324 18 O 7.119037 5.470411 3.259703 3.259703 1.445276 19 O 6.143063 4.806645 2.805479 2.805479 1.445186 16 17 18 19 16 H 0.000000 17 H 3.398488 0.000000 18 O 2.767662 2.767662 0.000000 19 O 3.551924 3.551924 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): 2.5003943 0.6979425 0.6214377 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2205760989 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.975660471198E-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 0.000137080 0.000002164 0.000651124 2 6 0.000137080 -0.000002164 0.000651129 3 6 0.000241052 0.000031862 -0.000128443 4 6 0.000354453 -0.000011339 -0.000998745 5 6 0.000354452 0.000011339 -0.000998739 6 6 0.000241053 -0.000031862 -0.000128446 7 6 0.000142514 0.000097787 0.001106592 8 6 0.000142513 -0.000097785 0.001106591 9 1 0.000019698 0.000002733 -0.000011843 10 1 0.000026799 0.000003845 -0.000144843 11 1 0.000026798 -0.000003845 -0.000144841 12 1 0.000019697 -0.000002733 -0.000011842 13 1 0.000021115 -0.000044747 0.000139985 14 1 0.000021115 0.000044748 0.000139985 15 16 -0.000561566 -0.000000001 0.000168201 16 1 0.000023193 0.000069112 0.000131011 17 1 0.000023193 -0.000069113 0.000131012 18 8 0.000840735 0.000000000 -0.001537702 19 8 -0.002210975 0.000000000 -0.000120187 ------------------------------------------------------------------- Cartesian Forces: Max 0.002210975 RMS 0.000499886 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 = 0.007381829 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.67597 # 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 0.715496 0.711217 -0.280368 2 6 0 0.715496 -0.711217 -0.280367 3 6 0 1.908436 -1.411252 -0.132173 4 6 0 3.105348 -0.697487 0.035386 5 6 0 3.105348 0.697487 0.035385 6 6 0 1.908436 1.411252 -0.132173 7 6 0 -0.640291 1.331177 -0.354260 8 6 0 -0.640291 -1.331177 -0.354259 9 1 0 1.914938 -2.499507 -0.129313 10 1 0 4.038976 -1.241970 0.172628 11 1 0 4.038975 1.241970 0.172628 12 1 0 1.914938 2.499507 -0.129314 13 1 0 -0.728688 2.225135 0.293310 14 1 0 -0.728688 -2.225135 0.293312 15 16 0 -1.716257 0.000000 0.146895 16 1 0 -0.869495 1.708400 -1.370564 17 1 0 -0.869495 -1.708401 -1.370563 18 8 0 -2.920028 0.000000 -0.653141 19 8 0 -1.834174 0.000000 1.587280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422434 0.000000 3 C 2.439250 1.391084 0.000000 4 C 2.792049 2.410660 1.403615 0.000000 5 C 2.410660 2.792049 2.430525 1.394974 0.000000 6 C 1.391084 2.439250 2.822504 2.430525 1.403615 7 C 1.492638 2.452548 3.750500 4.277512 3.818796 8 C 2.452548 1.492638 2.559638 3.818796 4.277512 9 H 3.430777 2.158578 1.088279 2.165983 3.415403 10 H 3.881451 3.395942 2.158879 1.089476 2.156847 11 H 3.395942 3.881451 3.416385 2.156847 1.089476 12 H 2.158578 3.430777 3.910766 3.415403 2.165983 13 H 2.169498 3.322189 4.512070 4.827844 4.135223 14 H 3.322189 2.169498 2.792466 4.135223 4.827844 15 S 2.569398 2.569398 3.899732 4.873069 4.873069 16 H 2.166818 3.091161 4.356919 4.854314 4.335668 17 H 3.091161 2.166818 3.055946 4.335668 4.854314 18 O 3.723147 3.723147 5.057381 6.104565 6.104565 19 O 3.239561 3.239561 4.353766 5.224341 5.224341 6 7 8 9 10 6 C 0.000000 7 C 2.559638 0.000000 8 C 3.750500 2.662353 0.000000 9 H 3.910766 4.610199 2.818651 0.000000 10 H 3.416385 5.366026 4.709682 2.486786 0.000000 11 H 2.158879 4.709682 5.366026 4.312929 2.483940 12 H 1.088279 2.818651 4.610199 4.999015 4.312929 13 H 2.792466 1.107395 3.615870 5.430434 5.896270 14 H 4.512070 3.615870 1.107395 2.691217 4.869476 15 S 3.899732 1.783505 1.783505 4.416945 5.887772 16 H 3.055946 1.108018 3.213166 5.196177 5.931206 17 H 4.356919 3.213166 1.108018 3.149542 5.166438 18 O 5.057381 2.656795 2.656795 5.467982 7.117030 19 O 4.353766 2.639501 2.639501 4.821833 6.167464 11 12 13 14 15 11 H 0.000000 12 H 2.486786 0.000000 13 H 4.869476 2.691217 0.000000 14 H 5.896270 5.430434 4.450271 0.000000 15 S 5.887772 4.416945 2.438843 2.438843 0.000000 16 H 5.166438 3.149542 1.747947 4.273290 2.436867 17 H 5.931206 5.196177 4.273290 1.747947 2.436867 18 O 7.117030 5.467982 3.263276 3.263276 1.445380 19 O 6.167464 4.821832 2.801371 2.801371 1.445203 16 17 18 19 16 H 0.000000 17 H 3.416802 0.000000 18 O 2.763695 2.763695 0.000000 19 O 3.549377 3.549377 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): 2.5021523 0.6966704 0.6202038 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1483627061 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.978198748712E-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 0.000131383 0.000002633 0.000623184 2 6 0.000131383 -0.000002634 0.000623181 3 6 0.000225777 0.000031130 -0.000125598 4 6 0.000327329 -0.000011242 -0.000959373 5 6 0.000327330 0.000011242 -0.000959380 6 6 0.000225777 -0.000031130 -0.000125597 7 6 0.000136208 0.000093449 0.001070721 8 6 0.000136208 -0.000093449 0.001070722 9 1 0.000018419 0.000002674 -0.000011554 10 1 0.000023801 0.000003813 -0.000138914 11 1 0.000023802 -0.000003813 -0.000138916 12 1 0.000018419 -0.000002674 -0.000011555 13 1 0.000020477 -0.000044907 0.000134855 14 1 0.000020477 0.000044906 0.000134854 15 16 -0.000526968 0.000000001 0.000162728 16 1 0.000022120 0.000066383 0.000128399 17 1 0.000022119 -0.000066381 0.000128398 18 8 0.000836805 0.000000000 -0.001468390 19 8 -0.002120867 -0.000000001 -0.000137766 ------------------------------------------------------------------- Cartesian Forces: Max 0.002120867 RMS 0.000480348 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 = 0.007757578 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.92027 # 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 0.716701 0.711135 -0.273803 2 6 0 0.716701 -0.711135 -0.273802 3 6 0 1.910738 -1.411130 -0.133524 4 6 0 3.108866 -0.697503 0.025260 5 6 0 3.108866 0.697504 0.025259 6 6 0 1.910738 1.411130 -0.133525 7 6 0 -0.638760 1.332096 -0.342892 8 6 0 -0.638760 -1.332097 -0.342891 9 1 0 1.917203 -2.499394 -0.130787 10 1 0 4.043499 -1.242001 0.155396 11 1 0 4.043499 1.242001 0.155396 12 1 0 1.917203 2.499394 -0.130788 13 1 0 -0.726191 2.221255 0.311589 14 1 0 -0.726191 -2.221255 0.311590 15 16 0 -1.718167 0.000000 0.147480 16 1 0 -0.867110 1.717613 -1.356396 17 1 0 -0.867110 -1.717614 -1.356395 18 8 0 -2.913675 0.000000 -0.665031 19 8 0 -1.851017 0.000000 1.586584 --------------------------------------------------------------------- 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 C 1.492529 2.452925 3.750876 4.277793 3.818762 8 C 2.452925 1.492529 2.559301 3.818762 4.277793 9 H 3.430620 2.158594 1.088287 2.165923 3.415343 10 H 3.881564 3.396118 2.158877 1.089474 2.156885 11 H 3.396118 3.881564 3.416321 2.156885 1.089474 12 H 2.158594 3.430620 3.910531 3.415343 2.165923 13 H 2.169121 3.320170 4.510625 4.827918 4.136600 14 H 3.320170 2.169121 2.794248 4.136600 4.827918 15 S 2.571337 2.571337 3.903742 4.878698 4.878698 16 H 2.166440 3.095041 4.359001 4.852849 4.331048 17 H 3.095041 2.166440 3.050538 4.331048 4.852849 18 O 3.720000 3.720000 5.054577 6.101968 6.101968 19 O 3.249604 3.249604 4.370453 5.246397 5.246397 6 7 8 9 10 6 C 0.000000 7 C 2.559301 0.000000 8 C 3.750876 2.664193 0.000000 9 H 3.910531 4.610668 2.817893 0.000000 10 H 3.416321 5.366360 4.709561 2.486780 0.000000 11 H 2.158877 4.709561 5.366360 4.312896 2.484002 12 H 1.088287 2.817893 4.610668 4.998788 4.312896 13 H 2.794248 1.107517 3.614180 5.428421 5.896480 14 H 4.510625 3.614180 1.107517 2.694548 4.871681 15 S 3.903742 1.783274 1.783274 4.420443 5.894017 16 H 3.050538 1.108132 3.221810 5.199775 5.929495 17 H 4.359001 3.221810 1.108132 3.140970 5.160020 18 O 5.054577 2.655841 2.655841 5.465324 7.114629 19 O 4.370453 2.639493 2.639493 4.836922 6.191622 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 4.871681 2.694548 0.000000 14 H 5.896480 5.428421 4.442510 0.000000 15 S 5.894017 4.420443 2.438221 2.438221 0.000000 16 H 5.160020 3.140970 1.748052 4.279803 2.436418 17 H 5.929495 5.199775 4.279803 1.748052 2.436418 18 O 7.114629 5.465324 3.266932 3.266932 1.445480 19 O 6.191622 4.836922 2.797287 2.797287 1.445223 16 17 18 19 16 H 0.000000 17 H 3.435226 0.000000 18 O 2.759820 2.759820 0.000000 19 O 3.546744 3.546744 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): 2.5038354 0.6954373 0.6190078 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0782573537 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.980638638969E-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 0.000125764 0.000003107 0.000595979 2 6 0.000125763 -0.000003106 0.000595982 3 6 0.000211077 0.000030412 -0.000122620 4 6 0.000301520 -0.000011135 -0.000920785 5 6 0.000301519 0.000011135 -0.000920779 6 6 0.000211078 -0.000030412 -0.000122623 7 6 0.000130015 0.000089145 0.001035019 8 6 0.000130014 -0.000089144 0.001035017 9 1 0.000017191 0.000002617 -0.000011256 10 1 0.000020964 0.000003781 -0.000133119 11 1 0.000020964 -0.000003781 -0.000133118 12 1 0.000017191 -0.000002617 -0.000011255 13 1 0.000019836 -0.000045018 0.000129713 14 1 0.000019836 0.000045019 0.000129714 15 16 -0.000493902 0.000000000 0.000157216 16 1 0.000021094 0.000063631 0.000125752 17 1 0.000021094 -0.000063633 0.000125752 18 8 0.000831303 0.000000000 -0.001400558 19 8 -0.002032323 0.000000000 -0.000154032 ------------------------------------------------------------------- Cartesian Forces: Max 0.002032323 RMS 0.000461209 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 = 0.008159602 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.16458 # 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 0.717895 0.711053 -0.267268 2 6 0 0.717896 -0.711053 -0.267267 3 6 0 1.912974 -1.411011 -0.134896 4 6 0 3.112246 -0.697520 0.015145 5 6 0 3.112246 0.697521 0.015145 6 6 0 1.912974 1.411011 -0.134897 7 6 0 -0.637234 1.333004 -0.331457 8 6 0 -0.637234 -1.333005 -0.331456 9 1 0 1.919401 -2.499283 -0.132281 10 1 0 4.047828 -1.242031 0.138207 11 1 0 4.047828 1.242031 0.138206 12 1 0 1.919401 2.499283 -0.132282 13 1 0 -0.723679 2.217246 0.329984 14 1 0 -0.723679 -2.217246 0.329985 15 16 0 -1.720018 0.000000 0.148066 16 1 0 -0.864770 1.726876 -1.342047 17 1 0 -0.864770 -1.726877 -1.342046 18 8 0 -2.907116 0.000000 -0.676853 19 8 0 -1.867820 0.000000 1.585733 --------------------------------------------------------------------- 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 2.410986 1.403508 0.000000 5 C 2.410986 2.792267 2.430364 1.395041 0.000000 6 C 1.391286 2.439035 2.822021 2.430364 1.403508 7 C 1.492421 2.453298 3.751242 4.278057 3.818714 8 C 2.453298 1.492421 2.558962 3.818714 4.278057 9 H 3.430466 2.158611 1.088294 2.165863 3.415284 10 H 3.881674 3.396291 2.158874 1.089472 2.156923 11 H 3.396291 3.881674 3.416257 2.156923 1.089472 12 H 2.158611 3.430466 3.910300 3.415284 2.165863 13 H 2.168747 3.318100 4.509135 4.827972 4.137996 14 H 3.318099 2.168747 2.796081 4.137996 4.827972 15 S 2.573232 2.573232 3.907640 4.884156 4.884156 16 H 2.166074 3.098949 4.361125 4.851425 4.326454 17 H 3.098949 2.166074 3.045135 4.326454 4.851425 18 O 3.716727 3.716727 5.051528 6.099026 6.099026 19 O 3.259622 3.259622 4.387018 5.268239 5.268239 6 7 8 9 10 6 C 0.000000 7 C 2.558962 0.000000 8 C 3.751242 2.666009 0.000000 9 H 3.910300 4.611126 2.817137 0.000000 10 H 3.416257 5.366675 4.709423 2.486775 0.000000 11 H 2.158874 4.709423 5.366675 4.312864 2.484062 12 H 1.088294 2.817137 4.611126 4.998566 4.312864 13 H 2.796081 1.107637 3.612375 5.426344 5.896665 14 H 4.509135 3.612375 1.107637 2.697982 4.873921 15 S 3.907640 1.783049 1.783049 4.423842 5.900067 16 H 3.045135 1.108242 3.230470 5.203418 5.927830 17 H 4.361125 3.230470 1.108242 3.132371 5.153624 18 O 5.051528 2.654913 2.654913 5.462438 7.111835 19 O 4.387018 2.639481 2.639481 4.851910 6.215534 11 12 13 14 15 11 H 0.000000 12 H 2.486775 0.000000 13 H 4.873921 2.697982 0.000000 14 H 5.896665 5.426344 4.434492 0.000000 15 S 5.900067 4.423842 2.437615 2.437615 0.000000 16 H 5.153624 3.132371 1.748158 4.286222 2.435978 17 H 5.927831 5.203418 4.286222 1.748158 2.435978 18 O 7.111835 5.462438 3.270672 3.270672 1.445576 19 O 6.215534 4.851910 2.793232 2.793232 1.445245 16 17 18 19 16 H 0.000000 17 H 3.453753 0.000000 18 O 2.756041 2.756041 0.000000 19 O 3.544025 3.544025 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): 2.5054454 0.6942428 0.6178496 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0102619839 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982982034100E-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 0.000120228 0.000003573 0.000569511 2 6 0.000120228 -0.000003573 0.000569509 3 6 0.000196953 0.000029709 -0.000119528 4 6 0.000276984 -0.000011026 -0.000882953 5 6 0.000276985 0.000011026 -0.000882959 6 6 0.000196953 -0.000029709 -0.000119527 7 6 0.000123937 0.000084882 0.000999500 8 6 0.000123937 -0.000084882 0.000999502 9 1 0.000016013 0.000002561 -0.000010945 10 1 0.000018280 0.000003750 -0.000127452 11 1 0.000018280 -0.000003750 -0.000127454 12 1 0.000016013 -0.000002561 -0.000010947 13 1 0.000019192 -0.000045083 0.000124569 14 1 0.000019191 0.000045082 0.000124566 15 16 -0.000462325 0.000000000 0.000151680 16 1 0.000020116 0.000060867 0.000123073 17 1 0.000020116 -0.000060864 0.000123073 18 8 0.000824287 0.000000000 -0.001334218 19 8 -0.001945368 0.000000000 -0.000168998 ------------------------------------------------------------------- Cartesian Forces: Max 0.001945368 RMS 0.000442466 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 = 0.008587202 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.40888 # 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 0.719079 0.710973 -0.260762 2 6 0 0.719079 -0.710973 -0.260762 3 6 0 1.915144 -1.410894 -0.136288 4 6 0 3.115490 -0.697538 0.005042 5 6 0 3.115490 0.697538 0.005042 6 6 0 1.915144 1.410894 -0.136289 7 6 0 -0.635714 1.333900 -0.319955 8 6 0 -0.635714 -1.333900 -0.319954 9 1 0 1.921530 -2.499174 -0.133794 10 1 0 4.051962 -1.242060 0.121059 11 1 0 4.051962 1.242060 0.121058 12 1 0 1.921530 2.499174 -0.133796 13 1 0 -0.721154 2.213106 0.348489 14 1 0 -0.721154 -2.213106 0.348490 15 16 0 -1.721810 0.000000 0.148653 16 1 0 -0.862474 1.736187 -1.327519 17 1 0 -0.862474 -1.736188 -1.327518 18 8 0 -2.900350 0.000000 -0.688605 19 8 0 -1.884580 0.000000 1.584728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421947 0.000000 3 C 2.438931 1.391385 0.000000 4 C 2.792372 2.411144 1.403453 0.000000 5 C 2.411144 2.792372 2.430286 1.395075 0.000000 6 C 1.391385 2.438931 2.821788 2.430286 1.403453 7 C 1.492316 2.453666 3.751600 4.278305 3.818653 8 C 2.453666 1.492316 2.558620 3.818653 4.278305 9 H 3.430314 2.158627 1.088302 2.165804 3.415228 10 H 3.881782 3.396461 2.158871 1.089469 2.156960 11 H 3.396461 3.881782 3.416194 2.156960 1.089469 12 H 2.158627 3.430314 3.910074 3.415228 2.165804 13 H 2.168378 3.315977 4.507600 4.828006 4.139413 14 H 3.315977 2.168378 2.797968 4.139413 4.828006 15 S 2.575081 2.575081 3.911425 4.889443 4.889443 16 H 2.165720 3.102882 4.363291 4.850044 4.321887 17 H 3.102882 2.165720 3.039738 4.321887 4.850044 18 O 3.713328 3.713328 5.048233 6.095739 6.095739 19 O 3.269611 3.269611 4.403455 5.289864 5.289864 6 7 8 9 10 6 C 0.000000 7 C 2.558620 0.000000 8 C 3.751600 2.667800 0.000000 9 H 3.910074 4.611574 2.816384 0.000000 10 H 3.416194 5.366970 4.709271 2.486770 0.000000 11 H 2.158871 4.709271 5.366970 4.312832 2.484120 12 H 1.088302 2.816384 4.611574 4.998348 4.312832 13 H 2.797968 1.107755 3.610453 5.424202 5.896824 14 H 4.507600 3.610453 1.107755 2.701521 4.876196 15 S 3.911425 1.782831 1.782831 4.427141 5.905922 16 H 3.039738 1.108351 3.239142 5.207105 5.926214 17 H 4.363291 3.239142 1.108351 3.123749 5.147253 18 O 5.048233 2.654010 2.654010 5.459324 7.108650 19 O 4.403455 2.639464 2.639464 4.866792 6.239196 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 4.876196 2.701521 0.000000 14 H 5.896824 5.424202 4.426212 0.000000 15 S 5.905922 4.427141 2.437024 2.437024 0.000000 16 H 5.147253 3.123749 1.748264 4.292540 2.435547 17 H 5.926214 5.207105 4.292539 1.748264 2.435547 18 O 7.108650 5.459324 3.274492 3.274492 1.445669 19 O 6.239196 4.866792 2.789208 2.789208 1.445270 16 17 18 19 16 H 0.000000 17 H 3.472375 0.000000 18 O 2.752362 2.752362 0.000000 19 O 3.541218 3.541219 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): 2.5069840 0.6930870 0.6167289 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9443807488 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.985230807601E-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 0.000114785 0.000004028 0.000543763 2 6 0.000114784 -0.000004026 0.000543764 3 6 0.000183392 0.000029023 -0.000116330 4 6 0.000253692 -0.000010908 -0.000845901 5 6 0.000253692 0.000010907 -0.000845896 6 6 0.000183393 -0.000029023 -0.000116332 7 6 0.000118001 0.000080714 0.000964188 8 6 0.000118000 -0.000080712 0.000964187 9 1 0.000014888 0.000002504 -0.000010628 10 1 0.000015746 0.000003720 -0.000121916 11 1 0.000015746 -0.000003720 -0.000121915 12 1 0.000014888 -0.000002504 -0.000010626 13 1 0.000018543 -0.000045096 0.000119433 14 1 0.000018544 0.000045097 0.000119435 15 16 -0.000432208 0.000000000 0.000146118 16 1 0.000019181 0.000058075 0.000120335 17 1 0.000019181 -0.000058077 0.000120336 18 8 0.000815793 0.000000000 -0.001269395 19 8 -0.001860040 -0.000000001 -0.000182618 ------------------------------------------------------------------- Cartesian Forces: Max 0.001860040 RMS 0.000424115 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 = 0.009039708 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.65319 # 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 0.720250 0.710895 -0.254285 2 6 0 0.720250 -0.710895 -0.254285 3 6 0 1.917246 -1.410779 -0.137700 4 6 0 3.118597 -0.697555 -0.005049 5 6 0 3.118597 0.697555 -0.005049 6 6 0 1.917246 1.410779 -0.137700 7 6 0 -0.634200 1.334781 -0.308388 8 6 0 -0.634200 -1.334782 -0.308387 9 1 0 1.923591 -2.499068 -0.135326 10 1 0 4.055902 -1.242088 0.103954 11 1 0 4.055902 1.242088 0.103953 12 1 0 1.923591 2.499068 -0.135327 13 1 0 -0.718617 2.208834 0.367100 14 1 0 -0.718617 -2.208834 0.367102 15 16 0 -1.723543 0.000000 0.149241 16 1 0 -0.860222 1.745540 -1.312812 17 1 0 -0.860222 -1.745541 -1.312811 18 8 0 -2.893380 0.000000 -0.700285 19 8 0 -1.901293 0.000000 1.583567 --------------------------------------------------------------------- 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 2.821559 2.430208 1.403399 7 C 1.492212 2.454028 3.751948 4.278538 3.818580 8 C 2.454028 1.492212 2.558278 3.818580 4.278538 9 H 3.430166 2.158644 1.088309 2.165747 3.415173 10 H 3.881887 3.396627 2.158866 1.089467 2.156997 11 H 3.396627 3.881887 3.416131 2.156997 1.089467 12 H 2.158644 3.430166 3.909853 3.415173 2.165747 13 H 2.168014 3.313801 4.506019 4.828023 4.140854 14 H 3.313801 2.168014 2.799909 4.140854 4.828023 15 S 2.576884 2.576884 3.915097 4.894559 4.894559 16 H 2.165378 3.106838 4.365497 4.848706 4.317350 17 H 3.106838 2.165378 3.034350 4.317350 4.848706 18 O 3.709800 3.709800 5.044693 6.092110 6.092110 19 O 3.279567 3.279567 4.419762 5.311269 5.311269 6 7 8 9 10 6 C 0.000000 7 C 2.558278 0.000000 8 C 3.751948 2.669563 0.000000 9 H 3.909853 4.612011 2.815636 0.000000 10 H 3.416131 5.367247 4.709106 2.486766 0.000000 11 H 2.158866 4.709106 5.367247 4.312801 2.484176 12 H 1.088309 2.815637 4.612011 4.998135 4.312801 13 H 2.799909 1.107872 3.608410 5.421996 5.896961 14 H 4.506019 3.608410 1.107872 2.705168 4.878512 15 S 3.915097 1.782620 1.782620 4.430339 5.911584 16 H 3.034350 1.108457 3.247820 5.210833 5.924645 17 H 4.365497 3.247820 1.108457 3.115107 5.140911 18 O 5.044693 2.653134 2.653134 5.455981 7.105076 19 O 4.419762 2.639443 2.639443 4.881565 6.262604 11 12 13 14 15 11 H 0.000000 12 H 2.486766 0.000000 13 H 4.878512 2.705168 0.000000 14 H 5.896961 5.421996 4.417669 0.000000 15 S 5.911584 4.430339 2.436450 2.436450 0.000000 16 H 5.140911 3.115107 1.748370 4.298748 2.435125 17 H 5.924645 5.210833 4.298748 1.748370 2.435125 18 O 7.105076 5.455981 3.278392 3.278392 1.445757 19 O 6.262604 4.881565 2.785222 2.785222 1.445298 16 17 18 19 16 H 0.000000 17 H 3.491080 0.000000 18 O 2.748787 2.748787 0.000000 19 O 3.538326 3.538326 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): 2.5084528 0.6919697 0.6156456 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8806100237 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.987386810804E-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 0.000109447 0.000004498 0.000518714 2 6 0.000109448 -0.000004499 0.000518714 3 6 0.000170395 0.000028354 -0.000113033 4 6 0.000231608 -0.000010786 -0.000809594 5 6 0.000231608 0.000010786 -0.000809598 6 6 0.000170395 -0.000028354 -0.000113032 7 6 0.000112152 0.000076553 0.000929096 8 6 0.000112152 -0.000076553 0.000929096 9 1 0.000013808 0.000002451 -0.000010301 10 1 0.000013355 0.000003689 -0.000116507 11 1 0.000013355 -0.000003689 -0.000116508 12 1 0.000013809 -0.000002451 -0.000010303 13 1 0.000017897 -0.000045060 0.000114294 14 1 0.000017896 0.000045059 0.000114291 15 16 -0.000403503 0.000000000 0.000140582 16 1 0.000018290 0.000055291 0.000117592 17 1 0.000018291 -0.000055288 0.000117592 18 8 0.000805919 0.000000000 -0.001206061 19 8 -0.001776324 0.000000000 -0.000195036 ------------------------------------------------------------------- Cartesian Forces: Max 0.001776324 RMS 0.000406148 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 = 0.009533195 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.89749 # 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 0.721409 0.710817 -0.247836 2 6 0 0.721409 -0.710817 -0.247836 3 6 0 1.919281 -1.410668 -0.139130 4 6 0 3.121567 -0.697572 -0.015127 5 6 0 3.121567 0.697573 -0.015128 6 6 0 1.919281 1.410668 -0.139131 7 6 0 -0.632692 1.335648 -0.296758 8 6 0 -0.632692 -1.335648 -0.296758 9 1 0 1.925583 -2.498964 -0.136875 10 1 0 4.059651 -1.242115 0.086890 11 1 0 4.059651 1.242115 0.086890 12 1 0 1.925583 2.498964 -0.136876 13 1 0 -0.716069 2.204429 0.385812 14 1 0 -0.716069 -2.204429 0.385813 15 16 0 -1.725217 0.000000 0.149830 16 1 0 -0.858012 1.754930 -1.297927 17 1 0 -0.858012 -1.754931 -1.297926 18 8 0 -2.886206 0.000000 -0.711890 19 8 0 -1.917956 0.000000 1.582249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421635 0.000000 3 C 2.438732 1.391583 0.000000 4 C 2.792575 2.411449 1.403344 0.000000 5 C 2.411449 2.792575 2.430133 1.395145 0.000000 6 C 1.391583 2.438732 2.821335 2.430133 1.403344 7 C 1.492111 2.454385 3.752287 4.278757 3.818497 8 C 2.454385 1.492111 2.557936 3.818497 4.278757 9 H 3.430021 2.158660 1.088317 2.165690 3.415120 10 H 3.881990 3.396789 2.158861 1.089466 2.157034 11 H 3.396789 3.881990 3.416069 2.157034 1.089466 12 H 2.158660 3.430021 3.909637 3.415120 2.165690 13 H 2.167655 3.311573 4.504393 4.828024 4.142321 14 H 3.311573 2.167655 2.801908 4.142321 4.828024 15 S 2.578639 2.578639 3.918653 4.899504 4.899504 16 H 2.165048 3.110816 4.367743 4.847411 4.312845 17 H 3.110815 2.165048 3.028973 4.312845 4.847411 18 O 3.706143 3.706143 5.040906 6.088138 6.088138 19 O 3.289486 3.289486 4.435934 5.332449 5.332449 6 7 8 9 10 6 C 0.000000 7 C 2.557936 0.000000 8 C 3.752287 2.671296 0.000000 9 H 3.909637 4.612438 2.814896 0.000000 10 H 3.416069 5.367507 4.708930 2.486762 0.000000 11 H 2.158861 4.708930 5.367507 4.312770 2.484230 12 H 1.088317 2.814896 4.612438 4.997928 4.312770 13 H 2.801908 1.107986 3.606244 5.419726 5.897077 14 H 4.504393 3.606244 1.107986 2.708926 4.880871 15 S 3.918653 1.782416 1.782416 4.433437 5.917052 16 H 3.028973 1.108560 3.256499 5.214601 5.923125 17 H 4.367743 3.256498 1.108560 3.106449 5.134599 18 O 5.040906 2.652285 2.652285 5.452410 7.101115 19 O 4.435934 2.639418 2.639418 4.896223 6.285756 11 12 13 14 15 11 H 0.000000 12 H 2.486762 0.000000 13 H 4.880871 2.708926 0.000000 14 H 5.897077 5.419726 4.408858 0.000000 15 S 5.917052 4.433437 2.435893 2.435893 0.000000 16 H 5.134599 3.106449 1.748477 4.304840 2.434712 17 H 5.923125 5.214601 4.304840 1.748477 2.434712 18 O 7.101115 5.452410 3.282370 3.282370 1.445842 19 O 6.285756 4.896223 2.781277 2.781277 1.445328 16 17 18 19 16 H 0.000000 17 H 3.509861 0.000000 18 O 2.745321 2.745321 0.000000 19 O 3.535346 3.535346 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): 2.5098536 0.6908907 0.6145995 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8189534233 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.989451862784E-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 0.000104215 0.000004957 0.000494353 2 6 0.000104214 -0.000004956 0.000494353 3 6 0.000157951 0.000027702 -0.000109642 4 6 0.000210695 -0.000010663 -0.000774049 5 6 0.000210695 0.000010662 -0.000774045 6 6 0.000157951 -0.000027702 -0.000109644 7 6 0.000106434 0.000072464 0.000894240 8 6 0.000106434 -0.000072463 0.000894239 9 1 0.000012778 0.000002399 -0.000009970 10 1 0.000011102 0.000003660 -0.000111226 11 1 0.000011102 -0.000003660 -0.000111225 12 1 0.000012778 -0.000002399 -0.000009969 13 1 0.000017248 -0.000044972 0.000109159 14 1 0.000017249 0.000044973 0.000109160 15 16 -0.000376172 0.000000000 0.000135064 16 1 0.000017443 0.000052495 0.000114820 17 1 0.000017442 -0.000052497 0.000114820 18 8 0.000794690 0.000000000 -0.001144231 19 8 -0.001694250 -0.000000001 -0.000206206 ------------------------------------------------------------------- Cartesian Forces: Max 0.001694250 RMS 0.000388562 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 = 0.010063626 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.14180 # 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 0.722554 0.710741 -0.241416 2 6 0 0.722555 -0.710742 -0.241415 3 6 0 1.921246 -1.410559 -0.140579 4 6 0 3.124402 -0.697590 -0.025193 5 6 0 3.124402 0.697590 -0.025193 6 6 0 1.921246 1.410559 -0.140579 7 6 0 -0.631191 1.336498 -0.285067 8 6 0 -0.631191 -1.336498 -0.285066 9 1 0 1.927505 -2.498862 -0.138441 10 1 0 4.063209 -1.242141 0.069869 11 1 0 4.063209 1.242141 0.069869 12 1 0 1.927505 2.498862 -0.138442 13 1 0 -0.713510 2.199888 0.404618 14 1 0 -0.713510 -2.199888 0.404619 15 16 0 -1.726831 0.000000 0.150420 16 1 0 -0.855845 1.764354 -1.282864 17 1 0 -0.855845 -1.764354 -1.282863 18 8 0 -2.878828 0.000000 -0.723418 19 8 0 -1.934565 0.000000 1.580774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421483 0.000000 3 C 2.438636 1.391680 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 1.391680 2.438636 2.821118 2.430059 1.403290 7 C 1.492013 2.454735 3.752617 4.278963 3.818405 8 C 2.454735 1.492013 2.557596 3.818405 4.278963 9 H 3.429879 2.158677 1.088324 2.165634 3.415069 10 H 3.882090 3.396948 2.158855 1.089464 2.157070 11 H 3.396948 3.882090 3.416008 2.157070 1.089464 12 H 2.158677 3.429879 3.909427 3.415069 2.165634 13 H 2.167302 3.309291 4.502722 4.828010 4.143815 14 H 3.309291 2.167302 2.803965 4.143815 4.828010 15 S 2.580345 2.580345 3.922095 4.904277 4.904277 16 H 2.164730 3.114812 4.370025 4.846160 4.308374 17 H 3.114812 2.164730 3.023610 4.308374 4.846160 18 O 3.702356 3.702356 5.036873 6.083825 6.083825 19 O 3.299365 3.299365 4.451967 5.353402 5.353402 6 7 8 9 10 6 C 0.000000 7 C 2.557596 0.000000 8 C 3.752617 2.672996 0.000000 9 H 3.909427 4.612853 2.814163 0.000000 10 H 3.416008 5.367751 4.708744 2.486759 0.000000 11 H 2.158855 4.708744 5.367751 4.312741 2.484282 12 H 1.088324 2.814163 4.612853 4.997725 4.312741 13 H 2.803965 1.108099 3.603952 5.417391 5.897174 14 H 4.502722 3.603952 1.108099 2.712796 4.883275 15 S 3.922095 1.782219 1.782219 4.436432 5.922328 16 H 3.023610 1.108660 3.265173 5.218405 5.921654 17 H 4.370025 3.265173 1.108660 3.097780 5.128321 18 O 5.036873 2.651463 2.651463 5.448610 7.096767 19 O 4.451967 2.639389 2.639389 4.910764 6.308648 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 4.883275 2.712796 0.000000 14 H 5.897174 5.417391 4.399776 0.000000 15 S 5.922328 4.436432 2.435353 2.435353 0.000000 16 H 5.128321 3.097780 1.748583 4.310808 2.434309 17 H 5.921654 5.218405 4.310808 1.748583 2.434309 18 O 7.096767 5.448610 3.286423 3.286423 1.445922 19 O 6.308648 4.910764 2.777377 2.777377 1.445360 16 17 18 19 16 H 0.000000 17 H 3.528708 0.000000 18 O 2.741967 2.741967 0.000000 19 O 3.532279 3.532279 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): 2.5111880 0.6898500 0.6135906 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7594115857 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.991427772102E-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 0.000099097 0.000005410 0.000470667 2 6 0.000099097 -0.000005410 0.000470667 3 6 0.000146051 0.000027068 -0.000106174 4 6 0.000190922 -0.000010533 -0.000739241 5 6 0.000190923 0.000010533 -0.000739246 6 6 0.000146051 -0.000027068 -0.000106174 7 6 0.000100840 0.000068449 0.000859630 8 6 0.000100840 -0.000068449 0.000859630 9 1 0.000011793 0.000002349 -0.000009631 10 1 0.000008984 0.000003632 -0.000106066 11 1 0.000008984 -0.000003632 -0.000106067 12 1 0.000011793 -0.000002349 -0.000009633 13 1 0.000016601 -0.000044833 0.000104041 14 1 0.000016600 0.000044833 0.000104039 15 16 -0.000350194 0.000000000 0.000129581 16 1 0.000016635 0.000049702 0.000112019 17 1 0.000016636 -0.000049700 0.000112018 18 8 0.000782166 0.000000000 -0.001083902 19 8 -0.001613820 0.000000000 -0.000216158 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613820 RMS 0.000371349 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 = 0.010634651 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.38610 # 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 0.723686 0.710667 -0.235022 2 6 0 0.723686 -0.710667 -0.235022 3 6 0 1.923143 -1.410453 -0.142044 4 6 0 3.127101 -0.697607 -0.035245 5 6 0 3.127101 0.697608 -0.035245 6 6 0 1.923142 1.410453 -0.142045 7 6 0 -0.629696 1.337331 -0.273316 8 6 0 -0.629696 -1.337331 -0.273315 9 1 0 1.929357 -2.498764 -0.140022 10 1 0 4.066577 -1.242166 0.052890 11 1 0 4.066576 1.242167 0.052889 12 1 0 1.929357 2.498764 -0.140023 13 1 0 -0.710942 2.195210 0.423513 14 1 0 -0.710942 -2.195210 0.423514 15 16 0 -1.728387 0.000000 0.151009 16 1 0 -0.853719 1.773805 -1.267624 17 1 0 -0.853719 -1.773806 -1.267623 18 8 0 -2.871249 0.000000 -0.734867 19 8 0 -1.951119 0.000000 1.579139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421335 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 2.820906 2.429987 1.403235 7 C 1.491917 2.455078 3.752937 4.279156 3.818304 8 C 2.455078 1.491917 2.557257 3.818304 4.279156 9 H 3.429740 2.158693 1.088331 2.165579 3.415019 10 H 3.882187 3.397102 2.158849 1.089462 2.157106 11 H 3.397102 3.882187 3.415948 2.157106 1.089462 12 H 2.158693 3.429740 3.909222 3.415019 2.165579 13 H 2.166955 3.306955 4.501007 4.827984 4.145340 14 H 3.306955 2.166955 2.806083 4.145340 4.827984 15 S 2.582001 2.582001 3.925420 4.908880 4.908880 16 H 2.164425 3.118826 4.372344 4.844952 4.303938 17 H 3.118826 2.164425 3.018263 4.303938 4.844952 18 O 3.698438 3.698438 5.032594 6.079171 6.079171 19 O 3.309201 3.309201 4.467858 5.374124 5.374124 6 7 8 9 10 6 C 0.000000 7 C 2.557257 0.000000 8 C 3.752937 2.674662 0.000000 9 H 3.909222 4.613258 2.813440 0.000000 10 H 3.415948 5.367979 4.708550 2.486757 0.000000 11 H 2.158849 4.708550 5.367979 4.312712 2.484333 12 H 1.088331 2.813440 4.613258 4.997528 4.312712 13 H 2.806083 1.108210 3.601530 5.414993 5.897254 14 H 4.501007 3.601530 1.108210 2.716781 4.885728 15 S 3.925420 1.782029 1.782029 4.439325 5.927411 16 H 3.018263 1.108758 3.273837 5.222245 5.920232 17 H 4.372344 3.273837 1.108758 3.089103 5.122080 18 O 5.032594 2.650668 2.650668 5.444582 7.092035 19 O 4.467858 2.639356 2.639356 4.925183 6.331278 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 4.885728 2.716781 0.000000 14 H 5.897254 5.414993 4.390421 0.000000 15 S 5.927411 4.439325 2.434831 2.434831 0.000000 16 H 5.122080 3.089103 1.748689 4.316645 2.433916 17 H 5.920232 5.222245 4.316644 1.748689 2.433916 18 O 7.092035 5.444582 3.290550 3.290550 1.445998 19 O 6.331278 4.925183 2.773528 2.773528 1.445394 16 17 18 19 16 H 0.000000 17 H 3.547611 0.000000 18 O 2.738730 2.738730 0.000000 19 O 3.529126 3.529126 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): 2.5124577 0.6888474 0.6126186 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7019846789 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.993316307879E-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 0.000094108 0.000005879 0.000447639 2 6 0.000094108 -0.000005878 0.000447640 3 6 0.000134671 0.000026453 -0.000102636 4 6 0.000172266 -0.000010381 -0.000705175 5 6 0.000172265 0.000010381 -0.000705167 6 6 0.000134671 -0.000026453 -0.000102634 7 6 0.000095362 0.000064506 0.000825283 8 6 0.000095362 -0.000064505 0.000825282 9 1 0.000010857 0.000002300 -0.000009290 10 1 0.000006995 0.000003603 -0.000101032 11 1 0.000006994 -0.000003604 -0.000101030 12 1 0.000010857 -0.000002300 -0.000009287 13 1 0.000015953 -0.000044640 0.000098935 14 1 0.000015954 0.000044641 0.000098938 15 16 -0.000325536 0.000000000 0.000124137 16 1 0.000015869 0.000046907 0.000109188 17 1 0.000015868 -0.000046910 0.000109189 18 8 0.000768416 -0.000000001 -0.001025052 19 8 -0.001535039 0.000000000 -0.000224928 ------------------------------------------------------------------- Cartesian Forces: Max 0.001535039 RMS 0.000354504 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 = 0.011251856 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.63040 # 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 0.724802 0.710595 -0.228655 2 6 0 0.724802 -0.710595 -0.228654 3 6 0 1.924969 -1.410350 -0.143527 4 6 0 3.129664 -0.697625 -0.045284 5 6 0 3.129664 0.697625 -0.045284 6 6 0 1.924969 1.410350 -0.143528 7 6 0 -0.628209 1.338145 -0.261507 8 6 0 -0.628209 -1.338146 -0.261506 9 1 0 1.931138 -2.498668 -0.141619 10 1 0 4.069755 -1.242191 0.035952 11 1 0 4.069755 1.242191 0.035952 12 1 0 1.931138 2.498668 -0.141620 13 1 0 -0.708367 2.190395 0.442492 14 1 0 -0.708367 -2.190395 0.442493 15 16 0 -1.729883 0.000000 0.151598 16 1 0 -0.851633 1.783280 -1.252210 17 1 0 -0.851633 -1.783281 -1.252208 18 8 0 -2.863468 0.000000 -0.746235 19 8 0 -1.967614 0.000000 1.577345 --------------------------------------------------------------------- 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 2.820700 2.429917 1.403182 7 C 1.491824 2.455414 3.753247 4.279337 3.818197 8 C 2.455414 1.491824 2.556922 3.818197 4.279337 9 H 3.429605 2.158710 1.088337 2.165526 3.414972 10 H 3.882280 3.397252 2.158842 1.089460 2.157141 11 H 3.397252 3.882280 3.415888 2.157141 1.089460 12 H 2.158710 3.429605 3.909023 3.414972 2.165526 13 H 2.166615 3.304566 4.499248 4.827946 4.146898 14 H 3.304565 2.166615 2.808264 4.146898 4.827946 15 S 2.583605 2.583605 3.928629 4.913312 4.913312 16 H 2.164132 3.122856 4.374696 4.843788 4.299540 17 H 3.122856 2.164132 3.012934 4.299540 4.843788 18 O 3.694390 3.694390 5.028068 6.074178 6.074178 19 O 3.318988 3.318988 4.483602 5.394612 5.394612 6 7 8 9 10 6 C 0.000000 7 C 2.556922 0.000000 8 C 3.753247 2.676291 0.000000 9 H 3.909023 4.613650 2.812729 0.000000 10 H 3.415888 5.368192 4.708350 2.486755 0.000000 11 H 2.158842 4.708350 5.368192 4.312684 2.484382 12 H 1.088337 2.812729 4.613650 4.997336 4.312684 13 H 2.808264 1.108318 3.598977 5.412530 5.897319 14 H 4.499248 3.598977 1.108318 2.720883 4.888232 15 S 3.928629 1.781846 1.781846 4.442116 5.932303 16 H 3.012934 1.108853 3.282485 5.226118 5.918860 17 H 4.374697 3.282485 1.108853 3.080423 5.115878 18 O 5.028068 2.649901 2.649901 5.440326 7.086920 19 O 4.483602 2.639320 2.639320 4.939478 6.353641 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 4.888232 2.720883 0.000000 14 H 5.897319 5.412530 4.380790 0.000000 15 S 5.932303 4.442116 2.434326 2.434326 0.000000 16 H 5.115878 3.080423 1.748794 4.322342 2.433534 17 H 5.918860 5.226118 4.322342 1.748794 2.433534 18 O 7.086920 5.440326 3.294748 3.294748 1.446070 19 O 6.353641 4.939478 2.769733 2.769733 1.445431 16 17 18 19 16 H 0.000000 17 H 3.566561 0.000000 18 O 2.735613 2.735613 0.000000 19 O 3.525887 3.525887 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): 2.5136643 0.6878828 0.6116834 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6466733006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995119205667E-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 0.000089218 0.000006285 0.000425248 2 6 0.000089220 -0.000006287 0.000425244 3 6 0.000123875 0.000025860 -0.000099017 4 6 0.000154652 -0.000010280 -0.000671825 5 6 0.000154653 0.000010280 -0.000671838 6 6 0.000123876 -0.000025860 -0.000099020 7 6 0.000090019 0.000060664 0.000791206 8 6 0.000090019 -0.000060665 0.000791208 9 1 0.000009964 0.000002252 -0.000008939 10 1 0.000005130 0.000003577 -0.000096110 11 1 0.000005131 -0.000003577 -0.000096115 12 1 0.000009964 -0.000002252 -0.000008944 13 1 0.000015307 -0.000044393 0.000093859 14 1 0.000015305 0.000044391 0.000093853 15 16 -0.000302187 0.000000000 0.000118718 16 1 0.000015137 0.000044122 0.000106328 17 1 0.000015138 -0.000044116 0.000106326 18 8 0.000753483 0.000000001 -0.000967682 19 8 -0.001457905 -0.000000001 -0.000232500 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457905 RMS 0.000338019 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 = 0.011916391 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.87471 # 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 0.725903 0.710524 -0.222314 2 6 0 0.725903 -0.710524 -0.222313 3 6 0 1.926724 -1.410250 -0.145025 4 6 0 3.132092 -0.697642 -0.055309 5 6 0 3.132092 0.697642 -0.055310 6 6 0 1.926724 1.410250 -0.145026 7 6 0 -0.626730 1.338940 -0.249641 8 6 0 -0.626730 -1.338940 -0.249641 9 1 0 1.932848 -2.498575 -0.143229 10 1 0 4.072746 -1.242214 0.019056 11 1 0 4.072746 1.242214 0.019055 12 1 0 1.932848 2.498575 -0.143231 13 1 0 -0.705784 2.185441 0.461549 14 1 0 -0.705784 -2.185441 0.461550 15 16 0 -1.731320 0.000000 0.152187 16 1 0 -0.849588 1.792774 -1.236621 17 1 0 -0.849588 -1.792774 -1.236620 18 8 0 -2.855487 0.000000 -0.757519 19 8 0 -1.984046 0.000000 1.575391 --------------------------------------------------------------------- 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 2.820500 2.429849 1.403128 7 C 1.491733 2.455741 3.753547 4.279506 3.818084 8 C 2.455741 1.491733 2.556591 3.818084 4.279506 9 H 3.429474 2.158725 1.088344 2.165473 3.414926 10 H 3.882371 3.397398 2.158835 1.089459 2.157175 11 H 3.397398 3.882371 3.415831 2.157175 1.089459 12 H 2.158725 3.429474 3.908830 3.414926 2.165473 13 H 2.166281 3.302122 4.497446 4.827898 4.148491 14 H 3.302122 2.166281 2.810508 4.148491 4.827898 15 S 2.585158 2.585158 3.931721 4.917574 4.917574 16 H 2.163852 3.126898 4.377082 4.842669 4.295181 17 H 3.126898 2.163852 3.007626 4.295181 4.842669 18 O 3.690209 3.690209 5.023295 6.068847 6.068847 19 O 3.328724 3.328724 4.499195 5.414864 5.414864 6 7 8 9 10 6 C 0.000000 7 C 2.556591 0.000000 8 C 3.753547 2.677880 0.000000 9 H 3.908830 4.614031 2.812030 0.000000 10 H 3.415831 5.368392 4.708145 2.486754 0.000000 11 H 2.158835 4.708145 5.368392 4.312656 2.484428 12 H 1.088344 2.812030 4.614031 4.997150 4.312656 13 H 2.810508 1.108424 3.596290 5.410003 5.897370 14 H 4.497446 3.596290 1.108424 2.725104 4.890790 15 S 3.931721 1.781669 1.781669 4.444803 5.937003 16 H 3.007626 1.108945 3.291113 5.230022 5.917537 17 H 4.377082 3.291113 1.108945 3.071743 5.109717 18 O 5.023295 2.649162 2.649162 5.435842 7.081425 19 O 4.499195 2.639282 2.639282 4.953644 6.375735 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 4.890790 2.725104 0.000000 14 H 5.897370 5.410004 4.370881 0.000000 15 S 5.937003 4.444803 2.433841 2.433841 0.000000 16 H 5.109717 3.071743 1.748898 4.327892 2.433161 17 H 5.917537 5.230022 4.327892 1.748898 2.433161 18 O 7.081425 5.435842 3.299015 3.299015 1.446138 19 O 6.375736 4.953644 2.765998 2.765998 1.445469 16 17 18 19 16 H 0.000000 17 H 3.585548 0.000000 18 O 2.732619 2.732619 0.000000 19 O 3.522561 3.522561 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): 2.5148095 0.6869561 0.6107849 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5934774825 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.996838164691E-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=1.42D-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 0.000084453 0.000006685 0.000403462 2 6 0.000084451 -0.000006683 0.000403466 3 6 0.000113594 0.000025286 -0.000095344 4 6 0.000138075 -0.000010176 -0.000639205 5 6 0.000138075 0.000010175 -0.000639200 6 6 0.000113593 -0.000025286 -0.000095347 7 6 0.000084797 0.000056923 0.000757414 8 6 0.000084797 -0.000056920 0.000757410 9 1 0.000009119 0.000002206 -0.000008593 10 1 0.000003387 0.000003550 -0.000091313 11 1 0.000003386 -0.000003550 -0.000091310 12 1 0.000009118 -0.000002206 -0.000008591 13 1 0.000014661 -0.000044088 0.000088800 14 1 0.000014662 0.000044089 0.000088804 15 16 -0.000280083 0.000000000 0.000113327 16 1 0.000014468 0.000041332 0.000103438 17 1 0.000014466 -0.000041336 0.000103438 18 8 0.000737397 0.000000000 -0.000911790 19 8 -0.001382417 -0.000000001 -0.000238866 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382417 RMS 0.000321886 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 = 0.012633975 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.11901 # 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 0.726987 0.710456 -0.215997 2 6 0 0.726987 -0.710456 -0.215997 3 6 0 1.928409 -1.410153 -0.146539 4 6 0 3.134384 -0.697659 -0.065321 5 6 0 3.134384 0.697659 -0.065321 6 6 0 1.928408 1.410153 -0.146539 7 6 0 -0.625258 1.339714 -0.237722 8 6 0 -0.625258 -1.339714 -0.237721 9 1 0 1.934486 -2.498485 -0.144853 10 1 0 4.075550 -1.242236 0.002200 11 1 0 4.075550 1.242237 0.002200 12 1 0 1.934486 2.498485 -0.144855 13 1 0 -0.703196 2.180347 0.480677 14 1 0 -0.703196 -2.180346 0.480678 15 16 0 -1.732698 0.000000 0.152774 16 1 0 -0.847581 1.802280 -1.220859 17 1 0 -0.847581 -1.802281 -1.220858 18 8 0 -2.847307 0.000000 -0.768717 19 8 0 -2.000412 0.000000 1.573276 --------------------------------------------------------------------- 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 C 1.491645 2.456061 3.753838 4.279664 3.817967 8 C 2.456061 1.491645 2.556265 3.817967 4.279664 9 H 3.429346 2.158741 1.088350 2.165423 3.414882 10 H 3.882459 3.397539 2.158828 1.089457 2.157208 11 H 3.397539 3.882459 3.415774 2.157208 1.089457 12 H 2.158741 3.429346 3.908643 3.414882 2.165423 13 H 2.165955 3.299624 4.495601 4.827842 4.150121 14 H 3.299624 2.165955 2.812817 4.150121 4.827842 15 S 2.586657 2.586657 3.934695 4.921665 4.921665 16 H 2.163584 3.130951 4.379499 4.841592 4.290863 17 H 3.130951 2.163584 3.002340 4.290863 4.841592 18 O 3.685896 3.685896 5.018276 6.063178 6.063178 19 O 3.338406 3.338406 4.514635 5.434875 5.434875 6 7 8 9 10 6 C 0.000000 7 C 2.556265 0.000000 8 C 3.753838 2.679427 0.000000 9 H 3.908643 4.614400 2.811346 0.000000 10 H 3.415774 5.368578 4.707936 2.486753 0.000000 11 H 2.158828 4.707936 5.368578 4.312630 2.484473 12 H 1.088350 2.811346 4.614400 4.996970 4.312630 13 H 2.812817 1.108528 3.593466 5.407414 5.897409 14 H 4.495601 3.593466 1.108528 2.729445 4.893405 15 S 3.934695 1.781500 1.781500 4.447387 5.941513 16 H 3.002340 1.109033 3.299714 5.233953 5.916264 17 H 4.379499 3.299714 1.109033 3.063068 5.103601 18 O 5.018276 2.648451 2.648451 5.431131 7.075551 19 O 4.514635 2.639241 2.639241 4.967678 6.397558 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 4.893405 2.729445 0.000000 14 H 5.897409 5.407414 4.360693 0.000000 15 S 5.941513 4.447387 2.433373 2.433373 0.000000 16 H 5.103601 3.063068 1.749002 4.333289 2.432800 17 H 5.916264 5.233953 4.333289 1.749002 2.432800 18 O 7.075551 5.431131 3.303348 3.303348 1.446202 19 O 6.397558 4.967678 2.762327 2.762327 1.445509 16 17 18 19 16 H 0.000000 17 H 3.604561 0.000000 18 O 2.729753 2.729753 0.000000 19 O 3.519151 3.519151 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): 2.5158949 0.6860672 0.6099230 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5423974889 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.998474844835E-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 0.000079858 0.000007152 0.000382304 2 6 0.000079859 -0.000007153 0.000382298 3 6 0.000103755 0.000024732 -0.000091628 4 6 0.000122546 -0.000010002 -0.000607255 5 6 0.000122547 0.000010002 -0.000607266 6 6 0.000103756 -0.000024732 -0.000091631 7 6 0.000079690 0.000053249 0.000723901 8 6 0.000079690 -0.000053250 0.000723902 9 1 0.000008317 0.000002163 -0.000008238 10 1 0.000001758 0.000003525 -0.000086625 11 1 0.000001759 -0.000003524 -0.000086629 12 1 0.000008317 -0.000002163 -0.000008242 13 1 0.000014019 -0.000043731 0.000083775 14 1 0.000014018 0.000043729 0.000083770 15 16 -0.000259139 0.000000000 0.000107989 16 1 0.000013809 0.000038572 0.000100523 17 1 0.000013810 -0.000038567 0.000100522 18 8 0.000720202 0.000000001 -0.000857347 19 8 -0.001308570 -0.000000001 -0.000244124 ------------------------------------------------------------------- Cartesian Forces: Max 0.001308570 RMS 0.000306095 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 = 0.013415223 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.36331 # 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 0.728055 0.710389 -0.209705 2 6 0 0.728055 -0.710389 -0.209705 3 6 0 1.930021 -1.410060 -0.148066 4 6 0 3.136543 -0.697676 -0.075318 5 6 0 3.136543 0.697676 -0.075319 6 6 0 1.930021 1.410060 -0.148067 7 6 0 -0.623795 1.340465 -0.225749 8 6 0 -0.623795 -1.340465 -0.225748 9 1 0 1.936052 -2.498398 -0.146490 10 1 0 4.078168 -1.242258 -0.014614 11 1 0 4.078168 1.242258 -0.014615 12 1 0 1.936052 2.498398 -0.146492 13 1 0 -0.700604 2.175112 0.499871 14 1 0 -0.700604 -2.175112 0.499871 15 16 0 -1.734018 0.000000 0.153361 16 1 0 -0.845613 1.811795 -1.204927 17 1 0 -0.845613 -1.811795 -1.204926 18 8 0 -2.838930 0.000000 -0.779827 19 8 0 -2.016711 0.000000 1.571000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420778 0.000000 3 C 2.438201 1.392142 0.000000 4 C 2.793120 2.412267 1.403024 0.000000 5 C 2.412267 2.793120 2.429719 1.395352 0.000000 6 C 1.392142 2.438201 2.820119 2.429719 1.403024 7 C 1.491560 2.456371 3.754118 4.279812 3.817846 8 C 2.456371 1.491560 2.555945 3.817846 4.279812 9 H 3.429223 2.158756 1.088356 2.165373 3.414840 10 H 3.882544 3.397676 2.158820 1.089455 2.157241 11 H 3.397676 3.882544 3.415719 2.157241 1.089455 12 H 2.158756 3.429223 3.908463 3.414840 2.165373 13 H 2.165636 3.297072 4.493714 4.827779 4.151789 14 H 3.297072 2.165636 2.815194 4.151789 4.827779 15 S 2.588102 2.588102 3.937551 4.925586 4.925586 16 H 2.163329 3.135014 4.381945 4.840560 4.286588 17 H 3.135013 2.163329 2.997080 4.286588 4.840560 18 O 3.681450 3.681450 5.013011 6.057174 6.057174 19 O 3.348029 3.348029 4.529917 5.454643 5.454643 6 7 8 9 10 6 C 0.000000 7 C 2.555945 0.000000 8 C 3.754118 2.680931 0.000000 9 H 3.908463 4.614756 2.810678 0.000000 10 H 3.415719 5.368752 4.707726 2.486753 0.000000 11 H 2.158820 4.707726 5.368752 4.312605 2.484516 12 H 1.088356 2.810678 4.614756 4.996796 4.312605 13 H 2.815194 1.108629 3.590502 5.404760 5.897438 14 H 4.493714 3.590502 1.108629 2.733908 4.896078 15 S 3.937551 1.781338 1.781338 4.449867 5.945832 16 H 2.997080 1.109119 3.308283 5.237911 5.915040 17 H 4.381945 3.308283 1.109119 3.054402 5.097532 18 O 5.013011 2.647767 2.647767 5.426192 7.069300 19 O 4.529917 2.639198 2.639198 4.981576 6.419106 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 4.896078 2.733908 0.000000 14 H 5.897438 5.404761 4.350224 0.000000 15 S 5.945833 4.449867 2.432925 2.432925 0.000000 16 H 5.097532 3.054402 1.749103 4.338524 2.432450 17 H 5.915040 5.237911 4.338524 1.749103 2.432449 18 O 7.069300 5.426192 3.307745 3.307745 1.446261 19 O 6.419106 4.981576 2.758725 2.758725 1.445550 16 17 18 19 16 H 0.000000 17 H 3.623590 0.000000 18 O 2.727018 2.727017 0.000000 19 O 3.515656 3.515656 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): 2.5169221 0.6852159 0.6090975 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4934322237 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100003086341 A.U. after 13 cycles NFock= 12 Conv=0.45D-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 0.000075358 0.000007506 0.000361703 2 6 0.000075356 -0.000007504 0.000361711 3 6 0.000094526 0.000024200 -0.000087844 4 6 0.000107938 -0.000009923 -0.000576010 5 6 0.000107938 0.000009922 -0.000576003 6 6 0.000094525 -0.000024200 -0.000087845 7 6 0.000074720 0.000049719 0.000690679 8 6 0.000074719 -0.000049717 0.000690676 9 1 0.000007557 0.000002121 -0.000007885 10 1 0.000000244 0.000003498 -0.000082061 11 1 0.000000243 -0.000003499 -0.000082057 12 1 0.000007557 -0.000002121 -0.000007883 13 1 0.000013378 -0.000043313 0.000078777 14 1 0.000013378 0.000043314 0.000078782 15 16 -0.000239416 0.000000000 0.000102734 16 1 0.000013179 0.000035810 0.000097574 17 1 0.000013179 -0.000035815 0.000097574 18 8 0.000701956 0.000000001 -0.000804354 19 8 -0.001236336 -0.000000001 -0.000248267 ------------------------------------------------------------------- Cartesian Forces: Max 0.001236336 RMS 0.000290639 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 = 0.014258010 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.60762 # 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 0.729105 0.710325 -0.203437 2 6 0 0.729105 -0.710325 -0.203436 3 6 0 1.931561 -1.409970 -0.149607 4 6 0 3.138566 -0.697693 -0.085301 5 6 0 3.138566 0.697693 -0.085302 6 6 0 1.931561 1.409970 -0.149608 7 6 0 -0.622341 1.341194 -0.213725 8 6 0 -0.622340 -1.341194 -0.213725 9 1 0 1.937546 -2.498314 -0.148138 10 1 0 4.080601 -1.242278 -0.031390 11 1 0 4.080601 1.242279 -0.031390 12 1 0 1.937546 2.498314 -0.148140 13 1 0 -0.698009 2.169736 0.519124 14 1 0 -0.698009 -2.169736 0.519125 15 16 0 -1.735278 0.000000 0.153946 16 1 0 -0.843681 1.821312 -1.188826 17 1 0 -0.843681 -1.821313 -1.188825 18 8 0 -2.830356 0.000000 -0.790847 19 8 0 -2.032938 0.000000 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 C 1.491478 2.456673 3.754387 4.279950 3.817723 8 C 2.456673 1.491478 2.555632 3.817723 4.279950 9 H 3.429103 2.158771 1.088362 2.165326 3.414800 10 H 3.882626 3.397808 2.158812 1.089454 2.157272 11 H 3.397808 3.882626 3.415665 2.157272 1.089454 12 H 2.158771 3.429103 3.908289 3.414800 2.165326 13 H 2.165325 3.294465 4.491785 4.827710 4.153499 14 H 3.294465 2.165325 2.817638 4.153499 4.827710 15 S 2.589492 2.589492 3.940288 4.929338 4.929338 16 H 2.163087 3.139082 4.384419 4.839571 4.282357 17 H 3.139082 2.163087 2.991847 4.282357 4.839571 18 O 3.676870 3.676870 5.007500 6.050834 6.050834 19 O 3.357591 3.357591 4.545038 5.474166 5.474166 6 7 8 9 10 6 C 0.000000 7 C 2.555632 0.000000 8 C 3.754387 2.682388 0.000000 9 H 3.908289 4.615100 2.810027 0.000000 10 H 3.415665 5.368914 4.707514 2.486753 0.000000 11 H 2.158812 4.707514 5.368914 4.312580 2.484557 12 H 1.088362 2.810027 4.615100 4.996628 4.312580 13 H 2.817638 1.108727 3.587398 5.402045 5.897459 14 H 4.491785 3.587398 1.108727 2.738495 4.898812 15 S 3.940288 1.781183 1.781183 4.452243 5.949962 16 H 2.991847 1.109201 3.316815 5.241892 5.913865 17 H 4.384419 3.316815 1.109201 3.045749 5.091512 18 O 5.007500 2.647112 2.647112 5.421027 7.062673 19 O 4.545038 2.639153 2.639153 4.995335 6.440377 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 4.898812 2.738495 0.000000 14 H 5.897459 5.402045 4.339472 0.000000 15 S 5.949962 4.452243 2.432496 2.432496 0.000000 16 H 5.091512 3.045749 1.749203 4.343591 2.432110 17 H 5.913865 5.241892 4.343591 1.749203 2.432110 18 O 7.062673 5.421027 3.312202 3.312202 1.446316 19 O 6.440377 4.995335 2.755197 2.755197 1.445593 16 17 18 19 16 H 0.000000 17 H 3.642625 0.000000 18 O 2.724416 2.724416 0.000000 19 O 3.512078 3.512078 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): 2.5178926 0.6844021 0.6083083 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4465819666 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100150779281 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=4.23D-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 0.000071017 0.000007918 0.000341694 2 6 0.000071018 -0.000007919 0.000341691 3 6 0.000085725 0.000023689 -0.000084039 4 6 0.000094311 -0.000009780 -0.000545418 5 6 0.000094311 0.000009780 -0.000545419 6 6 0.000085725 -0.000023689 -0.000084038 7 6 0.000069862 0.000046273 0.000657746 8 6 0.000069862 -0.000046274 0.000657747 9 1 0.000006841 0.000002081 -0.000007528 10 1 -0.000001168 0.000003475 -0.000077590 11 1 -0.000001168 -0.000003475 -0.000077592 12 1 0.000006841 -0.000002080 -0.000007529 13 1 0.000012740 -0.000042839 0.000073820 14 1 0.000012740 0.000042840 0.000073819 15 16 -0.000220766 0.000000000 0.000097534 16 1 0.000012584 0.000033078 0.000094599 17 1 0.000012584 -0.000033077 0.000094600 18 8 0.000682658 0.000000000 -0.000752796 19 8 -0.001165717 -0.000000001 -0.000251302 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165717 RMS 0.000275506 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 = 0.015175089 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.85192 # 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 0.730138 0.710262 -0.197191 2 6 0 0.730138 -0.710262 -0.197190 3 6 0 1.933028 -1.409883 -0.151161 4 6 0 3.140456 -0.697709 -0.095270 5 6 0 3.140456 0.697709 -0.095271 6 6 0 1.933028 1.409883 -0.151162 7 6 0 -0.620895 1.341898 -0.201653 8 6 0 -0.620895 -1.341898 -0.201653 9 1 0 1.938968 -2.498234 -0.149797 10 1 0 4.082850 -1.242298 -0.048126 11 1 0 4.082850 1.242298 -0.048127 12 1 0 1.938968 2.498234 -0.149799 13 1 0 -0.695412 2.164219 0.538430 14 1 0 -0.695412 -2.164219 0.538431 15 16 0 -1.736479 0.000000 0.154530 16 1 0 -0.841786 1.830828 -1.172558 17 1 0 -0.841786 -1.830828 -1.172557 18 8 0 -2.821586 0.000000 -0.801775 19 8 0 -2.049090 0.000000 1.565961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420525 0.000000 3 C 2.438048 1.392312 0.000000 4 C 2.793278 2.412504 1.402924 0.000000 5 C 2.412504 2.793278 2.429598 1.395418 0.000000 6 C 1.392312 2.438048 2.819766 2.429598 1.402924 7 C 1.491400 2.456964 3.754647 4.280078 3.817598 8 C 2.456964 1.491400 2.555327 3.817598 4.280078 9 H 3.428988 2.158786 1.088368 2.165280 3.414761 10 H 3.882704 3.397935 2.158804 1.089453 2.157303 11 H 3.397935 3.882704 3.415613 2.157303 1.089453 12 H 2.158786 3.428988 3.908121 3.414761 2.165280 13 H 2.165022 3.291804 4.489815 4.827638 4.155251 14 H 3.291804 2.165022 2.820152 4.155251 4.827638 15 S 2.590826 2.590826 3.942905 4.932919 4.932919 16 H 2.162857 3.143155 4.386918 4.838625 4.278172 17 H 3.143155 2.162857 2.986643 4.278172 4.838625 18 O 3.672157 3.672157 5.001743 6.044162 6.044162 19 O 3.367088 3.367088 4.559994 5.493439 5.493439 6 7 8 9 10 6 C 0.000000 7 C 2.555327 0.000000 8 C 3.754647 2.683796 0.000000 9 H 3.908121 4.615430 2.809394 0.000000 10 H 3.415613 5.369064 4.707303 2.486754 0.000000 11 H 2.158804 4.707303 5.369064 4.312557 2.484596 12 H 1.088368 2.809394 4.615430 4.996467 4.312557 13 H 2.820152 1.108823 3.584151 5.399267 5.897474 14 H 4.489815 3.584151 1.108823 2.743206 4.901609 15 S 3.942905 1.781035 1.781035 4.454514 5.953903 16 H 2.986643 1.109279 3.325303 5.245894 5.912739 17 H 4.386918 3.325303 1.109279 3.037113 5.085543 18 O 5.001743 2.646485 2.646485 5.415636 7.055674 19 O 4.559994 2.639108 2.639108 5.008952 6.461368 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 4.901609 2.743206 0.000000 14 H 5.897474 5.399267 4.328438 0.000000 15 S 5.953903 4.454514 2.432086 2.432086 0.000000 16 H 5.085543 3.037113 1.749301 4.348483 2.431783 17 H 5.912739 5.245894 4.348483 1.749301 2.431783 18 O 7.055674 5.415636 3.316717 3.316717 1.446367 19 O 6.461368 5.008953 2.751746 2.751746 1.445636 16 17 18 19 16 H 0.000000 17 H 3.661656 0.000000 18 O 2.721952 2.721952 0.000000 19 O 3.508418 3.508418 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): 2.5188081 0.6836258 0.6075554 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4018461713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100290715805 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 0.000066809 0.000008299 0.000322216 2 6 0.000066808 -0.000008298 0.000322219 3 6 0.000077429 0.000023199 -0.000080198 4 6 0.000081588 -0.000009657 -0.000515483 5 6 0.000081588 0.000009657 -0.000515479 6 6 0.000077429 -0.000023199 -0.000080196 7 6 0.000065132 0.000042957 0.000625109 8 6 0.000065132 -0.000042957 0.000625109 9 1 0.000006166 0.000002041 -0.000007170 10 1 -0.000002475 0.000003452 -0.000073226 11 1 -0.000002475 -0.000003452 -0.000073224 12 1 0.000006166 -0.000002041 -0.000007168 13 1 0.000012105 -0.000042307 0.000068898 14 1 0.000012106 0.000042308 0.000068899 15 16 -0.000203217 -0.000000001 0.000092408 16 1 0.000012017 0.000030362 0.000091596 17 1 0.000012017 -0.000030363 0.000091596 18 8 0.000662361 -0.000000001 -0.000702653 19 8 -0.001096687 0.000000001 -0.000253253 ------------------------------------------------------------------- Cartesian Forces: Max 0.001096687 RMS 0.000260689 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 = 0.016174275 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.09623 # 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 0.731152 0.710202 -0.190966 2 6 0 0.731152 -0.710202 -0.190966 3 6 0 1.934422 -1.409800 -0.152727 4 6 0 3.142211 -0.697725 -0.105225 5 6 0 3.142211 0.697725 -0.105225 6 6 0 1.934422 1.409800 -0.152727 7 6 0 -0.619458 1.342577 -0.189534 8 6 0 -0.619458 -1.342577 -0.189533 9 1 0 1.940316 -2.498156 -0.151467 10 1 0 4.084916 -1.242316 -0.064823 11 1 0 4.084916 1.242317 -0.064824 12 1 0 1.940316 2.498156 -0.151468 13 1 0 -0.692815 2.158561 0.557783 14 1 0 -0.692815 -2.158560 0.557784 15 16 0 -1.737621 0.000000 0.155112 16 1 0 -0.839926 1.840335 -1.156125 17 1 0 -0.839926 -1.840336 -1.156124 18 8 0 -2.812623 0.000000 -0.812608 19 8 0 -2.065165 0.000000 1.563199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420405 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 2.819600 2.429541 1.402876 7 C 1.491324 2.457245 3.754895 4.280198 3.817473 8 C 2.457245 1.491324 2.555030 3.817473 4.280198 9 H 3.428878 2.158800 1.088373 2.165235 3.414725 10 H 3.882779 3.398057 2.158796 1.089451 2.157333 11 H 3.398057 3.882779 3.415563 2.157333 1.089451 12 H 2.158800 3.428878 3.907961 3.414725 2.165235 13 H 2.164728 3.289089 4.487805 4.827563 4.157048 14 H 3.289089 2.164728 2.822737 4.157048 4.827563 15 S 2.592102 2.592102 3.945403 4.936330 4.936330 16 H 2.162641 3.147230 4.389441 4.837722 4.274034 17 H 3.147230 2.162641 2.981472 4.274034 4.837722 18 O 3.667310 3.667310 4.995740 6.037157 6.037157 19 O 3.376517 3.376517 4.574783 5.512461 5.512461 6 7 8 9 10 6 C 0.000000 7 C 2.555030 0.000000 8 C 3.754895 2.685154 0.000000 9 H 3.907961 4.615747 2.808782 0.000000 10 H 3.415563 5.369205 4.707094 2.486755 0.000000 11 H 2.158796 4.707094 5.369205 4.312534 2.484633 12 H 1.088373 2.808782 4.615747 4.996313 4.312534 13 H 2.822737 1.108915 3.580758 5.396427 5.897483 14 H 4.487805 3.580758 1.108915 2.748043 4.904472 15 S 3.945403 1.780894 1.780894 4.456680 5.957655 16 H 2.981472 1.109354 3.333742 5.249914 5.911662 17 H 4.389441 3.333742 1.109354 3.028500 5.079629 18 O 4.995740 2.645885 2.645885 5.410020 7.048303 19 O 4.574783 2.639063 2.639063 5.022424 6.482075 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 4.904472 2.748043 0.000000 14 H 5.897483 5.396427 4.317121 0.000000 15 S 5.957655 4.456680 2.431696 2.431696 0.000000 16 H 5.079629 3.028500 1.749396 4.353193 2.431467 17 H 5.911662 5.249914 4.353193 1.749396 2.431467 18 O 7.048303 5.410020 3.321286 3.321286 1.446413 19 O 6.482075 5.022424 2.748379 2.748379 1.445681 16 17 18 19 16 H 0.000000 17 H 3.680671 0.000000 18 O 2.719627 2.719627 0.000000 19 O 3.504677 3.504677 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): 2.5196698 0.6828867 0.6068385 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3592235647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100423043330 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 0.000062744 0.000008668 0.000303265 2 6 0.000062744 -0.000008669 0.000303262 3 6 0.000069607 0.000022731 -0.000076328 4 6 0.000069751 -0.000009533 -0.000486169 5 6 0.000069751 0.000009533 -0.000486172 6 6 0.000069608 -0.000022732 -0.000076328 7 6 0.000060520 0.000039764 0.000592764 8 6 0.000060520 -0.000039764 0.000592765 9 1 0.000005531 0.000002004 -0.000006809 10 1 -0.000003683 0.000003430 -0.000068959 11 1 -0.000003683 -0.000003430 -0.000068960 12 1 0.000005531 -0.000002004 -0.000006810 13 1 0.000011474 -0.000041718 0.000064020 14 1 0.000011474 0.000041718 0.000064019 15 16 -0.000186731 0.000000001 0.000087358 16 1 0.000011478 0.000027671 0.000088563 17 1 0.000011478 -0.000027669 0.000088563 18 8 0.000641106 0.000000000 -0.000653895 19 8 -0.001029221 -0.000000001 -0.000254147 ------------------------------------------------------------------- Cartesian Forces: Max 0.001029221 RMS 0.000246175 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 = 0.017268671 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.34053 # 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 0.732147 0.710145 -0.184763 2 6 0 0.732147 -0.710145 -0.184762 3 6 0 1.935743 -1.409720 -0.154303 4 6 0 3.143833 -0.697740 -0.115165 5 6 0 3.143833 0.697740 -0.115165 6 6 0 1.935742 1.409720 -0.154304 7 6 0 -0.618031 1.343230 -0.177370 8 6 0 -0.618030 -1.343230 -0.177369 9 1 0 1.941591 -2.498082 -0.153145 10 1 0 4.086799 -1.242334 -0.081483 11 1 0 4.086799 1.242334 -0.081483 12 1 0 1.941591 2.498082 -0.153146 13 1 0 -0.690219 2.152760 0.577177 14 1 0 -0.690219 -2.152760 0.577178 15 16 0 -1.738704 0.000000 0.155691 16 1 0 -0.838101 1.849830 -1.139529 17 1 0 -0.838101 -1.849831 -1.139528 18 8 0 -2.803467 0.000000 -0.823346 19 8 0 -2.081160 0.000000 1.560273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420289 0.000000 3 C 2.437909 1.392472 0.000000 4 C 2.793423 2.412722 1.402829 0.000000 5 C 2.412722 2.793423 2.429486 1.395480 0.000000 6 C 1.392472 2.437909 2.819441 2.429486 1.402829 7 C 1.491251 2.457515 3.755133 4.280309 3.817348 8 C 2.457515 1.491251 2.554743 3.817348 4.280309 9 H 3.428772 2.158814 1.088378 2.165193 3.414690 10 H 3.882851 3.398173 2.158787 1.089450 2.157361 11 H 3.398173 3.882851 3.415514 2.157361 1.089450 12 H 2.158814 3.428772 3.907807 3.414690 2.165193 13 H 2.164443 3.286320 4.485756 4.827488 4.158891 14 H 3.286320 2.164443 2.825393 4.158891 4.827488 15 S 2.593322 2.593322 3.947780 4.939572 4.939572 16 H 2.162438 3.151306 4.391987 4.836862 4.269945 17 H 3.151306 2.162438 2.976335 4.269945 4.836862 18 O 3.662330 3.662330 4.989493 6.029821 6.029821 19 O 3.385875 3.385875 4.589400 5.531229 5.531229 6 7 8 9 10 6 C 0.000000 7 C 2.554743 0.000000 8 C 3.755133 2.686460 0.000000 9 H 3.907807 4.616051 2.808191 0.000000 10 H 3.415514 5.369334 4.706888 2.486756 0.000000 11 H 2.158787 4.706888 5.369334 4.312513 2.484668 12 H 1.088378 2.808191 4.616051 4.996165 4.312513 13 H 2.825393 1.109005 3.577219 5.393527 5.897490 14 H 4.485756 3.577219 1.109005 2.753006 4.907403 15 S 3.947780 1.780760 1.780760 4.458740 5.961218 16 H 2.976335 1.109425 3.342127 5.253950 5.910633 17 H 4.391987 3.342127 1.109425 3.019912 5.073770 18 O 4.989493 2.645314 2.645314 5.404180 7.040562 19 O 4.589400 2.639018 2.639018 5.035747 6.502498 11 12 13 14 15 11 H 0.000000 12 H 2.486756 0.000000 13 H 4.907403 2.753006 0.000000 14 H 5.897490 5.393527 4.305520 0.000000 15 S 5.961218 4.458741 2.431326 2.431326 0.000000 16 H 5.073770 3.019912 1.749489 4.357715 2.431163 17 H 5.910633 5.253949 4.357715 1.749489 2.431163 18 O 7.040562 5.404180 3.325907 3.325907 1.446456 19 O 6.502498 5.035747 2.745100 2.745100 1.445727 16 17 18 19 16 H 0.000000 17 H 3.699661 0.000000 18 O 2.717445 2.717445 0.000000 19 O 3.500857 3.500857 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): 2.5204793 0.6821849 0.6061577 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3187132629 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100547904025 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 0.000058833 0.000009051 0.000284804 2 6 0.000058833 -0.000009050 0.000284807 3 6 0.000062229 0.000022287 -0.000072440 4 6 0.000058783 -0.000009389 -0.000457468 5 6 0.000058783 0.000009389 -0.000457459 6 6 0.000062229 -0.000022287 -0.000072435 7 6 0.000056023 0.000036692 0.000560711 8 6 0.000056023 -0.000036691 0.000560711 9 1 0.000004936 0.000001969 -0.000006451 10 1 -0.000004795 0.000003408 -0.000064793 11 1 -0.000004795 -0.000003409 -0.000064790 12 1 0.000004935 -0.000001969 -0.000006448 13 1 0.000010848 -0.000041068 0.000059183 14 1 0.000010848 0.000041070 0.000059185 15 16 -0.000171274 -0.000000001 0.000082382 16 1 0.000010966 0.000025003 0.000085501 17 1 0.000010966 -0.000025006 0.000085502 18 8 0.000618927 -0.000000001 -0.000606490 19 8 -0.000963295 0.000000002 -0.000254011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963295 RMS 0.000231954 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 = 0.018479810 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.58483 # 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 0.733122 0.710089 -0.178579 2 6 0 0.733122 -0.710090 -0.178578 3 6 0 1.936989 -1.409644 -0.155890 4 6 0 3.145321 -0.697755 -0.125090 5 6 0 3.145321 0.697755 -0.125091 6 6 0 1.936988 1.409645 -0.155890 7 6 0 -0.616613 1.343855 -0.165163 8 6 0 -0.616613 -1.343855 -0.165162 9 1 0 1.942793 -2.498012 -0.154832 10 1 0 4.088500 -1.242351 -0.098105 11 1 0 4.088500 1.242351 -0.098106 12 1 0 1.942793 2.498012 -0.154833 13 1 0 -0.687625 2.146818 0.596604 14 1 0 -0.687625 -2.146818 0.596606 15 16 0 -1.739728 0.000000 0.156268 16 1 0 -0.836309 1.859307 -1.122773 17 1 0 -0.836309 -1.859308 -1.122772 18 8 0 -2.794120 0.000000 -0.833985 19 8 0 -2.097072 0.000000 1.557185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420179 0.000000 3 C 2.437844 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 2.437844 2.819289 2.429434 1.402784 7 C 1.491182 2.457774 3.755360 4.280412 3.817224 8 C 2.457774 1.491182 2.554465 3.817224 4.280412 9 H 3.428670 2.158827 1.088383 2.165152 3.414657 10 H 3.882919 3.398285 2.158779 1.089449 2.157388 11 H 3.398285 3.882919 3.415468 2.157388 1.089449 12 H 2.158827 3.428670 3.907661 3.414657 2.165152 13 H 2.164168 3.283497 4.483667 4.827414 4.160782 14 H 3.283497 2.164168 2.828121 4.160782 4.827413 15 S 2.594482 2.594482 3.950036 4.942644 4.942644 16 H 2.162249 3.155379 4.394552 4.836044 4.265906 17 H 3.155379 2.162249 2.971235 4.265906 4.836044 18 O 3.657215 3.657215 4.983001 6.022156 6.022156 19 O 3.395159 3.395159 4.603843 5.549739 5.549739 6 7 8 9 10 6 C 0.000000 7 C 2.554465 0.000000 8 C 3.755360 2.687710 0.000000 9 H 3.907661 4.616341 2.807622 0.000000 10 H 3.415468 5.369455 4.706685 2.486757 0.000000 11 H 2.158779 4.706685 5.369455 4.312492 2.484702 12 H 1.088383 2.807622 4.616341 4.996023 4.312492 13 H 2.828121 1.109091 3.573532 5.390566 5.897496 14 H 4.483667 3.573532 1.109091 2.758096 4.910403 15 S 3.950036 1.780632 1.780632 4.460696 5.964594 16 H 2.971235 1.109493 3.350453 5.257998 5.909651 17 H 4.394552 3.350453 1.109493 3.011355 5.067970 18 O 4.983001 2.644770 2.644770 5.398116 7.032454 19 O 4.603843 2.638975 2.638975 5.048918 6.522632 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 4.910403 2.758096 0.000000 14 H 5.897496 5.390566 4.293636 0.000000 15 S 5.964594 4.460696 2.430976 2.430976 0.000000 16 H 5.067970 3.011355 1.749580 4.362042 2.430872 17 H 5.909651 5.257998 4.362042 1.749580 2.430872 18 O 7.032454 5.398116 3.330576 3.330576 1.446494 19 O 6.522632 5.048918 2.741912 2.741912 1.445774 16 17 18 19 16 H 0.000000 17 H 3.718615 0.000000 18 O 2.715409 2.715409 0.000000 19 O 3.496959 3.496959 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): 2.5212381 0.6815202 0.6055128 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2803145908 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100665434491 A.U. after 12 cycles NFock= 11 Conv=0.94D-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 0.000055041 0.000009365 0.000266824 2 6 0.000055042 -0.000009367 0.000266819 3 6 0.000055360 0.000021866 -0.000068523 4 6 0.000048616 -0.000009299 -0.000429338 5 6 0.000048616 0.000009299 -0.000429352 6 6 0.000055361 -0.000021866 -0.000068527 7 6 0.000051649 0.000033765 0.000528943 8 6 0.000051649 -0.000033766 0.000528942 9 1 0.000004379 0.000001935 -0.000006087 10 1 -0.000005816 0.000003389 -0.000060713 11 1 -0.000005815 -0.000003388 -0.000060718 12 1 0.000004380 -0.000001935 -0.000006092 13 1 0.000010226 -0.000040362 0.000054398 14 1 0.000010224 0.000040359 0.000054393 15 16 -0.000156819 0.000000002 0.000077492 16 1 0.000010477 0.000022368 0.000082409 17 1 0.000010479 -0.000022363 0.000082407 18 8 0.000595833 0.000000002 -0.000560441 19 8 -0.000898884 -0.000000004 -0.000252835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898884 RMS 0.000218015 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 = 0.019806698 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.82914 # 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 0.734078 0.710037 -0.172414 2 6 0 0.734078 -0.710037 -0.172413 3 6 0 1.938160 -1.409572 -0.157485 4 6 0 3.146677 -0.697769 -0.135001 5 6 0 3.146677 0.697770 -0.135002 6 6 0 1.938160 1.409572 -0.157486 7 6 0 -0.615205 1.344452 -0.152915 8 6 0 -0.615205 -1.344452 -0.152915 9 1 0 1.943921 -2.497945 -0.156525 10 1 0 4.090021 -1.242366 -0.114691 11 1 0 4.090021 1.242367 -0.114692 12 1 0 1.943921 2.497945 -0.156527 13 1 0 -0.685036 2.140735 0.616060 14 1 0 -0.685036 -2.140735 0.616061 15 16 0 -1.740693 0.000000 0.156843 16 1 0 -0.834550 1.868761 -1.105860 17 1 0 -0.834550 -1.868761 -1.105859 18 8 0 -2.784583 0.000000 -0.844524 19 8 0 -2.112899 0.000000 1.553933 --------------------------------------------------------------------- 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 2.793555 2.412920 1.402741 0.000000 5 C 2.412920 2.793555 2.429384 1.395539 0.000000 6 C 1.392619 2.437782 2.819145 2.429384 1.402741 7 C 1.491116 2.458021 3.755575 4.280507 3.817103 8 C 2.458021 1.491116 2.554199 3.817103 4.280507 9 H 3.428574 2.158839 1.088388 2.165113 3.414626 10 H 3.882984 3.398391 2.158771 1.089448 2.157415 11 H 3.398391 3.882984 3.415423 2.157415 1.089448 12 H 2.158839 3.428574 3.907521 3.414626 2.165113 13 H 2.163902 3.280621 4.481541 4.827341 4.162723 14 H 3.280621 2.163902 2.830923 4.162723 4.827341 15 S 2.595584 2.595584 3.952171 4.945548 4.945548 16 H 2.162072 3.159448 4.397136 4.835267 4.261919 17 H 3.159448 2.162072 2.966174 4.261919 4.835267 18 O 3.651966 3.651966 4.976265 6.014162 6.014162 19 O 3.404365 3.404365 4.618108 5.567990 5.567990 6 7 8 9 10 6 C 0.000000 7 C 2.554199 0.000000 8 C 3.755575 2.688904 0.000000 9 H 3.907521 4.616617 2.807078 0.000000 10 H 3.415423 5.369566 4.706488 2.486759 0.000000 11 H 2.158771 4.706488 5.369566 4.312473 2.484733 12 H 1.088388 2.807078 4.616617 4.995889 4.312473 13 H 2.830923 1.109174 3.569696 5.387546 5.897502 14 H 4.481541 3.569696 1.109174 2.763313 4.913474 15 S 3.952171 1.780512 1.780512 4.462545 5.967783 16 H 2.966173 1.109556 3.358713 5.262058 5.908716 17 H 4.397135 3.358713 1.109556 3.002833 5.062230 18 O 4.976265 2.644253 2.644253 5.391829 7.023981 19 O 4.618108 2.638933 2.638933 5.061935 6.542476 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 4.913474 2.763314 0.000000 14 H 5.897503 5.387546 4.281470 0.000000 15 S 5.967783 4.462545 2.430646 2.430646 0.000000 16 H 5.062230 3.002833 1.749667 4.366168 2.430593 17 H 5.908716 5.262057 4.366168 1.749667 2.430593 18 O 7.023981 5.391829 3.335289 3.335289 1.446527 19 O 6.542476 5.061935 2.738821 2.738822 1.445821 16 17 18 19 16 H 0.000000 17 H 3.737522 0.000000 18 O 2.713521 2.713521 0.000000 19 O 3.492984 3.492985 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): 2.5219473 0.6808924 0.6049037 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2440256252 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.chk" B after Tr= 0.000153 0.000000 0.000408 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100775765585 A.U. after 12 cycles NFock= 11 Conv=0.80D-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 0.000051399 0.000009680 0.000249285 2 6 0.000051398 -0.000009678 0.000249292 3 6 0.000048930 0.000021463 -0.000064606 4 6 0.000039260 -0.000009195 -0.000401794 5 6 0.000039260 0.000009195 -0.000401772 6 6 0.000048929 -0.000021463 -0.000064599 7 6 0.000047388 0.000030976 0.000497457 8 6 0.000047388 -0.000030974 0.000497458 9 1 0.000003860 0.000001903 -0.000005735 10 1 -0.000006745 0.000003369 -0.000056731 11 1 -0.000006747 -0.000003370 -0.000056725 12 1 0.000003860 -0.000001903 -0.000005729 13 1 0.000009606 -0.000039592 0.000049651 14 1 0.000009608 0.000039595 0.000049659 15 16 -0.000143324 -0.000000003 0.000072676 16 1 0.000010015 0.000019755 0.000079283 17 1 0.000010012 -0.000019763 0.000079285 18 8 0.000571858 -0.000000002 -0.000515695 19 8 -0.000835955 0.000000006 -0.000250660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000835955 RMS 0.000204346 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 = 0.021279773 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.07344 # 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 0.735013 0.709987 -0.166266 2 6 0 0.735013 -0.709987 -0.166266 3 6 0 1.939256 -1.409504 -0.159090 4 6 0 3.147899 -0.697783 -0.144898 5 6 0 3.147899 0.697783 -0.144898 6 6 0 1.939256 1.409504 -0.159090 7 6 0 -0.613808 1.345019 -0.140629 8 6 0 -0.613808 -1.345019 -0.140628 9 1 0 1.944975 -2.497881 -0.158227 10 1 0 4.091361 -1.242381 -0.131242 11 1 0 4.091361 1.242381 -0.131243 12 1 0 1.944975 2.497881 -0.158227 13 1 0 -0.682452 2.134511 0.635537 14 1 0 -0.682452 -2.134511 0.635538 15 16 0 -1.741600 0.000000 0.157415 16 1 0 -0.832822 1.878185 -1.088793 17 1 0 -0.832822 -1.878186 -1.088791 18 8 0 -2.774858 0.000000 -0.854960 19 8 0 -2.128636 0.000000 1.550519 --------------------------------------------------------------------- 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 2.793616 2.413012 1.402699 0.000000 5 C 2.413012 2.793616 2.429337 1.395566 0.000000 6 C 1.392687 2.437723 2.819008 2.429337 1.402699 7 C 1.491053 2.458256 3.755779 4.280595 3.816984 8 C 2.458256 1.491053 2.553945 3.816984 4.280595 9 H 3.428482 2.158851 1.088392 2.165077 3.414597 10 H 3.883045 3.398491 2.158764 1.089447 2.157440 11 H 3.398491 3.883045 3.415381 2.157440 1.089447 12 H 2.158851 3.428482 3.907390 3.414597 2.165077 13 H 2.163646 3.277692 4.479378 4.827272 4.164715 14 H 3.277692 2.163646 2.833800 4.164715 4.827272 15 S 2.596625 2.596625 3.954185 4.948282 4.948282 16 H 2.161909 3.163510 4.399735 4.834531 4.257984 17 H 3.163511 2.161909 2.961153 4.257984 4.834531 18 O 3.646584 3.646584 4.969287 6.005842 6.005842 19 O 3.413490 3.413490 4.632193 5.585979 5.585979 6 7 8 9 10 6 C 0.000000 7 C 2.553945 0.000000 8 C 3.755779 2.690039 0.000000 9 H 3.907390 4.616878 2.806558 0.000000 10 H 3.415381 5.369669 4.706297 2.486761 0.000000 11 H 2.158764 4.706297 5.369669 4.312455 2.484763 12 H 1.088392 2.806558 4.616878 4.995762 4.312455 13 H 2.833800 1.109253 3.565709 5.384468 5.897511 14 H 4.479378 3.565709 1.109253 2.768659 4.916618 15 S 3.954185 1.780399 1.780399 4.464289 5.970784 16 H 2.961153 1.109616 3.366902 5.266125 5.907827 17 H 4.399735 3.366902 1.109616 2.994350 5.056553 18 O 4.969287 2.643764 2.643764 5.385320 7.015144 19 O 4.632193 2.638894 2.638894 5.074794 6.562027 11 12 13 14 15 11 H 0.000000 12 H 2.486761 0.000000 13 H 4.916618 2.768658 0.000000 14 H 5.897511 5.384467 4.269022 0.000000 15 S 5.970784 4.464289 2.430336 2.430336 0.000000 16 H 5.056553 2.994350 1.749750 4.370087 2.430327 17 H 5.907827 5.266125 4.370087 1.749750 2.430327 18 O 7.015144 5.385320 3.340043 3.340043 1.446557 19 O 6.562026 5.074793 2.735832 2.735832 1.445868 16 17 18 19 16 H 0.000000 17 H 3.756371 0.000000 18 O 2.711782 2.711782 0.000000 19 O 3.488936 3.488936 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): 2.5226083 0.6803016 0.6043303 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2098451638 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100879022165 A.U. after 12 cycles NFock= 11 Conv=0.78D-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 0.000047909 0.000009995 0.000232182 2 6 0.000047910 -0.000009997 0.000232167 3 6 0.000042916 0.000021087 -0.000060657 4 6 0.000030693 -0.000009080 -0.000374751 5 6 0.000030692 0.000009080 -0.000374773 6 6 0.000042918 -0.000021089 -0.000060666 7 6 0.000043236 0.000028315 0.000466245 8 6 0.000043237 -0.000028318 0.000466245 9 1 0.000003377 0.000001873 -0.000005371 10 1 -0.000007593 0.000003351 -0.000052821 11 1 -0.000007592 -0.000003349 -0.000052829 12 1 0.000003378 -0.000001873 -0.000005377 13 1 0.000008997 -0.000038769 0.000044969 14 1 0.000008995 0.000038766 0.000044960 15 16 -0.000130777 0.000000005 0.000067938 16 1 0.000009569 0.000017191 0.000076132 17 1 0.000009572 -0.000017182 0.000076131 18 8 0.000547037 0.000000001 -0.000472226 19 8 -0.000774472 -0.000000007 -0.000247498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774472 RMS 0.000190935 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 = 0.022926267 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.31775 # 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 0.735927 0.709940 -0.160135 2 6 0 0.735927 -0.709940 -0.160135 3 6 0 1.940277 -1.409440 -0.160701 4 6 0 3.148989 -0.697796 -0.154780 5 6 0 3.148989 0.697796 -0.154781 6 6 0 1.940277 1.409440 -0.160702 7 6 0 -0.612421 1.345557 -0.128306 8 6 0 -0.612421 -1.345557 -0.128305 9 1 0 1.945955 -2.497821 -0.159933 10 1 0 4.092522 -1.242395 -0.147758 11 1 0 4.092521 1.242395 -0.147760 12 1 0 1.945955 2.497821 -0.159935 13 1 0 -0.679875 2.128147 0.655029 14 1 0 -0.679875 -2.128147 0.655030 15 16 0 -1.742447 0.000000 0.157984 16 1 0 -0.831126 1.887576 -1.071573 17 1 0 -0.831125 -1.887577 -1.071573 18 8 0 -2.764946 0.000000 -0.865293 19 8 0 -2.144282 0.000000 1.546941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419879 0.000000 3 C 2.437669 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 2.437669 2.818880 2.429293 1.402660 7 C 1.490994 2.458479 3.755971 4.280676 3.816870 8 C 2.458479 1.490994 2.553702 3.816870 4.280676 9 H 3.428396 2.158863 1.088397 2.165042 3.414570 10 H 3.883103 3.398586 2.158756 1.089446 2.157463 11 H 3.398586 3.883103 3.415341 2.157463 1.089446 12 H 2.158863 3.428396 3.907265 3.414570 2.165042 13 H 2.163400 3.274710 4.477179 4.827209 4.166760 14 H 3.274710 2.163400 2.836750 4.166760 4.827209 15 S 2.597606 2.597606 3.956076 4.950847 4.950847 16 H 2.161759 3.167565 4.402349 4.833836 4.254103 17 H 3.167564 2.161759 2.956176 4.254103 4.833836 18 O 3.641068 3.641068 4.962066 5.997197 5.997197 19 O 3.422532 3.422532 4.646094 5.603703 5.603703 6 7 8 9 10 6 C 0.000000 7 C 2.553702 0.000000 8 C 3.755971 2.691113 0.000000 9 H 3.907265 4.617125 2.806065 0.000000 10 H 3.415341 5.369763 4.706113 2.486763 0.000000 11 H 2.158756 4.706113 5.369763 4.312437 2.484791 12 H 1.088397 2.806065 4.617125 4.995643 4.312437 13 H 2.836750 1.109329 3.561570 5.381332 5.897524 14 H 4.477179 3.561570 1.109329 2.774131 4.919836 15 S 3.956076 1.780294 1.780294 4.465926 5.973599 16 H 2.956176 1.109672 3.375017 5.270197 5.906984 17 H 4.402349 3.375016 1.109672 2.985911 5.050940 18 O 4.962066 2.643301 2.643301 5.378590 7.005945 19 O 4.646094 2.638858 2.638858 5.087491 6.581282 11 12 13 14 15 11 H 0.000000 12 H 2.486763 0.000000 13 H 4.919836 2.774131 0.000000 14 H 5.897524 5.381332 4.256295 0.000000 15 S 5.973599 4.465926 2.430047 2.430047 0.000000 16 H 5.050940 2.985910 1.749831 4.373794 2.430075 17 H 5.906984 5.270197 4.373794 1.749831 2.430075 18 O 7.005945 5.378590 3.344834 3.344834 1.446582 19 O 6.581282 5.087492 2.732948 2.732948 1.445916 16 17 18 19 16 H 0.000000 17 H 3.775153 0.000000 18 O 2.710195 2.710195 0.000000 19 O 3.484816 3.484816 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): 2.5232223 0.6797476 0.6037926 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1777729872 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100975322932 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=1.31D-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 0.000044527 0.000010236 0.000215455 2 6 0.000044526 -0.000010233 0.000215476 3 6 0.000037415 0.000020735 -0.000056727 4 6 0.000022838 -0.000009035 -0.000348258 5 6 0.000022838 0.000009035 -0.000348238 6 6 0.000037412 -0.000020734 -0.000056718 7 6 0.000039195 0.000025813 0.000435298 8 6 0.000039194 -0.000025810 0.000435298 9 1 0.000002931 0.000001845 -0.000005022 10 1 -0.000008354 0.000003333 -0.000049008 11 1 -0.000008356 -0.000003334 -0.000048998 12 1 0.000002930 -0.000001845 -0.000005015 13 1 0.000008389 -0.000037881 0.000040321 14 1 0.000008391 0.000037883 0.000040329 15 16 -0.000119103 -0.000000007 0.000063316 16 1 0.000009149 0.000014644 0.000072947 17 1 0.000009146 -0.000014654 0.000072947 18 8 0.000521338 0.000000000 -0.000430042 19 8 -0.000714406 0.000000009 -0.000243361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714406 RMS 0.000177770 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 = 0.024776538 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.56205 # 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 0.736821 0.709895 -0.154020 2 6 0 0.736821 -0.709895 -0.154019 3 6 0 1.941222 -1.409379 -0.162319 4 6 0 3.149946 -0.697809 -0.164648 5 6 0 3.149946 0.697809 -0.164649 6 6 0 1.941222 1.409379 -0.162320 7 6 0 -0.611044 1.346063 -0.115948 8 6 0 -0.611044 -1.346063 -0.115948 9 1 0 1.946861 -2.497765 -0.161645 10 1 0 4.093503 -1.242408 -0.164242 11 1 0 4.093503 1.242408 -0.164242 12 1 0 1.946861 2.497765 -0.161645 13 1 0 -0.677306 2.121645 0.674529 14 1 0 -0.677306 -2.121644 0.674530 15 16 0 -1.743236 0.000000 0.158550 16 1 0 -0.829459 1.896928 -1.054207 17 1 0 -0.829459 -1.896929 -1.054205 18 8 0 -2.754849 0.000000 -0.875520 19 8 0 -2.159834 0.000000 1.543200 --------------------------------------------------------------------- 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 2.818759 2.429251 1.402622 7 C 1.490939 2.458689 3.756152 4.280751 3.816759 8 C 2.458689 1.490939 2.553473 3.816759 4.280751 9 H 3.428314 2.158873 1.088400 2.165009 3.414545 10 H 3.883157 3.398675 2.158749 1.089445 2.157485 11 H 3.398675 3.883157 3.415303 2.157485 1.089445 12 H 2.158873 3.428314 3.907148 3.414545 2.165009 13 H 2.163165 3.271676 4.474946 4.827152 4.168859 14 H 3.271676 2.163165 2.839776 4.168859 4.827152 15 S 2.598525 2.598525 3.957846 4.953244 4.953244 16 H 2.161623 3.171608 4.404975 4.833180 4.250278 17 H 3.171608 2.161623 2.951244 4.250278 4.833181 18 O 3.635419 3.635419 4.954603 5.988228 5.988228 19 O 3.431488 3.431489 4.659808 5.621160 5.621160 6 7 8 9 10 6 C 0.000000 7 C 2.553473 0.000000 8 C 3.756152 2.692126 0.000000 9 H 3.907148 4.617356 2.805599 0.000000 10 H 3.415303 5.369849 4.705937 2.486765 0.000000 11 H 2.158749 4.705937 5.369849 4.312421 2.484816 12 H 1.088400 2.805599 4.617356 4.995530 4.312421 13 H 2.839776 1.109402 3.557280 5.378140 5.897543 14 H 4.474945 3.557280 1.109402 2.779731 4.923131 15 S 3.957846 1.780195 1.780195 4.467457 5.976228 16 H 2.951244 1.109723 3.383050 5.274272 5.906185 17 H 4.404975 3.383050 1.109723 2.977519 5.045393 18 O 4.954603 2.642865 2.642865 5.371641 6.996387 19 O 4.659808 2.638827 2.638827 5.100026 6.600240 11 12 13 14 15 11 H 0.000000 12 H 2.486765 0.000000 13 H 4.923131 2.779731 0.000000 14 H 5.897543 5.378139 4.243289 0.000000 15 S 5.976228 4.467457 2.429777 2.429777 0.000000 16 H 5.045393 2.977519 1.749907 4.377283 2.429836 17 H 5.906185 5.274272 4.377283 1.749907 2.429836 18 O 6.996387 5.371641 3.349659 3.349659 1.446604 19 O 6.600240 5.100026 2.730175 2.730175 1.445963 16 17 18 19 16 H 0.000000 17 H 3.793857 0.000000 18 O 2.708763 2.708763 0.000000 19 O 3.480625 3.480625 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): 2.5237905 0.6792302 0.6032905 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1478055064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101064780162 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 0.000041307 0.000010489 0.000199143 2 6 0.000041308 -0.000010492 0.000199124 3 6 0.000032294 0.000020404 -0.000052778 4 6 0.000015737 -0.000008962 -0.000322208 5 6 0.000015736 0.000008961 -0.000322228 6 6 0.000032297 -0.000020404 -0.000052782 7 6 0.000035243 0.000023438 0.000404604 8 6 0.000035244 -0.000023441 0.000404603 9 1 0.000002517 0.000001819 -0.000004662 10 1 -0.000009041 0.000003318 -0.000045253 11 1 -0.000009039 -0.000003316 -0.000045262 12 1 0.000002518 -0.000001818 -0.000004668 13 1 0.000007793 -0.000036939 0.000035742 14 1 0.000007792 0.000036938 0.000035733 15 16 -0.000108353 0.000000010 0.000058797 16 1 0.000008745 0.000012155 0.000069732 17 1 0.000008746 -0.000012145 0.000069732 18 8 0.000494853 -0.000000002 -0.000389040 19 8 -0.000655698 -0.000000009 -0.000238328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655698 RMS 0.000164840 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 = 0.026884362 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.80636 # 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 0.737693 0.709853 -0.147919 2 6 0 0.737693 -0.709853 -0.147918 3 6 0 1.942092 -1.409323 -0.163943 4 6 0 3.150770 -0.697821 -0.174502 5 6 0 3.150770 0.697821 -0.174502 6 6 0 1.942092 1.409323 -0.163944 7 6 0 -0.609679 1.346537 -0.103558 8 6 0 -0.609679 -1.346537 -0.103558 9 1 0 1.947692 -2.497712 -0.163360 10 1 0 4.094307 -1.242420 -0.180692 11 1 0 4.094307 1.242420 -0.180693 12 1 0 1.947692 2.497712 -0.163361 13 1 0 -0.674747 2.115004 0.694032 14 1 0 -0.674747 -2.115004 0.694032 15 16 0 -1.743966 0.000000 0.159112 16 1 0 -0.827821 1.906236 -1.036694 17 1 0 -0.827821 -1.906237 -1.036693 18 8 0 -2.744569 0.000000 -0.885640 19 8 0 -2.175289 0.000000 1.539296 --------------------------------------------------------------------- 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 C 1.490887 2.458886 3.756321 4.280819 3.816654 8 C 2.458886 1.490887 2.553257 3.816654 4.280819 9 H 3.428238 2.158883 1.088404 2.164979 3.414521 10 H 3.883208 3.398758 2.158742 1.089444 2.157506 11 H 3.398758 3.883208 3.415267 2.157506 1.089444 12 H 2.158883 3.428238 3.907039 3.414521 2.164979 13 H 2.162941 3.268591 4.472678 4.827103 4.171013 14 H 3.268591 2.162941 2.842878 4.171013 4.827103 15 S 2.599383 2.599383 3.959492 4.955472 4.955472 16 H 2.161501 3.175639 4.407612 4.832564 4.246508 17 H 3.175638 2.161501 2.946359 4.246508 4.832564 18 O 3.629638 3.629638 4.946901 5.978938 5.978938 19 O 3.440356 3.440356 4.673333 5.638348 5.638348 6 7 8 9 10 6 C 0.000000 7 C 2.553257 0.000000 8 C 3.756321 2.693074 0.000000 9 H 3.907039 4.617573 2.805161 0.000000 10 H 3.415267 5.369928 4.705770 2.486767 0.000000 11 H 2.158742 4.705770 5.369928 4.312406 2.484841 12 H 1.088404 2.805161 4.617573 4.995425 4.312406 13 H 2.842878 1.109471 3.552837 5.374892 5.897569 14 H 4.472678 3.552837 1.109471 2.785458 4.926502 15 S 3.959492 1.780103 1.780103 4.468881 5.978671 16 H 2.946359 1.109770 3.390997 5.278347 5.905431 17 H 4.407612 3.390997 1.109770 2.969179 5.039913 18 O 4.946900 2.642455 2.642455 5.364473 6.986471 19 O 4.673333 2.638800 2.638800 5.112395 6.618897 11 12 13 14 15 11 H 0.000000 12 H 2.486767 0.000000 13 H 4.926502 2.785458 0.000000 14 H 5.897569 5.374892 4.230008 0.000000 15 S 5.978671 4.468881 2.429529 2.429529 0.000000 16 H 5.039913 2.969179 1.749979 4.380550 2.429611 17 H 5.905431 5.278347 4.380549 1.749979 2.429611 18 O 6.986471 5.364473 3.354514 3.354514 1.446621 19 O 6.618897 5.112395 2.727515 2.727515 1.446011 16 17 18 19 16 H 0.000000 17 H 3.812473 0.000000 18 O 2.707486 2.707485 0.000000 19 O 3.476367 3.476367 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): 2.5243140 0.6787495 0.6028239 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1199425750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101147499589 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=1.32D-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 0.000038219 0.000010708 0.000183139 2 6 0.000038219 -0.000010704 0.000183152 3 6 0.000027610 0.000020096 -0.000048850 4 6 0.000009337 -0.000008912 -0.000296654 5 6 0.000009337 0.000008912 -0.000296632 6 6 0.000027608 -0.000020095 -0.000048849 7 6 0.000031411 0.000021228 0.000374165 8 6 0.000031410 -0.000021225 0.000374166 9 1 0.000002140 0.000001794 -0.000004312 10 1 -0.000009644 0.000003302 -0.000041587 11 1 -0.000009646 -0.000003303 -0.000041580 12 1 0.000002139 -0.000001794 -0.000004305 13 1 0.000007196 -0.000035934 0.000031200 14 1 0.000007196 0.000035935 0.000031207 15 16 -0.000098508 -0.000000010 0.000054312 16 1 0.000008361 0.000009682 0.000066480 17 1 0.000008361 -0.000009690 0.000066479 18 8 0.000467583 0.000000003 -0.000349206 19 8 -0.000598328 0.000000009 -0.000232324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598328 RMS 0.000152135 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 = 0.029297429 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 19.05066 # 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 0.738543 0.709815 -0.141831 2 6 0 0.738543 -0.709815 -0.141831 3 6 0 1.942885 -1.409270 -0.165571 4 6 0 3.151463 -0.697832 -0.184341 5 6 0 3.151463 0.697832 -0.184341 6 6 0 1.942885 1.409270 -0.165572 7 6 0 -0.608325 1.346979 -0.091138 8 6 0 -0.608325 -1.346979 -0.091138 9 1 0 1.948449 -2.497664 -0.165079 10 1 0 4.094932 -1.242431 -0.197112 11 1 0 4.094932 1.242432 -0.197112 12 1 0 1.948449 2.497664 -0.165080 13 1 0 -0.672201 2.108227 0.713529 14 1 0 -0.672200 -2.108226 0.713531 15 16 0 -1.744637 0.000000 0.159671 16 1 0 -0.826211 1.915495 -1.019040 17 1 0 -0.826211 -1.915496 -1.019039 18 8 0 -2.734106 0.000000 -0.895650 19 8 0 -2.190645 0.000000 1.535229 --------------------------------------------------------------------- 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 1.395663 0.000000 6 C 1.392926 2.437524 2.818541 2.429175 1.402554 7 C 1.490839 2.459069 3.756477 4.280881 3.816554 8 C 2.459069 1.490839 2.553056 3.816554 4.280881 9 H 3.428167 2.158893 1.088408 2.164950 3.414499 10 H 3.883255 3.398836 2.158735 1.089443 2.157526 11 H 3.398836 3.883255 3.415234 2.157526 1.089443 12 H 2.158893 3.428167 3.906938 3.414499 2.164950 13 H 2.162728 3.265455 4.470378 4.827063 4.173223 14 H 3.265455 2.162728 2.846055 4.173223 4.827063 15 S 2.600178 2.600178 3.961016 4.957531 4.957531 16 H 2.161392 3.179654 4.410257 4.831986 4.242796 17 H 3.179654 2.161392 2.941524 4.242796 4.831986 18 O 3.623724 3.623724 4.938958 5.969326 5.969326 19 O 3.449131 3.449132 4.686666 5.655264 5.655264 6 7 8 9 10 6 C 0.000000 7 C 2.553056 0.000000 8 C 3.756477 2.693958 0.000000 9 H 3.906938 4.617774 2.804752 0.000000 10 H 3.415234 5.370000 4.705612 2.486770 0.000000 11 H 2.158735 4.705612 5.370000 4.312392 2.484863 12 H 1.088408 2.804752 4.617774 4.995327 4.312392 13 H 2.846055 1.109535 3.548241 5.371590 5.897604 14 H 4.470377 3.548241 1.109535 2.791312 4.929952 15 S 3.961016 1.780018 1.780018 4.470198 5.980928 16 H 2.941524 1.109814 3.398854 5.282419 5.904719 17 H 4.410257 3.398854 1.109814 2.960896 5.034504 18 O 4.938958 2.642071 2.642071 5.357087 6.976199 19 O 4.686666 2.638780 2.638780 5.124595 6.637253 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 4.929952 2.791311 0.000000 14 H 5.897604 5.371590 4.216453 0.000000 15 S 5.980928 4.470198 2.429300 2.429300 0.000000 16 H 5.034504 2.960896 1.750046 4.383589 2.429400 17 H 5.904720 5.282420 4.383589 1.750046 2.429400 18 O 6.976199 5.357087 3.359395 3.359395 1.446634 19 O 6.637252 5.124595 2.724974 2.724974 1.446058 16 17 18 19 16 H 0.000000 17 H 3.830990 0.000000 18 O 2.706365 2.706365 0.000000 19 O 3.472044 3.472044 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): 2.5247939 0.6783053 0.6023926 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0941824154 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101223580221 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 0.000035309 0.000010970 0.000167484 2 6 0.000035309 -0.000010972 0.000167474 3 6 0.000023255 0.000019811 -0.000044915 4 6 0.000003666 -0.000008802 -0.000271487 5 6 0.000003666 0.000008801 -0.000271510 6 6 0.000023257 -0.000019811 -0.000044915 7 6 0.000027662 0.000019151 0.000343960 8 6 0.000027663 -0.000019153 0.000343958 9 1 0.000001795 0.000001771 -0.000003951 10 1 -0.000010178 0.000003288 -0.000037976 11 1 -0.000010176 -0.000003287 -0.000037983 12 1 0.000001796 -0.000001771 -0.000003959 13 1 0.000006610 -0.000034872 0.000026726 14 1 0.000006609 0.000034870 0.000026719 15 16 -0.000089490 0.000000010 0.000049905 16 1 0.000007993 0.000007271 0.000063195 17 1 0.000007995 -0.000007262 0.000063195 18 8 0.000439512 -0.000000003 -0.000310518 19 8 -0.000542252 -0.000000009 -0.000225401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542252 RMS 0.000139641 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 = 0.032091454 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 = 19.29497 # 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 0.739371 0.709779 -0.135755 2 6 0 0.739371 -0.709779 -0.135755 3 6 0 1.943602 -1.409222 -0.167203 4 6 0 3.152024 -0.697842 -0.194166 5 6 0 3.152024 0.697842 -0.194167 6 6 0 1.943602 1.409222 -0.167204 7 6 0 -0.606982 1.347387 -0.078690 8 6 0 -0.606982 -1.347387 -0.078690 9 1 0 1.949131 -2.497619 -0.166800 10 1 0 4.095380 -1.242442 -0.213500 11 1 0 4.095380 1.242442 -0.213501 12 1 0 1.949131 2.497619 -0.166802 13 1 0 -0.669667 2.101314 0.733018 14 1 0 -0.669667 -2.101313 0.733018 15 16 0 -1.745250 0.000000 0.160226 16 1 0 -0.824628 1.924699 -1.001248 17 1 0 -0.824628 -1.924700 -1.001247 18 8 0 -2.723464 0.000000 -0.905549 19 8 0 -2.205899 0.000000 1.531000 --------------------------------------------------------------------- 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 C 1.490795 2.459239 3.756622 4.280937 3.816460 8 C 2.459239 1.490795 2.552868 3.816460 4.280937 9 H 3.428102 2.158901 1.088411 2.164924 3.414479 10 H 3.883298 3.398907 2.158729 1.089442 2.157544 11 H 3.398907 3.883298 3.415203 2.157544 1.089442 12 H 2.158901 3.428102 3.906845 3.414479 2.164924 13 H 2.162527 3.262268 4.468045 4.827034 4.175490 14 H 3.262268 2.162527 2.849309 4.175490 4.827034 15 S 2.600910 2.600910 3.962416 4.959422 4.959422 16 H 2.161297 3.183653 4.412908 4.831445 4.239141 17 H 3.183653 2.161297 2.936740 4.239141 4.831445 18 O 3.617678 3.617678 4.930777 5.959396 5.959396 19 O 3.457813 3.457813 4.699804 5.671906 5.671906 6 7 8 9 10 6 C 0.000000 7 C 2.552868 0.000000 8 C 3.756622 2.694774 0.000000 9 H 3.906845 4.617959 2.804374 0.000000 10 H 3.415203 5.370065 4.705465 2.486772 0.000000 11 H 2.158729 4.705465 5.370065 4.312379 2.484883 12 H 1.088411 2.804374 4.617959 4.995237 4.312379 13 H 2.849309 1.109596 3.543492 5.368235 5.897649 14 H 4.468046 3.543492 1.109596 2.797290 4.933481 15 S 3.962417 1.779940 1.779940 4.471409 5.983001 16 H 2.936740 1.109852 3.406616 5.286487 5.904050 17 H 4.412908 3.406616 1.109852 2.952673 5.029165 18 O 4.930777 2.641712 2.641712 5.349485 6.965574 19 O 4.699804 2.638766 2.638766 5.136623 6.655303 11 12 13 14 15 11 H 0.000000 12 H 2.486772 0.000000 13 H 4.933481 2.797291 0.000000 14 H 5.897650 5.368236 4.202627 0.000000 15 S 5.983001 4.471409 2.429092 2.429092 0.000000 16 H 5.029165 2.952673 1.750109 4.386396 2.429204 17 H 5.904050 5.286486 4.386396 1.750109 2.429204 18 O 6.965574 5.349485 3.364298 3.364298 1.446644 19 O 6.655303 5.136623 2.722554 2.722554 1.446104 16 17 18 19 16 H 0.000000 17 H 3.849399 0.000000 18 O 2.705403 2.705403 0.000000 19 O 3.467658 3.467658 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): 2.5252309 0.6778976 0.6019968 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0705220634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101293114159 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 0.000032525 0.000011193 0.000152119 2 6 0.000032524 -0.000011191 0.000152124 3 6 0.000019332 0.000019548 -0.000041004 4 6 -0.000001345 -0.000008722 -0.000246769 5 6 -0.000001344 0.000008723 -0.000246751 6 6 0.000019329 -0.000019548 -0.000041005 7 6 0.000024011 0.000017233 0.000313968 8 6 0.000024010 -0.000017230 0.000313968 9 1 0.000001482 0.000001751 -0.000003603 10 1 -0.000010635 0.000003274 -0.000034435 11 1 -0.000010637 -0.000003275 -0.000034429 12 1 0.000001481 -0.000001751 -0.000003597 13 1 0.000006026 -0.000033749 0.000022293 14 1 0.000006027 0.000033750 0.000022301 15 16 -0.000081350 -0.000000010 0.000045637 16 1 0.000007643 0.000004882 0.000059875 17 1 0.000007641 -0.000004891 0.000059875 18 8 0.000410675 0.000000003 -0.000272925 19 8 -0.000487396 0.000000009 -0.000217643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487396 RMS 0.000127352 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 = 0.035372324 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 = 19.53927 # 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 0.740177 0.709746 -0.129691 2 6 0 0.740177 -0.709746 -0.129690 3 6 0 1.944242 -1.409178 -0.168838 4 6 0 3.152453 -0.697851 -0.203978 5 6 0 3.152453 0.697852 -0.203978 6 6 0 1.944242 1.409178 -0.168839 7 6 0 -0.605651 1.347761 -0.066217 8 6 0 -0.605651 -1.347761 -0.066216 9 1 0 1.949739 -2.497577 -0.168523 10 1 0 4.095652 -1.242451 -0.229860 11 1 0 4.095652 1.242451 -0.229861 12 1 0 1.949739 2.497578 -0.168524 13 1 0 -0.667148 2.094267 0.752488 14 1 0 -0.667148 -2.094267 0.752490 15 16 0 -1.745804 0.000000 0.160777 16 1 0 -0.823071 1.933844 -0.983323 17 1 0 -0.823071 -1.933845 -0.983321 18 8 0 -2.712643 0.000000 -0.915335 19 8 0 -2.221048 0.000000 1.526608 --------------------------------------------------------------------- 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 2.818356 2.429111 1.402495 7 C 1.490754 2.459394 3.756754 4.280988 3.816373 8 C 2.459394 1.490754 2.552697 3.816374 4.280988 9 H 3.428042 2.158909 1.088414 2.164900 3.414461 10 H 3.883338 3.398973 2.158723 1.089441 2.157561 11 H 3.398973 3.883338 3.415175 2.157561 1.089441 12 H 2.158909 3.428042 3.906759 3.414461 2.164900 13 H 2.162337 3.259033 4.465683 4.827018 4.177817 14 H 3.259032 2.162337 2.852639 4.177817 4.827018 15 S 2.601579 2.601579 3.963694 4.961145 4.961145 16 H 2.161215 3.187633 4.415564 4.830941 4.235546 17 H 3.187633 2.161215 2.932010 4.235546 4.830941 18 O 3.611501 3.611501 4.922358 5.949149 5.949149 19 O 3.466398 3.466398 4.712744 5.688271 5.688271 6 7 8 9 10 6 C 0.000000 7 C 2.552697 0.000000 8 C 3.756754 2.695522 0.000000 9 H 3.906759 4.618129 2.804026 0.000000 10 H 3.415175 5.370124 4.705329 2.486774 0.000000 11 H 2.158723 4.705329 5.370124 4.312368 2.484902 12 H 1.088414 2.804026 4.618129 4.995155 4.312368 13 H 2.852639 1.109653 3.538590 5.364830 5.897708 14 H 4.465683 3.538590 1.109653 2.803394 4.937090 15 S 3.963694 1.779869 1.779869 4.472513 5.984888 16 H 2.932010 1.109887 3.414278 5.290546 5.903422 17 H 4.415564 3.414278 1.109887 2.944515 5.023899 18 O 4.922359 2.641377 2.641377 5.341668 6.954598 19 O 4.712744 2.638760 2.638760 5.148478 6.673047 11 12 13 14 15 11 H 0.000000 12 H 2.486774 0.000000 13 H 4.937090 2.803394 0.000000 14 H 5.897707 5.364829 4.188534 0.000000 15 S 5.984888 4.472513 2.428904 2.428904 0.000000 16 H 5.023899 2.944515 1.750167 4.388967 2.429023 17 H 5.903422 5.290546 4.388968 1.750167 2.429023 18 O 6.954598 5.341669 3.369219 3.369219 1.446649 19 O 6.673047 5.148478 2.720261 2.720261 1.446150 16 17 18 19 16 H 0.000000 17 H 3.867690 0.000000 18 O 2.704599 2.704599 0.000000 19 O 3.463213 3.463213 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): 2.5256263 0.6775262 0.6016363 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0489638231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101356186513 A.U. after 12 cycles NFock= 11 Conv=0.67D-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 0.000029882 0.000011404 0.000137035 2 6 0.000029882 -0.000011405 0.000137032 3 6 0.000015781 0.000019307 -0.000037093 4 6 -0.000005692 -0.000008640 -0.000222383 5 6 -0.000005692 0.000008639 -0.000222400 6 6 0.000015783 -0.000019307 -0.000037094 7 6 0.000020455 0.000015469 0.000284177 8 6 0.000020456 -0.000015472 0.000284177 9 1 0.000001201 0.000001732 -0.000003253 10 1 -0.000011025 0.000003261 -0.000030944 11 1 -0.000011024 -0.000003261 -0.000030949 12 1 0.000001203 -0.000001731 -0.000003258 13 1 0.000005455 -0.000032569 0.000017930 14 1 0.000005454 0.000032568 0.000017923 15 16 -0.000073942 0.000000011 0.000041451 16 1 0.000007303 0.000002557 0.000056519 17 1 0.000007305 -0.000002548 0.000056518 18 8 0.000380989 -0.000000003 -0.000236484 19 8 -0.000433773 -0.000000010 -0.000208904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433773 RMS 0.000115254 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 = 0.039260131 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 = 19.78358 # 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 0.740961 0.709716 -0.123636 2 6 0 0.740961 -0.709716 -0.123635 3 6 0 1.944805 -1.409138 -0.170475 4 6 0 3.152750 -0.697860 -0.213774 5 6 0 3.152750 0.697860 -0.213775 6 6 0 1.944805 1.409138 -0.170476 7 6 0 -0.604333 1.348101 -0.053719 8 6 0 -0.604332 -1.348101 -0.053719 9 1 0 1.950272 -2.497540 -0.170246 10 1 0 4.095746 -1.242459 -0.246191 11 1 0 4.095746 1.242459 -0.246193 12 1 0 1.950272 2.497540 -0.170248 13 1 0 -0.664645 2.087089 0.771937 14 1 0 -0.664645 -2.087089 0.771937 15 16 0 -1.746299 0.000000 0.161324 16 1 0 -0.821540 1.942926 -0.965266 17 1 0 -0.821540 -1.942926 -0.965266 18 8 0 -2.701645 0.000000 -0.925007 19 8 0 -2.236089 0.000000 1.522054 --------------------------------------------------------------------- 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 C 1.490717 2.459535 3.756874 4.281033 3.816294 8 C 2.459535 1.490717 2.552540 3.816294 4.281033 9 H 3.427987 2.158916 1.088416 2.164878 3.414445 10 H 3.883374 3.399032 2.158718 1.089441 2.157576 11 H 3.399032 3.883374 3.415150 2.157576 1.089441 12 H 2.158916 3.427987 3.906682 3.414445 2.164878 13 H 2.162160 3.255748 4.463291 4.827015 4.180202 14 H 3.255748 2.162160 2.856044 4.180202 4.827015 15 S 2.602184 2.602184 3.964847 4.962700 4.962700 16 H 2.161147 3.191592 4.418223 4.830473 4.232010 17 H 3.191592 2.161147 2.927335 4.232010 4.830473 18 O 3.605194 3.605194 4.913704 5.938585 5.938585 19 O 3.474884 3.474884 4.725484 5.704358 5.704358 6 7 8 9 10 6 C 0.000000 7 C 2.552540 0.000000 8 C 3.756874 2.696201 0.000000 9 H 3.906682 4.618283 2.803711 0.000000 10 H 3.415150 5.370176 4.705204 2.486776 0.000000 11 H 2.158718 4.705204 5.370176 4.312357 2.484919 12 H 1.088416 2.803711 4.618283 4.995080 4.312357 13 H 2.856045 1.109706 3.533535 5.361373 5.897779 14 H 4.463292 3.533535 1.109706 2.809621 4.940781 15 S 3.964847 1.779805 1.779805 4.473509 5.986591 16 H 2.927335 1.109917 3.421835 5.294595 5.902834 17 H 4.418222 3.421835 1.109917 2.936425 5.018707 18 O 4.913704 2.641067 2.641067 5.333638 6.943271 19 O 4.725485 2.638762 2.638762 5.160156 6.690481 11 12 13 14 15 11 H 0.000000 12 H 2.486776 0.000000 13 H 4.940781 2.809622 0.000000 14 H 5.897780 5.361373 4.174177 0.000000 15 S 5.986591 4.473509 2.428737 2.428737 0.000000 16 H 5.018707 2.936425 1.750221 4.391299 2.428857 17 H 5.902834 5.294595 4.391299 1.750221 2.428857 18 O 6.943271 5.333638 3.374155 3.374155 1.446651 19 O 6.690482 5.160156 2.718097 2.718097 1.446195 16 17 18 19 16 H 0.000000 17 H 3.885852 0.000000 18 O 2.703956 2.703956 0.000000 19 O 3.458710 3.458710 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): 2.5259807 0.6771912 0.6013110 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0295045750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101412875212 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=4.43D-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 0.000027374 0.000011607 0.000122181 2 6 0.000027374 -0.000011607 0.000122182 3 6 0.000012614 0.000019092 -0.000033194 4 6 -0.000009396 -0.000008564 -0.000198380 5 6 -0.000009396 0.000008565 -0.000198363 6 6 0.000012613 -0.000019092 -0.000033195 7 6 0.000016992 0.000013867 0.000254576 8 6 0.000016991 -0.000013865 0.000254575 9 1 0.000000954 0.000001714 -0.000002906 10 1 -0.000011342 0.000003251 -0.000027515 11 1 -0.000011344 -0.000003251 -0.000027512 12 1 0.000000952 -0.000001715 -0.000002902 13 1 0.000004888 -0.000031329 0.000013607 14 1 0.000004889 0.000031330 0.000013614 15 16 -0.000067306 -0.000000011 0.000037334 16 1 0.000006980 0.000000259 0.000053125 17 1 0.000006978 -0.000000267 0.000053125 18 8 0.000350506 0.000000003 -0.000201102 19 8 -0.000381320 0.000000011 -0.000199250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381320 RMS 0.000103343 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 = 0.043970057 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 = 20.02788 # 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 0.741722 0.709689 -0.117589 2 6 0 0.741722 -0.709689 -0.117589 3 6 0 1.945292 -1.409102 -0.172113 4 6 0 3.152916 -0.697868 -0.223558 5 6 0 3.152916 0.697868 -0.223558 6 6 0 1.945292 1.409102 -0.172113 7 6 0 -0.603026 1.348405 -0.041200 8 6 0 -0.603026 -1.348405 -0.041200 9 1 0 1.950730 -2.497507 -0.171970 10 1 0 4.095665 -1.242467 -0.262497 11 1 0 4.095665 1.242467 -0.262497 12 1 0 1.950730 2.497507 -0.171971 13 1 0 -0.662161 2.079781 0.791355 14 1 0 -0.662161 -2.079780 0.791356 15 16 0 -1.746736 0.000000 0.161867 16 1 0 -0.820033 1.951938 -0.947085 17 1 0 -0.820033 -1.951939 -0.947083 18 8 0 -2.690472 0.000000 -0.934562 19 8 0 -2.251021 0.000000 1.517339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419379 0.000000 3 C 2.437382 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 2.437382 2.818204 2.429058 1.402446 7 C 1.490685 2.459662 3.756981 4.281073 3.816222 8 C 2.459662 1.490685 2.552400 3.816222 4.281073 9 H 3.427939 2.158923 1.088419 2.164858 3.414430 10 H 3.883406 3.399085 2.158713 1.089440 2.157589 11 H 3.399085 3.883406 3.415127 2.157589 1.089440 12 H 2.158923 3.427939 3.906612 3.414430 2.164858 13 H 2.161994 3.252416 4.460872 4.827027 4.182648 14 H 3.252416 2.161994 2.859526 4.182648 4.827027 15 S 2.602725 2.602725 3.965877 4.964087 4.964087 16 H 2.161093 3.195529 4.420882 4.830040 4.228534 17 H 3.195529 2.161093 2.922717 4.228534 4.830040 18 O 3.598758 3.598758 4.904814 5.927708 5.927708 19 O 3.483269 3.483269 4.738023 5.720164 5.720164 6 7 8 9 10 6 C 0.000000 7 C 2.552400 0.000000 8 C 3.756981 2.696810 0.000000 9 H 3.906612 4.618420 2.803427 0.000000 10 H 3.415127 5.370222 4.705092 2.486778 0.000000 11 H 2.158713 4.705092 5.370222 4.312348 2.484934 12 H 1.088419 2.803427 4.618420 4.995014 4.312348 13 H 2.859526 1.109755 3.528328 5.357868 5.897867 14 H 4.460872 3.528328 1.109755 2.815971 4.944553 15 S 3.965877 1.779748 1.779748 4.474398 5.988109 16 H 2.922717 1.109942 3.429284 5.298631 5.902285 17 H 4.420882 3.429284 1.109942 2.928407 5.013591 18 O 4.904814 2.640780 2.640781 5.325396 6.931598 19 O 4.738022 2.638774 2.638774 5.171655 6.707605 11 12 13 14 15 11 H 0.000000 12 H 2.486778 0.000000 13 H 4.944553 2.815971 0.000000 14 H 5.897867 5.357868 4.159561 0.000000 15 S 5.988109 4.474398 2.428589 2.428589 0.000000 16 H 5.013591 2.928408 1.750269 4.393388 2.428707 17 H 5.902285 5.298631 4.393388 1.750269 2.428707 18 O 6.931598 5.325396 3.379101 3.379101 1.446649 19 O 6.707605 5.171655 2.716066 2.716066 1.446239 16 17 18 19 16 H 0.000000 17 H 3.903878 0.000000 18 O 2.703473 2.703473 0.000000 19 O 3.454153 3.454153 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): 2.5262949 0.6768924 0.6010209 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0121427488 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101463250880 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 0.000024997 0.000011781 0.000107555 2 6 0.000024998 -0.000011783 0.000107556 3 6 0.000009827 0.000018897 -0.000029313 4 6 -0.000012474 -0.000008493 -0.000174658 5 6 -0.000012474 0.000008491 -0.000174673 6 6 0.000009828 -0.000018896 -0.000029316 7 6 0.000013612 0.000012415 0.000225138 8 6 0.000013613 -0.000012417 0.000225143 9 1 0.000000734 0.000001699 -0.000002557 10 1 -0.000011596 0.000003241 -0.000024127 11 1 -0.000011595 -0.000003241 -0.000024129 12 1 0.000000735 -0.000001699 -0.000002560 13 1 0.000004333 -0.000030030 0.000009352 14 1 0.000004331 0.000030029 0.000009345 15 16 -0.000061445 0.000000011 0.000033302 16 1 0.000006664 -0.000001976 0.000049693 17 1 0.000006666 0.000001983 0.000049693 18 8 0.000319230 -0.000000004 -0.000166745 19 8 -0.000329986 -0.000000010 -0.000188697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329986 RMS 0.000091617 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 = 0.049794722 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 = 20.27219 # 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 0.742461 0.709666 -0.111550 2 6 0 0.742461 -0.709666 -0.111550 3 6 0 1.945701 -1.409070 -0.173750 4 6 0 3.152950 -0.697875 -0.233328 5 6 0 3.152950 0.697875 -0.233328 6 6 0 1.945701 1.409070 -0.173751 7 6 0 -0.601732 1.348673 -0.028662 8 6 0 -0.601732 -1.348673 -0.028662 9 1 0 1.951113 -2.497477 -0.173692 10 1 0 4.095408 -1.242473 -0.278775 11 1 0 4.095407 1.242474 -0.278776 12 1 0 1.951113 2.497477 -0.173694 13 1 0 -0.659696 2.072345 0.810739 14 1 0 -0.659696 -2.072344 0.810740 15 16 0 -1.747114 0.000000 0.162405 16 1 0 -0.818549 1.960878 -0.928781 17 1 0 -0.818549 -1.960878 -0.928780 18 8 0 -2.679125 0.000000 -0.944000 19 8 0 -2.265841 0.000000 1.512462 --------------------------------------------------------------------- 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 C 1.490656 2.459773 3.757075 4.281108 3.816158 8 C 2.459773 1.490656 2.552276 3.816158 4.281108 9 H 3.427896 2.158929 1.088421 2.164841 3.414417 10 H 3.883435 3.399132 2.158709 1.089440 2.157601 11 H 3.399132 3.883435 3.415106 2.157601 1.089440 12 H 2.158929 3.427896 3.906551 3.414417 2.164841 13 H 2.161841 3.249037 4.458426 4.827055 4.185154 14 H 3.249037 2.161841 2.863084 4.185154 4.827056 15 S 2.603202 2.603202 3.966782 4.965306 4.965306 16 H 2.161053 3.199441 4.423540 4.829641 4.225120 17 H 3.199441 2.161053 2.918157 4.225120 4.829641 18 O 3.592193 3.592193 4.895690 5.916518 5.916518 19 O 3.491550 3.491550 4.750355 5.735687 5.735687 6 7 8 9 10 6 C 0.000000 7 C 2.552276 0.000000 8 C 3.757075 2.697347 0.000000 9 H 3.906551 4.618542 2.803177 0.000000 10 H 3.415106 5.370262 4.704992 2.486780 0.000000 11 H 2.158709 4.704992 5.370262 4.312340 2.484947 12 H 1.088421 2.803177 4.618542 4.994955 4.312340 13 H 2.863084 1.109799 3.522970 5.354316 5.897972 14 H 4.458426 3.522970 1.109799 2.822441 4.948408 15 S 3.966782 1.779699 1.779699 4.475180 5.989444 16 H 2.918157 1.109963 3.436620 5.302652 5.901774 17 H 4.423539 3.436620 1.109963 2.920467 5.008551 18 O 4.895690 2.640517 2.640517 5.316942 6.919578 19 O 4.750355 2.638796 2.638796 5.182973 6.724415 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 4.948408 2.822441 0.000000 14 H 5.897972 5.354317 4.144689 0.000000 15 S 5.989444 4.475180 2.428461 2.428461 0.000000 16 H 5.008551 2.920467 1.750311 4.395230 2.428572 17 H 5.901774 5.302652 4.395230 1.750311 2.428572 18 O 6.919578 5.316942 3.384053 3.384053 1.446644 19 O 6.724415 5.182973 2.714171 2.714171 1.446282 16 17 18 19 16 H 0.000000 17 H 3.921756 0.000000 18 O 2.703150 2.703150 0.000000 19 O 3.449545 3.449545 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): 2.5265697 0.6766299 0.6007660 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9968801305 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101507376842 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 0.000022763 0.000011962 0.000093134 2 6 0.000022761 -0.000011960 0.000093131 3 6 0.000007398 0.000018725 -0.000025458 4 6 -0.000014924 -0.000008415 -0.000151253 5 6 -0.000014923 0.000008416 -0.000151240 6 6 0.000007396 -0.000018725 -0.000025450 7 6 0.000010329 0.000011146 0.000195851 8 6 0.000010328 -0.000011145 0.000195848 9 1 0.000000546 0.000001686 -0.000002226 10 1 -0.000011783 0.000003232 -0.000020782 11 1 -0.000011785 -0.000003233 -0.000020780 12 1 0.000000544 -0.000001686 -0.000002223 13 1 0.000003786 -0.000028672 0.000005140 14 1 0.000003787 0.000028674 0.000005146 15 16 -0.000056265 -0.000000013 0.000029257 16 1 0.000006357 -0.000004178 0.000046221 17 1 0.000006356 0.000004171 0.000046221 18 8 0.000287111 0.000000004 -0.000133426 19 8 -0.000279783 0.000000011 -0.000177110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287111 RMS 0.000080075 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 = 0.057187358 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 = 20.51650 # 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 0.743176 0.709645 -0.105518 2 6 0 0.743176 -0.709645 -0.105517 3 6 0 1.946033 -1.409043 -0.175387 4 6 0 3.152853 -0.697881 -0.243084 5 6 0 3.152853 0.697881 -0.243085 6 6 0 1.946033 1.409043 -0.175387 7 6 0 -0.600450 1.348906 -0.016108 8 6 0 -0.600450 -1.348906 -0.016107 9 1 0 1.951422 -2.497452 -0.175413 10 1 0 4.094975 -1.242479 -0.295030 11 1 0 4.094975 1.242479 -0.295030 12 1 0 1.951422 2.497452 -0.175414 13 1 0 -0.657253 2.064783 0.830081 14 1 0 -0.657253 -2.064783 0.830083 15 16 0 -1.747433 0.000000 0.162939 16 1 0 -0.817088 1.969739 -0.910361 17 1 0 -0.817088 -1.969740 -0.910359 18 8 0 -2.667608 0.000000 -0.953319 19 8 0 -2.280546 0.000000 1.507425 --------------------------------------------------------------------- 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 C 1.490631 2.459870 3.757157 4.281138 3.816102 8 C 2.459870 1.490631 2.552169 3.816103 4.281138 9 H 3.427859 2.158933 1.088422 2.164826 3.414406 10 H 3.883459 3.399173 2.158705 1.089439 2.157612 11 H 3.399173 3.883459 3.415089 2.157612 1.089439 12 H 2.158933 3.427859 3.906498 3.414406 2.164826 13 H 2.161700 3.245613 4.455955 4.827102 4.187722 14 H 3.245613 2.161700 2.866717 4.187722 4.827102 15 S 2.603614 2.603614 3.967564 4.966357 4.966357 16 H 2.161026 3.203327 4.426194 4.829274 4.221767 17 H 3.203327 2.161026 2.913659 4.221767 4.829275 18 O 3.585500 3.585500 4.886334 5.905018 5.905018 19 O 3.499725 3.499725 4.762481 5.750926 5.750926 6 7 8 9 10 6 C 0.000000 7 C 2.552169 0.000000 8 C 3.757157 2.697811 0.000000 9 H 3.906498 4.618646 2.802960 0.000000 10 H 3.415089 5.370297 4.704906 2.486782 0.000000 11 H 2.158705 4.704906 5.370297 4.312332 2.484959 12 H 1.088422 2.802960 4.618646 4.994904 4.312332 13 H 2.866716 1.109839 3.517461 5.350719 5.898096 14 H 4.455955 3.517461 1.109839 2.829030 4.952346 15 S 3.967564 1.779656 1.779656 4.475855 5.990595 16 H 2.913659 1.109980 3.443839 5.306655 5.901300 17 H 4.426195 3.443839 1.109980 2.912606 5.003589 18 O 4.886334 2.640275 2.640275 5.308280 6.907215 19 O 4.762481 2.638829 2.638829 5.194108 6.740909 11 12 13 14 15 11 H 0.000000 12 H 2.486782 0.000000 13 H 4.952346 2.829030 0.000000 14 H 5.898095 5.350719 4.129566 0.000000 15 S 5.990595 4.475855 2.428354 2.428354 0.000000 16 H 5.003589 2.912606 1.750348 4.396824 2.428454 17 H 5.901300 5.306656 4.396824 1.750348 2.428454 18 O 6.907215 5.308280 3.389008 3.389008 1.446635 19 O 6.740909 5.194108 2.712416 2.712416 1.446323 16 17 18 19 16 H 0.000000 17 H 3.939479 0.000000 18 O 2.702988 2.702988 0.000000 19 O 3.444890 3.444890 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): 2.5268056 0.6764034 0.6005461 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9837104174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101545308838 A.U. after 12 cycles NFock= 11 Conv=0.94D-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 0.000020640 0.000012090 0.000078867 2 6 0.000020641 -0.000012093 0.000078870 3 6 0.000005358 0.000018577 -0.000021606 4 6 -0.000016781 -0.000008369 -0.000128078 5 6 -0.000016782 0.000008368 -0.000128091 6 6 0.000005361 -0.000018576 -0.000021616 7 6 0.000007113 0.000010023 0.000166695 8 6 0.000007114 -0.000010024 0.000166695 9 1 0.000000384 0.000001674 -0.000001886 10 1 -0.000011907 0.000003225 -0.000017475 11 1 -0.000011905 -0.000003224 -0.000017477 12 1 0.000000386 -0.000001674 -0.000001887 13 1 0.000003249 -0.000027260 0.000000993 14 1 0.000003249 0.000027258 0.000000985 15 16 -0.000051867 0.000000013 0.000025372 16 1 0.000006062 -0.000006317 0.000042708 17 1 0.000006063 0.000006325 0.000042708 18 8 0.000254196 -0.000000004 -0.000101052 19 8 -0.000230573 -0.000000012 -0.000164725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254196 RMS 0.000068742 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 = 0.066934778 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 = 20.76081 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001427 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 0.697455 0.732721 -0.667270 2 6 0 0.697455 -0.732721 -0.667269 3 6 0 1.846404 -1.414259 -0.077530 4 6 0 2.895984 -0.725178 0.426634 5 6 0 2.895984 0.725178 0.426634 6 6 0 1.846403 1.414259 -0.077530 7 6 0 -0.429299 1.421897 -1.023574 8 6 0 -0.429298 -1.421898 -1.023573 9 1 0 1.828386 -2.504138 -0.077837 10 1 0 3.763579 -1.231420 0.848712 11 1 0 3.763578 1.231421 0.848712 12 1 0 1.828386 2.504138 -0.077838 13 1 0 -0.543803 2.475905 -0.798380 14 1 0 -0.543803 -2.475906 -0.798379 15 16 0 -1.775481 0.000000 0.359265 16 1 0 -1.142246 1.089297 -1.772468 17 1 0 -1.142246 -1.089299 -1.772467 18 8 0 -3.084206 0.000000 -0.202264 19 8 0 -1.377224 0.000001 1.724210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465443 0.000000 3 C 2.505474 1.460263 0.000000 4 C 2.855806 2.455649 1.353009 0.000000 5 C 2.455649 2.855805 2.435773 1.450355 0.000000 6 C 1.460263 2.505473 2.828517 2.435773 1.353009 7 C 1.368024 2.457419 3.757340 4.215512 3.694053 8 C 2.457419 1.368024 2.464523 3.694052 4.215511 9 H 3.479036 2.182739 1.090028 2.135171 3.438421 10 H 3.944258 3.456591 2.137035 1.089566 2.181547 11 H 3.456590 3.944258 3.396043 2.181548 1.089565 12 H 2.182739 3.479036 3.918438 3.438421 2.135171 13 H 2.143968 3.442847 4.622346 4.855896 4.049424 14 H 3.442848 2.143969 2.712896 4.049424 4.855896 15 S 2.775981 2.775980 3.912668 4.727897 4.727897 16 H 2.175571 2.815265 4.251192 4.943245 4.612584 17 H 2.815266 2.175571 3.451150 4.612584 4.943245 18 O 3.879958 3.879958 5.130946 6.056738 6.056738 19 O 3.249669 3.249669 3.954513 4.524367 4.524366 6 7 8 9 10 6 C 0.000000 7 C 2.464524 0.000000 8 C 3.757339 2.843795 0.000000 9 H 3.918438 4.626587 2.676340 0.000000 10 H 3.396043 5.303374 4.595863 2.494650 0.000000 11 H 2.137034 4.595863 5.303373 4.307884 2.462841 12 H 1.090028 2.676341 4.626587 5.008276 4.307884 13 H 2.712895 1.083862 3.905981 5.563029 5.916985 14 H 4.622346 3.905981 1.083862 2.479366 4.776526 15 S 3.912667 2.397132 2.397133 4.410173 5.695362 16 H 3.451150 1.086166 2.715739 4.960766 6.026893 17 H 4.251192 2.715739 1.086167 3.701107 5.563982 18 O 5.130945 3.121678 3.121679 5.515411 7.036556 19 O 3.954512 3.235842 3.235842 4.449047 5.358242 11 12 13 14 15 11 H 0.000000 12 H 2.494649 0.000000 13 H 4.776524 2.479366 0.000000 14 H 5.916985 5.563029 4.951811 0.000000 15 S 5.695361 4.410173 2.997879 2.997880 0.000000 16 H 5.563982 3.701108 1.797126 3.744016 2.476255 17 H 6.026893 4.960767 3.744017 1.797125 2.476255 18 O 7.036555 5.515411 3.597097 3.597098 1.424106 19 O 5.358241 4.449047 3.631550 3.631551 1.421860 16 17 18 19 16 H 0.000000 17 H 2.178597 0.000000 18 O 2.724577 2.724577 0.000000 19 O 3.669951 3.669951 2.573926 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9899147 0.6992484 0.6531735 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4177630054 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.chk" B after Tr= -0.014230 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.376834779678E-02 A.U. after 18 cycles NFock= 17 Conv=0.82D-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=6.60D-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=2.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000159745 0.000134393 -0.000144438 2 6 0.000160170 -0.000134572 -0.000144661 3 6 -0.000012218 -0.000135544 0.000079095 4 6 0.000060983 0.000026805 0.000116660 5 6 0.000060082 -0.000026354 0.000116344 6 6 -0.000011299 0.000135273 0.000079207 7 6 0.001478162 0.001538532 -0.002360397 8 6 0.001477648 -0.001538629 -0.002360541 9 1 0.000014257 -0.000010650 0.000024926 10 1 0.000000700 0.000009331 0.000013679 11 1 0.000000827 -0.000009347 0.000013727 12 1 0.000014196 0.000010645 0.000024991 13 1 0.000258811 0.000145953 -0.000377915 14 1 0.000258956 -0.000145879 -0.000377876 15 16 -0.003907129 0.000000055 0.004247843 16 1 0.000085729 0.000108066 0.000234230 17 1 0.000085862 -0.000108044 0.000234326 18 8 -0.000432404 -0.000000020 -0.000401356 19 8 0.000246920 -0.000000015 0.000982155 ------------------------------------------------------------------- Cartesian Forces: Max 0.004247843 RMS 0.000989036 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 = 0.000004081 at pt 20 Maximum DWI gradient std dev = 0.054234619 at pt 27 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 0.696140 0.734876 -0.668847 2 6 0 0.696141 -0.734876 -0.668847 3 6 0 1.847401 -1.414800 -0.076503 4 6 0 2.895803 -0.725958 0.427086 5 6 0 2.895802 0.725959 0.427086 6 6 0 1.847400 1.414800 -0.076503 7 6 0 -0.417805 1.430186 -1.036612 8 6 0 -0.417804 -1.430187 -1.036611 9 1 0 1.829246 -2.504774 -0.076424 10 1 0 3.763815 -1.231072 0.849693 11 1 0 3.763814 1.231073 0.849693 12 1 0 1.829245 2.504774 -0.076424 13 1 0 -0.527335 2.486687 -0.821517 14 1 0 -0.527334 -2.486688 -0.821515 15 16 0 -1.783980 0.000000 0.368530 16 1 0 -1.147618 1.088665 -1.764282 17 1 0 -1.147618 -1.088666 -1.764281 18 8 0 -3.086230 0.000000 -0.203968 19 8 0 -1.376247 0.000001 1.728687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469752 0.000000 3 C 2.509458 1.462384 0.000000 4 C 2.858954 2.457572 1.351758 0.000000 5 C 2.457572 2.858954 2.436308 1.451917 0.000000 6 C 1.462384 2.509458 2.829600 2.436308 1.351759 7 C 1.363665 2.462442 3.761238 4.215610 3.690303 8 C 2.462442 1.363665 2.460325 3.690303 4.215609 9 H 3.482847 2.183445 1.090125 2.134304 3.439288 10 H 3.947346 3.458727 2.136407 1.089578 2.182203 11 H 3.458727 3.947345 3.395750 2.182203 1.089578 12 H 2.183445 3.482847 3.919616 3.439288 2.134304 13 H 2.142205 3.449444 4.627744 4.857774 4.046855 14 H 3.449444 2.142205 2.709862 4.046855 4.857773 15 S 2.786968 2.786968 3.922581 4.736118 4.736117 16 H 2.173612 2.815089 4.252772 4.944108 4.613339 17 H 2.815089 2.173612 3.453273 4.613339 4.944108 18 O 3.881041 3.881042 5.134065 6.058875 6.058874 19 O 3.253153 3.253153 3.956296 4.524555 4.524554 6 7 8 9 10 6 C 0.000000 7 C 2.460325 0.000000 8 C 3.761238 2.860374 0.000000 9 H 3.919616 4.631966 2.669444 0.000000 10 H 3.395750 5.303431 4.591702 2.494507 0.000000 11 H 2.136407 4.591702 5.303431 4.307760 2.462144 12 H 1.090125 2.669444 4.631966 5.009549 4.307760 13 H 2.709862 1.083723 3.924304 5.569858 5.918499 14 H 4.627744 3.924304 1.083723 2.471630 4.773202 15 S 3.922580 2.426168 2.426168 4.418968 5.703076 16 H 3.453273 1.085711 2.721534 4.962196 6.027953 17 H 4.252773 2.721534 1.085711 3.703504 5.565547 18 O 5.134064 3.139940 3.139941 5.518339 7.039095 19 O 3.956295 3.257441 3.257441 4.450563 5.358023 11 12 13 14 15 11 H 0.000000 12 H 2.494507 0.000000 13 H 4.773203 2.471630 0.000000 14 H 5.918499 5.569858 4.973374 0.000000 15 S 5.703076 4.418967 3.029683 3.029684 0.000000 16 H 5.565547 3.703504 1.796670 3.749227 2.477708 17 H 6.027953 4.962196 3.749227 1.796670 2.477708 18 O 7.039094 5.518338 3.621177 3.621178 1.422536 19 O 5.358022 4.450561 3.661666 3.661667 1.419955 16 17 18 19 16 H 0.000000 17 H 2.177331 0.000000 18 O 2.716245 2.716245 0.000000 19 O 3.665828 3.665828 2.580542 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9745204 0.6972194 0.6516934 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1098112141 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.chk" B after Tr= 0.000256 0.000000 -0.000267 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.318118569874E-02 A.U. after 14 cycles NFock= 13 Conv=0.34D-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=5.15D-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=5.08D-08 Max=6.04D-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 -0.000052618 0.000357803 -0.000336957 2 6 -0.000052623 -0.000357811 -0.000336967 3 6 0.000141413 -0.000160141 0.000195497 4 6 0.000024309 -0.000083735 0.000164055 5 6 0.000024322 0.000083744 0.000164058 6 6 0.000141401 0.000160148 0.000195492 7 6 0.002754952 0.002283761 -0.003676109 8 6 0.002754936 -0.002283771 -0.003676116 9 1 0.000020850 -0.000013892 0.000035848 10 1 0.000002397 0.000010721 0.000024788 11 1 0.000002399 -0.000010718 0.000024788 12 1 0.000020849 0.000013889 0.000035845 13 1 0.000408099 0.000217219 -0.000587571 14 1 0.000408093 -0.000217224 -0.000587569 15 16 -0.006247553 0.000000006 0.006827201 16 1 0.000011542 0.000082123 0.000244954 17 1 0.000011534 -0.000082115 0.000244952 18 8 -0.000712359 -0.000000004 -0.000608586 19 8 0.000338056 -0.000000003 0.001652396 ------------------------------------------------------------------- Cartesian Forces: Max 0.006827201 RMS 0.001589360 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 = 0.000003101 at pt 14 Maximum DWI gradient std dev = 0.030176700 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 = 0.48847 # 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 -0.670347 2 6 0 0.695175 -0.736694 -0.670347 3 6 0 1.848321 -1.415247 -0.075617 4 6 0 2.895701 -0.726585 0.427621 5 6 0 2.895701 0.726585 0.427621 6 6 0 1.848320 1.415247 -0.075617 7 6 0 -0.406652 1.438092 -1.049821 8 6 0 -0.406651 -1.438093 -1.049820 9 1 0 1.830046 -2.505299 -0.074966 10 1 0 3.763950 -1.230756 0.850877 11 1 0 3.763949 1.230757 0.850877 12 1 0 1.830045 2.505299 -0.074966 13 1 0 -0.509909 2.497321 -0.846070 14 1 0 -0.509909 -2.497322 -0.846069 15 16 0 -1.792556 0.000000 0.377939 16 1 0 -1.151670 1.088952 -1.757614 17 1 0 -1.151670 -1.088953 -1.757613 18 8 0 -3.088250 0.000000 -0.205603 19 8 0 -1.375403 0.000001 1.733375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473387 0.000000 3 C 2.512827 1.464201 0.000000 4 C 2.861649 2.459258 1.350744 0.000000 5 C 2.459258 2.861649 2.436740 1.453171 0.000000 6 C 1.464201 2.512827 2.830494 2.436740 1.350744 7 C 1.360141 2.467330 3.765039 4.215946 3.687087 8 C 2.467330 1.360141 2.456521 3.687087 4.215946 9 H 3.486104 2.184118 1.090205 2.133550 3.439955 10 H 3.949983 3.460578 2.135899 1.089583 2.182702 11 H 3.460578 3.949983 3.395491 2.182702 1.089583 12 H 2.184118 3.486104 3.920588 3.439955 2.133550 13 H 2.140775 3.455714 4.632822 4.859428 4.044252 14 H 3.455714 2.140775 2.706608 4.044252 4.859428 15 S 2.798290 2.798290 3.932508 4.744486 4.744486 16 H 2.171882 2.815310 4.254418 4.944961 4.613868 17 H 2.815310 2.171882 3.454783 4.613868 4.944961 18 O 3.882397 3.882397 5.137076 6.061070 6.061069 19 O 3.256975 3.256976 3.958254 4.524958 4.524958 6 7 8 9 10 6 C 0.000000 7 C 2.456521 0.000000 8 C 3.765039 2.876186 0.000000 9 H 3.920588 4.637186 2.663096 0.000000 10 H 3.395492 5.303709 4.587979 2.494319 0.000000 11 H 2.135899 4.587980 5.303709 4.307584 2.461514 12 H 1.090205 2.663097 4.637186 5.010597 4.307584 13 H 2.706609 1.083578 3.942038 5.576396 5.919803 14 H 4.632822 3.942038 1.083578 2.463747 4.769663 15 S 3.932508 2.455064 2.455064 4.427741 5.710796 16 H 3.454783 1.085321 2.728000 4.963927 6.028980 17 H 4.254418 2.728000 1.085321 3.705127 5.566655 18 O 5.137075 3.157813 3.157813 5.521161 7.041559 19 O 3.958253 3.279141 3.279142 4.452137 5.357846 11 12 13 14 15 11 H 0.000000 12 H 2.494319 0.000000 13 H 4.769663 2.463747 0.000000 14 H 5.919803 5.576396 4.994643 0.000000 15 S 5.710795 4.427740 3.062677 3.062678 0.000000 16 H 5.566655 3.705127 1.796183 3.755547 2.481358 17 H 6.028980 4.963927 3.755547 1.796183 2.481358 18 O 7.041558 5.521160 3.646183 3.646183 1.421036 19 O 5.357845 4.452135 3.693132 3.693133 1.418176 16 17 18 19 16 H 0.000000 17 H 2.177905 0.000000 18 O 2.710147 2.710147 0.000000 19 O 3.663724 3.663724 2.587176 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9592969 0.6951107 0.6502219 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7978408526 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.238056340100E-02 A.U. after 13 cycles NFock= 12 Conv=0.89D-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 -0.000081084 0.000411716 -0.000429427 2 6 -0.000081088 -0.000411724 -0.000429429 3 6 0.000208513 -0.000147283 0.000221217 4 6 0.000027832 -0.000103857 0.000216518 5 6 0.000027834 0.000103865 0.000216518 6 6 0.000208513 0.000147284 0.000221214 7 6 0.003402488 0.002601279 -0.004500139 8 6 0.003402476 -0.002601280 -0.004500142 9 1 0.000022962 -0.000012952 0.000043098 10 1 0.000000783 0.000010509 0.000036467 11 1 0.000000783 -0.000010508 0.000036467 12 1 0.000022962 0.000012952 0.000043098 13 1 0.000514688 0.000252995 -0.000739444 14 1 0.000514687 -0.000252996 -0.000739444 15 16 -0.007668221 0.000000008 0.008437507 16 1 0.000007612 0.000089770 0.000217899 17 1 0.000007612 -0.000089770 0.000217898 18 8 -0.000876196 -0.000000004 -0.000698096 19 8 0.000336843 -0.000000003 0.002128221 ------------------------------------------------------------------- Cartesian Forces: Max 0.008437507 RMS 0.001946735 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 = 0.000002224 at pt 67 Maximum DWI gradient std dev = 0.016379345 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 = 0.73273 # 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 -0.671803 2 6 0 0.694543 -0.738196 -0.671803 3 6 0 1.849185 -1.415583 -0.074869 4 6 0 2.895679 -0.727074 0.428252 5 6 0 2.895678 0.727074 0.428252 6 6 0 1.849185 1.415583 -0.074869 7 6 0 -0.395811 1.445489 -1.063236 8 6 0 -0.395810 -1.445490 -1.063235 9 1 0 1.830785 -2.505696 -0.073493 10 1 0 3.763982 -1.230487 0.852290 11 1 0 3.763981 1.230488 0.852291 12 1 0 1.830784 2.505696 -0.073493 13 1 0 -0.491710 2.507586 -0.871915 14 1 0 -0.491710 -2.507587 -0.871913 15 16 0 -1.801196 0.000000 0.387493 16 1 0 -1.154317 1.089963 -1.752675 17 1 0 -1.154317 -1.089965 -1.752674 18 8 0 -3.090269 0.000000 -0.207121 19 8 0 -1.374752 0.000001 1.738310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476392 0.000000 3 C 2.515610 1.465736 0.000000 4 C 2.863937 2.460740 1.349935 0.000000 5 C 2.460740 2.863937 2.437059 1.454148 0.000000 6 C 1.465736 2.515610 2.831166 2.437059 1.349935 7 C 1.357334 2.471958 3.768635 4.216452 3.684367 8 C 2.471958 1.357334 2.453114 3.684367 4.216452 9 H 3.488818 2.184737 1.090269 2.132896 3.440428 10 H 3.952218 3.462176 2.135493 1.089580 2.183072 11 H 3.462176 3.952218 3.395255 2.183072 1.089580 12 H 2.184737 3.488818 3.921322 3.440428 2.132896 13 H 2.139622 3.461552 4.637492 4.860850 4.041665 14 H 3.461552 2.139622 2.703247 4.041665 4.860850 15 S 2.809939 2.809939 3.942453 4.752992 4.752991 16 H 2.170325 2.815801 4.256034 4.945759 4.614174 17 H 2.815802 2.170325 3.455733 4.614174 4.945759 18 O 3.884027 3.884027 5.139997 6.063324 6.063324 19 O 3.261221 3.261221 3.960463 4.525645 4.525645 6 7 8 9 10 6 C 0.000000 7 C 2.453114 0.000000 8 C 3.768635 2.890980 0.000000 9 H 3.921322 4.642110 2.657321 0.000000 10 H 3.395255 5.304146 4.584685 2.494089 0.000000 11 H 2.135493 4.584685 5.304146 4.307365 2.460975 12 H 1.090269 2.657321 4.642110 5.011392 4.307365 13 H 2.703247 1.083443 3.958865 5.582513 5.920894 14 H 4.637491 3.958865 1.083443 2.455903 4.766002 15 S 3.942453 2.483780 2.483781 4.436475 5.718509 16 H 3.455733 1.084923 2.734810 4.965808 6.029926 17 H 4.256034 2.734810 1.084923 3.706047 5.567338 18 O 5.139997 3.175292 3.175292 5.523870 7.043948 19 O 3.960462 3.300974 3.300974 4.453831 5.357772 11 12 13 14 15 11 H 0.000000 12 H 2.494089 0.000000 13 H 4.766002 2.455903 0.000000 14 H 5.920894 5.582513 5.015173 0.000000 15 S 5.718508 4.436474 3.096586 3.096587 0.000000 16 H 5.567338 3.706047 1.795673 3.762600 2.487326 17 H 6.029926 4.965808 3.762599 1.795673 2.487326 18 O 7.043948 5.523869 3.671845 3.671845 1.419604 19 O 5.357771 4.453830 3.725724 3.725725 1.416531 16 17 18 19 16 H 0.000000 17 H 2.179928 0.000000 18 O 2.706412 2.706412 0.000000 19 O 3.663821 3.663822 2.593781 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9442858 0.6929156 0.6487669 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4831298494 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.chk" B after Tr= 0.000342 0.000000 -0.000387 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.146250744734E-02 A.U. after 13 cycles NFock= 12 Conv=0.74D-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 -0.000048713 0.000396867 -0.000487284 2 6 -0.000048714 -0.000396873 -0.000487286 3 6 0.000241512 -0.000113934 0.000211553 4 6 0.000040112 -0.000096480 0.000264024 5 6 0.000040115 0.000096486 0.000264022 6 6 0.000241511 0.000113935 0.000211552 7 6 0.003696820 0.002621192 -0.004948622 8 6 0.003696813 -0.002621194 -0.004948623 9 1 0.000022649 -0.000010057 0.000046224 10 1 -0.000001736 0.000009263 0.000046638 11 1 -0.000001736 -0.000009263 0.000046638 12 1 0.000022648 0.000010056 0.000046223 13 1 0.000577218 0.000255152 -0.000832195 14 1 0.000577216 -0.000255153 -0.000832196 15 16 -0.008398888 0.000000003 0.009317515 16 1 0.000020965 0.000096675 0.000166468 17 1 0.000020963 -0.000096673 0.000166469 18 8 -0.000956244 -0.000000002 -0.000692386 19 8 0.000257488 0.000000000 0.002441266 ------------------------------------------------------------------- Cartesian Forces: Max 0.009317515 RMS 0.002128684 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 = 0.000001576 at pt 45 Maximum DWI gradient std dev = 0.011093507 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 = 0.97700 # 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 -0.673278 2 6 0 0.694215 -0.739432 -0.673277 3 6 0 1.850016 -1.415811 -0.074238 4 6 0 2.895720 -0.727454 0.428985 5 6 0 2.895720 0.727455 0.428985 6 6 0 1.850016 1.415811 -0.074238 7 6 0 -0.385219 1.452302 -1.076860 8 6 0 -0.385219 -1.452303 -1.076859 9 1 0 1.831467 -2.505973 -0.072031 10 1 0 3.763916 -1.230266 0.853933 11 1 0 3.763915 1.230267 0.853933 12 1 0 1.831466 2.505973 -0.072032 13 1 0 -0.473004 2.517267 -0.898764 14 1 0 -0.473003 -2.517268 -0.898763 15 16 0 -1.809875 0.000000 0.397178 16 1 0 -1.155703 1.091413 -1.749407 17 1 0 -1.155703 -1.091415 -1.749406 18 8 0 -3.092284 0.000000 -0.208478 19 8 0 -1.374356 0.000001 1.743497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478864 0.000000 3 C 2.517895 1.467042 0.000000 4 C 2.865896 2.462062 1.349283 0.000000 5 C 2.462062 2.865896 2.437277 1.454909 0.000000 6 C 1.467042 2.517895 2.831622 2.437277 1.349283 7 C 1.355080 2.476238 3.771949 4.217045 3.682055 8 C 2.476238 1.355080 2.450072 3.682055 4.217045 9 H 3.491058 2.185292 1.090322 2.132318 3.440742 10 H 3.954130 3.463574 2.135167 1.089570 2.183350 11 H 3.463574 3.954130 3.395031 2.183350 1.089570 12 H 2.185292 3.491058 3.921828 3.440742 2.132318 13 H 2.138678 3.466892 4.641699 4.862040 4.039139 14 H 3.466892 2.138678 2.699901 4.039139 4.862040 15 S 2.821897 2.821898 3.952412 4.761599 4.761599 16 H 2.168903 2.816425 4.257547 4.946483 4.614313 17 H 2.816425 2.168903 3.456265 4.614313 4.946483 18 O 3.885920 3.885920 5.142847 6.065620 6.065619 19 O 3.265967 3.265968 3.962986 4.526663 4.526663 6 7 8 9 10 6 C 0.000000 7 C 2.450073 0.000000 8 C 3.771949 2.904605 0.000000 9 H 3.921828 4.646646 2.652092 0.000000 10 H 3.395031 5.304663 4.581765 2.493831 0.000000 11 H 2.135167 4.581765 5.304663 4.307116 2.460533 12 H 1.090322 2.652092 4.646646 5.011945 4.307116 13 H 2.699901 1.083317 3.974533 5.588113 5.921776 14 H 4.641699 3.974533 1.083317 2.448304 4.762331 15 S 3.952412 2.512293 2.512293 4.445158 5.726196 16 H 3.456265 1.084530 2.741616 4.967691 6.030772 17 H 4.257548 2.741616 1.084530 3.706446 5.567701 18 O 5.142846 3.192408 3.192408 5.526467 7.046258 19 O 3.962985 3.322948 3.322948 4.455709 5.357865 11 12 13 14 15 11 H 0.000000 12 H 2.493831 0.000000 13 H 4.762331 2.448305 0.000000 14 H 5.921776 5.588113 5.034536 0.000000 15 S 5.726196 4.445157 3.131027 3.131027 0.000000 16 H 5.567701 3.706446 1.795197 3.769914 2.495386 17 H 6.030773 4.967691 3.769914 1.795197 2.495386 18 O 7.046257 5.526467 3.697805 3.697806 1.418236 19 O 5.357864 4.455708 3.759071 3.759072 1.415010 16 17 18 19 16 H 0.000000 17 H 2.182828 0.000000 18 O 2.704809 2.704809 0.000000 19 O 3.665974 3.665975 2.600286 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9295224 0.6906363 0.6473348 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1674292152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.493549273585E-03 A.U. after 13 cycles NFock= 12 Conv=0.63D-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=2.96D-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= 56 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 0.000016923 0.000349912 -0.000533074 2 6 0.000016921 -0.000349916 -0.000533074 3 6 0.000255217 -0.000074683 0.000185831 4 6 0.000053360 -0.000078818 0.000306047 5 6 0.000053361 0.000078822 0.000306047 6 6 0.000255217 0.000074683 0.000185828 7 6 0.003762048 0.002451523 -0.005135803 8 6 0.003762043 -0.002451524 -0.005135804 9 1 0.000021152 -0.000006564 0.000046267 10 1 -0.000004504 0.000007573 0.000055058 11 1 -0.000004504 -0.000007573 0.000055058 12 1 0.000021151 0.000006564 0.000046267 13 1 0.000601931 0.000234624 -0.000875650 14 1 0.000601930 -0.000234624 -0.000875649 15 16 -0.008638791 0.000000003 0.009674521 16 1 0.000042386 0.000097603 0.000107349 17 1 0.000042386 -0.000097603 0.000107349 18 8 -0.000979498 -0.000000002 -0.000618272 19 8 0.000121270 0.000000000 0.002631702 ------------------------------------------------------------------- Cartesian Forces: Max 0.009674521 RMS 0.002189454 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 = 0.000001111 at pt 45 Maximum DWI gradient std dev = 0.008585296 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.22127 # 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 0.694185 0.740444 -0.674835 2 6 0 0.694185 -0.740444 -0.674835 3 6 0 1.850831 -1.415942 -0.073708 4 6 0 2.895811 -0.727751 0.429829 5 6 0 2.895810 0.727751 0.429829 6 6 0 1.850830 1.415942 -0.073708 7 6 0 -0.374832 1.458468 -1.090700 8 6 0 -0.374832 -1.458469 -1.090700 9 1 0 1.832099 -2.506141 -0.070600 10 1 0 3.763754 -1.230092 0.855812 11 1 0 3.763753 1.230092 0.855812 12 1 0 1.832098 2.506141 -0.070601 13 1 0 -0.454066 2.526186 -0.926345 14 1 0 -0.454065 -2.526187 -0.926344 15 16 0 -1.818571 0.000000 0.406982 16 1 0 -1.155930 1.093032 -1.747759 17 1 0 -1.155930 -1.093034 -1.747758 18 8 0 -3.094296 0.000000 -0.209630 19 8 0 -1.374279 0.000001 1.748946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480888 0.000000 3 C 2.519759 1.468156 0.000000 4 C 2.867583 2.463250 1.348755 0.000000 5 C 2.463250 2.867583 2.437407 1.455502 0.000000 6 C 1.468156 2.519759 2.831885 2.437407 1.348755 7 C 1.353255 2.480112 3.774928 4.217661 3.680089 8 C 2.480112 1.353255 2.447377 3.680089 4.217661 9 H 3.492888 2.185780 1.090364 2.131803 3.440926 10 H 3.955773 3.464807 2.134905 1.089556 2.183560 11 H 3.464807 3.955773 3.394816 2.183560 1.089556 12 H 2.185780 3.492888 3.922130 3.440926 2.131803 13 H 2.137899 3.471687 4.645418 4.863022 4.036737 14 H 3.471687 2.137899 2.696697 4.036737 4.863022 15 S 2.834172 2.834172 3.962381 4.770277 4.770276 16 H 2.167581 2.817042 4.258874 4.947094 4.614316 17 H 2.817042 2.167581 3.456490 4.614316 4.947094 18 O 3.888092 3.888092 5.145644 6.067941 6.067941 19 O 3.271317 3.271317 3.965891 4.528063 4.528063 6 7 8 9 10 6 C 0.000000 7 C 2.447377 0.000000 8 C 3.774928 2.916936 0.000000 9 H 3.922130 4.650729 2.647407 0.000000 10 H 3.394816 5.305200 4.579187 2.493558 0.000000 11 H 2.134905 4.579187 5.305200 4.306851 2.460184 12 H 1.090364 2.647407 4.650729 5.012283 4.306851 13 H 2.696697 1.083195 3.988829 5.593136 5.922474 14 H 4.645418 3.988829 1.083195 2.441157 4.758775 15 S 3.962381 2.540583 2.540584 4.453788 5.733840 16 H 3.456490 1.084151 2.748090 4.969429 6.031481 17 H 4.258874 2.748090 1.084151 3.706487 5.567822 18 O 5.145643 3.209189 3.209190 5.528964 7.048485 19 O 3.965890 3.345087 3.345088 4.457842 5.358189 11 12 13 14 15 11 H 0.000000 12 H 2.493558 0.000000 13 H 4.758775 2.441157 0.000000 14 H 5.922474 5.593136 5.052372 0.000000 15 S 5.733840 4.453787 3.165636 3.165636 0.000000 16 H 5.567822 3.706488 1.794788 3.777047 2.505339 17 H 6.031481 4.969429 3.777046 1.794788 2.505339 18 O 7.048484 5.528963 3.723723 3.723723 1.416928 19 O 5.358188 4.457841 3.792833 3.792834 1.413599 16 17 18 19 16 H 0.000000 17 H 2.186066 0.000000 18 O 2.705148 2.705148 0.000000 19 O 3.670060 3.670060 2.606623 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9150231 0.6882728 0.6459292 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8518501039 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.480884146100E-03 A.U. after 13 cycles NFock= 12 Conv=0.49D-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 0.000099376 0.000293299 -0.000579316 2 6 0.000099376 -0.000293302 -0.000579317 3 6 0.000259116 -0.000038556 0.000154541 4 6 0.000063084 -0.000059802 0.000342656 5 6 0.000063085 0.000059805 0.000342654 6 6 0.000259116 0.000038556 0.000154540 7 6 0.003681519 0.002168921 -0.005139613 8 6 0.003681515 -0.002168923 -0.005139612 9 1 0.000019188 -0.000003306 0.000044239 10 1 -0.000007261 0.000005827 0.000061913 11 1 -0.000007260 -0.000005827 0.000061912 12 1 0.000019187 0.000003306 0.000044238 13 1 0.000596281 0.000200418 -0.000879598 14 1 0.000596280 -0.000200418 -0.000879599 15 16 -0.008533589 0.000000002 0.009660247 16 1 0.000065119 0.000090643 0.000048642 17 1 0.000065119 -0.000090642 0.000048643 18 8 -0.000965904 -0.000000001 -0.000497877 19 8 -0.000053346 0.000000000 0.002730705 ------------------------------------------------------------------- Cartesian Forces: Max 0.009660247 RMS 0.002167579 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= -0.0001838079 Current lowest Hessian eigenvalue = 0.0000546845 Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000778 at pt 45 Maximum DWI gradient std dev = 0.007306985 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.46554 # 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 0.694465 0.741268 -0.676546 2 6 0 0.694466 -0.741268 -0.676546 3 6 0 1.851646 -1.415993 -0.073266 4 6 0 2.895937 -0.727982 0.430797 5 6 0 2.895937 0.727982 0.430796 6 6 0 1.851646 1.415993 -0.073266 7 6 0 -0.364619 1.463933 -1.104766 8 6 0 -0.364619 -1.463934 -1.104765 9 1 0 1.832691 -2.506220 -0.069212 10 1 0 3.763492 -1.229960 0.857948 11 1 0 3.763492 1.229961 0.857948 12 1 0 1.832690 2.506220 -0.069212 13 1 0 -0.435172 2.534196 -0.954388 14 1 0 -0.435171 -2.534197 -0.954387 15 16 0 -1.827259 0.000000 0.416894 16 1 0 -1.155077 1.094570 -1.747687 17 1 0 -1.155077 -1.094571 -1.747686 18 8 0 -3.096308 0.000000 -0.210532 19 8 0 -1.374589 0.000001 1.754673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482536 0.000000 3 C 2.521267 1.469104 0.000000 4 C 2.869038 2.464317 1.348325 0.000000 5 C 2.464317 2.869038 2.437468 1.455964 0.000000 6 C 1.469104 2.521267 2.831986 2.437468 1.348325 7 C 1.351768 2.483535 3.777539 4.218254 3.678424 8 C 2.483535 1.351768 2.445019 3.678424 4.218254 9 H 3.494365 2.186199 1.090399 2.131345 3.441012 10 H 3.957188 3.465893 2.134695 1.089538 2.183724 11 H 3.465893 3.957188 3.394611 2.183724 1.089538 12 H 2.186199 3.494365 3.922261 3.441012 2.131345 13 H 2.137257 3.475909 4.648646 4.863829 4.034529 14 H 3.475909 2.137257 2.693750 4.034529 4.863828 15 S 2.846785 2.846785 3.972359 4.778989 4.778988 16 H 2.166327 2.817526 4.259929 4.947545 4.614205 17 H 2.817526 2.166327 3.456498 4.614205 4.947545 18 O 3.890580 3.890580 5.148411 6.070277 6.070277 19 O 3.277390 3.277391 3.969256 4.529901 4.529900 6 7 8 9 10 6 C 0.000000 7 C 2.445020 0.000000 8 C 3.777539 2.927867 0.000000 9 H 3.922261 4.654316 2.643274 0.000000 10 H 3.394611 5.305715 4.576930 2.493283 0.000000 11 H 2.134695 4.576930 5.305715 4.306584 2.459920 12 H 1.090399 2.643274 4.654316 5.012440 4.306584 13 H 2.693750 1.083076 4.001579 5.597547 5.923024 14 H 4.648646 4.001579 1.083076 2.434649 4.755456 15 S 3.972359 2.568631 2.568631 4.462362 5.741414 16 H 3.456498 1.083790 2.753927 4.970887 6.032006 17 H 4.259929 2.753927 1.083790 3.706317 5.567763 18 O 5.148410 3.225660 3.225660 5.531378 7.050625 19 O 3.969255 3.367421 3.367422 4.460307 5.358805 11 12 13 14 15 11 H 0.000000 12 H 2.493283 0.000000 13 H 4.755457 2.434649 0.000000 14 H 5.923024 5.597547 5.068393 0.000000 15 S 5.741413 4.462361 3.200074 3.200074 0.000000 16 H 5.567763 3.706317 1.794467 3.783588 2.517007 17 H 6.032006 4.970888 3.783588 1.794467 2.517007 18 O 7.050625 5.531377 3.749283 3.749284 1.415680 19 O 5.358805 4.460306 3.826704 3.826705 1.412290 16 17 18 19 16 H 0.000000 17 H 2.189141 0.000000 18 O 2.707270 2.707270 0.000000 19 O 3.675975 3.675975 2.612728 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9007922 0.6858236 0.6445518 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5370484501 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.143027709748E-02 A.U. after 13 cycles NFock= 12 Conv=0.43D-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=7.56D-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=9.73D-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 0.000190107 0.000238121 -0.000631131 2 6 0.000190106 -0.000238123 -0.000631131 3 6 0.000258543 -0.000010419 0.000122221 4 6 0.000067229 -0.000043112 0.000374419 5 6 0.000067229 0.000043114 0.000374419 6 6 0.000258543 0.000010418 0.000122219 7 6 0.003508799 0.001828162 -0.005014954 8 6 0.003508796 -0.001828164 -0.005014954 9 1 0.000017160 -0.000000720 0.000040930 10 1 -0.000009962 0.000004269 0.000067576 11 1 -0.000009962 -0.000004269 0.000067576 12 1 0.000017160 0.000000720 0.000040930 13 1 0.000567721 0.000159814 -0.000853434 14 1 0.000567720 -0.000159814 -0.000853434 15 16 -0.008190174 0.000000002 0.009385735 16 1 0.000085835 0.000076578 -0.000005322 17 1 0.000085835 -0.000076578 -0.000005322 18 8 -0.000930088 -0.000000001 -0.000349098 19 8 -0.000250594 0.000000001 0.002762755 ------------------------------------------------------------------- Cartesian Forces: Max 0.009385735 RMS 0.002090464 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 = 0.000000539 at pt 45 Maximum DWI gradient std dev = 0.006531668 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 = 1.70981 # 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 0.695082 0.741934 -0.678483 2 6 0 0.695083 -0.741935 -0.678483 3 6 0 1.852479 -1.415983 -0.072907 4 6 0 2.896083 -0.728162 0.431904 5 6 0 2.896083 0.728163 0.431904 6 6 0 1.852479 1.415983 -0.072907 7 6 0 -0.354564 1.468653 -1.119057 8 6 0 -0.354563 -1.468654 -1.119056 9 1 0 1.833252 -2.506229 -0.067876 10 1 0 3.763121 -1.229864 0.860374 11 1 0 3.763121 1.229865 0.860374 12 1 0 1.833251 2.506229 -0.067876 13 1 0 -0.416586 2.541190 -0.982634 14 1 0 -0.416585 -2.541191 -0.982633 15 16 0 -1.835912 0.000000 0.426899 16 1 0 -1.153205 1.095801 -1.749155 17 1 0 -1.153205 -1.095803 -1.749154 18 8 0 -3.098328 0.000000 -0.211137 19 8 0 -1.375358 0.000001 1.760698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483869 0.000000 3 C 2.522478 1.469908 0.000000 4 C 2.870287 2.465269 1.347976 0.000000 5 C 2.465269 2.870287 2.437479 1.456325 0.000000 6 C 1.469908 2.522478 2.831966 2.437479 1.347976 7 C 1.350549 2.486476 3.779761 4.218789 3.677024 8 C 2.486476 1.350549 2.442998 3.677024 4.218789 9 H 3.495545 2.186550 1.090427 2.130941 3.441029 10 H 3.958400 3.466845 2.134527 1.089516 2.183852 11 H 3.466845 3.958400 3.394418 2.183852 1.089516 12 H 2.186550 3.495545 3.922262 3.441029 2.130941 13 H 2.136735 3.479544 4.651395 4.864500 4.032587 14 H 3.479544 2.136735 2.691161 4.032587 4.864500 15 S 2.859767 2.859767 3.982341 4.787695 4.787695 16 H 2.165116 2.817762 4.260635 4.947787 4.613991 17 H 2.817762 2.165116 3.456365 4.613991 4.947787 18 O 3.893436 3.893436 5.151175 6.072618 6.072618 19 O 3.284326 3.284326 3.973166 4.532232 4.532232 6 7 8 9 10 6 C 0.000000 7 C 2.442998 0.000000 8 C 3.779761 2.937308 0.000000 9 H 3.922262 4.657382 2.639711 0.000000 10 H 3.394418 5.306173 4.574985 2.493021 0.000000 11 H 2.134527 4.574985 5.306173 4.306325 2.459729 12 H 1.090427 2.639711 4.657382 5.012457 4.306325 13 H 2.691161 1.082955 4.012644 5.601338 5.923469 14 H 4.651395 4.012644 1.082955 2.428944 4.752494 15 S 3.982341 2.596404 2.596404 4.470877 5.748881 16 H 3.456365 1.083453 2.758856 4.971946 6.032299 17 H 4.260635 2.758856 1.083453 3.706065 5.567573 18 O 5.151175 3.241837 3.241837 5.533732 7.052673 19 O 3.973165 3.389978 3.389978 4.463188 5.359769 11 12 13 14 15 11 H 0.000000 12 H 2.493021 0.000000 13 H 4.752494 2.428944 0.000000 14 H 5.923468 5.601338 5.082381 0.000000 15 S 5.748881 4.470876 3.234025 3.234025 0.000000 16 H 5.567573 3.706065 1.794244 3.789179 2.530233 17 H 6.032299 4.971946 3.789179 1.794244 2.530233 18 O 7.052672 5.533731 3.774201 3.774202 1.414491 19 O 5.359768 4.463186 3.860409 3.860410 1.411074 16 17 18 19 16 H 0.000000 17 H 2.191604 0.000000 18 O 2.711049 2.711049 0.000000 19 O 3.683640 3.683640 2.618541 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8868263 0.6832871 0.6432033 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2233498864 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.233485804193E-02 A.U. after 13 cycles NFock= 12 Conv=0.33D-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 0.000283565 0.000189218 -0.000689086 2 6 0.000283565 -0.000189220 -0.000689088 3 6 0.000256527 0.000007961 0.000090133 4 6 0.000065073 -0.000029925 0.000402063 5 6 0.000065074 0.000029926 0.000402062 6 6 0.000256526 -0.000007961 0.000090133 7 6 0.003279791 0.001468644 -0.004801188 8 6 0.003279789 -0.001468646 -0.004801187 9 1 0.000015335 0.000001042 0.000036843 10 1 -0.000012683 0.000003033 0.000072437 11 1 -0.000012683 -0.000003033 0.000072436 12 1 0.000015335 -0.000001042 0.000036843 13 1 0.000523247 0.000118336 -0.000805620 14 1 0.000523247 -0.000118336 -0.000805620 15 16 -0.007687744 0.000000002 0.008933007 16 1 0.000102900 0.000057346 -0.000052313 17 1 0.000102900 -0.000057345 -0.000052313 18 8 -0.000882498 0.000000000 -0.000186175 19 8 -0.000457265 0.000000001 0.002746633 ------------------------------------------------------------------- Cartesian Forces: Max 0.008933007 RMS 0.001977868 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 = 0.006030309 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.95408 # 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 0.696070 0.742469 -0.680722 2 6 0 0.696071 -0.742470 -0.680721 3 6 0 1.853347 -1.415933 -0.072631 4 6 0 2.896232 -0.728304 0.433170 5 6 0 2.896231 0.728305 0.433170 6 6 0 1.853346 1.415933 -0.072632 7 6 0 -0.344661 1.472593 -1.133562 8 6 0 -0.344661 -1.472595 -1.133561 9 1 0 1.833795 -2.506189 -0.066606 10 1 0 3.762622 -1.229796 0.863134 11 1 0 3.762622 1.229797 0.863134 12 1 0 1.833794 2.506189 -0.066607 13 1 0 -0.398557 2.547095 -1.010831 14 1 0 -0.398557 -2.547096 -1.010830 15 16 0 -1.844496 0.000000 0.436976 16 1 0 -1.150365 1.096532 -1.752128 17 1 0 -1.150365 -1.096533 -1.752127 18 8 0 -3.100366 0.000000 -0.211398 19 8 0 -1.376662 0.000001 1.767046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484939 0.000000 3 C 2.523443 1.470583 0.000000 4 C 2.871348 2.466103 1.347694 0.000000 5 C 2.466103 2.871348 2.437458 1.456609 0.000000 6 C 1.470583 2.523443 2.831866 2.437458 1.347694 7 C 1.349544 2.488914 3.781587 4.219240 3.675867 8 C 2.488914 1.349544 2.441315 3.675867 4.219240 9 H 3.496475 2.186838 1.090448 2.130592 3.441003 10 H 3.959427 3.467667 2.134394 1.089493 2.183956 11 H 3.467667 3.959427 3.394242 2.183956 1.089493 12 H 2.186838 3.496475 3.922176 3.441003 2.130592 13 H 2.136318 3.482588 4.653696 4.865081 4.030976 14 H 3.482588 2.136318 2.689017 4.030976 4.865081 15 S 2.873149 2.873149 3.992318 4.796347 4.796346 16 H 2.163930 2.817652 4.260924 4.947777 4.613682 17 H 2.817652 2.163930 3.456154 4.613682 4.947777 18 O 3.896723 3.896724 5.153968 6.074955 6.074955 19 O 3.292270 3.292271 3.977717 4.535115 4.535115 6 7 8 9 10 6 C 0.000000 7 C 2.441315 0.000000 8 C 3.781587 2.945188 0.000000 9 H 3.922176 4.659912 2.636737 0.000000 10 H 3.394242 5.306551 4.573349 2.492784 0.000000 11 H 2.134394 4.573349 5.306551 4.306087 2.459594 12 H 1.090448 2.636737 4.659912 5.012378 4.306087 13 H 2.689017 1.082831 4.021924 5.604520 5.923856 14 H 4.653696 4.021924 1.082831 2.424175 4.749992 15 S 3.992318 2.623857 2.623858 4.479331 5.756195 16 H 3.456154 1.083145 2.762642 4.972503 6.032316 17 H 4.260924 2.762642 1.083145 3.705849 5.567297 18 O 5.153968 3.257733 3.257734 5.536054 7.054617 19 O 3.977716 3.412782 3.412783 4.466576 5.361128 11 12 13 14 15 11 H 0.000000 12 H 2.492784 0.000000 13 H 4.749992 2.424175 0.000000 14 H 5.923856 5.604520 5.094192 0.000000 15 S 5.756195 4.479330 3.267197 3.267198 0.000000 16 H 5.567296 3.705849 1.794121 3.793516 2.544873 17 H 6.032316 4.972504 3.793516 1.794121 2.544873 18 O 7.054617 5.536053 3.798231 3.798232 1.413364 19 O 5.361127 4.466575 3.893710 3.893711 1.409949 16 17 18 19 16 H 0.000000 17 H 2.193065 0.000000 18 O 2.716383 2.716383 0.000000 19 O 3.692990 3.692990 2.624004 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8731176 0.6806624 0.6418835 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9108570917 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318276685010E-02 A.U. after 12 cycles NFock= 11 Conv=0.98D-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=2.34D-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=2.59D-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 0.000375069 0.000148176 -0.000750909 2 6 0.000375069 -0.000148178 -0.000750909 3 6 0.000254803 0.000017005 0.000057862 4 6 0.000056673 -0.000020278 0.000426294 5 6 0.000056672 0.000020279 0.000426293 6 6 0.000254803 -0.000017005 0.000057860 7 6 0.003019685 0.001118772 -0.004527523 8 6 0.003019683 -0.001118774 -0.004527523 9 1 0.000013886 0.000002001 0.000032192 10 1 -0.000015517 0.000002157 0.000076800 11 1 -0.000015517 -0.000002156 0.000076800 12 1 0.000013886 -0.000002001 0.000032192 13 1 0.000469121 0.000079894 -0.000743546 14 1 0.000469121 -0.000079894 -0.000743545 15 16 -0.007085985 0.000000002 0.008363948 16 1 0.000115672 0.000035396 -0.000091166 17 1 0.000115672 -0.000035396 -0.000091166 18 8 -0.000830341 -0.000000001 -0.000020361 19 8 -0.000662453 0.000000001 0.002696406 ------------------------------------------------------------------- Cartesian Forces: Max 0.008363948 RMS 0.001844306 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 = 0.005660204 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 = 2.19834 # 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 0.697466 0.742894 -0.683336 2 6 0 0.697466 -0.742894 -0.683336 3 6 0 1.854267 -1.415866 -0.072451 4 6 0 2.896362 -0.728417 0.434619 5 6 0 2.896362 0.728418 0.434619 6 6 0 1.854266 1.415866 -0.072452 7 6 0 -0.334917 1.475734 -1.148257 8 6 0 -0.334917 -1.475736 -1.148256 9 1 0 1.834339 -2.506123 -0.065426 10 1 0 3.761968 -1.229749 0.866286 11 1 0 3.761967 1.229749 0.866286 12 1 0 1.834338 2.506123 -0.065426 13 1 0 -0.381307 2.551881 -1.038734 14 1 0 -0.381307 -2.551882 -1.038732 15 16 0 -1.852972 0.000000 0.447099 16 1 0 -1.146606 1.096607 -1.756558 17 1 0 -1.146606 -1.096609 -1.756557 18 8 0 -3.102434 0.000000 -0.211269 19 8 0 -1.378576 0.000001 1.773741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485788 0.000000 3 C 2.524205 1.471142 0.000000 4 C 2.872233 2.466815 1.347467 0.000000 5 C 2.466815 2.872233 2.437424 1.456835 0.000000 6 C 1.471142 2.524205 2.831732 2.437424 1.347467 7 C 1.348711 2.490839 3.783019 4.219590 3.674934 8 C 2.490839 1.348711 2.439972 3.674934 4.219590 9 H 3.497200 2.187069 1.090462 2.130299 3.440958 10 H 3.960281 3.468361 2.134290 1.089470 2.184039 11 H 3.468361 3.960281 3.394088 2.184039 1.089470 12 H 2.187069 3.497200 3.922046 3.440958 2.130299 13 H 2.135999 3.485054 4.655589 4.865618 4.029752 14 H 3.485054 2.135999 2.687381 4.029751 4.865618 15 S 2.886954 2.886954 4.002277 4.804885 4.804884 16 H 2.162758 2.817122 4.260748 4.947480 4.613286 17 H 2.817122 2.162758 3.455919 4.613286 4.947480 18 O 3.900510 3.900510 5.156823 6.077278 6.077278 19 O 3.301374 3.301374 3.983011 4.538605 4.538604 6 7 8 9 10 6 C 0.000000 7 C 2.439972 0.000000 8 C 3.783019 2.951470 0.000000 9 H 3.922046 4.661908 2.634367 0.000000 10 H 3.394088 5.306834 4.572019 2.492584 0.000000 11 H 2.134290 4.572019 5.306834 4.305878 2.459498 12 H 1.090462 2.634367 4.661908 5.012247 4.305878 13 H 2.687382 1.082700 4.029372 5.607122 5.924234 14 H 4.655589 4.029372 1.082700 2.420435 4.748037 15 S 4.002277 2.650932 2.650932 4.487716 5.763293 16 H 3.455919 1.082870 2.765107 4.972487 6.032027 17 H 4.260748 2.765107 1.082870 3.705765 5.566969 18 O 5.156823 3.273360 3.273361 5.538380 7.056445 19 O 3.983010 3.435853 3.435853 4.470572 5.362923 11 12 13 14 15 11 H 0.000000 12 H 2.492584 0.000000 13 H 4.748037 2.420435 0.000000 14 H 5.924234 5.607122 5.103763 0.000000 15 S 5.763293 4.487715 3.299331 3.299332 0.000000 16 H 5.566969 3.705765 1.794095 3.796370 2.560782 17 H 6.032027 4.972487 3.796370 1.794095 2.560782 18 O 7.056445 5.538379 3.821168 3.821168 1.412305 19 O 5.362923 4.470571 3.926404 3.926405 1.408912 16 17 18 19 16 H 0.000000 17 H 2.193216 0.000000 18 O 2.723183 2.723183 0.000000 19 O 3.703967 3.703967 2.629060 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8596552 0.6779503 0.6405916 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5995307137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.396800550885E-02 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-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=5.02D-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 0.000460126 0.000114925 -0.000812735 2 6 0.000460126 -0.000114926 -0.000812736 3 6 0.000254306 0.000018511 0.000024393 4 6 0.000042549 -0.000013773 0.000447636 5 6 0.000042550 0.000013773 0.000447634 6 6 0.000254305 -0.000018511 0.000024392 7 6 0.002746933 0.000798918 -0.004216273 8 6 0.002746931 -0.000798920 -0.004216272 9 1 0.000012954 0.000002306 0.000026991 10 1 -0.000018546 0.000001618 0.000080834 11 1 -0.000018546 -0.000001618 0.000080834 12 1 0.000012954 -0.000002306 0.000026990 13 1 0.000410772 0.000046955 -0.000673536 14 1 0.000410772 -0.000046955 -0.000673536 15 16 -0.006430819 0.000000001 0.007726222 16 1 0.000124045 0.000013173 -0.000121421 17 1 0.000124045 -0.000013173 -0.000121420 18 8 -0.000778142 0.000000000 0.000139648 19 8 -0.000857317 0.000000001 0.002622353 ------------------------------------------------------------------- Cartesian Forces: Max 0.007726222 RMS 0.001700571 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 = 0.005331742 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.44259 # 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 0.699301 0.743227 -0.686395 2 6 0 0.699301 -0.743227 -0.686394 3 6 0 1.855258 -1.415800 -0.072388 4 6 0 2.896450 -0.728509 0.436273 5 6 0 2.896450 0.728510 0.436273 6 6 0 1.855258 1.415800 -0.072388 7 6 0 -0.325343 1.478080 -1.163098 8 6 0 -0.325343 -1.478081 -1.163097 9 1 0 1.834908 -2.506051 -0.064375 10 1 0 3.761125 -1.229712 0.869895 11 1 0 3.761124 1.229713 0.869895 12 1 0 1.834907 2.506051 -0.064376 13 1 0 -0.365018 2.555559 -1.066112 14 1 0 -0.365017 -2.555560 -1.066110 15 16 0 -1.861291 0.000000 0.457229 16 1 0 -1.141991 1.095926 -1.762374 17 1 0 -1.141991 -1.095928 -1.762373 18 8 0 -3.104546 0.000000 -0.210706 19 8 0 -1.381174 0.000001 1.780805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486454 0.000000 3 C 2.524805 1.471596 0.000000 4 C 2.872952 2.467400 1.347288 0.000000 5 C 2.467400 2.872952 2.437392 1.457019 0.000000 6 C 1.471596 2.524805 2.831600 2.437392 1.347288 7 C 1.348018 2.492258 3.784074 4.219832 3.674207 8 C 2.492258 1.348018 2.438964 3.674207 4.219832 9 H 3.497759 2.187249 1.090470 2.130064 3.440916 10 H 3.960970 3.468928 2.134210 1.089447 2.184107 11 H 3.468928 3.960970 3.393959 2.184107 1.089447 12 H 2.187249 3.497759 3.921912 3.440916 2.130064 13 H 2.135769 3.486969 4.657124 4.866152 4.028950 14 H 3.486969 2.135769 2.686291 4.028950 4.866152 15 S 2.901188 2.901189 4.012197 4.813239 4.813238 16 H 2.161593 2.816128 4.260085 4.946880 4.612813 17 H 2.816128 2.161593 3.455701 4.612813 4.946880 18 O 3.904858 3.904859 5.159775 6.079577 6.079577 19 O 3.311772 3.311773 3.989149 4.542748 4.542748 6 7 8 9 10 6 C 0.000000 7 C 2.438964 0.000000 8 C 3.784074 2.956162 0.000000 9 H 3.921912 4.663387 2.632603 0.000000 10 H 3.393959 5.307016 4.570991 2.492431 0.000000 11 H 2.134210 4.570991 5.307016 4.305705 2.459425 12 H 1.090470 2.632603 4.663387 5.012101 4.305705 13 H 2.686291 1.082562 4.035001 5.609193 5.924648 14 H 4.657124 4.035001 1.082562 2.417767 4.746687 15 S 4.012196 2.677558 2.677558 4.496026 5.770099 16 H 3.455701 1.082630 2.766146 4.971857 6.031416 17 H 4.260085 2.766146 1.082630 3.705884 5.566621 18 O 5.159774 3.288729 3.288730 5.540750 7.058138 19 O 3.989148 3.459200 3.459200 4.475285 5.365183 11 12 13 14 15 11 H 0.000000 12 H 2.492431 0.000000 13 H 4.746687 2.417767 0.000000 14 H 5.924648 5.609193 5.111119 0.000000 15 S 5.770099 4.496025 3.330207 3.330208 0.000000 16 H 5.566621 3.705884 1.794156 3.797607 2.577806 17 H 6.031416 4.971857 3.797607 1.794156 2.577806 18 O 7.058138 5.540749 3.842865 3.842866 1.411318 19 O 5.365182 4.475283 3.958331 3.958332 1.407965 16 17 18 19 16 H 0.000000 17 H 2.191854 0.000000 18 O 2.731364 2.731364 0.000000 19 O 3.716501 3.716501 2.633652 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8464261 0.6751544 0.6393261 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2892529145 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.468888264737E-02 A.U. after 12 cycles NFock= 11 Conv=0.64D-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 0.000534622 0.000088673 -0.000870021 2 6 0.000534622 -0.000088674 -0.000870020 3 6 0.000255322 0.000014957 -0.000011267 4 6 0.000023643 -0.000009708 0.000466365 5 6 0.000023642 0.000009709 0.000466365 6 6 0.000255322 -0.000014957 -0.000011268 7 6 0.002475296 0.000522841 -0.003885107 8 6 0.002475295 -0.000522843 -0.003885108 9 1 0.000012646 0.000002144 0.000021151 10 1 -0.000021795 0.000001358 0.000084571 11 1 -0.000021795 -0.000001358 0.000084571 12 1 0.000012646 -0.000002144 0.000021151 13 1 0.000352680 0.000020750 -0.000600749 14 1 0.000352680 -0.000020750 -0.000600749 15 16 -0.005757874 0.000000002 0.007057226 16 1 0.000128254 -0.000007136 -0.000143125 17 1 0.000128254 0.000007136 -0.000143126 18 8 -0.000728663 0.000000000 0.000287087 19 8 -0.001034798 0.000000001 0.002532054 ------------------------------------------------------------------- Cartesian Forces: Max 0.007057226 RMS 0.001554690 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 = 0.004994967 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 = 2.68683 # 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 0.701599 0.743484 -0.689954 2 6 0 0.701599 -0.743485 -0.689953 3 6 0 1.856341 -1.415752 -0.072473 4 6 0 2.896471 -0.728586 0.438160 5 6 0 2.896471 0.728586 0.438159 6 6 0 1.856340 1.415752 -0.072473 7 6 0 -0.315954 1.479665 -1.178028 8 6 0 -0.315954 -1.479666 -1.178027 9 1 0 1.835537 -2.505987 -0.063515 10 1 0 3.760052 -1.229680 0.874026 11 1 0 3.760051 1.229681 0.874026 12 1 0 1.835536 2.505987 -0.063516 13 1 0 -0.349813 2.558188 -1.092757 14 1 0 -0.349813 -2.558189 -1.092756 15 16 0 -1.869402 0.000000 0.467324 16 1 0 -1.136596 1.094454 -1.769470 17 1 0 -1.136596 -1.094456 -1.769469 18 8 0 -3.106714 0.000000 -0.209670 19 8 0 -1.384523 0.000001 1.788253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486969 0.000000 3 C 2.525275 1.471956 0.000000 4 C 2.873516 2.467858 1.347150 0.000000 5 C 2.467858 2.873516 2.437376 1.457172 0.000000 6 C 1.471956 2.525275 2.831504 2.437376 1.347150 7 C 1.347439 2.493195 3.784779 4.219965 3.673670 8 C 2.493195 1.347439 2.438278 3.673670 4.219965 9 H 3.498186 2.187386 1.090471 2.129886 3.440890 10 H 3.961508 3.469374 2.134150 1.089425 2.184161 11 H 3.469374 3.961508 3.393860 2.184161 1.089425 12 H 2.187386 3.498186 3.921804 3.440890 2.129886 13 H 2.135619 3.488375 4.658357 4.866718 4.028586 14 H 3.488375 2.135619 2.685750 4.028586 4.866718 15 S 2.915837 2.915837 4.022051 4.821331 4.821331 16 H 2.160438 2.814664 4.258944 4.945981 4.612278 17 H 2.814664 2.160438 3.455531 4.612278 4.945981 18 O 3.909820 3.909820 5.162857 6.081838 6.081838 19 O 3.323580 3.323580 3.996231 4.547582 4.547582 6 7 8 9 10 6 C 0.000000 7 C 2.438278 0.000000 8 C 3.784779 2.959331 0.000000 9 H 3.921804 4.664384 2.631423 0.000000 10 H 3.393860 5.307099 4.570256 2.492328 0.000000 11 H 2.134150 4.570256 5.307099 4.305572 2.459360 12 H 1.090471 2.631423 4.664384 5.011974 4.305572 13 H 2.685750 1.082418 4.038896 5.610790 5.925130 14 H 4.658357 4.038896 1.082418 2.416157 4.745962 15 S 4.022051 2.703663 2.703663 4.504258 5.776528 16 H 3.455531 1.082424 2.765746 4.970617 6.030491 17 H 4.258944 2.765746 1.082424 3.706248 5.566283 18 O 5.162857 3.303857 3.303857 5.543211 7.059673 19 O 3.996230 3.482825 3.482826 4.480827 5.367921 11 12 13 14 15 11 H 0.000000 12 H 2.492328 0.000000 13 H 4.745962 2.416157 0.000000 14 H 5.925130 5.610790 5.116377 0.000000 15 S 5.776527 4.504257 3.359662 3.359662 0.000000 16 H 5.566283 3.706248 1.794291 3.797206 2.595781 17 H 6.030491 4.970617 3.797206 1.794291 2.595781 18 O 7.059673 5.543210 3.863246 3.863247 1.410412 19 O 5.367920 4.480826 3.989382 3.989383 1.407112 16 17 18 19 16 H 0.000000 17 H 2.188910 0.000000 18 O 2.740835 2.740835 0.000000 19 O 3.730508 3.730508 2.637734 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8334142 0.6722816 0.6380848 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9798415976 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.534675187134E-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= 55 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 0.000595120 0.000068298 -0.000918435 2 6 0.000595121 -0.000068300 -0.000918436 3 6 0.000257704 0.000008918 -0.000049498 4 6 0.000001146 -0.000007434 0.000482389 5 6 0.000001146 0.000007435 0.000482388 6 6 0.000257703 -0.000008918 -0.000049498 7 6 0.002214969 0.000298347 -0.003548186 8 6 0.002214968 -0.000298348 -0.003548185 9 1 0.000013017 0.000001713 0.000014604 10 1 -0.000025229 0.000001300 0.000087903 11 1 -0.000025229 -0.000001300 0.000087903 12 1 0.000013017 -0.000001713 0.000014604 13 1 0.000298244 0.000001481 -0.000529189 14 1 0.000298244 -0.000001481 -0.000529189 15 16 -0.005094785 0.000000001 0.006386378 16 1 0.000128825 -0.000023824 -0.000156761 17 1 0.000128824 0.000023824 -0.000156761 18 8 -0.000683179 0.000000000 0.000417009 19 8 -0.001189627 0.000000001 0.002430960 ------------------------------------------------------------------- Cartesian Forces: Max 0.006386378 RMS 0.001412504 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 = 0.004631970 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 2.93107 # 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 0.704363 0.743680 -0.694052 2 6 0 0.704363 -0.743680 -0.694052 3 6 0 1.857534 -1.415730 -0.072745 4 6 0 2.896397 -0.728652 0.440302 5 6 0 2.896397 0.728652 0.440302 6 6 0 1.857533 1.415730 -0.072745 7 6 0 -0.306761 1.480555 -1.192977 8 6 0 -0.306761 -1.480556 -1.192976 9 1 0 1.836268 -2.505944 -0.062927 10 1 0 3.758707 -1.229647 0.878741 11 1 0 3.758707 1.229648 0.878741 12 1 0 1.836267 2.505944 -0.062928 13 1 0 -0.335748 2.559871 -1.118492 14 1 0 -0.335748 -2.559872 -1.118491 15 16 0 -1.877252 0.000000 0.477334 16 1 0 -1.130515 1.092230 -1.777703 17 1 0 -1.130515 -1.092232 -1.777702 18 8 0 -3.108952 0.000000 -0.208133 19 8 0 -1.388677 0.000001 1.796094 --------------------------------------------------------------------- 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 2.468197 1.347045 0.000000 5 C 2.468197 2.873940 2.437382 1.457304 0.000000 6 C 1.472235 2.525644 2.831461 2.437382 1.347045 7 C 1.346953 2.493696 3.785177 4.220002 3.673306 8 C 2.493696 1.346953 2.437887 3.673306 4.220002 9 H 3.498512 2.187488 1.090465 2.129761 3.440890 10 H 3.961908 3.469706 2.134107 1.089405 2.184203 11 H 3.469706 3.961908 3.393790 2.184203 1.089405 12 H 2.187488 3.498512 3.921745 3.440890 2.129761 13 H 2.135540 3.489331 4.659343 4.867338 4.028642 14 H 3.489331 2.135540 2.685727 4.028642 4.867338 15 S 2.930860 2.930861 4.031812 4.829081 4.829081 16 H 2.159298 2.812765 4.257369 4.944813 4.611698 17 H 2.812765 2.159298 3.455426 4.611698 4.944813 18 O 3.915425 3.915425 5.166102 6.084046 6.084046 19 O 3.336871 3.336871 4.004341 4.553127 4.553127 6 7 8 9 10 6 C 0.000000 7 C 2.437887 0.000000 8 C 3.785177 2.961111 0.000000 9 H 3.921745 4.664951 2.630780 0.000000 10 H 3.393790 5.307093 4.569792 2.492277 0.000000 11 H 2.134107 4.569792 5.307093 4.305480 2.459294 12 H 1.090465 2.630780 4.664951 5.011889 4.305480 13 H 2.685727 1.082271 4.041217 5.611983 5.925702 14 H 4.659343 4.041217 1.082271 2.415528 4.745840 15 S 4.031811 2.729180 2.729181 4.512413 5.782490 16 H 3.455426 1.082253 2.764002 4.968815 6.029287 17 H 4.257369 2.764002 1.082253 3.706864 5.565974 18 O 5.166101 3.318771 3.318771 5.545814 7.061025 19 O 4.004340 3.506727 3.506727 4.487315 5.371139 11 12 13 14 15 11 H 0.000000 12 H 2.492277 0.000000 13 H 4.745840 2.415528 0.000000 14 H 5.925702 5.611983 5.119742 0.000000 15 S 5.782490 4.512412 3.387600 3.387600 0.000000 16 H 5.565974 3.706864 1.794486 3.795269 2.614532 17 H 6.029287 4.968815 3.795269 1.794486 2.614531 18 O 7.061025 5.545813 3.882312 3.882313 1.409593 19 O 5.371139 4.487314 4.019503 4.019504 1.406355 16 17 18 19 16 H 0.000000 17 H 2.184462 0.000000 18 O 2.751496 2.751496 0.000000 19 O 3.745883 3.745883 2.641264 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8206001 0.6693421 0.6368647 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6710619894 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.594496479289E-02 A.U. after 12 cycles NFock= 11 Conv=0.51D-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= 55 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 0.000639403 0.000052677 -0.000954595 2 6 0.000639403 -0.000052678 -0.000954594 3 6 0.000261010 0.000002604 -0.000089739 4 6 -0.000023558 -0.000006370 0.000495222 5 6 -0.000023559 0.000006370 0.000495222 6 6 0.000261010 -0.000002604 -0.000089741 7 6 0.001973100 0.000127685 -0.003216703 8 6 0.001973099 -0.000127687 -0.003216704 9 1 0.000014048 0.000001181 0.000007400 10 1 -0.000028755 0.000001369 0.000090629 11 1 -0.000028755 -0.000001369 0.000090629 12 1 0.000014048 -0.000001181 0.000007400 13 1 0.000249729 -0.000011402 -0.000461709 14 1 0.000249729 0.000011402 -0.000461709 15 16 -0.004462497 0.000000002 0.005736448 16 1 0.000126358 -0.000035869 -0.000163257 17 1 0.000126358 0.000035869 -0.000163258 18 8 -0.000641880 0.000000000 0.000526106 19 8 -0.001318292 0.000000001 0.002322951 ------------------------------------------------------------------- Cartesian Forces: Max 0.005736448 RMS 0.001278048 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 = 0.004245252 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 = 3.17531 # 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 0.707583 0.743826 -0.698709 2 6 0 0.707583 -0.743827 -0.698709 3 6 0 1.858854 -1.415740 -0.073248 4 6 0 2.896201 -0.728710 0.442719 5 6 0 2.896201 0.728711 0.442719 6 6 0 1.858853 1.415740 -0.073249 7 6 0 -0.297769 1.480851 -1.207869 8 6 0 -0.297769 -1.480852 -1.207868 9 1 0 1.837150 -2.505928 -0.062707 10 1 0 3.757051 -1.229610 0.884084 11 1 0 3.757050 1.229611 0.884084 12 1 0 1.837149 2.505928 -0.062708 13 1 0 -0.322805 2.560747 -1.143181 14 1 0 -0.322804 -2.560748 -1.143180 15 16 0 -1.884791 0.000000 0.487213 16 1 0 -1.123860 1.089364 -1.786904 17 1 0 -1.123860 -1.089366 -1.786903 18 8 0 -3.111268 0.000000 -0.206082 19 8 0 -1.393672 0.000001 1.804326 --------------------------------------------------------------------- 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 2.437413 1.457421 0.000000 6 C 1.472444 2.525936 2.831480 2.437413 1.346968 7 C 1.346544 2.493826 3.785317 4.219958 3.673092 8 C 2.493826 1.346544 2.437750 3.673092 4.219958 9 H 3.498761 2.187561 1.090455 2.129683 3.440920 10 H 3.962189 3.469939 2.134077 1.089388 2.184236 11 H 3.469939 3.962189 3.393747 2.184236 1.089388 12 H 2.187561 3.498761 3.921743 3.440920 2.129683 13 H 2.135522 3.489908 4.660133 4.868019 4.029074 14 H 3.489908 2.135522 2.686155 4.029074 4.868019 15 S 2.946199 2.946200 4.041449 4.836413 4.836412 16 H 2.158182 2.810506 4.255437 4.943431 4.611094 17 H 2.810506 2.158182 3.455390 4.611094 4.943431 18 O 3.921680 3.921681 5.169533 6.086185 6.086185 19 O 3.351676 3.351677 4.013544 4.559387 4.559387 6 7 8 9 10 6 C 0.000000 7 C 2.437750 0.000000 8 C 3.785317 2.961702 0.000000 9 H 3.921743 4.665156 2.630600 0.000000 10 H 3.393747 5.307018 4.569568 2.492272 0.000000 11 H 2.134077 4.569568 5.307018 4.305425 2.459221 12 H 1.090455 2.630600 4.665156 5.011857 4.305425 13 H 2.686155 1.082122 4.042194 5.612845 5.926368 14 H 4.660133 4.042194 1.082122 2.415746 4.746256 15 S 4.041449 2.754062 2.754063 4.520502 5.787904 16 H 3.455390 1.082114 2.761108 4.966545 6.027862 17 H 4.255437 2.761108 1.082114 3.707706 5.565711 18 O 5.169533 3.333507 3.333507 5.548610 7.062167 19 O 4.013543 3.530898 3.530898 4.494854 5.374825 11 12 13 14 15 11 H 0.000000 12 H 2.492272 0.000000 13 H 4.746256 2.415746 0.000000 14 H 5.926368 5.612845 5.121495 0.000000 15 S 5.787903 4.520501 3.414002 3.414003 0.000000 16 H 5.565711 3.707706 1.794725 3.792016 2.633883 17 H 6.027862 4.966545 3.792016 1.794725 2.633883 18 O 7.062167 5.548609 3.900141 3.900142 1.408866 19 O 5.374824 4.494852 4.048701 4.048702 1.405697 16 17 18 19 16 H 0.000000 17 H 2.178730 0.000000 18 O 2.763241 2.763241 0.000000 19 O 3.762506 3.762506 2.644216 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079610 0.6663484 0.6356618 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3626369997 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648802391140E-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=2.46D-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 0.000666771 0.000040797 -0.000976499 2 6 0.000666773 -0.000040798 -0.000976501 3 6 0.000264601 -0.000002435 -0.000130501 4 6 -0.000048998 -0.000006094 0.000504049 5 6 -0.000048998 0.000006095 0.000504047 6 6 0.000264600 0.000002435 -0.000130500 7 6 0.001753981 0.000008108 -0.002899224 8 6 0.001753981 -0.000008109 -0.002899224 9 1 0.000015623 0.000000676 -0.000000224 10 1 -0.000032237 0.000001506 0.000092518 11 1 -0.000032236 -0.000001505 0.000092517 12 1 0.000015623 -0.000000676 -0.000000225 13 1 0.000208296 -0.000018918 -0.000400091 14 1 0.000208297 0.000018918 -0.000400091 15 16 -0.003876069 -0.000000001 0.005124338 16 1 0.000121592 -0.000042989 -0.000163861 17 1 0.000121591 0.000042989 -0.000163860 18 8 -0.000604187 0.000000001 0.000612586 19 8 -0.001419004 0.000000002 0.002210747 ------------------------------------------------------------------- Cartesian Forces: Max 0.005124338 RMS 0.001153857 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 = 0.003854614 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 = 3.41955 # 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 0.711226 0.743935 -0.703920 2 6 0 0.711226 -0.743936 -0.703920 3 6 0 1.860313 -1.415779 -0.074024 4 6 0 2.895861 -0.728762 0.445421 5 6 0 2.895861 0.728763 0.445421 6 6 0 1.860313 1.415779 -0.074025 7 6 0 -0.288977 1.480673 -1.222628 8 6 0 -0.288977 -1.480674 -1.222627 9 1 0 1.838232 -2.505940 -0.062952 10 1 0 3.755050 -1.229570 0.890081 11 1 0 3.755049 1.229570 0.890081 12 1 0 1.838231 2.505940 -0.062953 13 1 0 -0.310899 2.560980 -1.166732 14 1 0 -0.310898 -2.560981 -1.166730 15 16 0 -1.891980 0.000000 0.496919 16 1 0 -1.116747 1.086021 -1.796888 17 1 0 -1.116747 -1.086022 -1.796887 18 8 0 -3.113666 0.000000 -0.203518 19 8 0 -1.399524 0.000001 1.812938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487870 0.000000 3 C 2.526170 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 2.526170 2.831557 2.437466 1.346913 7 C 1.346198 2.493662 3.785257 4.219856 3.673003 8 C 2.493662 1.346198 2.437816 3.673003 4.219856 9 H 3.498953 2.187611 1.090442 2.129644 3.440977 10 H 3.962376 3.470092 2.134057 1.089374 2.184260 11 H 3.470092 3.962376 3.393729 2.184260 1.089374 12 H 2.187611 3.498953 3.921797 3.440977 2.129644 13 H 2.135553 3.490186 4.660770 4.868752 4.029809 14 H 3.490186 2.135553 2.686941 4.029809 4.868752 15 S 2.961780 2.961780 4.050940 4.843261 4.843260 16 H 2.157101 2.807989 4.253251 4.941903 4.610488 17 H 2.807989 2.157101 3.455413 4.610488 4.941903 18 O 3.928567 3.928567 5.173168 6.088237 6.088237 19 O 3.367978 3.367979 4.023878 4.566347 4.566347 6 7 8 9 10 6 C 0.000000 7 C 2.437816 0.000000 8 C 3.785257 2.961347 0.000000 9 H 3.921797 4.665078 2.630786 0.000000 10 H 3.393729 5.306893 4.569545 2.492305 0.000000 11 H 2.134057 4.569545 5.306893 4.305403 2.459140 12 H 1.090442 2.630786 4.665078 5.011881 4.305403 13 H 2.686941 1.081974 4.042100 5.613446 5.927114 14 H 4.660770 4.042100 1.081974 2.416634 4.747111 15 S 4.050939 2.778283 2.778283 4.528541 5.792699 16 H 3.455413 1.082002 2.757336 4.963932 6.026289 17 H 4.253251 2.757336 1.082002 3.708720 5.565501 18 O 5.173167 3.348110 3.348111 5.551648 7.063077 19 O 4.023877 3.555329 3.555330 4.503528 5.378953 11 12 13 14 15 11 H 0.000000 12 H 2.492305 0.000000 13 H 4.747111 2.416634 0.000000 14 H 5.927114 5.613446 5.121960 0.000000 15 S 5.792699 4.528540 3.438920 3.438920 0.000000 16 H 5.565501 3.708720 1.794991 3.787758 2.653672 17 H 6.026289 4.963932 3.787758 1.794991 2.653672 18 O 7.063076 5.551647 3.916874 3.916874 1.408236 19 O 5.378952 4.503527 4.077027 4.077028 1.405140 16 17 18 19 16 H 0.000000 17 H 2.172043 0.000000 18 O 2.775959 2.775959 0.000000 19 O 3.780243 3.780243 2.646579 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7954733 0.6633147 0.6344717 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0542836140 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.698094203045E-02 A.U. after 12 cycles NFock= 11 Conv=0.46D-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 0.000678100 0.000031789 -0.000983627 2 6 0.000678099 -0.000031790 -0.000983624 3 6 0.000267748 -0.000005421 -0.000169577 4 6 -0.000073696 -0.000006321 0.000507904 5 6 -0.000073698 0.000006321 0.000507906 6 6 0.000267749 0.000005420 -0.000169580 7 6 0.001559427 -0.000067065 -0.002601910 8 6 0.001559428 0.000067064 -0.002601912 9 1 0.000017547 0.000000281 -0.000007869 10 1 -0.000035508 0.000001667 0.000093350 11 1 -0.000035509 -0.000001667 0.000093351 12 1 0.000017546 -0.000000281 -0.000007869 13 1 0.000174131 -0.000022281 -0.000345214 14 1 0.000174130 0.000022281 -0.000345212 15 16 -0.003345305 0.000000003 0.004561584 16 1 0.000115227 -0.000045593 -0.000160007 17 1 0.000115228 0.000045593 -0.000160009 18 8 -0.000569111 -0.000000001 0.000675994 19 8 -0.001491534 0.000000000 0.002096320 ------------------------------------------------------------------- Cartesian Forces: Max 0.004561584 RMS 0.001041244 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 = 0.003483574 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.66380 # 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 0.715250 0.744015 -0.709662 2 6 0 0.715250 -0.744015 -0.709661 3 6 0 1.861920 -1.415840 -0.075105 4 6 0 2.895359 -0.728810 0.448406 5 6 0 2.895358 0.728810 0.448406 6 6 0 1.861919 1.415840 -0.075106 7 6 0 -0.280374 1.480155 -1.237189 8 6 0 -0.280374 -1.480156 -1.237188 9 1 0 1.839558 -2.505977 -0.063744 10 1 0 3.752681 -1.229526 0.896726 11 1 0 3.752681 1.229527 0.896726 12 1 0 1.839557 2.505977 -0.063745 13 1 0 -0.299899 2.560739 -1.189097 14 1 0 -0.299898 -2.560740 -1.189096 15 16 0 -1.898794 0.000000 0.506421 16 1 0 -1.109289 1.082394 -1.807469 17 1 0 -1.109289 -1.082395 -1.807468 18 8 0 -3.116145 0.000000 -0.200462 19 8 0 -1.406223 0.000001 1.821908 --------------------------------------------------------------------- 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 2.437537 1.457620 0.000000 6 C 1.472705 2.526358 2.831681 2.437537 1.346875 7 C 1.345903 2.493288 3.785056 4.219719 3.673013 8 C 2.493288 1.345903 2.438031 3.673013 4.219719 9 H 3.499104 2.187644 1.090426 2.129633 3.441055 10 H 3.962491 3.470185 2.134045 1.089362 2.184279 11 H 3.470185 3.962491 3.393730 2.184279 1.089362 12 H 2.187644 3.499104 3.921898 3.441055 2.129633 13 H 2.135620 3.490241 4.661289 4.869519 4.030763 14 H 3.490241 2.135620 2.687978 4.030763 4.869519 15 S 2.977523 2.977523 4.060265 4.849581 4.849580 16 H 2.156067 2.805334 4.250922 4.940307 4.609902 17 H 2.805334 2.156067 3.455481 4.609902 4.940307 18 O 3.936043 3.936043 5.177011 6.090186 6.090186 19 O 3.385713 3.385713 4.035347 4.573978 4.573978 6 7 8 9 10 6 C 0.000000 7 C 2.438031 0.000000 8 C 3.785056 2.960311 0.000000 9 H 3.921898 4.664797 2.631234 0.000000 10 H 3.393730 5.306741 4.569676 2.492363 0.000000 11 H 2.134045 4.569676 5.306741 4.305408 2.459053 12 H 1.090426 2.631234 4.664797 5.011955 4.305408 13 H 2.687978 1.081830 4.041228 5.613850 5.927914 14 H 4.661289 4.041228 1.081830 2.417993 4.748282 15 S 4.060264 2.801842 2.801842 4.536550 5.796831 16 H 3.455481 1.081912 2.752995 4.961117 6.024649 17 H 4.250922 2.752995 1.081912 3.709833 5.565346 18 O 5.177011 3.362627 3.362627 5.554962 7.063733 19 O 4.035346 3.580009 3.580010 4.513392 5.383493 11 12 13 14 15 11 H 0.000000 12 H 2.492363 0.000000 13 H 4.748282 2.417993 0.000000 14 H 5.927914 5.613850 5.121478 0.000000 15 S 5.796831 4.536550 3.462460 3.462461 0.000000 16 H 5.565346 3.709833 1.795272 3.782845 2.673758 17 H 6.024649 4.961117 3.782845 1.795272 2.673757 18 O 7.063733 5.554961 3.932687 3.932687 1.407702 19 O 5.383492 4.513391 4.104569 4.104570 1.404683 16 17 18 19 16 H 0.000000 17 H 2.164789 0.000000 18 O 2.789537 2.789537 0.000000 19 O 3.798963 3.798963 2.648361 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7831152 0.6602552 0.6332894 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7457694999 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742879845416E-02 A.U. after 12 cycles NFock= 11 Conv=0.43D-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 0.000675493 0.000024939 -0.000976705 2 6 0.000675495 -0.000024940 -0.000976709 3 6 0.000269749 -0.000006246 -0.000204528 4 6 -0.000096288 -0.000006878 0.000505924 5 6 -0.000096286 0.000006878 0.000505920 6 6 0.000269747 0.000006245 -0.000204525 7 6 0.001389242 -0.000106944 -0.002328779 8 6 0.001389241 0.000106944 -0.002328778 9 1 0.000019573 0.000000040 -0.000015042 10 1 -0.000038398 0.000001829 0.000092979 11 1 -0.000038398 -0.000001829 0.000092977 12 1 0.000019573 -0.000000040 -0.000015043 13 1 0.000146689 -0.000022699 -0.000297273 14 1 0.000146690 0.000022699 -0.000297275 15 16 -0.002875453 -0.000000004 0.004054951 16 1 0.000107916 -0.000044582 -0.000153139 17 1 0.000107914 0.000044582 -0.000153137 18 8 -0.000535520 0.000000003 0.000717004 19 8 -0.001536981 0.000000004 0.001981178 ------------------------------------------------------------------- Cartesian Forces: Max 0.004054951 RMS 0.000940571 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 = 0.003157202 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 = 3.90805 # 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 0.719603 0.744073 -0.715891 2 6 0 0.719603 -0.744074 -0.715890 3 6 0 1.863675 -1.415917 -0.076509 4 6 0 2.894684 -0.728852 0.451659 5 6 0 2.894684 0.728853 0.451659 6 6 0 1.863674 1.415917 -0.076509 7 6 0 -0.271943 1.479422 -1.251498 8 6 0 -0.271943 -1.479423 -1.251497 9 1 0 1.841157 -2.506034 -0.065136 10 1 0 3.749940 -1.229481 0.903983 11 1 0 3.749940 1.229482 0.903983 12 1 0 1.841156 2.506034 -0.065137 13 1 0 -0.289652 2.560183 -1.210273 14 1 0 -0.289652 -2.560184 -1.210271 15 16 0 -1.905224 0.000000 0.515700 16 1 0 -1.101588 1.078676 -1.818483 17 1 0 -1.101588 -1.078678 -1.818482 18 8 0 -3.118697 0.000000 -0.196952 19 8 0 -1.413740 0.000001 1.831209 --------------------------------------------------------------------- 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 2.437618 1.457705 0.000000 6 C 1.472781 2.526513 2.831835 2.437618 1.346848 7 C 1.345651 2.492784 3.784766 4.219568 3.673095 8 C 2.492784 1.345651 2.438339 3.673095 4.219568 9 H 3.499224 2.187663 1.090409 2.129642 3.441147 10 H 3.962556 3.470238 2.134038 1.089353 2.184292 11 H 3.470238 3.962556 3.393744 2.184292 1.089353 12 H 2.187663 3.499224 3.922033 3.441147 2.129642 13 H 2.135712 3.490147 4.661718 4.870295 4.031847 14 H 3.490147 2.135712 2.689160 4.031847 4.870295 15 S 2.993355 2.993355 4.069414 4.855352 4.855352 16 H 2.155088 2.802653 4.248559 4.938714 4.609350 17 H 2.802653 2.155088 3.455573 4.609350 4.938714 18 O 3.944045 3.944045 5.181058 6.092018 6.092018 19 O 3.404778 3.404779 4.047921 4.582238 4.582238 6 7 8 9 10 6 C 0.000000 7 C 2.438339 0.000000 8 C 3.784766 2.958845 0.000000 9 H 3.922033 4.664388 2.631839 0.000000 10 H 3.393744 5.306581 4.569914 2.492435 0.000000 11 H 2.134038 4.569914 5.306581 4.305430 2.458964 12 H 1.090409 2.631839 4.664388 5.012069 4.305430 13 H 2.689160 1.081692 4.039856 5.614112 5.928739 14 H 4.661718 4.039856 1.081692 2.419631 4.749647 15 S 4.069413 2.824763 2.824763 4.544552 5.800282 16 H 3.455573 1.081841 2.748391 4.958238 6.023017 17 H 4.248559 2.748391 1.081841 3.710973 5.565239 18 O 5.181057 3.377094 3.377095 5.558574 7.064125 19 O 4.047920 3.604923 3.604924 4.524456 5.388411 11 12 13 14 15 11 H 0.000000 12 H 2.492435 0.000000 13 H 4.749647 2.419631 0.000000 14 H 5.928739 5.614112 5.120368 0.000000 15 S 5.800281 4.544551 3.484766 3.484766 0.000000 16 H 5.565239 3.710973 1.795556 3.777627 2.694028 17 H 6.023017 4.958238 3.777627 1.795556 2.694027 18 O 7.064125 5.558573 3.947766 3.947766 1.407264 19 O 5.388410 4.524454 4.131431 4.131432 1.404322 16 17 18 19 16 H 0.000000 17 H 2.157354 0.000000 18 O 2.803861 2.803861 0.000000 19 O 3.818538 3.818538 2.649588 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7708705 0.6571832 0.6321103 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4369706192 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783645628002E-02 A.U. after 12 cycles NFock= 11 Conv=0.40D-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 0.000661750 0.000019704 -0.000957369 2 6 0.000661748 -0.000019705 -0.000957365 3 6 0.000269999 -0.000005275 -0.000233181 4 6 -0.000115617 -0.000007656 0.000497551 5 6 -0.000115620 0.000007656 0.000497556 6 6 0.000270000 0.000005275 -0.000233185 7 6 0.001241841 -0.000121383 -0.002081968 8 6 0.001241842 0.000121382 -0.002081971 9 1 0.000021456 -0.000000034 -0.000021274 10 1 -0.000040748 0.000001979 0.000091343 11 1 -0.000040749 -0.000001979 0.000091345 12 1 0.000021456 0.000000033 -0.000021274 13 1 0.000125005 -0.000021242 -0.000256026 14 1 0.000125004 0.000021242 -0.000256024 15 16 -0.002467944 0.000000002 0.003607124 16 1 0.000100220 -0.000041102 -0.000144523 17 1 0.000100221 0.000041102 -0.000144526 18 8 -0.000502392 0.000000000 0.000737174 19 8 -0.001557470 0.000000001 0.001866591 ------------------------------------------------------------------- Cartesian Forces: Max 0.003607124 RMS 0.000851494 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 = 0.002901665 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 = 4.15231 # 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 0.724230 0.744116 -0.722552 2 6 0 0.724230 -0.744117 -0.722551 3 6 0 1.865572 -1.416001 -0.078234 4 6 0 2.893839 -0.728890 0.455150 5 6 0 2.893838 0.728891 0.455150 6 6 0 1.865572 1.416001 -0.078234 7 6 0 -0.263665 1.478583 -1.265522 8 6 0 -0.263665 -1.478584 -1.265521 9 1 0 1.843043 -2.506105 -0.067139 10 1 0 3.746838 -1.229438 0.911788 11 1 0 3.746837 1.229439 0.911788 12 1 0 1.843042 2.506105 -0.067140 13 1 0 -0.280006 2.559449 -1.230292 14 1 0 -0.280005 -2.559450 -1.230290 15 16 0 -1.911277 0.000000 0.524755 16 1 0 -1.093723 1.075033 -1.829795 17 1 0 -1.093723 -1.075035 -1.829794 18 8 0 -3.121308 0.000000 -0.193043 19 8 0 -1.422025 0.000001 1.840805 --------------------------------------------------------------------- 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 2.874706 2.437702 1.457781 0.000000 6 C 1.472832 2.526641 2.832003 2.437702 1.346830 7 C 1.345435 2.492218 3.784432 4.219417 3.673225 8 C 2.492218 1.345435 2.438692 3.673225 4.219417 9 H 3.499321 2.187672 1.090393 2.129660 3.441243 10 H 3.962592 3.470268 2.134036 1.089345 2.184302 11 H 3.470268 3.962592 3.393767 2.184302 1.089345 12 H 2.187672 3.499321 3.922187 3.441243 2.129660 13 H 2.135819 3.489962 4.662075 4.871055 4.032982 14 H 3.489962 2.135819 2.690393 4.032982 4.871055 15 S 3.009215 3.009216 4.078387 4.860582 4.860582 16 H 2.154170 2.800044 4.246251 4.937182 4.608843 17 H 2.800044 2.154170 3.455669 4.608843 4.937182 18 O 3.952500 3.952500 5.185289 6.093720 6.093720 19 O 3.425042 3.425043 4.061535 4.591079 4.591078 6 7 8 9 10 6 C 0.000000 7 C 2.438692 0.000000 8 C 3.784432 2.957167 0.000000 9 H 3.922187 4.663912 2.632515 0.000000 10 H 3.393767 5.306429 4.570217 2.492511 0.000000 11 H 2.134036 4.570217 5.306429 4.305464 2.458877 12 H 1.090393 2.632515 4.663912 5.012210 4.305464 13 H 2.690393 1.081563 4.038219 5.614276 5.929556 14 H 4.662075 4.038219 1.081563 2.421384 4.751094 15 S 4.078387 2.847090 2.847090 4.552562 5.803066 16 H 3.455669 1.081782 2.743786 4.955411 6.021452 17 H 4.246251 2.743786 1.081782 3.712076 5.565172 18 O 5.185288 3.391540 3.391540 5.562481 7.064248 19 O 4.061534 3.630051 3.630051 4.536683 5.393675 11 12 13 14 15 11 H 0.000000 12 H 2.492511 0.000000 13 H 4.751094 2.421384 0.000000 14 H 5.929556 5.614276 5.118898 0.000000 15 S 5.803065 4.552561 3.505996 3.505997 0.000000 16 H 5.565172 3.712076 1.795837 3.772401 2.714405 17 H 6.021452 4.955411 3.772401 1.795837 2.714405 18 O 7.064247 5.562480 3.962280 3.962280 1.406915 19 O 5.393675 4.536681 4.157717 4.157718 1.404050 16 17 18 19 16 H 0.000000 17 H 2.150068 0.000000 18 O 2.818822 2.818822 0.000000 19 O 3.838852 3.838852 2.650302 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7587303 0.6541099 0.6309302 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1279034120 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.820839510595E-02 A.U. after 12 cycles NFock= 11 Conv=0.40D-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 0.000639796 0.000015688 -0.000927699 2 6 0.000639797 -0.000015689 -0.000927704 3 6 0.000268073 -0.000003096 -0.000254089 4 6 -0.000130863 -0.000008566 0.000482743 5 6 -0.000130861 0.000008566 0.000482737 6 6 0.000268070 0.000003095 -0.000254085 7 6 0.001114892 -0.000119494 -0.001862056 8 6 0.001114892 0.000119494 -0.001862054 9 1 0.000022988 0.000000048 -0.000026213 10 1 -0.000042435 0.000002110 0.000088492 11 1 -0.000042434 -0.000002110 0.000088490 12 1 0.000022988 -0.000000048 -0.000026213 13 1 0.000107961 -0.000018785 -0.000220953 14 1 0.000107963 0.000018784 -0.000220956 15 16 -0.002121209 -0.000000005 0.003217489 16 1 0.000092597 -0.000036264 -0.000135184 17 1 0.000092595 0.000036264 -0.000135181 18 8 -0.000468961 0.000000003 0.000738716 19 8 -0.001555850 0.000000004 0.001753719 ------------------------------------------------------------------- Cartesian Forces: Max 0.003217489 RMS 0.000773192 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 = 0.002746223 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 = 4.39657 # 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 0.729080 0.744148 -0.729580 2 6 0 0.729080 -0.744149 -0.729580 3 6 0 1.867600 -1.416086 -0.080261 4 6 0 2.892831 -0.728924 0.458838 5 6 0 2.892831 0.728925 0.458837 6 6 0 1.867600 1.416086 -0.080262 7 6 0 -0.255518 1.477720 -1.279245 8 6 0 -0.255518 -1.477721 -1.279244 9 1 0 1.845208 -2.506183 -0.069724 10 1 0 3.743401 -1.229397 0.920050 11 1 0 3.743401 1.229398 0.920050 12 1 0 1.845207 2.506183 -0.069725 13 1 0 -0.270823 2.558638 -1.249220 14 1 0 -0.270822 -2.558639 -1.249219 15 16 0 -1.916979 0.000000 0.533596 16 1 0 -1.085752 1.071586 -1.841306 17 1 0 -1.085752 -1.071587 -1.841305 18 8 0 -3.123957 0.000000 -0.188803 19 8 0 -1.431011 0.000001 1.850659 --------------------------------------------------------------------- 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 2.874735 2.437785 1.457849 0.000000 6 C 1.472869 2.526748 2.832171 2.437785 1.346818 7 C 1.345248 2.491639 3.784086 4.219279 3.673381 8 C 2.491639 1.345248 2.439055 3.673381 4.219279 9 H 3.499401 2.187674 1.090378 2.129681 3.441339 10 H 3.962612 3.470285 2.134035 1.089339 2.184310 11 H 3.470285 3.962612 3.393794 2.184310 1.089339 12 H 2.187674 3.499401 3.922347 3.441339 2.129681 13 H 2.135932 3.489733 4.662376 4.871780 4.034107 14 H 3.489733 2.135932 2.691606 4.034107 4.871780 15 S 3.025062 3.025062 4.087195 4.865306 4.865305 16 H 2.153315 2.797578 4.244063 4.935749 4.608383 17 H 2.797578 2.153315 3.455755 4.608383 4.935749 18 O 3.961324 3.961325 5.189675 6.095286 6.095286 19 O 3.446358 3.446358 4.076100 4.600447 4.600447 6 7 8 9 10 6 C 0.000000 7 C 2.439055 0.000000 8 C 3.784086 2.955442 0.000000 9 H 3.922347 4.663419 2.633196 0.000000 10 H 3.393794 5.306293 4.570549 2.492584 0.000000 11 H 2.134035 4.570549 5.306293 4.305503 2.458795 12 H 1.090378 2.633196 4.663419 5.012367 4.305503 13 H 2.691606 1.081443 4.036500 5.614376 5.930341 14 H 4.662376 4.036500 1.081443 2.423127 4.752537 15 S 4.087194 2.868885 2.868885 4.560593 5.805228 16 H 3.455755 1.081733 2.739374 4.952722 6.019994 17 H 4.244063 2.739374 1.081733 3.713097 5.565133 18 O 5.189674 3.405975 3.405975 5.566663 7.064106 19 O 4.076099 3.655371 3.655371 4.549994 5.399259 11 12 13 14 15 11 H 0.000000 12 H 2.492584 0.000000 13 H 4.752537 2.423127 0.000000 14 H 5.930341 5.614376 5.117278 0.000000 15 S 5.805228 4.560592 3.526315 3.526315 0.000000 16 H 5.565133 3.713097 1.796107 3.767388 2.734848 17 H 6.019994 4.952722 3.767388 1.796107 2.734848 18 O 7.064105 5.566662 3.976366 3.976367 1.406647 19 O 5.399259 4.549992 4.183529 4.183530 1.403859 16 17 18 19 16 H 0.000000 17 H 2.143173 0.000000 18 O 2.834315 2.834315 0.000000 19 O 3.859806 3.859806 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): 1.7466928 0.6510437 0.6297455 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8187106835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.854862432601E-02 A.U. after 12 cycles NFock= 11 Conv=0.38D-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 0.000612293 0.000012610 -0.000889967 2 6 0.000612293 -0.000012611 -0.000889963 3 6 0.000263728 -0.000000317 -0.000266705 4 6 -0.000141537 -0.000009504 0.000461947 5 6 -0.000141540 0.000009504 0.000461952 6 6 0.000263731 0.000000318 -0.000266710 7 6 0.001005807 -0.000108652 -0.001668338 8 6 0.001005809 0.000108650 -0.001668342 9 1 0.000024029 0.000000249 -0.000029682 10 1 -0.000043381 0.000002219 0.000084561 11 1 -0.000043381 -0.000002219 0.000084563 12 1 0.000024028 -0.000000249 -0.000029681 13 1 0.000094516 -0.000015969 -0.000191422 14 1 0.000094514 0.000015970 -0.000191419 15 16 -0.001831402 0.000000002 0.002882925 16 1 0.000085370 -0.000030980 -0.000125834 17 1 0.000085372 0.000030980 -0.000125837 18 8 -0.000434832 0.000000000 0.000724265 19 8 -0.001535417 0.000000001 0.001643689 ------------------------------------------------------------------- Cartesian Forces: Max 0.002882925 RMS 0.000704562 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 = 0.002712949 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 4.64085 # 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 0.734106 0.744172 -0.736908 2 6 0 0.734106 -0.744172 -0.736907 3 6 0 1.869742 -1.416166 -0.082557 4 6 0 2.891681 -0.728954 0.462670 5 6 0 2.891680 0.728954 0.462670 6 6 0 1.869741 1.416166 -0.082557 7 6 0 -0.247479 1.476889 -1.292670 8 6 0 -0.247479 -1.476890 -1.292669 9 1 0 1.847628 -2.506264 -0.072825 10 1 0 3.739674 -1.229360 0.928663 11 1 0 3.739674 1.229361 0.928663 12 1 0 1.847627 2.506264 -0.072825 13 1 0 -0.261988 2.557824 -1.267152 14 1 0 -0.261987 -2.557825 -1.267151 15 16 0 -1.922371 0.000000 0.542250 16 1 0 -1.077708 1.068407 -1.852951 17 1 0 -1.077708 -1.068408 -1.852951 18 8 0 -3.126619 0.000000 -0.184311 19 8 0 -1.440624 0.000001 1.860733 --------------------------------------------------------------------- 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 C 1.345086 2.491083 3.783750 4.219157 3.673547 8 C 2.491083 1.345086 2.439402 3.673547 4.219157 9 H 3.499467 2.187670 1.090366 2.129702 3.441429 10 H 3.962625 3.470299 2.134036 1.089334 2.184317 11 H 3.470299 3.962625 3.393821 2.184317 1.089334 12 H 2.187670 3.499467 3.922504 3.441429 2.129702 13 H 2.136047 3.489490 4.662631 4.872455 4.035179 14 H 3.489490 2.136047 2.692753 4.035179 4.872455 15 S 3.040872 3.040873 4.095855 4.869579 4.869579 16 H 2.152522 2.795294 4.242035 4.934436 4.607969 17 H 2.795294 2.152522 3.455820 4.607969 4.934436 18 O 3.970434 3.970434 5.194179 6.096711 6.096711 19 O 3.468570 3.468570 4.091507 4.610295 4.610295 6 7 8 9 10 6 C 0.000000 7 C 2.439402 0.000000 8 C 3.783750 2.953780 0.000000 9 H 3.922504 4.662939 2.633838 0.000000 10 H 3.393821 5.306176 4.570884 2.492649 0.000000 11 H 2.134036 4.570884 5.306176 4.305544 2.458722 12 H 1.090366 2.633838 4.662939 5.012527 4.305544 13 H 2.692753 1.081333 4.034821 5.614435 5.931076 14 H 4.662631 4.034821 1.081333 2.424778 4.753915 15 S 4.095855 2.890224 2.890224 4.568651 5.806841 16 H 3.455820 1.081690 2.735276 4.950223 6.018662 17 H 4.242035 2.735276 1.081690 3.714010 5.565111 18 O 5.194179 3.420395 3.420396 5.571078 7.063711 19 O 4.091506 3.680862 3.680863 4.564275 5.405143 11 12 13 14 15 11 H 0.000000 12 H 2.492649 0.000000 13 H 4.753915 2.424778 0.000000 14 H 5.931076 5.614435 5.115649 0.000000 15 S 5.806840 4.568650 3.545881 3.545881 0.000000 16 H 5.565111 3.714010 1.796364 3.762728 2.755347 17 H 6.018662 4.950223 3.762728 1.796364 2.755347 18 O 7.063711 5.571077 3.990128 3.990128 1.406450 19 O 5.405142 4.564274 4.208956 4.208957 1.403737 16 17 18 19 16 H 0.000000 17 H 2.136815 0.000000 18 O 2.850244 2.850244 0.000000 19 O 3.881321 3.881321 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): 1.7347612 0.6479898 0.6285532 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5096103641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.886065847772E-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 0.000581397 0.000010279 -0.000846383 2 6 0.000581398 -0.000010279 -0.000846388 3 6 0.000256977 0.000002555 -0.000271386 4 6 -0.000147569 -0.000010381 0.000436103 5 6 -0.000147566 0.000010381 0.000436097 6 6 0.000256973 -0.000002556 -0.000271381 7 6 0.000912098 -0.000094119 -0.001499178 8 6 0.000912098 0.000094118 -0.001499176 9 1 0.000024517 0.000000520 -0.000031681 10 1 -0.000043568 0.000002303 0.000079759 11 1 -0.000043567 -0.000002302 0.000079757 12 1 0.000024517 -0.000000520 -0.000031681 13 1 0.000083788 -0.000013220 -0.000166728 14 1 0.000083790 0.000013220 -0.000166730 15 16 -0.001593136 -0.000000004 0.002598584 16 1 0.000078755 -0.000025873 -0.000116939 17 1 0.000078753 0.000025873 -0.000116937 18 8 -0.000399941 0.000000002 0.000696729 19 8 -0.001499715 0.000000003 0.001537559 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598584 RMS 0.000644399 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 = 0.002804547 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 4.88513 # 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 0.739267 0.744190 -0.744466 2 6 0 0.739267 -0.744191 -0.744466 3 6 0 1.871978 -1.416239 -0.085076 4 6 0 2.890411 -0.728980 0.466592 5 6 0 2.890411 0.728980 0.466592 6 6 0 1.871977 1.416238 -0.085076 7 6 0 -0.239525 1.476122 -1.305816 8 6 0 -0.239525 -1.476123 -1.305815 9 1 0 1.850265 -2.506342 -0.076350 10 1 0 3.735708 -1.229328 0.937512 11 1 0 3.735708 1.229329 0.937512 12 1 0 1.850264 2.506342 -0.076351 13 1 0 -0.253409 2.557048 -1.284198 14 1 0 -0.253408 -2.557050 -1.284196 15 16 0 -1.927503 0.000000 0.550753 16 1 0 -1.069605 1.065527 -1.864701 17 1 0 -1.069605 -1.065529 -1.864700 18 8 0 -3.129265 0.000000 -0.179648 19 8 0 -1.450784 0.000001 1.870995 --------------------------------------------------------------------- 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 C 1.344943 2.490570 3.783438 4.219053 3.673711 8 C 2.490570 1.344943 2.439720 3.673711 4.219053 9 H 3.499522 2.187664 1.090355 2.129720 3.441511 10 H 3.962636 3.470313 2.134037 1.089330 2.184322 11 H 3.470313 3.962636 3.393847 2.184322 1.089330 12 H 2.187664 3.499522 3.922650 3.441511 2.129720 13 H 2.136158 3.489254 4.662850 4.873074 4.036174 14 H 3.489254 2.136158 2.693809 4.036174 4.873074 15 S 3.056644 3.056644 4.104396 4.873479 4.873479 16 H 2.151790 2.793210 4.240181 4.933245 4.607593 17 H 2.793210 2.151790 3.455860 4.607593 4.933245 18 O 3.979746 3.979746 5.198760 6.097995 6.097995 19 O 3.491529 3.491530 4.107639 4.620578 4.620577 6 7 8 9 10 6 C 0.000000 7 C 2.439721 0.000000 8 C 3.783438 2.952245 0.000000 9 H 3.922650 4.662492 2.634418 0.000000 10 H 3.393847 5.306078 4.571204 2.492705 0.000000 11 H 2.134037 4.571204 5.306078 4.305583 2.458656 12 H 1.090355 2.634418 4.662492 5.012684 4.305583 13 H 2.693809 1.081232 4.033253 5.614469 5.931753 14 H 4.662850 4.033253 1.081232 2.426295 4.755196 15 S 4.104395 2.911195 2.911195 4.576739 5.807994 16 H 3.455860 1.081652 2.731551 4.947938 6.017457 17 H 4.240181 2.731551 1.081652 3.714805 5.565093 18 O 5.198759 3.434791 3.434791 5.575674 7.063084 19 O 4.107638 3.706509 3.706510 4.579392 5.411316 11 12 13 14 15 11 H 0.000000 12 H 2.492705 0.000000 13 H 4.755196 2.426295 0.000000 14 H 5.931753 5.614469 5.114098 0.000000 15 S 5.807993 4.576738 3.564847 3.564847 0.000000 16 H 5.565093 3.714805 1.796607 3.758487 2.775924 17 H 6.017457 4.947938 3.758487 1.796607 2.775924 18 O 7.063083 5.575673 4.003633 4.003634 1.406313 19 O 5.411315 4.579391 4.234081 4.234082 1.403674 16 17 18 19 16 H 0.000000 17 H 2.131056 0.000000 18 O 2.866523 2.866523 0.000000 19 O 3.903340 3.903340 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): 1.7229410 0.6449506 0.6273506 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2008322593 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.914754293700E-02 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-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 0.000548786 0.000008541 -0.000799031 2 6 0.000548785 -0.000008542 -0.000799026 3 6 0.000248001 0.000005181 -0.000269137 4 6 -0.000149198 -0.000011102 0.000406413 5 6 -0.000149201 0.000011102 0.000406418 6 6 0.000248004 -0.000005181 -0.000269144 7 6 0.000831502 -0.000079161 -0.001352295 8 6 0.000831504 0.000079160 -0.001352299 9 1 0.000024463 0.000000809 -0.000032356 10 1 -0.000043030 0.000002357 0.000074323 11 1 -0.000043031 -0.000002357 0.000074325 12 1 0.000024463 -0.000000809 -0.000032356 13 1 0.000075113 -0.000010766 -0.000146185 14 1 0.000075111 0.000010766 -0.000146182 15 16 -0.001400078 0.000000002 0.002358598 16 1 0.000072841 -0.000021293 -0.000108734 17 1 0.000072844 0.000021293 -0.000108737 18 8 -0.000364547 0.000000000 0.000659107 19 8 -0.001452332 0.000000000 0.001436299 ------------------------------------------------------------------- Cartesian Forces: Max 0.002358598 RMS 0.000591539 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 = 0.002996550 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 = 5.12942 # 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 0.744530 0.744204 -0.752193 2 6 0 0.744530 -0.744204 -0.752192 3 6 0 1.874287 -1.416303 -0.087769 4 6 0 2.889053 -0.729003 0.470548 5 6 0 2.889052 0.729003 0.470548 6 6 0 1.874287 1.416303 -0.087770 7 6 0 -0.231633 1.475432 -1.318714 8 6 0 -0.231633 -1.475433 -1.318713 9 1 0 1.853076 -2.506415 -0.080197 10 1 0 3.731562 -1.229299 0.946482 11 1 0 3.731562 1.229300 0.946482 12 1 0 1.853075 2.506415 -0.080198 13 1 0 -0.245013 2.556334 -1.300477 14 1 0 -0.245012 -2.556336 -1.300476 15 16 0 -1.932432 0.000000 0.559147 16 1 0 -1.061438 1.062947 -1.876545 17 1 0 -1.061438 -1.062948 -1.876544 18 8 0 -3.131868 0.000000 -0.174895 19 8 0 -1.461415 0.000001 1.881414 --------------------------------------------------------------------- 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 C 1.344818 2.490106 3.783154 4.218965 3.673866 8 C 2.490106 1.344818 2.440004 3.673866 4.218965 9 H 3.499568 2.187656 1.090345 2.129733 3.441584 10 H 3.962647 3.470328 2.134038 1.089326 2.184327 11 H 3.470328 3.962647 3.393871 2.184327 1.089326 12 H 2.187656 3.499568 3.922783 3.441584 2.129733 13 H 2.136265 3.489035 4.663040 4.873637 4.037082 14 H 3.489035 2.136265 2.694765 4.037082 4.873637 15 S 3.072389 3.072389 4.112849 4.877090 4.877090 16 H 2.151113 2.791323 4.238500 4.932170 4.607248 17 H 2.791323 2.151113 3.455873 4.607248 4.932170 18 O 3.989182 3.989182 5.203373 6.099141 6.099141 19 O 3.515098 3.515098 4.124380 4.631259 4.631258 6 7 8 9 10 6 C 0.000000 7 C 2.440004 0.000000 8 C 3.783154 2.950865 0.000000 9 H 3.922783 4.662085 2.634930 0.000000 10 H 3.393871 5.305996 4.571499 2.492751 0.000000 11 H 2.134038 4.571499 5.305996 4.305618 2.458598 12 H 1.090345 2.634930 4.662085 5.012830 4.305618 13 H 2.694765 1.081139 4.031831 5.614489 5.932368 14 H 4.663040 4.031831 1.081139 2.427662 4.756363 15 S 4.112848 2.931890 2.931890 4.584860 5.808789 16 H 3.455873 1.081617 2.728209 4.945867 6.016371 17 H 4.238500 2.728209 1.081617 3.715488 5.565070 18 O 5.203373 3.449142 3.449143 5.580389 7.062247 19 O 4.124379 3.732302 3.732303 4.595203 5.417775 11 12 13 14 15 11 H 0.000000 12 H 2.492751 0.000000 13 H 4.756363 2.427662 0.000000 14 H 5.932368 5.614489 5.112670 0.000000 15 S 5.808789 4.584860 3.583355 3.583355 0.000000 16 H 5.565070 3.715488 1.796834 3.754678 2.796620 17 H 6.016371 4.945867 3.754678 1.796834 2.796620 18 O 7.062246 5.580388 4.016928 4.016929 1.406223 19 O 5.417774 4.595201 4.258979 4.258980 1.403654 16 17 18 19 16 H 0.000000 17 H 2.125895 0.000000 18 O 2.883079 2.883079 0.000000 19 O 3.925823 3.925823 2.649305 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7112375 0.6419259 0.6261350 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8925688719 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.941191510407E-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 0.000515701 0.000007280 -0.000749754 2 6 0.000515703 -0.000007280 -0.000749759 3 6 0.000237185 0.000007367 -0.000261406 4 6 -0.000146948 -0.000011595 0.000374257 5 6 -0.000146945 0.000011595 0.000374251 6 6 0.000237182 -0.000007368 -0.000261400 7 6 0.000762047 -0.000065492 -0.001225127 8 6 0.000762046 0.000065492 -0.001225125 9 1 0.000023926 0.000001074 -0.000031944 10 1 -0.000041854 0.000002381 0.000068515 11 1 -0.000041853 -0.000002381 0.000068513 12 1 0.000023927 -0.000001074 -0.000031944 13 1 0.000067992 -0.000008697 -0.000129117 14 1 0.000067995 0.000008696 -0.000129119 15 16 -0.001245491 -0.000000004 0.002156682 16 1 0.000067652 -0.000017380 -0.000101322 17 1 0.000067650 0.000017379 -0.000101319 18 8 -0.000329129 0.000000002 0.000614396 19 8 -0.001396785 0.000000004 0.001340722 ------------------------------------------------------------------- Cartesian Forces: Max 0.002156682 RMS 0.000544945 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 = 0.003247760 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 = 5.37372 # 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 0.749867 0.744214 -0.760029 2 6 0 0.749867 -0.744215 -0.760029 3 6 0 1.876650 -1.416358 -0.090588 4 6 0 2.887635 -0.729022 0.474484 5 6 0 2.887635 0.729023 0.474484 6 6 0 1.876650 1.416358 -0.090589 7 6 0 -0.223779 1.474821 -1.331398 8 6 0 -0.223778 -1.474823 -1.331397 9 1 0 1.856011 -2.506481 -0.084261 10 1 0 3.727296 -1.229273 0.955466 11 1 0 3.727295 1.229274 0.955466 12 1 0 1.856010 2.506481 -0.084261 13 1 0 -0.236740 2.555690 -1.316108 14 1 0 -0.236739 -2.555691 -1.316107 15 16 0 -1.937215 0.000000 0.567477 16 1 0 -1.053195 1.060647 -1.888492 17 1 0 -1.053195 -1.060649 -1.888491 18 8 0 -3.134399 0.000000 -0.170130 19 8 0 -1.472447 0.000001 1.891967 --------------------------------------------------------------------- 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 C 1.344706 2.489693 3.782899 4.218890 3.674006 8 C 2.489693 1.344706 2.440251 3.674006 4.218890 9 H 3.499606 2.187647 1.090337 2.129743 3.441647 10 H 3.962658 3.470344 2.134038 1.089323 2.184330 11 H 3.470344 3.962658 3.393890 2.184330 1.089323 12 H 2.187647 3.499606 3.922899 3.441647 2.129743 13 H 2.136366 3.488838 4.663205 4.874143 4.037902 14 H 3.488838 2.136366 2.695624 4.037902 4.874143 15 S 3.088128 3.088129 4.121249 4.880503 4.880502 16 H 2.150486 2.789622 4.236981 4.931198 4.606926 17 H 2.789622 2.150486 3.455861 4.606926 4.931198 18 O 3.998669 3.998669 5.207976 6.100156 6.100155 19 O 3.539154 3.539155 4.141624 4.642311 4.642310 6 7 8 9 10 6 C 0.000000 7 C 2.440251 0.000000 8 C 3.782900 2.949644 0.000000 9 H 3.922899 4.661721 2.635373 0.000000 10 H 3.393890 5.305927 4.571764 2.492789 0.000000 11 H 2.134038 4.571764 5.305927 4.305648 2.458548 12 H 1.090337 2.635373 4.661721 5.012963 4.305648 13 H 2.695624 1.081054 4.030562 5.614502 5.932923 14 H 4.663205 4.030562 1.081054 2.428882 4.757415 15 S 4.121248 2.952404 2.952404 4.593014 5.809332 16 H 3.455861 1.081585 2.725233 4.944000 6.015391 17 H 4.236981 2.725233 1.081585 3.716068 5.565035 18 O 5.207975 3.463431 3.463431 5.585160 7.061228 19 O 4.141623 3.758238 3.758238 4.611569 5.424525 11 12 13 14 15 11 H 0.000000 12 H 2.492789 0.000000 13 H 4.757415 2.428882 0.000000 14 H 5.932923 5.614502 5.111380 0.000000 15 S 5.809331 4.593013 3.601535 3.601536 0.000000 16 H 5.565035 3.716068 1.797046 3.751283 2.817490 17 H 6.015391 4.944000 3.751283 1.797046 2.817490 18 O 7.061227 5.585159 4.030042 4.030043 1.406169 19 O 5.424524 4.611567 4.283720 4.283722 1.403668 16 17 18 19 16 H 0.000000 17 H 2.121296 0.000000 18 O 2.899854 2.899853 0.000000 19 O 3.948749 3.948749 2.648458 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6996554 0.6389137 0.6249035 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5849536676 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.965608181434E-02 A.U. after 11 cycles NFock= 10 Conv=0.62D-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 0.000483069 0.000006395 -0.000700189 2 6 0.000483064 -0.000006397 -0.000700180 3 6 0.000225021 0.000009046 -0.000249748 4 6 -0.000141507 -0.000011830 0.000340963 5 6 -0.000141513 0.000011830 0.000340974 6 6 0.000225026 -0.000009046 -0.000249760 7 6 0.000702030 -0.000053793 -0.001115039 8 6 0.000702033 0.000053791 -0.001115044 9 1 0.000023003 0.000001285 -0.000030714 10 1 -0.000040150 0.000002373 0.000062565 11 1 -0.000040152 -0.000002373 0.000062569 12 1 0.000023003 -0.000001285 -0.000030714 13 1 0.000062077 -0.000007013 -0.000114924 14 1 0.000062074 0.000007013 -0.000114920 15 16 -0.001122704 0.000000008 0.001986638 16 1 0.000063135 -0.000014131 -0.000094684 17 1 0.000063139 0.000014131 -0.000094690 18 8 -0.000294286 -0.000000003 0.000565455 19 8 -0.001336365 -0.000000003 0.001251444 ------------------------------------------------------------------- Cartesian Forces: Max 0.001986638 RMS 0.000503749 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 = 0.003516571 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 = 5.61802 # 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 0.755254 0.744223 -0.767925 2 6 0 0.755254 -0.744223 -0.767925 3 6 0 1.879048 -1.416406 -0.093488 4 6 0 2.886190 -0.729040 0.478353 5 6 0 2.886189 0.729040 0.478353 6 6 0 1.879047 1.416405 -0.093489 7 6 0 -0.215942 1.474287 -1.343902 8 6 0 -0.215941 -1.474288 -1.343901 9 1 0 1.859026 -2.506540 -0.088445 10 1 0 3.722967 -1.229251 0.964366 11 1 0 3.722967 1.229252 0.964366 12 1 0 1.859025 2.506540 -0.088446 13 1 0 -0.228545 2.555114 -1.331198 14 1 0 -0.228545 -2.555115 -1.331196 15 16 0 -1.941909 0.000000 0.575784 16 1 0 -1.044858 1.058602 -1.900557 17 1 0 -1.044858 -1.058604 -1.900556 18 8 0 -3.136835 0.000000 -0.165420 19 8 0 -1.483819 0.000001 1.902637 --------------------------------------------------------------------- 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 C 1.344606 2.489329 3.782673 4.218824 3.674129 8 C 2.489329 1.344606 2.440464 3.674129 4.218824 9 H 3.499637 2.187639 1.090330 2.129749 3.441701 10 H 3.962670 3.470360 2.134039 1.089319 2.184333 11 H 3.470360 3.962670 3.393906 2.184333 1.089319 12 H 2.187639 3.499637 3.922999 3.441701 2.129749 13 H 2.136461 3.488662 4.663351 4.874599 4.038637 14 H 3.488662 2.136461 2.696391 4.038637 4.874599 15 S 3.103887 3.103887 4.129630 4.883803 4.883803 16 H 2.149905 2.788089 4.235609 4.930315 4.606621 17 H 2.788089 2.149905 3.455827 4.606621 4.930315 18 O 4.008146 4.008146 5.212529 6.101046 6.101046 19 O 3.563596 3.563596 4.159278 4.653715 4.653714 6 7 8 9 10 6 C 0.000000 7 C 2.440464 0.000000 8 C 3.782673 2.948574 0.000000 9 H 3.922999 4.661399 2.635754 0.000000 10 H 3.393906 5.305866 4.571995 2.492821 0.000000 11 H 2.134039 4.571995 5.305866 4.305674 2.458503 12 H 1.090330 2.635754 4.661399 5.013079 4.305674 13 H 2.696391 1.080976 4.029441 5.614510 5.933421 14 H 4.663351 4.029441 1.080976 2.429967 4.758358 15 S 4.129629 2.972823 2.972823 4.601201 5.809723 16 H 3.455827 1.081555 2.722590 4.942320 6.014500 17 H 4.235609 2.722590 1.081555 3.716558 5.564985 18 O 5.212528 3.477636 3.477637 5.589927 7.060053 19 O 4.159277 3.784315 3.784316 4.628365 5.431577 11 12 13 14 15 11 H 0.000000 12 H 2.492821 0.000000 13 H 4.758358 2.429967 0.000000 14 H 5.933421 5.614510 5.110229 0.000000 15 S 5.809722 4.601200 3.619503 3.619504 0.000000 16 H 5.564985 3.716558 1.797243 3.748265 2.838592 17 H 6.014500 4.942320 3.748265 1.797243 2.838592 18 O 7.060053 5.589926 4.042993 4.042994 1.406140 19 O 5.431576 4.628363 4.308364 4.308365 1.403704 16 17 18 19 16 H 0.000000 17 H 2.117206 0.000000 18 O 2.916797 2.916797 0.000000 19 O 3.972104 3.972104 2.647512 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6881987 0.6359112 0.6236535 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2780660141 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.988209429494E-02 A.U. after 11 cycles NFock= 10 Conv=0.83D-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 0.000451584 0.000005788 -0.000651673 2 6 0.000451592 -0.000005788 -0.000651690 3 6 0.000212030 0.000010224 -0.000235652 4 6 -0.000133634 -0.000011785 0.000307757 5 6 -0.000133624 0.000011786 0.000307739 6 6 0.000212021 -0.000010225 -0.000235635 7 6 0.000649989 -0.000044142 -0.001019564 8 6 0.000649985 0.000044142 -0.001019556 9 1 0.000021811 0.000001427 -0.000028946 10 1 -0.000038062 0.000002335 0.000056700 11 1 -0.000038059 -0.000002335 0.000056694 12 1 0.000021812 -0.000001427 -0.000028946 13 1 0.000057102 -0.000005670 -0.000103069 14 1 0.000057107 0.000005670 -0.000103076 15 16 -0.001025438 -0.000000016 0.001842716 16 1 0.000059240 -0.000011477 -0.000088786 17 1 0.000059233 0.000011477 -0.000088777 18 8 -0.000260677 0.000000007 0.000514872 19 8 -0.001274012 0.000000010 0.001168892 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842716 RMS 0.000467246 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 = 0.003770460 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.86232 # 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 0.760674 0.744229 -0.775840 2 6 0 0.760675 -0.744229 -0.775840 3 6 0 1.881465 -1.416445 -0.096431 4 6 0 2.884744 -0.729055 0.482114 5 6 0 2.884744 0.729056 0.482114 6 6 0 1.881464 1.416445 -0.096431 7 6 0 -0.208104 1.473821 -1.356257 8 6 0 -0.208104 -1.473822 -1.356256 9 1 0 1.862079 -2.506589 -0.092667 10 1 0 3.718629 -1.229231 0.973102 11 1 0 3.718628 1.229232 0.973101 12 1 0 1.862078 2.506589 -0.092668 13 1 0 -0.220391 2.554603 -1.345839 14 1 0 -0.220390 -2.554605 -1.345838 15 16 0 -1.946561 0.000000 0.584104 16 1 0 -1.036408 1.056783 -1.912757 17 1 0 -1.036408 -1.056785 -1.912755 18 8 0 -3.139154 0.000000 -0.160823 19 8 0 -1.495481 0.000001 1.913408 --------------------------------------------------------------------- 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 C 1.344515 2.489008 3.782472 4.218766 3.674234 8 C 2.489008 1.344515 2.440646 3.674234 4.218766 9 H 3.499662 2.187631 1.090323 2.129752 3.441746 10 H 3.962680 3.470377 2.134038 1.089315 2.184335 11 H 3.470377 3.962680 3.393917 2.184335 1.089315 12 H 2.187631 3.499662 3.923084 3.441746 2.129752 13 H 2.136550 3.488508 4.663480 4.875007 4.039295 14 H 3.488508 2.136550 2.697076 4.039294 4.875007 15 S 3.119687 3.119687 4.138022 4.887068 4.887068 16 H 2.149366 2.786706 4.234369 4.929509 4.606326 17 H 2.786706 2.149366 3.455774 4.606326 4.929509 18 O 4.017559 4.017560 5.216999 6.101823 6.101822 19 O 3.588338 3.588339 4.177264 4.665459 4.665458 6 7 8 9 10 6 C 0.000000 7 C 2.440646 0.000000 8 C 3.782472 2.947643 0.000000 9 H 3.923084 4.661114 2.636081 0.000000 10 H 3.393917 5.305811 4.572195 2.492847 0.000000 11 H 2.134038 4.572195 5.305811 4.305694 2.458463 12 H 1.090323 2.636081 4.661114 5.013179 4.305694 13 H 2.697077 1.080903 4.028457 5.614516 5.933866 14 H 4.663480 4.028457 1.080903 2.430930 4.759198 15 S 4.138021 2.993222 2.993223 4.609419 5.810052 16 H 3.455774 1.081526 2.720247 4.940807 6.013686 17 H 4.234369 2.720247 1.081526 3.716972 5.564915 18 O 5.216998 3.491742 3.491742 5.594637 7.058752 19 O 4.177263 3.810537 3.810538 4.645487 5.438946 11 12 13 14 15 11 H 0.000000 12 H 2.492847 0.000000 13 H 4.759198 2.430930 0.000000 14 H 5.933866 5.614516 5.109208 0.000000 15 S 5.810052 4.609418 3.637354 3.637354 0.000000 16 H 5.564915 3.716972 1.797427 3.745585 2.859980 17 H 6.013686 4.940807 3.745585 1.797427 2.859979 18 O 7.058751 5.594636 4.055791 4.055792 1.406127 19 O 5.438945 4.645485 4.332960 4.332961 1.403753 16 17 18 19 16 H 0.000000 17 H 2.113569 0.000000 18 O 2.933872 2.933871 0.000000 19 O 3.995882 3.995882 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): 1.6768713 0.6329154 0.6223822 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9719497296 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100918079649E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-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 0.000421755 0.000005404 -0.000605338 2 6 0.000421751 -0.000005406 -0.000605327 3 6 0.000198776 0.000010958 -0.000220367 4 6 -0.000124091 -0.000011516 0.000275599 5 6 -0.000124097 0.000011515 0.000275612 6 6 0.000198778 -0.000010957 -0.000220376 7 6 0.000604695 -0.000036354 -0.000936480 8 6 0.000604698 0.000036352 -0.000936487 9 1 0.000020447 0.000001502 -0.000026870 10 1 -0.000035716 0.000002272 0.000051068 11 1 -0.000035717 -0.000002272 0.000051072 12 1 0.000020446 -0.000001502 -0.000026869 13 1 0.000052884 -0.000004608 -0.000093113 14 1 0.000052879 0.000004609 -0.000093108 15 16 -0.000948158 -0.000000001 0.001719918 16 1 0.000055866 -0.000009324 -0.000083509 17 1 0.000055872 0.000009325 -0.000083516 18 8 -0.000228825 0.000000002 0.000464911 19 8 -0.001212242 0.000000001 0.001093180 ------------------------------------------------------------------- Cartesian Forces: Max 0.001719918 RMS 0.000434874 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 = 0.003991908 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.10662 # 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 0.766112 0.744233 -0.783741 2 6 0 0.766113 -0.744234 -0.783740 3 6 0 1.883889 -1.416477 -0.099385 4 6 0 2.883325 -0.729069 0.485735 5 6 0 2.883324 0.729069 0.485735 6 6 0 1.883888 1.416477 -0.099386 7 6 0 -0.200253 1.473417 -1.368487 8 6 0 -0.200253 -1.473418 -1.368487 9 1 0 1.865136 -2.506630 -0.096860 10 1 0 3.714327 -1.229213 0.981608 11 1 0 3.714326 1.229214 0.981608 12 1 0 1.865135 2.506630 -0.096861 13 1 0 -0.212251 2.554152 -1.360106 14 1 0 -0.212250 -2.554154 -1.360104 15 16 0 -1.951211 0.000000 0.592465 16 1 0 -1.027831 1.055165 -1.925103 17 1 0 -1.027831 -1.055167 -1.925102 18 8 0 -3.141341 0.000000 -0.156381 19 8 0 -1.507397 0.000001 1.924269 --------------------------------------------------------------------- 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 C 1.344433 2.488727 3.782295 4.218712 3.674322 8 C 2.488727 1.344433 2.440800 3.674322 4.218712 9 H 3.499682 2.187624 1.090317 2.129753 3.441784 10 H 3.962690 3.470393 2.134038 1.089311 2.184336 11 H 3.470393 3.962690 3.393925 2.184337 1.089311 12 H 2.187624 3.499682 3.923153 3.441784 2.129753 13 H 2.136633 3.488372 4.663595 4.875373 4.039881 14 H 3.488372 2.136633 2.697688 4.039881 4.875373 15 S 3.135549 3.135550 4.146451 4.890365 4.890364 16 H 2.148865 2.785458 4.233246 4.928769 4.606041 17 H 2.785458 2.148865 3.455705 4.606041 4.928769 18 O 4.026867 4.026867 5.221359 6.102496 6.102495 19 O 3.613315 3.613315 4.195523 4.677538 4.677538 6 7 8 9 10 6 C 0.000000 7 C 2.440800 0.000000 8 C 3.782295 2.946834 0.000000 9 H 3.923153 4.660863 2.636360 0.000000 10 H 3.393925 5.305760 4.572364 2.492869 0.000000 11 H 2.134038 4.572364 5.305760 4.305709 2.458427 12 H 1.090317 2.636360 4.660863 5.013261 4.305709 13 H 2.697688 1.080835 4.027597 5.614521 5.934264 14 H 4.663595 4.027597 1.080835 2.431785 4.759947 15 S 4.146450 3.013660 3.013660 4.617670 5.810397 16 H 3.455705 1.081499 2.718168 4.939445 6.012937 17 H 4.233246 2.718168 1.081499 3.717321 5.564828 18 O 5.221359 3.505732 3.505733 5.599246 7.057349 19 O 4.195521 3.836903 3.836904 4.662848 5.446649 11 12 13 14 15 11 H 0.000000 12 H 2.492869 0.000000 13 H 4.759947 2.431785 0.000000 14 H 5.934264 5.614521 5.108306 0.000000 15 S 5.810397 4.617669 3.655162 3.655162 0.000000 16 H 5.564828 3.717321 1.797597 3.743204 2.881692 17 H 6.012937 4.939445 3.743204 1.797597 2.881692 18 O 7.057348 5.599245 4.068441 4.068442 1.406123 19 O 5.446648 4.662846 4.357547 4.357548 1.403807 16 17 18 19 16 H 0.000000 17 H 2.110332 0.000000 18 O 2.951046 2.951046 0.000000 19 O 4.020077 4.020077 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): 1.6656782 0.6299234 0.6210868 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6666383683 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102869222401E-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=1.21D-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 0.000393908 0.000005193 -0.000561847 2 6 0.000393916 -0.000005192 -0.000561866 3 6 0.000185800 0.000011327 -0.000205064 4 6 -0.000113653 -0.000011068 0.000245368 5 6 -0.000113645 0.000011068 0.000245353 6 6 0.000185792 -0.000011329 -0.000205048 7 6 0.000565134 -0.000030145 -0.000863954 8 6 0.000565132 0.000030145 -0.000863948 9 1 0.000019013 0.000001517 -0.000024684 10 1 -0.000033240 0.000002188 0.000045803 11 1 -0.000033238 -0.000002188 0.000045798 12 1 0.000019012 -0.000001517 -0.000024683 13 1 0.000049252 -0.000003771 -0.000084662 14 1 0.000049259 0.000003770 -0.000084670 15 16 -0.000886076 -0.000000016 0.001613998 16 1 0.000052952 -0.000007583 -0.000078784 17 1 0.000052945 0.000007582 -0.000078775 18 8 -0.000199247 0.000000006 0.000417351 19 8 -0.001153015 0.000000012 0.001024315 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613998 RMS 0.000406167 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 = 0.004165400 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.35093 # 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 0.771557 0.744236 -0.791601 2 6 0 0.771558 -0.744236 -0.791600 3 6 0 1.886311 -1.416503 -0.102330 4 6 0 2.881952 -0.729081 0.489192 5 6 0 2.881951 0.729082 0.489192 6 6 0 1.886311 1.416503 -0.102330 7 6 0 -0.192377 1.473067 -1.380610 8 6 0 -0.192377 -1.473068 -1.380609 9 1 0 1.868173 -2.506664 -0.100977 10 1 0 3.710099 -1.229197 0.989837 11 1 0 3.710099 1.229198 0.989837 12 1 0 1.868172 2.506663 -0.100977 13 1 0 -0.204106 2.553755 -1.374054 14 1 0 -0.204105 -2.553756 -1.374053 15 16 0 -1.955888 0.000000 0.600886 16 1 0 -1.019117 1.053724 -1.937602 17 1 0 -1.019117 -1.053726 -1.937600 18 8 0 -3.143387 0.000000 -0.152125 19 8 0 -1.519538 0.000001 1.935211 --------------------------------------------------------------------- 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 C 1.344358 2.488481 3.782137 4.218663 3.674394 8 C 2.488481 1.344358 2.440931 3.674394 4.218663 9 H 3.499696 2.187619 1.090312 2.129753 3.441815 10 H 3.962699 3.470408 2.134037 1.089307 2.184337 11 H 3.470408 3.962699 3.393930 2.184337 1.089307 12 H 2.187619 3.499696 3.923209 3.441815 2.129753 13 H 2.136710 3.488254 4.663698 4.875700 4.040405 14 H 3.488254 2.136710 2.698234 4.040405 4.875700 15 S 3.151486 3.151486 4.154936 4.893744 4.893744 16 H 2.148398 2.784330 4.232228 4.928088 4.605763 17 H 2.784330 2.148398 3.455624 4.605763 4.928088 18 O 4.036038 4.036038 5.225593 6.103077 6.103077 19 O 3.638476 3.638477 4.214009 4.689952 4.689951 6 7 8 9 10 6 C 0.000000 7 C 2.440931 0.000000 8 C 3.782137 2.946135 0.000000 9 H 3.923209 4.660642 2.636597 0.000000 10 H 3.393930 5.305711 4.572506 2.492888 0.000000 11 H 2.134037 4.572506 5.305711 4.305720 2.458394 12 H 1.090312 2.636597 4.660642 5.013327 4.305720 13 H 2.698234 1.080771 4.026845 5.614526 5.934619 14 H 4.663698 4.026845 1.080771 2.432546 4.760612 15 S 4.154935 3.034176 3.034176 4.625951 5.810819 16 H 3.455624 1.081474 2.716324 4.938217 6.012246 17 H 4.232228 2.716324 1.081474 3.717615 5.564725 18 O 5.225592 3.519596 3.519597 5.603723 7.055868 19 O 4.214008 3.863412 3.863413 4.680387 5.454702 11 12 13 14 15 11 H 0.000000 12 H 2.492888 0.000000 13 H 4.760613 2.432546 0.000000 14 H 5.934619 5.614526 5.107511 0.000000 15 S 5.810819 4.625950 3.672981 3.672982 0.000000 16 H 5.564725 3.717615 1.797754 3.741088 2.903755 17 H 6.012246 4.938217 3.741088 1.797754 2.903754 18 O 7.055867 5.603722 4.080949 4.080950 1.406121 19 O 5.454701 4.680384 4.382152 4.382153 1.403861 16 17 18 19 16 H 0.000000 17 H 2.107450 0.000000 18 O 2.968296 2.968296 0.000000 19 O 4.044680 4.044680 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): 1.6546255 0.6269329 0.6197651 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3621726821 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104690017588E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-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 0.000368344 0.000005076 -0.000521861 2 6 0.000368338 -0.000005078 -0.000521845 3 6 0.000173392 0.000011413 -0.000190285 4 6 -0.000102839 -0.000010480 0.000217431 5 6 -0.000102849 0.000010479 0.000217450 6 6 0.000173395 -0.000011412 -0.000190296 7 6 0.000530403 -0.000025219 -0.000800345 8 6 0.000530409 0.000025217 -0.000800355 9 1 0.000017594 0.000001488 -0.000022538 10 1 -0.000030754 0.000002091 0.000040988 11 1 -0.000030757 -0.000002091 0.000040993 12 1 0.000017593 -0.000001488 -0.000022538 13 1 0.000046126 -0.000003106 -0.000077467 14 1 0.000046119 0.000003107 -0.000077460 15 16 -0.000835447 -0.000000002 0.001521686 16 1 0.000050412 -0.000006169 -0.000074509 17 1 0.000050419 0.000006170 -0.000074519 18 8 -0.000172220 0.000000003 0.000373442 19 8 -0.001097678 0.000000002 0.000962029 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521686 RMS 0.000380727 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 = 0.004295138 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.59523 # 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 0.777002 0.744237 -0.799403 2 6 0 0.777002 -0.744237 -0.799402 3 6 0 1.888727 -1.416524 -0.105250 4 6 0 2.880642 -0.729092 0.492470 5 6 0 2.880641 0.729092 0.492470 6 6 0 1.888726 1.416524 -0.105251 7 6 0 -0.184473 1.472765 -1.392636 8 6 0 -0.184472 -1.472766 -1.392635 9 1 0 1.871171 -2.506689 -0.104985 10 1 0 3.705975 -1.229182 0.997758 11 1 0 3.705974 1.229183 0.997758 12 1 0 1.871170 2.506689 -0.104985 13 1 0 -0.195945 2.553405 -1.387724 14 1 0 -0.195945 -2.553407 -1.387723 15 16 0 -1.960613 0.000000 0.609376 16 1 0 -1.010260 1.052440 -1.950253 17 1 0 -1.010260 -1.052442 -1.950252 18 8 0 -3.145285 0.000000 -0.148072 19 8 0 -1.531887 0.000001 1.946225 --------------------------------------------------------------------- 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 C 1.344289 2.488265 3.781998 4.218617 3.674452 8 C 2.488265 1.344289 2.441040 3.674452 4.218617 9 H 3.499706 2.187614 1.090307 2.129750 3.441840 10 H 3.962707 3.470423 2.134037 1.089302 2.184337 11 H 3.470423 3.962707 3.393932 2.184337 1.089302 12 H 2.187614 3.499706 3.923252 3.441840 2.129750 13 H 2.136783 3.488151 4.663790 4.875993 4.040871 14 H 3.488151 2.136783 2.698721 4.040871 4.875993 15 S 3.167504 3.167505 4.163490 4.897243 4.897243 16 H 2.147965 2.783310 4.231305 4.927461 4.605493 17 H 2.783310 2.147964 3.455533 4.605493 4.927461 18 O 4.045053 4.045053 5.229689 6.103578 6.103577 19 O 3.663785 3.663786 4.232693 4.702700 4.702699 6 7 8 9 10 6 C 0.000000 7 C 2.441040 0.000000 8 C 3.781998 2.945532 0.000000 9 H 3.923252 4.660448 2.636799 0.000000 10 H 3.393932 5.305665 4.572624 2.492904 0.000000 11 H 2.134037 4.572624 5.305665 4.305726 2.458364 12 H 1.090307 2.636799 4.660448 5.013378 4.305726 13 H 2.698721 1.080712 4.026191 5.614530 5.934936 14 H 4.663790 4.026191 1.080712 2.433222 4.761204 15 S 4.163490 3.054794 3.054794 4.634261 5.811364 16 H 3.455533 1.081450 2.714688 4.937111 6.011608 17 H 4.231305 2.714688 1.081450 3.717861 5.564608 18 O 5.229688 3.533325 3.533326 5.608046 7.054330 19 O 4.232692 3.890058 3.890059 4.698059 5.463119 11 12 13 14 15 11 H 0.000000 12 H 2.492904 0.000000 13 H 4.761204 2.433222 0.000000 14 H 5.934936 5.614530 5.106812 0.000000 15 S 5.811363 4.634260 3.690846 3.690846 0.000000 16 H 5.564608 3.717861 1.797900 3.739208 2.926175 17 H 6.011608 4.937111 3.739208 1.797900 2.926175 18 O 7.054329 5.608045 4.093314 4.093315 1.406120 19 O 5.463118 4.698057 4.406793 4.406795 1.403913 16 17 18 19 16 H 0.000000 17 H 2.104882 0.000000 18 O 2.985601 2.985602 0.000000 19 O 4.069675 4.069676 2.643696 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6437203 0.6239425 0.6184148 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0586093275 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106394843204E-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 0.000345089 0.000005052 -0.000485483 2 6 0.000345098 -0.000005050 -0.000485502 3 6 0.000161961 0.000011294 -0.000176719 4 6 -0.000092242 -0.000009826 0.000192234 5 6 -0.000092235 0.000009827 0.000192220 6 6 0.000161953 -0.000011295 -0.000176702 7 6 0.000499848 -0.000021331 -0.000744437 8 6 0.000499844 0.000021332 -0.000744429 9 1 0.000016241 0.000001432 -0.000020516 10 1 -0.000028342 0.000001985 0.000036661 11 1 -0.000028340 -0.000001985 0.000036655 12 1 0.000016241 -0.000001432 -0.000020516 13 1 0.000043377 -0.000002581 -0.000071258 14 1 0.000043384 0.000002580 -0.000071266 15 16 -0.000793250 -0.000000017 0.001440337 16 1 0.000048196 -0.000005026 -0.000070628 17 1 0.000048189 0.000005025 -0.000070618 18 8 -0.000147932 0.000000004 0.000333981 19 8 -0.001047082 0.000000014 0.000905988 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440337 RMS 0.000358202 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 = 0.004380696 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.83953 # 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 0.782441 0.744237 -0.807135 2 6 0 0.782442 -0.744237 -0.807134 3 6 0 1.891133 -1.416539 -0.108139 4 6 0 2.879407 -0.729101 0.495562 5 6 0 2.879406 0.729102 0.495562 6 6 0 1.891132 1.416539 -0.108138 7 6 0 -0.176537 1.472505 -1.404571 8 6 0 -0.176537 -1.472507 -1.404570 9 1 0 1.874121 -2.506708 -0.108869 10 1 0 3.701972 -1.229168 1.005354 11 1 0 3.701971 1.229169 1.005354 12 1 0 1.874120 2.506708 -0.108869 13 1 0 -0.187763 2.553098 -1.401146 14 1 0 -0.187762 -2.553099 -1.401145 15 16 0 -1.965398 0.000000 0.617940 16 1 0 -1.001263 1.051296 -1.963047 17 1 0 -1.001263 -1.051298 -1.963046 18 8 0 -3.147036 0.000000 -0.144226 19 8 0 -1.544431 0.000002 1.957301 --------------------------------------------------------------------- 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 C 1.344226 2.488075 3.781875 4.218574 3.674499 8 C 2.488075 1.344226 2.441132 3.674499 4.218574 9 H 3.499712 2.187611 1.090302 2.129747 3.441860 10 H 3.962714 3.470437 2.134036 1.089297 2.184336 11 H 3.470437 3.962714 3.393932 2.184336 1.089297 12 H 2.187611 3.499712 3.923284 3.441860 2.129747 13 H 2.136850 3.488061 4.663872 4.876255 4.041286 14 H 3.488061 2.136850 2.699155 4.041286 4.876255 15 S 3.183606 3.183606 4.172122 4.900888 4.900887 16 H 2.147561 2.782387 4.230467 4.926882 4.605232 17 H 2.782387 2.147561 3.455436 4.605232 4.926882 18 O 4.053902 4.053903 5.233644 6.104009 6.104009 19 O 3.689217 3.689218 4.251556 4.715783 4.715783 6 7 8 9 10 6 C 0.000000 7 C 2.441132 0.000000 8 C 3.781875 2.945012 0.000000 9 H 3.923284 4.660277 2.636970 0.000000 10 H 3.393932 5.305620 4.572721 2.492918 0.000000 11 H 2.134036 4.572721 5.305620 4.305729 2.458337 12 H 1.090302 2.636970 4.660277 5.013416 4.305729 13 H 2.699155 1.080657 4.025622 5.614533 5.935218 14 H 4.663872 4.025622 1.080657 2.433822 4.761729 15 S 4.172122 3.075523 3.075524 4.642601 5.812059 16 H 3.455436 1.081428 2.713236 4.936112 6.011018 17 H 4.230467 2.713236 1.081428 3.718067 5.564482 18 O 5.233643 3.546915 3.546915 5.612206 7.052751 19 O 4.251554 3.916833 3.916834 4.715840 5.471910 11 12 13 14 15 11 H 0.000000 12 H 2.492918 0.000000 13 H 4.761729 2.433822 0.000000 14 H 5.935218 5.614533 5.106198 0.000000 15 S 5.812058 4.642600 3.708774 3.708774 0.000000 16 H 5.564482 3.718068 1.798034 3.737537 2.948944 17 H 6.011018 4.936112 3.737537 1.798034 2.948943 18 O 7.052750 5.612204 4.105539 4.105541 1.406116 19 O 5.471909 4.715838 4.431480 4.431482 1.403959 16 17 18 19 16 H 0.000000 17 H 2.102594 0.000000 18 O 3.002944 3.002944 0.000000 19 O 4.095043 4.095043 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): 1.6329704 0.6209512 0.6170346 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7560253260 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.107996811748E-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=1.48D-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= 54 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 0.000324230 0.000005055 -0.000452886 2 6 0.000324216 -0.000005057 -0.000452860 3 6 0.000151568 0.000011035 -0.000164430 4 6 -0.000082138 -0.000009143 0.000169731 5 6 -0.000082151 0.000009142 0.000169755 6 6 0.000151578 -0.000011035 -0.000164455 7 6 0.000472816 -0.000018267 -0.000695108 8 6 0.000472825 0.000018265 -0.000695124 9 1 0.000015002 0.000001358 -0.000018696 10 1 -0.000026065 0.000001879 0.000032819 11 1 -0.000026069 -0.000001879 0.000032827 12 1 0.000015001 -0.000001358 -0.000018696 13 1 0.000040979 -0.000002157 -0.000065899 14 1 0.000040969 0.000002157 -0.000065886 15 16 -0.000757364 0.000000011 0.001368139 16 1 0.000046234 -0.000004093 -0.000067055 17 1 0.000046246 0.000004094 -0.000067073 18 8 -0.000126364 0.000000002 0.000299247 19 8 -0.001001515 -0.000000010 0.000855649 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368139 RMS 0.000338270 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 = 0.004437576 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.08384 # 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 0.787873 0.744235 -0.814791 2 6 0 0.787874 -0.744236 -0.814790 3 6 0 1.893530 -1.416550 -0.110991 4 6 0 2.878254 -0.729109 0.498465 5 6 0 2.878254 0.729110 0.498465 6 6 0 1.893530 1.416550 -0.110991 7 6 0 -0.168571 1.472282 -1.416415 8 6 0 -0.168570 -1.472283 -1.416415 9 1 0 1.877019 -2.506721 -0.112624 10 1 0 3.698104 -1.229155 1.012623 11 1 0 3.698103 1.229156 1.012624 12 1 0 1.877018 2.506721 -0.112625 13 1 0 -0.179558 2.552829 -1.414338 14 1 0 -0.179558 -2.552830 -1.414337 15 16 0 -1.970247 0.000000 0.626574 16 1 0 -0.992130 1.050276 -1.975970 17 1 0 -0.992130 -1.050278 -1.975970 18 8 0 -3.148642 0.000000 -0.140583 19 8 0 -1.557164 0.000001 1.968431 --------------------------------------------------------------------- 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 C 1.344169 2.487909 3.781765 4.218534 3.674535 8 C 2.487909 1.344169 2.441208 3.674535 4.218534 9 H 3.499713 2.187609 1.090297 2.129743 3.441875 10 H 3.962720 3.470450 2.134036 1.089292 2.184334 11 H 3.470450 3.962720 3.393929 2.184334 1.089292 12 H 2.187609 3.499713 3.923307 3.441875 2.129743 13 H 2.136912 3.487982 4.663945 4.876489 4.041655 14 H 3.487982 2.136912 2.699543 4.041655 4.876489 15 S 3.199789 3.199789 4.180836 4.904689 4.904689 16 H 2.147187 2.781551 4.229707 4.926349 4.604981 17 H 2.781551 2.147187 3.455335 4.604981 4.926349 18 O 4.062585 4.062586 5.237461 6.104381 6.104380 19 O 3.714756 3.714756 4.270586 4.729201 4.729200 6 7 8 9 10 6 C 0.000000 7 C 2.441208 0.000000 8 C 3.781765 2.944565 0.000000 9 H 3.923307 4.660126 2.637114 0.000000 10 H 3.393929 5.305578 4.572801 2.492931 0.000000 11 H 2.134036 4.572801 5.305578 4.305729 2.458311 12 H 1.090297 2.637114 4.660126 5.013443 4.305729 13 H 2.699543 1.080604 4.025127 5.614536 5.935470 14 H 4.663945 4.025127 1.080604 2.434356 4.762196 15 S 4.180836 3.096362 3.096363 4.650970 5.812921 16 H 3.455335 1.081407 2.711948 4.935211 6.010474 17 H 4.229707 2.711948 1.081407 3.718239 5.564349 18 O 5.237460 3.560364 3.560364 5.616201 7.051144 19 O 4.270585 3.943728 3.943729 4.733716 5.481080 11 12 13 14 15 11 H 0.000000 12 H 2.492931 0.000000 13 H 4.762196 2.434356 0.000000 14 H 5.935470 5.614536 5.105658 0.000000 15 S 5.812921 4.650970 3.726771 3.726772 0.000000 16 H 5.564349 3.718239 1.798157 3.736051 2.972041 17 H 6.010474 4.935211 3.736051 1.798157 2.972042 18 O 7.051144 5.616200 4.117626 4.117627 1.406110 19 O 5.481079 4.733714 4.456215 4.456217 1.404001 16 17 18 19 16 H 0.000000 17 H 2.100554 0.000000 18 O 3.020310 3.020311 0.000000 19 O 4.120758 4.120759 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): 1.6223834 0.6179588 0.6156231 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4545122358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109507751775E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-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= 54 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 0.000305633 0.000005096 -0.000423834 2 6 0.000305641 -0.000005095 -0.000423851 3 6 0.000142322 0.000010701 -0.000153629 4 6 -0.000072815 -0.000008471 0.000149972 5 6 -0.000072807 0.000008472 0.000149955 6 6 0.000142321 -0.000010703 -0.000153619 7 6 0.000448845 -0.000015851 -0.000651521 8 6 0.000448841 0.000015854 -0.000651514 9 1 0.000013894 0.000001279 -0.000017091 10 1 -0.000023973 0.000001771 0.000029461 11 1 -0.000023971 -0.000001771 0.000029455 12 1 0.000013895 -0.000001279 -0.000017091 13 1 0.000038838 -0.000001818 -0.000061213 14 1 0.000038845 0.000001817 -0.000061222 15 16 -0.000726206 -0.000000005 0.001303634 16 1 0.000044516 -0.000003337 -0.000063792 17 1 0.000044509 0.000003336 -0.000063781 18 8 -0.000107415 0.000000002 0.000269194 19 8 -0.000960912 0.000000004 0.000810488 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303634 RMS 0.000320630 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 = 0.004476441 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.32814 # 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 0.793298 0.744232 -0.822369 2 6 0 0.793298 -0.744233 -0.822369 3 6 0 1.895920 -1.416557 -0.113810 4 6 0 2.877186 -0.729117 0.501184 5 6 0 2.877186 0.729117 0.501184 6 6 0 1.895919 1.416557 -0.113810 7 6 0 -0.160577 1.472090 -1.428170 8 6 0 -0.160576 -1.472091 -1.428169 9 1 0 1.879867 -2.506730 -0.116255 10 1 0 3.694373 -1.229143 1.019572 11 1 0 3.694373 1.229144 1.019572 12 1 0 1.879866 2.506729 -0.116255 13 1 0 -0.171334 2.552592 -1.427315 14 1 0 -0.171333 -2.552593 -1.427314 15 16 0 -1.975161 0.000000 0.635275 16 1 0 -0.982870 1.049367 -1.989006 17 1 0 -0.982870 -1.049368 -1.989005 18 8 0 -3.150111 0.000000 -0.137132 19 8 0 -1.570082 0.000001 1.979608 --------------------------------------------------------------------- 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 C 1.344116 2.487762 3.781667 4.218498 3.674564 8 C 2.487762 1.344116 2.441271 3.674564 4.218498 9 H 3.499712 2.187607 1.090293 2.129738 3.441886 10 H 3.962726 3.470464 2.134037 1.089287 2.184332 11 H 3.470464 3.962726 3.393924 2.184332 1.089287 12 H 2.187607 3.499712 3.923321 3.441886 2.129738 13 H 2.136969 3.487912 4.664009 4.876699 4.041985 14 H 3.487912 2.136969 2.699890 4.041985 4.876699 15 S 3.216049 3.216049 4.189634 4.908652 4.908652 16 H 2.146840 2.780794 4.229016 4.925859 4.604741 17 H 2.780794 2.146840 3.455231 4.604741 4.925859 18 O 4.071106 4.071107 5.241146 6.104701 6.104701 19 O 3.740390 3.740391 4.289780 4.742947 4.742946 6 7 8 9 10 6 C 0.000000 7 C 2.441271 0.000000 8 C 3.781667 2.944181 0.000000 9 H 3.923321 4.659993 2.637235 0.000000 10 H 3.393924 5.305539 4.572866 2.492942 0.000000 11 H 2.134037 4.572866 5.305539 4.305727 2.458287 12 H 1.090293 2.637235 4.659993 5.013459 4.305727 13 H 2.699890 1.080556 4.024698 5.614538 5.935694 14 H 4.664009 4.024698 1.080556 2.434831 4.762610 15 S 4.189633 3.117302 3.117302 4.659370 5.813957 16 H 3.455231 1.081387 2.710803 4.934398 6.009971 17 H 4.229016 2.710803 1.081387 3.718381 5.564213 18 O 5.241145 3.573674 3.573675 5.620037 7.049520 19 O 4.289778 3.970731 3.970732 4.751683 5.490624 11 12 13 14 15 11 H 0.000000 12 H 2.492942 0.000000 13 H 4.762610 2.434831 0.000000 14 H 5.935694 5.614538 5.105185 0.000000 15 S 5.813957 4.659370 3.744835 3.744836 0.000000 16 H 5.564213 3.718382 1.798270 3.734729 2.995440 17 H 6.009971 4.934398 3.734729 1.798270 2.995439 18 O 7.049519 5.620035 4.129577 4.129579 1.406101 19 O 5.490623 4.751681 4.480997 4.480999 1.404037 16 17 18 19 16 H 0.000000 17 H 2.098735 0.000000 18 O 3.037686 3.037687 0.000000 19 O 4.146792 4.146792 2.641416 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6119665 0.6149655 0.6141796 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1541724753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110938191956E-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=2.54D-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= 54 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 0.000289142 0.000005132 -0.000398126 2 6 0.000289130 -0.000005134 -0.000398105 3 6 0.000134241 0.000010325 -0.000144243 4 6 -0.000064392 -0.000007865 0.000132715 5 6 -0.000064399 0.000007864 0.000132728 6 6 0.000134248 -0.000010324 -0.000144259 7 6 0.000427516 -0.000013963 -0.000612902 8 6 0.000427522 0.000013961 -0.000612913 9 1 0.000012917 0.000001202 -0.000015695 10 1 -0.000022080 0.000001673 0.000026523 11 1 -0.000022083 -0.000001673 0.000026529 12 1 0.000012917 -0.000001201 -0.000015696 13 1 0.000036939 -0.000001543 -0.000057118 14 1 0.000036932 0.000001544 -0.000057110 15 16 -0.000698641 0.000000015 0.001245705 16 1 0.000042958 -0.000002719 -0.000060743 17 1 0.000042967 0.000002720 -0.000060755 18 8 -0.000090883 -0.000000001 0.000243538 19 8 -0.000924950 -0.000000013 0.000769928 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245705 RMS 0.000304998 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 = 0.004509139 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.57244 # 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 0.798715 0.744228 -0.829871 2 6 0 0.798715 -0.744229 -0.829871 3 6 0 1.898305 -1.416561 -0.116599 4 6 0 2.876203 -0.729123 0.503728 5 6 0 2.876203 0.729124 0.503728 6 6 0 1.898305 1.416561 -0.116599 7 6 0 -0.152559 1.471925 -1.439834 8 6 0 -0.152558 -1.471926 -1.439833 9 1 0 1.882669 -2.506733 -0.119772 10 1 0 3.690779 -1.229132 1.026214 11 1 0 3.690779 1.229133 1.026214 12 1 0 1.882668 2.506733 -0.119773 13 1 0 -0.163094 2.552383 -1.440087 14 1 0 -0.163094 -2.552385 -1.440086 15 16 0 -1.980137 0.000000 0.644033 16 1 0 -0.973495 1.048554 -2.002132 17 1 0 -0.973495 -1.048556 -2.002132 18 8 0 -3.151450 0.000000 -0.133858 19 8 0 -1.583182 0.000001 1.990822 --------------------------------------------------------------------- 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 C 1.344068 2.487632 3.781580 4.218465 3.674586 8 C 2.487632 1.344068 2.441322 3.674586 4.218465 9 H 3.499707 2.187606 1.090289 2.129733 3.441894 10 H 3.962732 3.470478 2.134037 1.089282 2.184329 11 H 3.470478 3.962732 3.393919 2.184329 1.089282 12 H 2.187606 3.499707 3.923327 3.441894 2.129733 13 H 2.137023 3.487850 4.664066 4.876887 4.042279 14 H 3.487850 2.137023 2.700199 4.042279 4.876888 15 S 3.232381 3.232381 4.198514 4.912774 4.912774 16 H 2.146518 2.780107 4.228388 4.925409 4.604514 17 H 2.780107 2.146518 3.455126 4.604514 4.925409 18 O 4.079475 4.079475 5.244709 6.104977 6.104976 19 O 3.766114 3.766115 4.309132 4.757015 4.757014 6 7 8 9 10 6 C 0.000000 7 C 2.441322 0.000000 8 C 3.781580 2.943851 0.000000 9 H 3.923327 4.659875 2.637336 0.000000 10 H 3.393919 5.305502 4.572919 2.492953 0.000000 11 H 2.134037 4.572919 5.305502 4.305722 2.458265 12 H 1.090289 2.637336 4.659875 5.013467 4.305722 13 H 2.700199 1.080510 4.024323 5.614539 5.935895 14 H 4.664066 4.024323 1.080510 2.435253 4.762979 15 S 4.198514 3.138329 3.138329 4.667803 5.815163 16 H 3.455126 1.081369 2.709786 4.933662 6.009509 17 H 4.228388 2.709786 1.081369 3.718499 5.564076 18 O 5.244708 3.586849 3.586849 5.623724 7.047882 19 O 4.309132 3.997830 3.997830 4.769743 5.500537 11 12 13 14 15 11 H 0.000000 12 H 2.492953 0.000000 13 H 4.762979 2.435253 0.000000 14 H 5.935895 5.614539 5.104768 0.000000 15 S 5.815162 4.667802 3.762959 3.762960 0.000000 16 H 5.564076 3.718499 1.798374 3.733551 3.019103 17 H 6.009509 4.933662 3.733551 1.798374 3.019104 18 O 7.047881 5.623723 4.141396 4.141397 1.406090 19 O 5.500536 4.769742 4.505823 4.505824 1.404070 16 17 18 19 16 H 0.000000 17 H 2.097110 0.000000 18 O 3.055061 3.055062 0.000000 19 O 4.173112 4.173113 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): 1.6017256 0.6127041 0.6119719 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8551150076 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112297373670E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-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= 54 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 0.000274576 0.000005167 -0.000375412 2 6 0.000274594 -0.000005166 -0.000375445 3 6 0.000127175 0.000009940 -0.000136151 4 6 -0.000056903 -0.000007291 0.000117765 5 6 -0.000056891 0.000007291 0.000117743 6 6 0.000127166 -0.000009941 -0.000136127 7 6 0.000408424 -0.000012468 -0.000578568 8 6 0.000408416 0.000012469 -0.000578553 9 1 0.000012075 0.000001131 -0.000014507 10 1 -0.000020399 0.000001579 0.000023997 11 1 -0.000020394 -0.000001579 0.000023989 12 1 0.000012074 -0.000001131 -0.000014504 13 1 0.000035229 -0.000001323 -0.000053513 14 1 0.000035239 0.000001322 -0.000053526 15 16 -0.000673924 -0.000000017 0.001193493 16 1 0.000041572 -0.000002222 -0.000057943 17 1 0.000041560 0.000002220 -0.000057925 18 8 -0.000076505 0.000000002 0.000221782 19 8 -0.000893083 0.000000016 0.000733404 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193493 RMS 0.000291104 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 = 0.004542259 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.81674 # 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 0.804127 0.744223 -0.837301 2 6 0 0.804128 -0.744224 -0.837301 3 6 0 1.900689 -1.416562 -0.119363 4 6 0 2.875303 -0.729129 0.506106 5 6 0 2.875302 0.729129 0.506106 6 6 0 1.900688 1.416562 -0.119363 7 6 0 -0.144520 1.471782 -1.451405 8 6 0 -0.144520 -1.471784 -1.451405 9 1 0 1.885433 -2.506734 -0.123190 10 1 0 3.687316 -1.229122 1.032570 11 1 0 3.687315 1.229123 1.032570 12 1 0 1.885431 2.506734 -0.123190 13 1 0 -0.154844 2.552199 -1.452664 14 1 0 -0.154843 -2.552201 -1.452663 15 16 0 -1.985170 0.000000 0.652843 16 1 0 -0.964015 1.047826 -2.015330 17 1 0 -0.964016 -1.047828 -2.015329 18 8 0 -3.152666 0.000000 -0.130743 19 8 0 -1.596460 0.000002 2.002065 --------------------------------------------------------------------- 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 C 1.344024 2.487517 3.781501 4.218435 3.674604 8 C 2.487517 1.344024 2.441365 3.674604 4.218435 9 H 3.499699 2.187605 1.090285 2.129727 3.441898 10 H 3.962737 3.470492 2.134039 1.089277 2.184326 11 H 3.470492 3.962737 3.393911 2.184326 1.089277 12 H 2.187605 3.499700 3.923328 3.441898 2.129727 13 H 2.137072 3.487794 4.664116 4.877057 4.042543 14 H 3.487794 2.137072 2.700477 4.042543 4.877057 15 S 3.248780 3.248781 4.207475 4.917047 4.917047 16 H 2.146219 2.779483 4.227817 4.924995 4.604299 17 H 2.779483 2.146219 3.455023 4.604299 4.924995 18 O 4.087701 4.087702 5.248159 6.105211 6.105211 19 O 3.791923 3.791924 4.328644 4.771392 4.771391 6 7 8 9 10 6 C 0.000000 7 C 2.441365 0.000000 8 C 3.781501 2.943566 0.000000 9 H 3.923328 4.659770 2.637420 0.000000 10 H 3.393911 5.305468 4.572962 2.492962 0.000000 11 H 2.134039 4.572962 5.305468 4.305716 2.458245 12 H 1.090285 2.637420 4.659770 5.013468 4.305716 13 H 2.700477 1.080467 4.023996 5.614538 5.936074 14 H 4.664116 4.023996 1.080467 2.435629 4.763308 15 S 4.207475 3.159430 3.159430 4.676270 5.816530 16 H 3.455023 1.081352 2.708878 4.932996 6.009083 17 H 4.227817 2.708878 1.081352 3.718595 5.563941 18 O 5.248158 3.599893 3.599894 5.627273 7.046232 19 O 4.328642 4.025012 4.025014 4.787902 5.510803 11 12 13 14 15 11 H 0.000000 12 H 2.492962 0.000000 13 H 4.763308 2.435629 0.000000 14 H 5.936074 5.614538 5.104400 0.000000 15 S 5.816530 4.676269 3.781134 3.781135 0.000000 16 H 5.563941 3.718595 1.798469 3.732499 3.042999 17 H 6.009083 4.932996 3.732499 1.798469 3.042999 18 O 7.046232 5.627272 4.153087 4.153088 1.406077 19 O 5.510802 4.787899 4.530687 4.530689 1.404100 16 17 18 19 16 H 0.000000 17 H 2.095655 0.000000 18 O 3.072426 3.072425 0.000000 19 O 4.199689 4.199689 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): 1.5916651 0.6111965 0.6089787 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5574484879 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113593287161E-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= 54 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 0.000261701 0.000005188 -0.000355389 2 6 0.000261681 -0.000005189 -0.000355355 3 6 0.000121046 0.000009569 -0.000129138 4 6 -0.000050326 -0.000006805 0.000104785 5 6 -0.000050338 0.000006803 0.000104811 6 6 0.000121053 -0.000009568 -0.000129163 7 6 0.000391257 -0.000011297 -0.000547907 8 6 0.000391269 0.000011294 -0.000547928 9 1 0.000011347 0.000001067 -0.000013495 10 1 -0.000018907 0.000001497 0.000021795 11 1 -0.000018909 -0.000001496 0.000021802 12 1 0.000011348 -0.000001067 -0.000013499 13 1 0.000033702 -0.000001144 -0.000050345 14 1 0.000033690 0.000001145 -0.000050331 15 16 -0.000651450 0.000000013 0.001146207 16 1 0.000040282 -0.000001816 -0.000055307 17 1 0.000040296 0.000001818 -0.000055327 18 8 -0.000063975 0.000000002 0.000203443 19 8 -0.000864766 -0.000000013 0.000700340 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146207 RMS 0.000278700 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 = 0.004590068 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.06105 # 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 0.809537 0.744217 -0.844663 2 6 0 0.809537 -0.744218 -0.844662 3 6 0 1.903074 -1.416561 -0.122108 4 6 0 2.874479 -0.729133 0.508330 5 6 0 2.874479 0.729134 0.508330 6 6 0 1.903074 1.416561 -0.122109 7 6 0 -0.136466 1.471659 -1.462884 8 6 0 -0.136465 -1.471660 -1.462884 9 1 0 1.888163 -2.506731 -0.126522 10 1 0 3.683975 -1.229113 1.038660 11 1 0 3.683974 1.229113 1.038659 12 1 0 1.888162 2.506731 -0.126523 13 1 0 -0.146587 2.552036 -1.465056 14 1 0 -0.146587 -2.552037 -1.465054 15 16 0 -1.990253 0.000000 0.661696 16 1 0 -0.954445 1.047173 -2.028578 17 1 0 -0.954444 -1.047175 -2.028578 18 8 0 -3.153767 0.000000 -0.127768 19 8 0 -1.609912 0.000001 2.013330 --------------------------------------------------------------------- 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 C 1.343983 2.487414 3.781430 4.218407 3.674618 8 C 2.487414 1.343983 2.441400 3.674618 4.218407 9 H 3.499689 2.187605 1.090281 2.129721 3.441900 10 H 3.962742 3.470507 2.134040 1.089271 2.184322 11 H 3.470507 3.962742 3.393904 2.184322 1.089271 12 H 2.187605 3.499689 3.923323 3.441900 2.129721 13 H 2.137117 3.487743 4.664159 4.877209 4.042779 14 H 3.487743 2.137117 2.700726 4.042779 4.877209 15 S 3.265241 3.265241 4.216514 4.921461 4.921461 16 H 2.145942 2.778915 4.227295 4.924614 4.604097 17 H 2.778915 2.145942 3.454921 4.604096 4.924614 18 O 4.095799 4.095799 5.251506 6.105408 6.105407 19 O 3.817815 3.817815 4.348312 4.786066 4.786065 6 7 8 9 10 6 C 0.000000 7 C 2.441400 0.000000 8 C 3.781430 2.943319 0.000000 9 H 3.923323 4.659675 2.637491 0.000000 10 H 3.393904 5.305436 4.572998 2.492970 0.000000 11 H 2.134040 4.572998 5.305436 4.305708 2.458226 12 H 1.090281 2.637490 4.659675 5.013463 4.305708 13 H 2.700726 1.080427 4.023709 5.614536 5.936235 14 H 4.664159 4.023709 1.080427 2.435966 4.763603 15 S 4.216514 3.180590 3.180590 4.684774 5.818048 16 H 3.454921 1.081336 2.708066 4.932390 6.008690 17 H 4.227295 2.708065 1.081336 3.718674 5.563810 18 O 5.251505 3.612813 3.612814 5.630698 7.044571 19 O 4.348311 4.052269 4.052270 4.806163 5.521407 11 12 13 14 15 11 H 0.000000 12 H 2.492970 0.000000 13 H 4.763603 2.435966 0.000000 14 H 5.936235 5.614536 5.104073 0.000000 15 S 5.818048 4.684773 3.799351 3.799351 0.000000 16 H 5.563810 3.718674 1.798556 3.731556 3.067091 17 H 6.008690 4.932390 3.731556 1.798556 3.067092 18 O 7.044570 5.630697 4.164655 4.164656 1.406065 19 O 5.521407 4.806162 4.555586 4.555587 1.404127 16 17 18 19 16 H 0.000000 17 H 2.094348 0.000000 18 O 3.089767 3.089769 0.000000 19 O 4.226491 4.226492 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): 1.5817881 0.6096574 0.6059872 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2612789464 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114832733791E-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= 54 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 0.000250250 0.000005188 -0.000337562 2 6 0.000250271 -0.000005188 -0.000337596 3 6 0.000115718 0.000009215 -0.000123159 4 6 -0.000044636 -0.000006363 0.000093609 5 6 -0.000044623 0.000006365 0.000093583 6 6 0.000115713 -0.000009216 -0.000123137 7 6 0.000375712 -0.000010368 -0.000520422 8 6 0.000375702 0.000010370 -0.000520403 9 1 0.000010724 0.000001013 -0.000012643 10 1 -0.000017605 0.000001420 0.000019900 11 1 -0.000017602 -0.000001420 0.000019893 12 1 0.000010723 -0.000001013 -0.000012640 13 1 0.000032297 -0.000001001 -0.000047504 14 1 0.000032308 0.000001000 -0.000047518 15 16 -0.000630751 -0.000000019 0.001103149 16 1 0.000039116 -0.000001488 -0.000052884 17 1 0.000039103 0.000001486 -0.000052862 18 8 -0.000053014 0.000000002 0.000187984 19 8 -0.000839407 0.000000017 0.000670210 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103149 RMS 0.000267550 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 = 0.004653632 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.30535 # 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 0.814945 0.744210 -0.851962 2 6 0 0.814945 -0.744211 -0.851962 3 6 0 1.905464 -1.416558 -0.124841 4 6 0 2.873727 -0.729137 0.510412 5 6 0 2.873727 0.729138 0.510412 6 6 0 1.905463 1.416557 -0.124841 7 6 0 -0.128399 1.471550 -1.474271 8 6 0 -0.128398 -1.471552 -1.474270 9 1 0 1.890869 -2.506727 -0.129785 10 1 0 3.680745 -1.229104 1.044506 11 1 0 3.680745 1.229105 1.044505 12 1 0 1.890868 2.506726 -0.129785 13 1 0 -0.138330 2.551890 -1.477270 14 1 0 -0.138329 -2.551891 -1.477269 15 16 0 -1.995382 0.000000 0.670587 16 1 0 -0.944794 1.046583 -2.041859 17 1 0 -0.944794 -1.046585 -2.041858 18 8 0 -3.154759 0.000000 -0.124918 19 8 0 -1.623535 0.000002 2.024609 --------------------------------------------------------------------- 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 C 1.343946 2.487320 3.781366 4.218383 3.674629 8 C 2.487320 1.343946 2.441430 3.674629 4.218383 9 H 3.499677 2.187605 1.090278 2.129715 3.441901 10 H 3.962747 3.470522 2.134042 1.089266 2.184318 11 H 3.470522 3.962747 3.393895 2.184318 1.089266 12 H 2.187605 3.499677 3.923314 3.441901 2.129715 13 H 2.137160 3.487696 4.664197 4.877347 4.042993 14 H 3.487696 2.137159 2.700950 4.042993 4.877347 15 S 3.281759 3.281759 4.225629 4.926005 4.926005 16 H 2.145685 2.778395 4.226818 4.924264 4.603907 17 H 2.778395 2.145685 3.454823 4.603907 4.924264 18 O 4.103778 4.103778 5.254759 6.105566 6.105566 19 O 3.843786 3.843786 4.368135 4.801021 4.801020 6 7 8 9 10 6 C 0.000000 7 C 2.441430 0.000000 8 C 3.781366 2.943102 0.000000 9 H 3.923314 4.659589 2.637550 0.000000 10 H 3.393895 5.305407 4.573028 2.492977 0.000000 11 H 2.134042 4.573028 5.305407 4.305699 2.458208 12 H 1.090278 2.637550 4.659589 5.013453 4.305699 13 H 2.700951 1.080389 4.023455 5.614532 5.936380 14 H 4.664197 4.023455 1.080389 2.436267 4.763869 15 S 4.225628 3.201797 3.201797 4.693317 5.819703 16 H 3.454823 1.081320 2.707335 4.931838 6.008328 17 H 4.226818 2.707335 1.081320 3.718739 5.563683 18 O 5.254758 3.625613 3.625614 5.634010 7.042895 19 O 4.368133 4.079589 4.079590 4.824535 5.532331 11 12 13 14 15 11 H 0.000000 12 H 2.492977 0.000000 13 H 4.763869 2.436268 0.000000 14 H 5.936380 5.614532 5.103781 0.000000 15 S 5.819702 4.693316 3.817601 3.817602 0.000000 16 H 5.563683 3.718739 1.798636 3.730706 3.091349 17 H 6.008328 4.931838 3.730706 1.798636 3.091348 18 O 7.042895 5.634009 4.176104 4.176106 1.406052 19 O 5.532330 4.824532 4.580516 4.580518 1.404154 16 17 18 19 16 H 0.000000 17 H 2.093169 0.000000 18 O 3.107080 3.107080 0.000000 19 O 4.253491 4.253491 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): 1.5720966 0.6080875 0.6029982 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9667077874 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116021411917E-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= 54 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 0.000240037 0.000005179 -0.000321713 2 6 0.000240016 -0.000005179 -0.000321679 3 6 0.000111052 0.000008891 -0.000117921 4 6 -0.000039705 -0.000006006 0.000083855 5 6 -0.000039715 0.000006004 0.000083876 6 6 0.000111055 -0.000008891 -0.000117941 7 6 0.000361489 -0.000009635 -0.000495534 8 6 0.000361500 0.000009632 -0.000495553 9 1 0.000010186 0.000000965 -0.000011916 10 1 -0.000016460 0.000001357 0.000018236 11 1 -0.000016463 -0.000001356 0.000018241 12 1 0.000010187 -0.000000965 -0.000011919 13 1 0.000031028 -0.000000885 -0.000044988 14 1 0.000031018 0.000000885 -0.000044976 15 16 -0.000611446 0.000000013 0.001063681 16 1 0.000037997 -0.000001222 -0.000050573 17 1 0.000038010 0.000001224 -0.000050594 18 8 -0.000043336 0.000000000 0.000174898 19 8 -0.000816450 -0.000000011 0.000642519 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063681 RMS 0.000257441 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 = 0.004738498 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.54965 # 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 0.820354 0.744202 -0.859204 2 6 0 0.820354 -0.744203 -0.859204 3 6 0 1.907860 -1.416553 -0.127565 4 6 0 2.873041 -0.729141 0.512363 5 6 0 2.873041 0.729141 0.512363 6 6 0 1.907859 1.416552 -0.127566 7 6 0 -0.120323 1.471454 -1.485565 8 6 0 -0.120322 -1.471456 -1.485565 9 1 0 1.893556 -2.506720 -0.132991 10 1 0 3.677617 -1.229095 1.050129 11 1 0 3.677617 1.229096 1.050129 12 1 0 1.893556 2.506720 -0.132992 13 1 0 -0.130075 2.551758 -1.489317 14 1 0 -0.130074 -2.551759 -1.489316 15 16 0 -2.000550 0.000000 0.679508 16 1 0 -0.935076 1.046049 -2.055153 17 1 0 -0.935075 -1.046050 -2.055154 18 8 0 -3.155649 0.000000 -0.122175 19 8 0 -1.637324 0.000001 2.035897 --------------------------------------------------------------------- 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 C 1.343912 2.487235 3.781306 4.218361 3.674639 8 C 2.487235 1.343912 2.441454 3.674639 4.218361 9 H 3.499663 2.187605 1.090275 2.129709 3.441899 10 H 3.962752 3.470536 2.134044 1.089261 2.184314 11 H 3.470536 3.962752 3.393886 2.184314 1.089261 12 H 2.187605 3.499663 3.923302 3.441899 2.129709 13 H 2.137199 3.487652 4.664229 4.877472 4.043187 14 H 3.487652 2.137199 2.701154 4.043187 4.877472 15 S 3.298329 3.298329 4.234815 4.930667 4.930667 16 H 2.145447 2.777918 4.226379 4.923941 4.603729 17 H 2.777918 2.145447 3.454728 4.603729 4.923941 18 O 4.111648 4.111648 5.257925 6.105685 6.105685 19 O 3.869835 3.869835 4.388111 4.816243 4.816243 6 7 8 9 10 6 C 0.000000 7 C 2.441454 0.000000 8 C 3.781306 2.942910 0.000000 9 H 3.923302 4.659510 2.637600 0.000000 10 H 3.393886 5.305381 4.573054 2.492984 0.000000 11 H 2.134044 4.573054 5.305381 4.305690 2.458191 12 H 1.090275 2.637600 4.659510 5.013439 4.305690 13 H 2.701154 1.080354 4.023227 5.614526 5.936511 14 H 4.664229 4.023227 1.080354 2.436540 4.764109 15 S 4.234815 3.223038 3.223039 4.701900 5.821479 16 H 3.454728 1.081306 2.706674 4.931332 6.007994 17 H 4.226379 2.706674 1.081306 3.718793 5.563561 18 O 5.257924 3.638298 3.638299 5.637219 7.041200 19 O 4.388110 4.106965 4.106966 4.843020 5.543556 11 12 13 14 15 11 H 0.000000 12 H 2.492984 0.000000 13 H 4.764109 2.436540 0.000000 14 H 5.936511 5.614526 5.103517 0.000000 15 S 5.821479 4.701900 3.835877 3.835878 0.000000 16 H 5.563561 3.718793 1.798710 3.729936 3.115739 17 H 6.007994 4.931332 3.729936 1.798710 3.115740 18 O 7.041200 5.637218 4.187439 4.187440 1.406041 19 O 5.543555 4.843019 4.605475 4.605476 1.404180 16 17 18 19 16 H 0.000000 17 H 2.092099 0.000000 18 O 3.124351 3.124352 0.000000 19 O 4.280661 4.280662 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): 1.5625914 0.6064878 0.6000131 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6738332889 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117163997351E-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= 54 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 0.000230783 0.000005150 -0.000307366 2 6 0.000230805 -0.000005151 -0.000307399 3 6 0.000106918 0.000008597 -0.000113386 4 6 -0.000035472 -0.000005679 0.000075391 5 6 -0.000035462 0.000005680 0.000075369 6 6 0.000106914 -0.000008597 -0.000113365 7 6 0.000348356 -0.000009047 -0.000472863 8 6 0.000348347 0.000009050 -0.000472846 9 1 0.000009719 0.000000924 -0.000011302 10 1 -0.000015465 0.000001296 0.000016786 11 1 -0.000015462 -0.000001297 0.000016781 12 1 0.000009718 -0.000000925 -0.000011298 13 1 0.000029833 -0.000000792 -0.000042687 14 1 0.000029843 0.000000792 -0.000042699 15 16 -0.000593198 -0.000000022 0.001027180 16 1 0.000036961 -0.000001009 -0.000048441 17 1 0.000036948 0.000001006 -0.000048420 18 8 -0.000034691 0.000000004 0.000163736 19 8 -0.000795395 0.000000018 0.000616828 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027180 RMS 0.000248177 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 = 0.004843388 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.79396 # 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 0.825766 0.744193 -0.866394 2 6 0 0.825766 -0.744194 -0.866394 3 6 0 1.910265 -1.416546 -0.130288 4 6 0 2.872414 -0.729144 0.514194 5 6 0 2.872414 0.729144 0.514194 6 6 0 1.910264 1.416546 -0.130288 7 6 0 -0.112241 1.471369 -1.496768 8 6 0 -0.112241 -1.471370 -1.496768 9 1 0 1.896232 -2.506712 -0.136155 10 1 0 3.674579 -1.229087 1.055550 11 1 0 3.674579 1.229088 1.055550 12 1 0 1.896230 2.506711 -0.136155 13 1 0 -0.121827 2.551638 -1.501205 14 1 0 -0.121826 -2.551639 -1.501204 15 16 0 -2.005751 0.000000 0.688457 16 1 0 -0.925300 1.045560 -2.068449 17 1 0 -0.925300 -1.045562 -2.068447 18 8 0 -3.156440 0.000000 -0.119528 19 8 0 -1.651276 0.000002 2.047187 --------------------------------------------------------------------- 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 C 1.343880 2.487156 3.781250 4.218340 3.674648 8 C 2.487156 1.343880 2.441476 3.674648 4.218340 9 H 3.499647 2.187605 1.090271 2.129703 3.441896 10 H 3.962757 3.470551 2.134047 1.089256 2.184309 11 H 3.470551 3.962757 3.393876 2.184309 1.089256 12 H 2.187605 3.499647 3.923287 3.441896 2.129703 13 H 2.137235 3.487610 4.664257 4.877586 4.043364 14 H 3.487610 2.137235 2.701340 4.043364 4.877586 15 S 3.314947 3.314947 4.244070 4.935435 4.935435 16 H 2.145224 2.777479 4.225975 4.923642 4.603563 17 H 2.777479 2.145224 3.454637 4.603563 4.923642 18 O 4.119417 4.119418 5.261009 6.105763 6.105763 19 O 3.895961 3.895962 4.408240 4.831718 4.831717 6 7 8 9 10 6 C 0.000000 7 C 2.441476 0.000000 8 C 3.781250 2.942738 0.000000 9 H 3.923287 4.659437 2.637644 0.000000 10 H 3.393876 5.305356 4.573077 2.492991 0.000000 11 H 2.134047 4.573077 5.305356 4.305680 2.458176 12 H 1.090271 2.637644 4.659437 5.013423 4.305680 13 H 2.701340 1.080321 4.023022 5.614519 5.936630 14 H 4.664257 4.023022 1.080321 2.436788 4.764328 15 S 4.244069 3.244305 3.244305 4.710527 5.823364 16 H 3.454637 1.081293 2.706071 4.930866 6.007685 17 H 4.225975 2.706071 1.081293 3.718838 5.563446 18 O 5.261008 3.650871 3.650872 5.640335 7.039481 19 O 4.408238 4.134388 4.134389 4.861626 5.555064 11 12 13 14 15 11 H 0.000000 12 H 2.492991 0.000000 13 H 4.764328 2.436788 0.000000 14 H 5.936630 5.614519 5.103277 0.000000 15 S 5.823364 4.710526 3.854173 3.854173 0.000000 16 H 5.563446 3.718838 1.798778 3.729234 3.140239 17 H 6.007685 4.930866 3.729234 1.798778 3.140238 18 O 7.039480 5.640333 4.198662 4.198664 1.406031 19 O 5.555063 4.861623 4.630458 4.630461 1.404208 16 17 18 19 16 H 0.000000 17 H 2.091123 0.000000 18 O 3.141572 3.141572 0.000000 19 O 4.307980 4.307979 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): 1.5532726 0.6048593 0.5970331 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3827466067 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118264261829E-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=6.40D-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= 54 RMS=1.17D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.46D-08 Max=3.11D-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 0.000222332 0.000005125 -0.000294344 2 6 0.000222310 -0.000005124 -0.000294311 3 6 0.000103216 0.000008328 -0.000109318 4 6 -0.000031819 -0.000005421 0.000067897 5 6 -0.000031829 0.000005419 0.000067918 6 6 0.000103219 -0.000008328 -0.000109338 7 6 0.000336065 -0.000008584 -0.000451932 8 6 0.000336076 0.000008581 -0.000451953 9 1 0.000009312 0.000000889 -0.000010767 10 1 -0.000014583 0.000001246 0.000015492 11 1 -0.000014585 -0.000001246 0.000015497 12 1 0.000009314 -0.000000889 -0.000010771 13 1 0.000028736 -0.000000718 -0.000040619 14 1 0.000028726 0.000000719 -0.000040607 15 16 -0.000575714 0.000000007 0.000993091 16 1 0.000035932 -0.000000831 -0.000046373 17 1 0.000035944 0.000000833 -0.000046392 18 8 -0.000026848 0.000000003 0.000154103 19 8 -0.000775806 -0.000000008 0.000592727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993091 RMS 0.000239585 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 = 0.004971816 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.03826 # 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 0.831181 0.744183 -0.873537 2 6 0 0.831181 -0.744184 -0.873537 3 6 0 1.912679 -1.416539 -0.133012 4 6 0 2.871841 -0.729146 0.515915 5 6 0 2.871841 0.729147 0.515915 6 6 0 1.912679 1.416539 -0.133012 7 6 0 -0.104158 1.471290 -1.507881 8 6 0 -0.104157 -1.471292 -1.507881 9 1 0 1.898900 -2.506702 -0.139286 10 1 0 3.671622 -1.229080 1.060785 11 1 0 3.671621 1.229081 1.060785 12 1 0 1.898899 2.506702 -0.139287 13 1 0 -0.113588 2.551527 -1.512942 14 1 0 -0.113587 -2.551529 -1.512941 15 16 0 -2.010980 0.000000 0.697428 16 1 0 -0.915479 1.045112 -2.081727 17 1 0 -0.915478 -1.045114 -2.081727 18 8 0 -3.157134 0.000000 -0.116963 19 8 0 -1.665389 0.000001 2.058475 --------------------------------------------------------------------- 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 C 1.343851 2.487082 3.781198 4.218322 3.674656 8 C 2.487082 1.343851 2.441494 3.674656 4.218322 9 H 3.499629 2.187605 1.090268 2.129697 3.441892 10 H 3.962761 3.470566 2.134050 1.089250 2.184304 11 H 3.470566 3.962761 3.393867 2.184304 1.089250 12 H 2.187605 3.499629 3.923270 3.441892 2.129697 13 H 2.137269 3.487570 4.664281 4.877691 4.043528 14 H 3.487570 2.137269 2.701511 4.043528 4.877691 15 S 3.331609 3.331609 4.253389 4.940298 4.940298 16 H 2.145017 2.777071 4.225600 4.923365 4.603408 17 H 2.777071 2.145017 3.454551 4.603408 4.923365 18 O 4.127089 4.127090 5.264014 6.105795 6.105794 19 O 3.922163 3.922164 4.428518 4.847433 4.847432 6 7 8 9 10 6 C 0.000000 7 C 2.441494 0.000000 8 C 3.781198 2.942582 0.000000 9 H 3.923270 4.659369 2.637682 0.000000 10 H 3.393867 5.305333 4.573097 2.492997 0.000000 11 H 2.134050 4.573097 5.305333 4.305669 2.458161 12 H 1.090268 2.637682 4.659369 5.013404 4.305669 13 H 2.701511 1.080290 4.022833 5.614510 5.936739 14 H 4.664281 4.022833 1.080290 2.437015 4.764530 15 S 4.253389 3.265587 3.265587 4.719195 5.825344 16 H 3.454551 1.081281 2.705518 4.930434 6.007397 17 H 4.225600 2.705518 1.081281 3.718876 5.563336 18 O 5.264014 3.663333 3.663334 5.643362 7.037729 19 O 4.428517 4.161854 4.161855 4.880356 5.566840 11 12 13 14 15 11 H 0.000000 12 H 2.492997 0.000000 13 H 4.764530 2.437015 0.000000 14 H 5.936740 5.614510 5.103056 0.000000 15 S 5.825343 4.719195 3.872483 3.872483 0.000000 16 H 5.563336 3.718876 1.798842 3.728588 3.164820 17 H 6.007397 4.930434 3.728588 1.798842 3.164821 18 O 7.037729 5.643361 4.209776 4.209777 1.406024 19 O 5.566840 4.880354 4.655468 4.655470 1.404237 16 17 18 19 16 H 0.000000 17 H 2.090225 0.000000 18 O 3.158729 3.158731 0.000000 19 O 4.335423 4.335424 2.637770 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5441397 0.6032031 0.5940594 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0935343290 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119325174433E-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=6.41D-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= 54 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 0.000214450 0.000005069 -0.000282258 2 6 0.000214473 -0.000005071 -0.000282293 3 6 0.000099840 0.000008082 -0.000105700 4 6 -0.000028666 -0.000005178 0.000061284 5 6 -0.000028659 0.000005180 0.000061266 6 6 0.000099838 -0.000008082 -0.000105682 7 6 0.000324421 -0.000008193 -0.000432444 8 6 0.000324409 0.000008196 -0.000432423 9 1 0.000008949 0.000000859 -0.000010306 10 1 -0.000013807 0.000001202 0.000014343 11 1 -0.000013805 -0.000001203 0.000014339 12 1 0.000008948 -0.000000859 -0.000010302 13 1 0.000027681 -0.000000659 -0.000038689 14 1 0.000027691 0.000000659 -0.000038702 15 16 -0.000558771 -0.000000019 0.000960921 16 1 0.000034950 -0.000000691 -0.000044440 17 1 0.000034939 0.000000689 -0.000044422 18 8 -0.000019599 0.000000002 0.000145652 19 8 -0.000757282 0.000000017 0.000569856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960921 RMS 0.000231514 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 = 0.005120635 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.28257 # 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 0.836600 0.744173 -0.880636 2 6 0 0.836601 -0.744174 -0.880636 3 6 0 1.915106 -1.416531 -0.135742 4 6 0 2.871316 -0.729148 0.517533 5 6 0 2.871316 0.729149 0.517533 6 6 0 1.915105 1.416531 -0.135742 7 6 0 -0.096075 1.471218 -1.518905 8 6 0 -0.096075 -1.471219 -1.518904 9 1 0 1.901566 -2.506692 -0.142397 10 1 0 3.668737 -1.229073 1.065849 11 1 0 3.668736 1.229074 1.065849 12 1 0 1.901564 2.506692 -0.142396 13 1 0 -0.105363 2.551424 -1.524535 14 1 0 -0.105361 -2.551426 -1.524534 15 16 0 -2.016231 -0.000001 0.706421 16 1 0 -0.905620 1.044697 -2.094978 17 1 0 -0.905620 -1.044698 -2.094976 18 8 0 -3.157730 0.000001 -0.114474 19 8 0 -1.679660 0.000002 2.069757 --------------------------------------------------------------------- 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 C 1.343824 2.487013 3.781148 4.218305 3.674664 8 C 2.487013 1.343824 2.441511 3.674664 4.218305 9 H 3.499610 2.187605 1.090265 2.129691 3.441887 10 H 3.962765 3.470580 2.134053 1.089245 2.184299 11 H 3.470580 3.962765 3.393857 2.184299 1.089245 12 H 2.187605 3.499610 3.923252 3.441887 2.129691 13 H 2.137301 3.487530 4.664301 4.877788 4.043679 14 H 3.487530 2.137301 2.701670 4.043679 4.877788 15 S 3.348312 3.348312 4.262770 4.945246 4.945245 16 H 2.144824 2.776692 4.225250 4.923107 4.603262 17 H 2.776692 2.144824 3.454469 4.603262 4.923107 18 O 4.134667 4.134668 5.266942 6.105775 6.105775 19 O 3.948440 3.948441 4.448948 4.863379 4.863378 6 7 8 9 10 6 C 0.000000 7 C 2.441511 0.000000 8 C 3.781148 2.942437 0.000000 9 H 3.923252 4.659304 2.637716 0.000000 10 H 3.393857 5.305312 4.573116 2.493003 0.000000 11 H 2.134053 4.573116 5.305312 4.305658 2.458146 12 H 1.090265 2.637716 4.659304 5.013384 4.305658 13 H 2.701670 1.080261 4.022658 5.614500 5.936840 14 H 4.664301 4.022658 1.080261 2.437224 4.764716 15 S 4.262769 3.286877 3.286876 4.727909 5.827407 16 H 3.454469 1.081269 2.705006 4.930033 6.007129 17 H 4.225250 2.705006 1.081269 3.718909 5.563232 18 O 5.266941 3.675682 3.675683 5.646305 7.035939 19 O 4.448946 4.189358 4.189359 4.899216 5.578872 11 12 13 14 15 11 H 0.000000 12 H 2.493003 0.000000 13 H 4.764716 2.437224 0.000000 14 H 5.936840 5.614500 5.102850 0.000000 15 S 5.827406 4.727908 3.890803 3.890803 0.000000 16 H 5.563232 3.718909 1.798901 3.727991 3.189464 17 H 6.007129 4.930033 3.727991 1.798901 3.189463 18 O 7.035938 5.646303 4.220780 4.220782 1.406019 19 O 5.578870 4.899213 4.680503 4.680505 1.404267 16 17 18 19 16 H 0.000000 17 H 2.089395 0.000000 18 O 3.175812 3.175812 0.000000 19 O 4.362974 4.362974 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): 1.5351920 0.6015204 0.5910931 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8062778265 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120349008536E-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= 54 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 0.000005019 -0.000271001 2 6 0.000207025 -0.000005018 -0.000270967 3 6 0.000096711 0.000007859 -0.000102347 4 6 -0.000025906 -0.000004991 0.000055308 5 6 -0.000025913 0.000004989 0.000055324 6 6 0.000096711 -0.000007860 -0.000102363 7 6 0.000313220 -0.000007880 -0.000414014 8 6 0.000313233 0.000007877 -0.000414038 9 1 0.000008619 0.000000833 -0.000009892 10 1 -0.000013106 0.000001163 0.000013291 11 1 -0.000013108 -0.000001162 0.000013294 12 1 0.000008621 -0.000000832 -0.000009897 13 1 0.000026688 -0.000000611 -0.000036914 14 1 0.000026678 0.000000611 -0.000036902 15 16 -0.000542150 0.000000014 0.000930211 16 1 0.000033951 -0.000000570 -0.000042542 17 1 0.000033961 0.000000572 -0.000042560 18 8 -0.000012782 0.000000000 0.000138092 19 8 -0.000739500 -0.000000012 0.000547917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930211 RMS 0.000223833 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 = 0.005292872 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 = 9.52687 # 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 0.842024 0.744162 -0.887695 2 6 0 0.842024 -0.744163 -0.887695 3 6 0 1.917544 -1.416522 -0.138481 4 6 0 2.870836 -0.729150 0.519054 5 6 0 2.870835 0.729151 0.519054 6 6 0 1.917544 1.416522 -0.138481 7 6 0 -0.087996 1.471150 -1.529839 8 6 0 -0.087996 -1.471151 -1.529839 9 1 0 1.904232 -2.506681 -0.145492 10 1 0 3.665917 -1.229066 1.070755 11 1 0 3.665916 1.229067 1.070754 12 1 0 1.904231 2.506681 -0.145494 13 1 0 -0.097152 2.551327 -1.535991 14 1 0 -0.097151 -2.551329 -1.535990 15 16 0 -2.021500 0.000000 0.715432 16 1 0 -0.895736 1.044310 -2.108185 17 1 0 -0.895735 -1.044311 -2.108186 18 8 0 -3.158227 0.000000 -0.112054 19 8 0 -1.694090 0.000001 2.081031 --------------------------------------------------------------------- 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 C 1.343800 2.486946 3.781101 4.218290 3.674672 8 C 2.486946 1.343800 2.441527 3.674672 4.218290 9 H 3.499590 2.187606 1.090263 2.129686 3.441882 10 H 3.962768 3.470594 2.134057 1.089240 2.184294 11 H 3.470594 3.962768 3.393847 2.184294 1.089240 12 H 2.187606 3.499590 3.923232 3.441882 2.129686 13 H 2.137331 3.487492 4.664318 4.877878 4.043821 14 H 3.487492 2.137331 2.701817 4.043821 4.877878 15 S 3.365050 3.365050 4.272209 4.950270 4.950270 16 H 2.144643 2.776336 4.224923 4.922866 4.603126 17 H 2.776336 2.144643 3.454391 4.603126 4.922866 18 O 4.142150 4.142150 5.269790 6.105699 6.105699 19 O 3.974794 3.974794 4.469527 4.879547 4.879546 6 7 8 9 10 6 C 0.000000 7 C 2.441527 0.000000 8 C 3.781101 2.942301 0.000000 9 H 3.923232 4.659241 2.637747 0.000000 10 H 3.393847 5.305292 4.573134 2.493009 0.000000 11 H 2.134057 4.573134 5.305292 4.305647 2.458133 12 H 1.090263 2.637747 4.659241 5.013362 4.305648 13 H 2.701817 1.080234 4.022494 5.614488 5.936934 14 H 4.664318 4.022494 1.080234 2.437419 4.764890 15 S 4.272209 3.308166 3.308166 4.736666 5.829543 16 H 3.454391 1.081259 2.704528 4.929657 6.006877 17 H 4.224923 2.704528 1.081259 3.718939 5.563135 18 O 5.269790 3.687914 3.687916 5.649165 7.034102 19 O 4.469526 4.216894 4.216896 4.918209 5.591148 11 12 13 14 15 11 H 0.000000 12 H 2.493009 0.000000 13 H 4.764890 2.437419 0.000000 14 H 5.936934 5.614488 5.102656 0.000000 15 S 5.829542 4.736666 3.909129 3.909129 0.000000 16 H 5.563135 3.718939 1.798957 3.727433 3.214147 17 H 6.006877 4.929657 3.727433 1.798957 3.214148 18 O 7.034101 5.649164 4.231672 4.231673 1.406016 19 O 5.591147 4.918208 4.705563 4.705565 1.404301 16 17 18 19 16 H 0.000000 17 H 2.088621 0.000000 18 O 3.192803 3.192804 0.000000 19 O 4.390613 4.390615 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): 1.5264286 0.5998120 0.5881353 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5210544351 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121337445981E-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= 54 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 0.000199912 0.000004961 -0.000260258 2 6 0.000199931 -0.000004963 -0.000260287 3 6 0.000093756 0.000007657 -0.000099242 4 6 -0.000023486 -0.000004841 0.000049904 5 6 -0.000023478 0.000004842 0.000049887 6 6 0.000093754 -0.000007657 -0.000099223 7 6 0.000302349 -0.000007602 -0.000396452 8 6 0.000302339 0.000007605 -0.000396432 9 1 0.000008322 0.000000809 -0.000009530 10 1 -0.000012470 0.000001127 0.000012327 11 1 -0.000012468 -0.000001127 0.000012325 12 1 0.000008319 -0.000000809 -0.000009524 13 1 0.000025701 -0.000000574 -0.000035211 14 1 0.000025710 0.000000574 -0.000035222 15 16 -0.000525686 -0.000000023 0.000900574 16 1 0.000032971 -0.000000477 -0.000040742 17 1 0.000032961 0.000000475 -0.000040724 18 8 -0.000006252 0.000000006 0.000131190 19 8 -0.000722187 0.000000017 0.000526640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900574 RMS 0.000216432 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 = 0.005492597 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 = 9.77118 # 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 0.847452 0.744151 -0.894715 2 6 0 0.847452 -0.744152 -0.894715 3 6 0 1.919996 -1.416513 -0.141233 4 6 0 2.870396 -0.729152 0.520484 5 6 0 2.870395 0.729152 0.520484 6 6 0 1.919995 1.416513 -0.141233 7 6 0 -0.079925 1.471085 -1.540684 8 6 0 -0.079925 -1.471087 -1.540684 9 1 0 1.906903 -2.506670 -0.148583 10 1 0 3.663157 -1.229059 1.075511 11 1 0 3.663156 1.229060 1.075511 12 1 0 1.906902 2.506669 -0.148583 13 1 0 -0.088961 2.551235 -1.547314 14 1 0 -0.088960 -2.551236 -1.547314 15 16 0 -2.026782 -0.000001 0.724460 16 1 0 -0.885833 1.043946 -2.121342 17 1 0 -0.885833 -1.043948 -2.121341 18 8 0 -3.158622 0.000001 -0.109700 19 8 0 -1.708678 0.000002 2.092294 --------------------------------------------------------------------- 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 C 1.343777 2.486881 3.781055 4.218276 3.674680 8 C 2.486881 1.343777 2.441542 3.674680 4.218276 9 H 3.499569 2.187606 1.090260 2.129680 3.441876 10 H 3.962770 3.470608 2.134060 1.089235 2.184289 11 H 3.470608 3.962770 3.393837 2.184289 1.089235 12 H 2.187606 3.499569 3.923211 3.441876 2.129680 13 H 2.137359 3.487453 4.664332 4.877962 4.043954 14 H 3.487453 2.137359 2.701956 4.043954 4.877962 15 S 3.381821 3.381821 4.281705 4.955363 4.955363 16 H 2.144473 2.776002 4.224615 4.922639 4.602998 17 H 2.776002 2.144473 3.454318 4.602998 4.922639 18 O 4.149534 4.149535 5.272558 6.105559 6.105559 19 O 4.001223 4.001224 4.490260 4.895934 4.895933 6 7 8 9 10 6 C 0.000000 7 C 2.441542 0.000000 8 C 3.781055 2.942172 0.000000 9 H 3.923211 4.659181 2.637776 0.000000 10 H 3.393837 5.305273 4.573151 2.493014 0.000000 11 H 2.134060 4.573151 5.305273 4.305637 2.458119 12 H 1.090260 2.637776 4.659181 5.013339 4.305637 13 H 2.701956 1.080208 4.022337 5.614474 5.937021 14 H 4.664332 4.022337 1.080208 2.437602 4.765054 15 S 4.281704 3.329448 3.329448 4.745469 5.831744 16 H 3.454318 1.081249 2.704079 4.929303 6.006641 17 H 4.224615 2.704079 1.081249 3.718966 5.563042 18 O 5.272557 3.700024 3.700025 5.651943 7.032210 19 O 4.490258 4.244462 4.244463 4.937344 5.603664 11 12 13 14 15 11 H 0.000000 12 H 2.493014 0.000000 13 H 4.765054 2.437602 0.000000 14 H 5.937021 5.614474 5.102471 0.000000 15 S 5.831743 4.745468 3.927457 3.927457 0.000000 16 H 5.563042 3.718966 1.799009 3.726909 3.238855 17 H 6.006641 4.929303 3.726909 1.799009 3.238854 18 O 7.032210 5.651940 4.242446 4.242449 1.406017 19 O 5.603663 4.937340 4.730647 4.730650 1.404336 16 17 18 19 16 H 0.000000 17 H 2.087894 0.000000 18 O 3.209688 3.209688 0.000000 19 O 4.418328 4.418328 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): 1.5178486 0.5980791 0.5851870 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2379375865 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122291676560E-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= 54 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 0.000193007 0.000004897 -0.000249966 2 6 0.000192989 -0.000004895 -0.000249939 3 6 0.000090920 0.000007460 -0.000096270 4 6 -0.000021295 -0.000004678 0.000044897 5 6 -0.000021303 0.000004676 0.000044915 6 6 0.000090923 -0.000007460 -0.000096289 7 6 0.000291625 -0.000007371 -0.000379459 8 6 0.000291637 0.000007368 -0.000379481 9 1 0.000008036 0.000000788 -0.000009184 10 1 -0.000011879 0.000001094 0.000011426 11 1 -0.000011881 -0.000001094 0.000011428 12 1 0.000008039 -0.000000788 -0.000009190 13 1 0.000024764 -0.000000541 -0.000033617 14 1 0.000024755 0.000000541 -0.000033607 15 16 -0.000509282 0.000000003 0.000871710 16 1 0.000031957 -0.000000390 -0.000038946 17 1 0.000031967 0.000000392 -0.000038964 18 8 0.000000138 0.000000006 0.000124773 19 8 -0.000705118 -0.000000008 0.000505763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871710 RMS 0.000209221 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 = 0.005718196 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 = 10.01548 # 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 0.852882 0.744139 -0.901699 2 6 0 0.852883 -0.744140 -0.901698 3 6 0 1.922461 -1.416504 -0.143999 4 6 0 2.869995 -0.729153 0.521826 5 6 0 2.869994 0.729153 0.521826 6 6 0 1.922461 1.416503 -0.143999 7 6 0 -0.071865 1.471023 -1.551439 8 6 0 -0.071864 -1.471024 -1.551439 9 1 0 1.909581 -2.506658 -0.151673 10 1 0 3.660453 -1.229053 1.080124 11 1 0 3.660453 1.229054 1.080123 12 1 0 1.909581 2.506658 -0.151674 13 1 0 -0.080790 2.551146 -1.558510 14 1 0 -0.080789 -2.551148 -1.558510 15 16 0 -2.032075 0.000000 0.733506 16 1 0 -0.875924 1.043603 -2.134433 17 1 0 -0.875922 -1.043605 -2.134433 18 8 0 -3.158909 0.000001 -0.107410 19 8 0 -1.723428 0.000002 2.103545 --------------------------------------------------------------------- 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 C 1.343756 2.486819 3.781010 4.218262 3.674688 8 C 2.486819 1.343756 2.441556 3.674688 4.218262 9 H 3.499548 2.187606 1.090257 2.129676 3.441870 10 H 3.962772 3.470621 2.134064 1.089230 2.184283 11 H 3.470621 3.962772 3.393827 2.184283 1.089230 12 H 2.187606 3.499548 3.923190 3.441870 2.129676 13 H 2.137386 3.487414 4.664344 4.878042 4.044080 14 H 3.487414 2.137386 2.702087 4.044080 4.878042 15 S 3.398620 3.398620 4.291253 4.960520 4.960520 16 H 2.144314 2.775685 4.224324 4.922426 4.602878 17 H 2.775685 2.144314 3.454249 4.602878 4.922426 18 O 4.156814 4.156815 5.275239 6.105348 6.105348 19 O 4.027729 4.027730 4.511147 4.912538 4.912538 6 7 8 9 10 6 C 0.000000 7 C 2.441556 0.000000 8 C 3.781010 2.942047 0.000000 9 H 3.923190 4.659122 2.637804 0.000000 10 H 3.393827 5.305255 4.573168 2.493020 0.000000 11 H 2.134064 4.573168 5.305255 4.305626 2.458106 12 H 1.090257 2.637804 4.659122 5.013316 4.305626 13 H 2.702087 1.080184 4.022187 5.614459 5.937103 14 H 4.664344 4.022187 1.080184 2.437774 4.765209 15 S 4.291253 3.350717 3.350718 4.754316 5.834003 16 H 3.454249 1.081240 2.703653 4.928968 6.006417 17 H 4.224324 2.703653 1.081240 3.718991 5.562955 18 O 5.275238 3.712002 3.712004 5.654634 7.030257 19 O 4.511146 4.272056 4.272058 4.956622 5.616417 11 12 13 14 15 11 H 0.000000 12 H 2.493020 0.000000 13 H 4.765209 2.437774 0.000000 14 H 5.937103 5.614459 5.102294 0.000000 15 S 5.834003 4.754317 3.945783 3.945783 0.000000 16 H 5.562955 3.718991 1.799058 3.726413 3.263567 17 H 6.006417 4.928968 3.726413 1.799058 3.263568 18 O 7.030256 5.654633 4.253099 4.253101 1.406021 19 O 5.616417 4.956621 4.755759 4.755762 1.404375 16 17 18 19 16 H 0.000000 17 H 2.087207 0.000000 18 O 3.226445 3.226447 0.000000 19 O 4.446102 4.446104 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): 1.5094515 0.5963224 0.5822493 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9570012031 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123212490832E-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= 54 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 0.000186177 0.000004808 -0.000239902 2 6 0.000186196 -0.000004811 -0.000239931 3 6 0.000088167 0.000007271 -0.000093430 4 6 -0.000019309 -0.000004535 0.000040267 5 6 -0.000019302 0.000004537 0.000040251 6 6 0.000088165 -0.000007271 -0.000093412 7 6 0.000281000 -0.000007143 -0.000362944 8 6 0.000280989 0.000007147 -0.000362923 9 1 0.000007771 0.000000767 -0.000008874 10 1 -0.000011325 0.000001065 0.000010580 11 1 -0.000011324 -0.000001065 0.000010578 12 1 0.000007767 -0.000000768 -0.000008867 13 1 0.000023815 -0.000000515 -0.000032057 14 1 0.000023823 0.000000515 -0.000032067 15 16 -0.000492787 -0.000000020 0.000843297 16 1 0.000030940 -0.000000323 -0.000037217 17 1 0.000030931 0.000000321 -0.000037200 18 8 0.000006410 0.000000006 0.000118659 19 8 -0.000688103 0.000000015 0.000485192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843297 RMS 0.000202126 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 = 0.005962942 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 = 10.25979 # 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 0.858315 0.744127 -0.908646 2 6 0 0.858316 -0.744128 -0.908645 3 6 0 1.924942 -1.416494 -0.146783 4 6 0 2.869631 -0.729154 0.523081 5 6 0 2.869630 0.729154 0.523081 6 6 0 1.924941 1.416494 -0.146782 7 6 0 -0.063820 1.470962 -1.562102 8 6 0 -0.063819 -1.470963 -1.562101 9 1 0 1.912270 -2.506646 -0.154769 10 1 0 3.657805 -1.229046 1.084597 11 1 0 3.657804 1.229047 1.084597 12 1 0 1.912268 2.506646 -0.154768 13 1 0 -0.072644 2.551061 -1.569581 14 1 0 -0.072643 -2.551062 -1.569581 15 16 0 -2.037374 -0.000001 0.742569 16 1 0 -0.866014 1.043276 -2.147450 17 1 0 -0.866014 -1.043278 -2.147448 18 8 0 -3.159081 0.000001 -0.105186 19 8 0 -1.738343 0.000002 2.114781 --------------------------------------------------------------------- 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 C 1.343736 2.486757 3.780966 4.218250 3.674697 8 C 2.486757 1.343736 2.441570 3.674697 4.218250 9 H 3.499525 2.187606 1.090255 2.129671 3.441863 10 H 3.962773 3.470634 2.134068 1.089225 2.184277 11 H 3.470634 3.962773 3.393817 2.184277 1.089225 12 H 2.187606 3.499525 3.923168 3.441863 2.129671 13 H 2.137412 3.487376 4.664354 4.878117 4.044201 14 H 3.487376 2.137412 2.702211 4.044201 4.878117 15 S 3.415443 3.415444 4.300855 4.965736 4.965736 16 H 2.144163 2.775385 4.224047 4.922224 4.602765 17 H 2.775385 2.144163 3.454184 4.602765 4.922224 18 O 4.163981 4.163982 5.277829 6.105059 6.105059 19 O 4.054314 4.054315 4.532195 4.929361 4.929360 6 7 8 9 10 6 C 0.000000 7 C 2.441570 0.000000 8 C 3.780966 2.941925 0.000000 9 H 3.923168 4.659064 2.637831 0.000000 10 H 3.393817 5.305238 4.573185 2.493026 0.000000 11 H 2.134068 4.573185 5.305238 4.305615 2.458094 12 H 1.090255 2.637831 4.659064 5.013292 4.305615 13 H 2.702211 1.080161 4.022041 5.614443 5.937181 14 H 4.664354 4.022041 1.080161 2.437939 4.765357 15 S 4.300854 3.371967 3.371966 4.763210 5.836317 16 H 3.454184 1.081232 2.703248 4.928649 6.006206 17 H 4.224047 2.703248 1.081232 3.719015 5.562873 18 O 5.277827 3.723838 3.723839 5.657237 7.028233 19 O 4.532193 4.299677 4.299678 4.976054 5.629409 11 12 13 14 15 11 H 0.000000 12 H 2.493026 0.000000 13 H 4.765357 2.437939 0.000000 14 H 5.937181 5.614443 5.102123 0.000000 15 S 5.836317 4.763209 3.964104 3.964104 0.000000 16 H 5.562873 3.719016 1.799105 3.725941 3.288270 17 H 6.006206 4.928649 3.725941 1.799105 3.288269 18 O 7.028232 5.657234 4.263619 4.263622 1.406028 19 O 5.629408 4.976050 4.780897 4.780900 1.404416 16 17 18 19 16 H 0.000000 17 H 2.086555 0.000000 18 O 3.243057 3.243057 0.000000 19 O 4.473923 4.473923 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): 1.5012368 0.5945429 0.5793231 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6783153141 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.chk" B after Tr= 0.000375 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124100365936E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-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= 54 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 0.000179421 0.000004742 -0.000230076 2 6 0.000179403 -0.000004739 -0.000230051 3 6 0.000085452 0.000007095 -0.000090604 4 6 -0.000017441 -0.000004428 0.000035864 5 6 -0.000017449 0.000004425 0.000035881 6 6 0.000085453 -0.000007095 -0.000090621 7 6 0.000270347 -0.000006939 -0.000346673 8 6 0.000270359 0.000006936 -0.000346696 9 1 0.000007510 0.000000748 -0.000008565 10 1 -0.000010793 0.000001036 0.000009770 11 1 -0.000010793 -0.000001036 0.000009771 12 1 0.000007514 -0.000000748 -0.000008572 13 1 0.000022883 -0.000000494 -0.000030558 14 1 0.000022876 0.000000494 -0.000030549 15 16 -0.000476184 0.000000000 0.000815168 16 1 0.000029880 -0.000000260 -0.000035476 17 1 0.000029888 0.000000262 -0.000035491 18 8 0.000012676 0.000000006 0.000112741 19 8 -0.000671003 -0.000000005 0.000464737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815168 RMS 0.000195095 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 = 0.006243168 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 = 10.50409 # 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 0.863749 0.744115 -0.915556 2 6 0 0.863749 -0.744115 -0.915556 3 6 0 1.927437 -1.416484 -0.149585 4 6 0 2.869304 -0.729154 0.524251 5 6 0 2.869304 0.729155 0.524251 6 6 0 1.927437 1.416484 -0.149586 7 6 0 -0.055794 1.470903 -1.572670 8 6 0 -0.055793 -1.470904 -1.572670 9 1 0 1.914968 -2.506634 -0.157872 10 1 0 3.655210 -1.229040 1.088933 11 1 0 3.655210 1.229041 1.088933 12 1 0 1.914968 2.506634 -0.157874 13 1 0 -0.064526 2.550977 -1.580528 14 1 0 -0.064525 -2.550979 -1.580527 15 16 0 -2.042677 -0.000001 0.751651 16 1 0 -0.856116 1.042965 -2.160377 17 1 0 -0.856115 -1.042966 -2.160378 18 8 0 -3.159129 0.000001 -0.103029 19 8 0 -1.753429 0.000002 2.126002 --------------------------------------------------------------------- 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 2.832968 2.438224 1.346696 7 C 1.343718 2.486697 3.780923 4.218238 3.674706 8 C 2.486697 1.343718 2.441585 3.674706 4.218238 9 H 3.499502 2.187606 1.090252 2.129667 3.441857 10 H 3.962773 3.470646 2.134072 1.089219 2.184271 11 H 3.470646 3.962773 3.393807 2.184271 1.089219 12 H 2.187606 3.499502 3.923147 3.441857 2.129667 13 H 2.137437 3.487337 4.664362 4.878189 4.044316 14 H 3.487337 2.137437 2.702330 4.044316 4.878189 15 S 3.432287 3.432287 4.310506 4.971010 4.971010 16 H 2.144021 2.775098 4.223783 4.922032 4.602658 17 H 2.775098 2.144021 3.454123 4.602658 4.922032 18 O 4.171025 4.171025 5.280317 6.104683 6.104683 19 O 4.080980 4.080981 4.553406 4.946407 4.946406 6 7 8 9 10 6 C 0.000000 7 C 2.441585 0.000000 8 C 3.780923 2.941806 0.000000 9 H 3.923147 4.659008 2.637857 0.000000 10 H 3.393807 5.305221 4.573202 2.493032 0.000000 11 H 2.134072 4.573202 5.305221 4.305604 2.458081 12 H 1.090252 2.637857 4.659008 5.013268 4.305604 13 H 2.702330 1.080139 4.021898 5.614426 5.937255 14 H 4.664362 4.021898 1.080139 2.438096 4.765498 15 S 4.310506 3.393188 3.393189 4.772149 5.838683 16 H 3.454123 1.081224 2.702860 4.928345 6.006004 17 H 4.223783 2.702860 1.081224 3.719039 5.562796 18 O 5.280317 3.735516 3.735518 5.659743 7.026132 19 O 4.553405 4.327319 4.327321 4.995643 5.642644 11 12 13 14 15 11 H 0.000000 12 H 2.493032 0.000000 13 H 4.765498 2.438095 0.000000 14 H 5.937255 5.614426 5.101956 0.000000 15 S 5.838683 4.772149 3.982415 3.982415 0.000000 16 H 5.562796 3.719039 1.799150 3.725489 3.312946 17 H 6.006004 4.928345 3.725489 1.799150 3.312947 18 O 7.026131 5.659741 4.273996 4.273999 1.406037 19 O 5.642643 4.995641 4.806062 4.806065 1.404460 16 17 18 19 16 H 0.000000 17 H 2.085931 0.000000 18 O 3.259497 3.259500 0.000000 19 O 4.501777 4.501779 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): 1.4932046 0.5927410 0.5764092 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4019518417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124955543055E-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= 54 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 0.000172616 0.000004640 -0.000220283 2 6 0.000172632 -0.000004643 -0.000220308 3 6 0.000082761 0.000006917 -0.000087844 4 6 -0.000015676 -0.000004313 0.000031712 5 6 -0.000015668 0.000004314 0.000031696 6 6 0.000082759 -0.000006917 -0.000087827 7 6 0.000259650 -0.000006724 -0.000330640 8 6 0.000259640 0.000006727 -0.000330621 9 1 0.000007262 0.000000730 -0.000008282 10 1 -0.000010274 0.000001009 0.000008992 11 1 -0.000010274 -0.000001009 0.000008992 12 1 0.000007258 -0.000000731 -0.000008275 13 1 0.000021941 -0.000000473 -0.000029077 14 1 0.000021947 0.000000474 -0.000029085 15 16 -0.000459428 -0.000000020 0.000787152 16 1 0.000028803 -0.000000211 -0.000033778 17 1 0.000028796 0.000000208 -0.000033764 18 8 0.000018972 0.000000005 0.000106944 19 8 -0.000653715 0.000000015 0.000444295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787152 RMS 0.000188086 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 = 0.006553435 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 = 10.74840 # 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 0.869180 0.744102 -0.922428 2 6 0 0.869181 -0.744103 -0.922428 3 6 0 1.929950 -1.416475 -0.152409 4 6 0 2.869017 -0.729155 0.525335 5 6 0 2.869016 0.729155 0.525335 6 6 0 1.929949 1.416474 -0.152409 7 6 0 -0.047792 1.470844 -1.583141 8 6 0 -0.047791 -1.470845 -1.583140 9 1 0 1.917683 -2.506622 -0.160991 10 1 0 3.652672 -1.229034 1.093131 11 1 0 3.652672 1.229035 1.093131 12 1 0 1.917681 2.506622 -0.160990 13 1 0 -0.056440 2.550896 -1.591351 14 1 0 -0.056439 -2.550897 -1.591350 15 16 0 -2.047982 -0.000001 0.760750 16 1 0 -0.846237 1.042666 -2.173208 17 1 0 -0.846237 -1.042668 -2.173207 18 8 0 -3.159043 0.000001 -0.100945 19 8 0 -1.768692 0.000002 2.137208 --------------------------------------------------------------------- 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 C 1.343701 2.486638 3.780881 4.218226 3.674716 8 C 2.486638 1.343701 2.441599 3.674716 4.218226 9 H 3.499478 2.187605 1.090250 2.129664 3.441850 10 H 3.962773 3.470657 2.134075 1.089214 2.184265 11 H 3.470657 3.962773 3.393797 2.184265 1.089214 12 H 2.187605 3.499478 3.923125 3.441850 2.129664 13 H 2.137460 3.487298 4.664368 4.878257 4.044427 14 H 3.487298 2.137460 2.702444 4.044427 4.878257 15 S 3.449147 3.449147 4.320208 4.976340 4.976340 16 H 2.143886 2.774824 4.223531 4.921849 4.602557 17 H 2.774824 2.143886 3.454066 4.602557 4.921849 18 O 4.177930 4.177931 5.282698 6.104211 6.104211 19 O 4.107728 4.107729 4.574791 4.963683 4.963682 6 7 8 9 10 6 C 0.000000 7 C 2.441599 0.000000 8 C 3.780881 2.941689 0.000000 9 H 3.923125 4.658952 2.637883 0.000000 10 H 3.393797 5.305205 4.573219 2.493039 0.000000 11 H 2.134075 4.573219 5.305205 4.305594 2.458069 12 H 1.090250 2.637883 4.658952 5.013243 4.305594 13 H 2.702445 1.080118 4.021759 5.614408 5.937325 14 H 4.664368 4.021759 1.080118 2.438246 4.765634 15 S 4.320208 3.414377 3.414377 4.781135 5.841101 16 H 3.454066 1.081218 2.702487 4.928054 6.005812 17 H 4.223531 2.702487 1.081218 3.719063 5.562723 18 O 5.282696 3.747021 3.747022 5.662147 7.023945 19 O 4.574788 4.354982 4.354984 5.015401 5.656132 11 12 13 14 15 11 H 0.000000 12 H 2.493039 0.000000 13 H 4.765634 2.438246 0.000000 14 H 5.937325 5.614408 5.101793 0.000000 15 S 5.841101 4.781134 4.000711 4.000711 0.000000 16 H 5.562723 3.719063 1.799193 3.725055 3.337583 17 H 6.005812 4.928054 3.725055 1.799193 3.337582 18 O 7.023944 5.662144 4.284217 4.284220 1.406050 19 O 5.656130 5.015396 4.831254 4.831257 1.404506 16 17 18 19 16 H 0.000000 17 H 2.085333 0.000000 18 O 3.275743 3.275744 0.000000 19 O 4.529653 4.529654 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): 1.4853553 0.5909175 0.5735085 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1279836751 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125778096815E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-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=6.47D-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= 54 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 0.000165797 0.000004556 -0.000210591 2 6 0.000165781 -0.000004554 -0.000210568 3 6 0.000080069 0.000006740 -0.000085052 4 6 -0.000013943 -0.000004208 0.000027698 5 6 -0.000013952 0.000004205 0.000027715 6 6 0.000080069 -0.000006741 -0.000085067 7 6 0.000248823 -0.000006519 -0.000314678 8 6 0.000248835 0.000006516 -0.000314700 9 1 0.000007009 0.000000711 -0.000007986 10 1 -0.000009761 0.000000981 0.000008240 11 1 -0.000009762 -0.000000982 0.000008240 12 1 0.000007013 -0.000000711 -0.000007994 13 1 0.000021005 -0.000000456 -0.000027634 14 1 0.000020999 0.000000455 -0.000027626 15 16 -0.000442519 -0.000000002 0.000759136 16 1 0.000027683 -0.000000162 -0.000032065 17 1 0.000027690 0.000000164 -0.000032079 18 8 0.000025333 0.000000008 0.000101224 19 8 -0.000636170 -0.000000005 0.000423787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759136 RMS 0.000181073 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 = 0.006905498 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.99270 # 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 0.874609 0.744089 -0.929261 2 6 0 0.874609 -0.744090 -0.929261 3 6 0 1.932479 -1.416465 -0.155255 4 6 0 2.868769 -0.729155 0.526330 5 6 0 2.868769 0.729156 0.526330 6 6 0 1.932479 1.416465 -0.155256 7 6 0 -0.039819 1.470786 -1.593509 8 6 0 -0.039818 -1.470787 -1.593509 9 1 0 1.920410 -2.506610 -0.164123 10 1 0 3.650194 -1.229028 1.097188 11 1 0 3.650194 1.229029 1.097188 12 1 0 1.920410 2.506610 -0.164124 13 1 0 -0.048390 2.550817 -1.602047 14 1 0 -0.048389 -2.550818 -1.602047 15 16 0 -2.053286 -0.000001 0.769870 16 1 0 -0.836390 1.042378 -2.185927 17 1 0 -0.836389 -1.042380 -2.185928 18 8 0 -3.158811 0.000001 -0.098940 19 8 0 -1.784142 0.000002 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 C 1.343685 2.486579 3.780839 4.218215 3.674726 8 C 2.486579 1.343685 2.441614 3.674726 4.218215 9 H 3.499454 2.187605 1.090248 2.129660 3.441844 10 H 3.962772 3.470668 2.134079 1.089209 2.184259 11 H 3.470668 3.962772 3.393788 2.184259 1.089209 12 H 2.187605 3.499454 3.923103 3.441844 2.129660 13 H 2.137483 3.487259 4.664373 4.878322 4.044534 14 H 3.487259 2.137483 2.702555 4.044534 4.878322 15 S 3.466018 3.466018 4.329959 4.981727 4.981727 16 H 2.143759 2.774562 4.223289 4.921674 4.602461 17 H 2.774562 2.143759 3.454012 4.602461 4.921674 18 O 4.184684 4.184684 5.284958 6.103635 6.103635 19 O 4.134561 4.134562 4.596353 4.981200 4.981199 6 7 8 9 10 6 C 0.000000 7 C 2.441613 0.000000 8 C 3.780839 2.941573 0.000000 9 H 3.923103 4.658897 2.637909 0.000000 10 H 3.393788 5.305190 4.573236 2.493045 0.000000 11 H 2.134079 4.573236 5.305190 4.305583 2.458056 12 H 1.090248 2.637909 4.658897 5.013219 4.305583 13 H 2.702554 1.080098 4.021622 5.614389 5.937392 14 H 4.664373 4.021622 1.080098 2.438391 4.765766 15 S 4.329960 3.435523 3.435524 4.790166 5.843572 16 H 3.454012 1.081212 2.702127 4.927774 6.005628 17 H 4.223289 2.702127 1.081212 3.719087 5.562654 18 O 5.284957 3.758332 3.758334 5.664437 7.021666 19 O 4.596352 4.382661 4.382664 5.035331 5.669882 11 12 13 14 15 11 H 0.000000 12 H 2.493045 0.000000 13 H 4.765765 2.438391 0.000000 14 H 5.937392 5.614389 5.101634 0.000000 15 S 5.843572 4.790167 4.018988 4.018988 0.000000 16 H 5.562654 3.719087 1.799234 3.724637 3.362161 17 H 6.005628 4.927774 3.724637 1.799234 3.362162 18 O 7.021665 5.664435 4.294265 4.294268 1.406064 19 O 5.669881 5.035329 4.856471 4.856475 1.404555 16 17 18 19 16 H 0.000000 17 H 2.084758 0.000000 18 O 3.291763 3.291766 0.000000 19 O 4.557537 4.557539 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): 1.4776896 0.5890728 0.5706217 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8564863714 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126567996085E-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=6.48D-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= 54 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 0.000158877 0.000004439 -0.000200857 2 6 0.000158893 -0.000004442 -0.000200881 3 6 0.000077362 0.000006554 -0.000082265 4 6 -0.000012239 -0.000004086 0.000023860 5 6 -0.000012231 0.000004087 0.000023845 6 6 0.000077362 -0.000006554 -0.000082250 7 6 0.000237895 -0.000006293 -0.000298835 8 6 0.000237887 0.000006296 -0.000298818 9 1 0.000006766 0.000000692 -0.000007711 10 1 -0.000009249 0.000000954 0.000007505 11 1 -0.000009249 -0.000000953 0.000007506 12 1 0.000006762 -0.000000692 -0.000007704 13 1 0.000020050 -0.000000438 -0.000026193 14 1 0.000020057 0.000000439 -0.000026201 15 16 -0.000425487 -0.000000019 0.000731054 16 1 0.000026546 -0.000000122 -0.000030389 17 1 0.000026538 0.000000120 -0.000030375 18 8 0.000031777 0.000000005 0.000095550 19 8 -0.000618317 0.000000015 0.000403158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731054 RMS 0.000174041 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 = 0.007302392 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.23701 # 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 0.880030 0.744076 -0.936053 2 6 0 0.880031 -0.744076 -0.936053 3 6 0 1.935027 -1.416455 -0.158127 4 6 0 2.868566 -0.729156 0.527234 5 6 0 2.868565 0.729156 0.527234 6 6 0 1.935026 1.416455 -0.158126 7 6 0 -0.031880 1.470729 -1.603770 8 6 0 -0.031879 -1.470730 -1.603769 9 1 0 1.923157 -2.506598 -0.167275 10 1 0 3.647782 -1.229022 1.101099 11 1 0 3.647781 1.229022 1.101099 12 1 0 1.923155 2.506597 -0.167274 13 1 0 -0.040382 2.550739 -1.612616 14 1 0 -0.040381 -2.550740 -1.612615 15 16 0 -2.058587 -0.000001 0.779010 16 1 0 -0.826582 1.042101 -2.198525 17 1 0 -0.826582 -1.042103 -2.198524 18 8 0 -3.158422 0.000002 -0.097021 19 8 0 -1.799786 0.000003 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 C 1.343670 2.486521 3.780798 4.218205 3.674736 8 C 2.486521 1.343670 2.441628 3.674736 4.218205 9 H 3.499430 2.187604 1.090245 2.129658 3.441837 10 H 3.962771 3.470678 2.134083 1.089204 2.184252 11 H 3.470678 3.962771 3.393778 2.184252 1.089204 12 H 2.187604 3.499430 3.923081 3.441837 2.129658 13 H 2.137505 3.487220 4.664376 4.878385 4.044638 14 H 3.487220 2.137505 2.702661 4.044638 4.878385 15 S 3.482896 3.482896 4.339761 4.987173 4.987173 16 H 2.143637 2.774309 4.223057 4.921507 4.602370 17 H 2.774309 2.143637 3.453961 4.602370 4.921507 18 O 4.191266 4.191267 5.287088 6.102945 6.102945 19 O 4.161481 4.161482 4.618104 4.998969 4.998968 6 7 8 9 10 6 C 0.000000 7 C 2.441628 0.000000 8 C 3.780798 2.941459 0.000000 9 H 3.923081 4.658842 2.637935 0.000000 10 H 3.393778 5.305174 4.573253 2.493052 0.000000 11 H 2.134083 4.573253 5.305174 4.305573 2.458044 12 H 1.090245 2.637935 4.658842 5.013195 4.305573 13 H 2.702661 1.080080 4.021488 5.614369 5.937456 14 H 4.664376 4.021488 1.080080 2.438531 4.765892 15 S 4.339760 3.456621 3.456620 4.799246 5.846100 16 H 3.453961 1.081207 2.701779 4.927504 6.005452 17 H 4.223057 2.701779 1.081207 3.719110 5.562588 18 O 5.287086 3.769429 3.769431 5.666605 7.019288 19 O 4.618102 4.410355 4.410357 5.055447 5.683912 11 12 13 14 15 11 H 0.000000 12 H 2.493052 0.000000 13 H 4.765892 2.438531 0.000000 14 H 5.937456 5.614369 5.101479 0.000000 15 S 5.846100 4.799246 4.037239 4.037239 0.000000 16 H 5.562588 3.719110 1.799274 3.724233 3.386669 17 H 6.005452 4.927504 3.724233 1.799274 3.386668 18 O 7.019286 5.666602 4.304121 4.304125 1.406082 19 O 5.683910 5.055442 4.881713 4.881717 1.404606 16 17 18 19 16 H 0.000000 17 H 2.084204 0.000000 18 O 3.307532 3.307532 0.000000 19 O 4.585419 4.585419 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): 1.4702089 0.5872072 0.5677496 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5875396054 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127325156797E-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=6.49D-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= 54 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 0.000151904 0.000004335 -0.000191154 2 6 0.000151890 -0.000004332 -0.000191133 3 6 0.000074643 0.000006363 -0.000079427 4 6 -0.000010516 -0.000003974 0.000020116 5 6 -0.000010522 0.000003971 0.000020129 6 6 0.000074644 -0.000006363 -0.000079441 7 6 0.000226820 -0.000006072 -0.000283012 8 6 0.000226831 0.000006069 -0.000283032 9 1 0.000006515 0.000000673 -0.000007420 10 1 -0.000008730 0.000000926 0.000006793 11 1 -0.000008730 -0.000000926 0.000006791 12 1 0.000006518 -0.000000673 -0.000007427 13 1 0.000019103 -0.000000421 -0.000024782 14 1 0.000019096 0.000000421 -0.000024774 15 16 -0.000408345 -0.000000004 0.000702859 16 1 0.000025363 -0.000000081 -0.000028690 17 1 0.000025371 0.000000083 -0.000028705 18 8 0.000038293 0.000000007 0.000089926 19 8 -0.000600147 -0.000000002 0.000382384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702859 RMS 0.000166984 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 = 0.007754263 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.48131 # 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 0.885442 0.744062 -0.942799 2 6 0 0.885442 -0.744063 -0.942799 3 6 0 1.937594 -1.416446 -0.161022 4 6 0 2.868410 -0.729156 0.528043 5 6 0 2.868410 0.729156 0.528042 6 6 0 1.937594 1.416445 -0.161023 7 6 0 -0.023982 1.470672 -1.613916 8 6 0 -0.023981 -1.470674 -1.613916 9 1 0 1.925920 -2.506585 -0.170445 10 1 0 3.645442 -1.229015 1.104858 11 1 0 3.645442 1.229016 1.104857 12 1 0 1.925920 2.506585 -0.170447 13 1 0 -0.032420 2.550663 -1.623051 14 1 0 -0.032419 -2.550664 -1.623051 15 16 0 -2.063885 -0.000001 0.788172 16 1 0 -0.816828 1.041833 -2.210984 17 1 0 -0.816826 -1.041835 -2.210985 18 8 0 -3.157859 0.000002 -0.095197 19 8 0 -1.815636 0.000002 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 C 1.343656 2.486464 3.780758 4.218194 3.674747 8 C 2.486464 1.343656 2.441643 3.674747 4.218194 9 H 3.499405 2.187603 1.090243 2.129655 3.441830 10 H 3.962768 3.470688 2.134087 1.089199 2.184246 11 H 3.470688 3.962768 3.393768 2.184246 1.089199 12 H 2.187603 3.499405 3.923060 3.441830 2.129655 13 H 2.137526 3.487181 4.664379 4.878445 4.044738 14 H 3.487181 2.137526 2.702763 4.044738 4.878445 15 S 3.499774 3.499774 4.349611 4.992682 4.992682 16 H 2.143522 2.774066 4.222833 4.921346 4.602283 17 H 2.774066 2.143521 3.453913 4.602283 4.921346 18 O 4.197659 4.197660 5.289073 6.102132 6.102132 19 O 4.188490 4.188491 4.640052 5.017006 5.017006 6 7 8 9 10 6 C 0.000000 7 C 2.441643 0.000000 8 C 3.780758 2.941346 0.000000 9 H 3.923060 4.658788 2.637960 0.000000 10 H 3.393768 5.305160 4.573270 2.493058 0.000000 11 H 2.134087 4.573270 5.305160 4.305563 2.458032 12 H 1.090243 2.637960 4.658788 5.013171 4.305563 13 H 2.702763 1.080062 4.021355 5.614349 5.937518 14 H 4.664379 4.021355 1.080062 2.438667 4.766015 15 S 4.349612 3.477659 3.477659 4.808373 5.848690 16 H 3.453913 1.081202 2.701442 4.927245 6.005282 17 H 4.222833 2.701442 1.081202 3.719133 5.562526 18 O 5.289072 3.780286 3.780289 5.668637 7.016802 19 O 4.640051 4.438058 4.438061 5.075754 5.698238 11 12 13 14 15 11 H 0.000000 12 H 2.493058 0.000000 13 H 4.766015 2.438667 0.000000 14 H 5.937518 5.614349 5.101326 0.000000 15 S 5.848691 4.808375 4.055457 4.055457 0.000000 16 H 5.562526 3.719133 1.799313 3.723842 3.411086 17 H 6.005282 4.927245 3.723842 1.799313 3.411087 18 O 7.016802 5.668635 4.313766 4.313770 1.406101 19 O 5.698238 5.075752 4.906977 4.906980 1.404659 16 17 18 19 16 H 0.000000 17 H 2.083668 0.000000 18 O 3.323010 3.323014 0.000000 19 O 4.613281 4.613284 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): 1.4629152 0.5853211 0.5648929 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3212298392 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128049483189E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-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= 54 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 0.000144831 0.000004210 -0.000181402 2 6 0.000144846 -0.000004213 -0.000181424 3 6 0.000071905 0.000006165 -0.000076581 4 6 -0.000008779 -0.000003853 0.000016514 5 6 -0.000008773 0.000003854 0.000016501 6 6 0.000071904 -0.000006165 -0.000076566 7 6 0.000215638 -0.000005827 -0.000267272 8 6 0.000215630 0.000005831 -0.000267256 9 1 0.000006271 0.000000652 -0.000007142 10 1 -0.000008205 0.000000895 0.000006094 11 1 -0.000008206 -0.000000895 0.000006096 12 1 0.000006267 -0.000000652 -0.000007135 13 1 0.000018135 -0.000000405 -0.000023367 14 1 0.000018142 0.000000405 -0.000023375 15 16 -0.000391166 -0.000000023 0.000674560 16 1 0.000024168 -0.000000048 -0.000027033 17 1 0.000024161 0.000000046 -0.000027019 18 8 0.000044880 0.000000007 0.000084361 19 8 -0.000581650 0.000000016 0.000361447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674560 RMS 0.000159908 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 = 0.008271682 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.72562 # 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 0.890841 0.744049 -0.949496 2 6 0 0.890842 -0.744049 -0.949496 3 6 0 1.940183 -1.416436 -0.163945 4 6 0 2.868309 -0.729156 0.528751 5 6 0 2.868308 0.729156 0.528751 6 6 0 1.940182 1.416436 -0.163945 7 6 0 -0.016132 1.470617 -1.623941 8 6 0 -0.016131 -1.470618 -1.623941 9 1 0 1.928705 -2.506573 -0.173639 10 1 0 3.643184 -1.229009 1.108456 11 1 0 3.643183 1.229010 1.108456 12 1 0 1.928703 2.506573 -0.173638 13 1 0 -0.024511 2.550588 -1.633347 14 1 0 -0.024510 -2.550589 -1.633347 15 16 0 -2.069177 -0.000002 0.797357 16 1 0 -0.807136 1.041575 -2.223295 17 1 0 -0.807136 -1.041576 -2.223294 18 8 0 -3.157107 0.000002 -0.093477 19 8 0 -1.831705 0.000003 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 C 1.343643 2.486408 3.780718 4.218184 3.674757 8 C 2.486408 1.343643 2.441657 3.674757 4.218184 9 H 3.499380 2.187602 1.090241 2.129653 3.441824 10 H 3.962765 3.470697 2.134091 1.089193 2.184239 11 H 3.470697 3.962765 3.393758 2.184239 1.089193 12 H 2.187602 3.499380 3.923038 3.441824 2.129653 13 H 2.137547 3.487142 4.664381 4.878503 4.044835 14 H 3.487142 2.137547 2.702862 4.044835 4.878503 15 S 3.516648 3.516648 4.359514 4.998258 4.998258 16 H 2.143411 2.773832 4.222618 4.921192 4.602201 17 H 2.773832 2.143411 3.453867 4.602201 4.921192 18 O 4.203839 4.203840 5.290901 6.101187 6.101186 19 O 4.215590 4.215591 4.662210 5.035329 5.035328 6 7 8 9 10 6 C 0.000000 7 C 2.441657 0.000000 8 C 3.780718 2.941235 0.000000 9 H 3.923038 4.658735 2.637985 0.000000 10 H 3.393758 5.305145 4.573286 2.493065 0.000000 11 H 2.134091 4.573286 5.305145 4.305553 2.458019 12 H 1.090241 2.637985 4.658735 5.013147 4.305553 13 H 2.702862 1.080045 4.021226 5.614328 5.937577 14 H 4.664381 4.021226 1.080045 2.438797 4.766134 15 S 4.359514 3.498628 3.498627 4.817551 5.851351 16 H 3.453867 1.081198 2.701116 4.926994 6.005119 17 H 4.222618 2.701116 1.081198 3.719157 5.562466 18 O 5.290899 3.790878 3.790881 5.670523 7.014205 19 O 4.662207 4.465766 4.465769 5.096268 5.712885 11 12 13 14 15 11 H 0.000000 12 H 2.493065 0.000000 13 H 4.766134 2.438797 0.000000 14 H 5.937577 5.614328 5.101177 0.000000 15 S 5.851351 4.817551 4.073633 4.073633 0.000000 16 H 5.562466 3.719157 1.799350 3.723464 3.435400 17 H 6.005119 4.926994 3.723464 1.799350 3.435398 18 O 7.014203 5.670519 4.323176 4.323180 1.406121 19 O 5.712883 5.096262 4.932258 4.932263 1.404713 16 17 18 19 16 H 0.000000 17 H 2.083151 0.000000 18 O 3.338168 3.338169 0.000000 19 O 4.641113 4.641114 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): 1.4558109 0.5834146 0.5620523 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0576483631 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128740914172E-01 A.U. after 11 cycles NFock= 10 Conv=0.85D-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= 54 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 0.000137712 0.000004081 -0.000171680 2 6 0.000137700 -0.000004078 -0.000171661 3 6 0.000069157 0.000005951 -0.000073673 4 6 -0.000006996 -0.000003728 0.000012997 5 6 -0.000007002 0.000003726 0.000013010 6 6 0.000069157 -0.000005951 -0.000073687 7 6 0.000204340 -0.000005578 -0.000251569 8 6 0.000204352 0.000005575 -0.000251590 9 1 0.000006018 0.000000631 -0.000006850 10 1 -0.000007668 0.000000863 0.000005416 11 1 -0.000007668 -0.000000864 0.000005414 12 1 0.000006023 -0.000000630 -0.000006857 13 1 0.000017175 -0.000000387 -0.000021980 14 1 0.000017169 0.000000387 -0.000021973 15 16 -0.000374006 -0.000000005 0.000646168 16 1 0.000022934 -0.000000014 -0.000025357 17 1 0.000022941 0.000000016 -0.000025371 18 8 0.000051516 0.000000009 0.000078888 19 8 -0.000562853 -0.000000003 0.000340355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646168 RMS 0.000152821 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 = 0.008865197 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.96992 # 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 0.896224 0.744035 -0.956139 2 6 0 0.896224 -0.744036 -0.956139 3 6 0 1.942795 -1.416427 -0.166895 4 6 0 2.868267 -0.729155 0.529353 5 6 0 2.868267 0.729156 0.529352 6 6 0 1.942795 1.416426 -0.166896 7 6 0 -0.008338 1.470563 -1.633835 8 6 0 -0.008336 -1.470564 -1.633836 9 1 0 1.931510 -2.506561 -0.176854 10 1 0 3.641016 -1.229003 1.111883 11 1 0 3.641016 1.229004 1.111882 12 1 0 1.931510 2.506561 -0.176855 13 1 0 -0.016663 2.550515 -1.643497 14 1 0 -0.016662 -2.550517 -1.643497 15 16 0 -2.074463 -0.000002 0.806566 16 1 0 -0.797523 1.041325 -2.235438 17 1 0 -0.797521 -1.041327 -2.235439 18 8 0 -3.156150 0.000002 -0.091873 19 8 0 -1.848004 0.000003 2.192961 --------------------------------------------------------------------- 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 C 1.343631 2.486353 3.780679 4.218174 3.674768 8 C 2.486353 1.343631 2.441671 3.674768 4.218174 9 H 3.499354 2.187601 1.090239 2.129651 3.441817 10 H 3.962762 3.470705 2.134094 1.089188 2.184232 11 H 3.470705 3.962762 3.393749 2.184232 1.089188 12 H 2.187601 3.499354 3.923017 3.441817 2.129651 13 H 2.137567 3.487104 4.664382 4.878559 4.044929 14 H 3.487104 2.137567 2.702958 4.044929 4.878559 15 S 3.533511 3.533511 4.369468 5.003908 5.003908 16 H 2.143306 2.773607 4.222410 4.921045 4.602122 17 H 2.773607 2.143306 3.453825 4.602122 4.921045 18 O 4.209783 4.209785 5.292555 6.100098 6.100097 19 O 4.242783 4.242784 4.684587 5.053957 5.053956 6 7 8 9 10 6 C 0.000000 7 C 2.441671 0.000000 8 C 3.780679 2.941126 0.000000 9 H 3.923017 4.658682 2.638009 0.000000 10 H 3.393749 5.305130 4.573303 2.493072 0.000000 11 H 2.134094 4.573303 5.305130 4.305543 2.458007 12 H 1.090239 2.638009 4.658682 5.013123 4.305543 13 H 2.702958 1.080028 4.021100 5.614307 5.937634 14 H 4.664382 4.021100 1.080028 2.438923 4.766249 15 S 4.369469 3.519516 3.519516 4.826777 5.854090 16 H 3.453825 1.081195 2.700801 4.926752 6.004962 17 H 4.222410 2.700801 1.081195 3.719180 5.562410 18 O 5.292554 3.801174 3.801177 5.672246 7.011487 19 O 4.684585 4.493472 4.493475 5.116993 5.727873 11 12 13 14 15 11 H 0.000000 12 H 2.493072 0.000000 13 H 4.766249 2.438923 0.000000 14 H 5.937634 5.614307 5.101032 0.000000 15 S 5.854091 4.826779 4.091759 4.091758 0.000000 16 H 5.562410 3.719180 1.799386 3.723099 3.459585 17 H 6.004962 4.926752 3.723099 1.799386 3.459586 18 O 7.011487 5.672243 4.332325 4.332329 1.406143 19 O 5.727872 5.116991 4.957553 4.957558 1.404768 16 17 18 19 16 H 0.000000 17 H 2.082651 0.000000 18 O 3.352961 3.352965 0.000000 19 O 4.668895 4.668898 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): 1.4488994 0.5814879 0.5592287 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7968967478 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129399443800E-01 A.U. after 11 cycles NFock= 10 Conv=0.82D-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= 54 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 0.000130520 0.000003939 -0.000161922 2 6 0.000130536 -0.000003942 -0.000161946 3 6 0.000066396 0.000005726 -0.000070760 4 6 -0.000005177 -0.000003596 0.000009611 5 6 -0.000005172 0.000003597 0.000009599 6 6 0.000066397 -0.000005726 -0.000070747 7 6 0.000192981 -0.000005311 -0.000235996 8 6 0.000192973 0.000005315 -0.000235980 9 1 0.000005775 0.000000607 -0.000006569 10 1 -0.000007119 0.000000829 0.000004753 11 1 -0.000007119 -0.000000829 0.000004755 12 1 0.000005770 -0.000000608 -0.000006561 13 1 0.000016200 -0.000000369 -0.000020594 14 1 0.000016206 0.000000369 -0.000020601 15 16 -0.000356914 -0.000000026 0.000617709 16 1 0.000021694 0.000000013 -0.000023727 17 1 0.000021687 -0.000000016 -0.000023713 18 8 0.000058169 0.000000008 0.000073567 19 8 -0.000543805 0.000000018 0.000319122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617709 RMS 0.000145739 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 = 0.009551762 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.21422 # 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 0.901585 0.744022 -0.962723 2 6 0 0.901585 -0.744022 -0.962724 3 6 0 1.945432 -1.416417 -0.169876 4 6 0 2.868293 -0.729155 0.529841 5 6 0 2.868293 0.729155 0.529841 6 6 0 1.945431 1.416417 -0.169875 7 6 0 -0.000607 1.470510 -1.643589 8 6 0 -0.000607 -1.470511 -1.643589 9 1 0 1.934341 -2.506549 -0.180095 10 1 0 3.638954 -1.228997 1.115126 11 1 0 3.638953 1.228997 1.115127 12 1 0 1.934338 2.506549 -0.180094 13 1 0 -0.008883 2.550445 -1.653492 14 1 0 -0.008882 -2.550446 -1.653492 15 16 0 -2.079742 -0.000002 0.815800 16 1 0 -0.787999 1.041084 -2.247399 17 1 0 -0.787999 -1.041085 -2.247398 18 8 0 -3.154969 0.000002 -0.090395 19 8 0 -1.864551 0.000004 2.204045 --------------------------------------------------------------------- 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 C 1.343620 2.486299 3.780641 4.218165 3.674778 8 C 2.486299 1.343620 2.441685 3.674778 4.218165 9 H 3.499329 2.187600 1.090237 2.129649 3.441811 10 H 3.962758 3.470713 2.134098 1.089183 2.184225 11 H 3.470713 3.962758 3.393739 2.184225 1.089183 12 H 2.187600 3.499329 3.922995 3.441811 2.129649 13 H 2.137587 3.487066 4.664382 4.878613 4.045019 14 H 3.487066 2.137587 2.703051 4.045019 4.878613 15 S 3.550355 3.550355 4.379476 5.009639 5.009639 16 H 2.143206 2.773390 4.222211 4.920902 4.602047 17 H 2.773390 2.143206 3.453784 4.602047 4.920902 18 O 4.215466 4.215467 5.294021 6.098857 6.098856 19 O 4.270069 4.270071 4.707199 5.072913 5.072911 6 7 8 9 10 6 C 0.000000 7 C 2.441685 0.000000 8 C 3.780641 2.941020 0.000000 9 H 3.922995 4.658630 2.638032 0.000000 10 H 3.393739 5.305116 4.573318 2.493079 0.000000 11 H 2.134098 4.573319 5.305116 4.305533 2.457994 12 H 1.090237 2.638032 4.658630 5.013098 4.305533 13 H 2.703051 1.080012 4.020976 5.614286 5.937688 14 H 4.664382 4.020976 1.080012 2.439045 4.766360 15 S 4.379476 3.540311 3.540310 4.836056 5.856919 16 H 3.453784 1.081193 2.700496 4.926518 6.004811 17 H 4.222210 2.700496 1.081193 3.719202 5.562355 18 O 5.294019 3.811142 3.811145 5.673793 7.008646 19 O 4.707195 4.521168 4.521171 5.137948 5.743235 11 12 13 14 15 11 H 0.000000 12 H 2.493079 0.000000 13 H 4.766360 2.439045 0.000000 14 H 5.937688 5.614286 5.100891 0.000000 15 S 5.856919 4.836056 4.109822 4.109821 0.000000 16 H 5.562355 3.719202 1.799422 3.722746 3.483626 17 H 6.004811 4.926518 3.722746 1.799422 3.483624 18 O 7.008644 5.673789 4.341185 4.341190 1.406167 19 O 5.743233 5.137942 4.982855 4.982860 1.404825 16 17 18 19 16 H 0.000000 17 H 2.082169 0.000000 18 O 3.367353 3.367354 0.000000 19 O 4.696613 4.696614 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): 1.4421846 0.5795410 0.5564227 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5390865980 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130025148167E-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=6.53D-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= 54 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 0.000123333 0.000003793 -0.000152250 2 6 0.000123317 -0.000003790 -0.000152227 3 6 0.000063639 0.000005483 -0.000067801 4 6 -0.000003296 -0.000003444 0.000006323 5 6 -0.000003301 0.000003442 0.000006335 6 6 0.000063637 -0.000005484 -0.000067812 7 6 0.000181563 -0.000005038 -0.000220518 8 6 0.000181574 0.000005035 -0.000220538 9 1 0.000005523 0.000000583 -0.000006272 10 1 -0.000006559 0.000000792 0.000004115 11 1 -0.000006559 -0.000000792 0.000004114 12 1 0.000005527 -0.000000583 -0.000006279 13 1 0.000015236 -0.000000351 -0.000019237 14 1 0.000015230 0.000000351 -0.000019230 15 16 -0.000339998 -0.000000008 0.000589263 16 1 0.000020422 0.000000043 -0.000022084 17 1 0.000020429 -0.000000040 -0.000022098 18 8 0.000064814 0.000000009 0.000068428 19 8 -0.000524531 0.000000000 0.000297766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589263 RMS 0.000138685 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 = 0.010347953 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.45853 # 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 0.906921 0.744008 -0.969243 2 6 0 0.906921 -0.744009 -0.969242 3 6 0 1.948097 -1.416408 -0.172885 4 6 0 2.868396 -0.729154 0.530208 5 6 0 2.868396 0.729155 0.530208 6 6 0 1.948096 1.416407 -0.172886 7 6 0 0.007048 1.470458 -1.653190 8 6 0 0.007049 -1.470459 -1.653190 9 1 0 1.937195 -2.506537 -0.183358 10 1 0 3.637010 -1.228990 1.118174 11 1 0 3.637010 1.228991 1.118173 12 1 0 1.937195 2.506537 -0.183359 13 1 0 -0.001182 2.550376 -1.663321 14 1 0 -0.001180 -2.550378 -1.663321 15 16 0 -2.085012 -0.000002 0.825059 16 1 0 -0.778585 1.040851 -2.259156 17 1 0 -0.778583 -1.040853 -2.259157 18 8 0 -3.153545 0.000003 -0.089058 19 8 0 -1.881359 0.000003 2.215101 --------------------------------------------------------------------- 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 C 1.343609 2.486246 3.780604 4.218155 3.674788 8 C 2.486246 1.343609 2.441698 3.674788 4.218155 9 H 3.499304 2.187598 1.090234 2.129648 3.441804 10 H 3.962754 3.470720 2.134101 1.089177 2.184217 11 H 3.470720 3.962754 3.393729 2.184217 1.089177 12 H 2.187598 3.499304 3.922974 3.441804 2.129648 13 H 2.137606 3.487029 4.664382 4.878665 4.045107 14 H 3.487029 2.137606 2.703140 4.045107 4.878665 15 S 3.567174 3.567173 4.389540 5.015461 5.015462 16 H 2.143110 2.773180 4.222018 4.920766 4.601975 17 H 2.773180 2.143110 3.453745 4.601975 4.920766 18 O 4.220859 4.220861 5.295280 6.097453 6.097453 19 O 4.297452 4.297453 4.730056 5.092220 5.092220 6 7 8 9 10 6 C 0.000000 7 C 2.441698 0.000000 8 C 3.780604 2.940917 0.000000 9 H 3.922974 4.658580 2.638054 0.000000 10 H 3.393729 5.305101 4.573334 2.493087 0.000000 11 H 2.134101 4.573334 5.305101 4.305523 2.457981 12 H 1.090234 2.638054 4.658580 5.013074 4.305523 13 H 2.703140 1.079997 4.020857 5.614265 5.937741 14 H 4.664382 4.020857 1.079997 2.439162 4.766467 15 S 4.389541 3.560995 3.560995 4.845387 5.859851 16 H 3.453745 1.081192 2.700203 4.926293 6.004666 17 H 4.222018 2.700202 1.081192 3.719224 5.562304 18 O 5.295279 3.820746 3.820750 5.675145 7.005674 19 O 4.730054 4.548845 4.548849 5.159138 5.758999 11 12 13 14 15 11 H 0.000000 12 H 2.493087 0.000000 13 H 4.766467 2.439162 0.000000 14 H 5.937741 5.614265 5.100754 0.000000 15 S 5.859852 4.845389 4.127809 4.127809 0.000000 16 H 5.562304 3.719224 1.799456 3.722405 3.507493 17 H 6.004666 4.926293 3.722405 1.799456 3.507494 18 O 7.005673 5.675143 4.349725 4.349730 1.406191 19 O 5.758997 5.159135 5.008156 5.008161 1.404882 16 17 18 19 16 H 0.000000 17 H 2.081703 0.000000 18 O 3.381291 3.381295 0.000000 19 O 4.724240 4.724244 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 0.5775739 0.5536353 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2843435638 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130618201621E-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=6.54D-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= 54 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 0.000116123 0.000003624 -0.000142581 2 6 0.000116138 -0.000003627 -0.000142605 3 6 0.000060886 0.000005227 -0.000064855 4 6 -0.000001374 -0.000003290 0.000003178 5 6 -0.000001369 0.000003291 0.000003167 6 6 0.000060888 -0.000005227 -0.000064844 7 6 0.000170156 -0.000004741 -0.000205248 8 6 0.000170149 0.000004744 -0.000205232 9 1 0.000005280 0.000000555 -0.000005988 10 1 -0.000005987 0.000000754 0.000003499 11 1 -0.000005987 -0.000000754 0.000003500 12 1 0.000005276 -0.000000556 -0.000005981 13 1 0.000014264 -0.000000331 -0.000017887 14 1 0.000014270 0.000000331 -0.000017894 15 16 -0.000323338 -0.000000029 0.000560892 16 1 0.000019150 0.000000061 -0.000020495 17 1 0.000019145 -0.000000064 -0.000020483 18 8 0.000071423 0.000000010 0.000063545 19 8 -0.000505093 0.000000019 0.000276311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560892 RMS 0.000131682 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 = 0.011280478 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.70283 # 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 0.912226 0.743994 -0.975689 2 6 0 0.912226 -0.743995 -0.975689 3 6 0 1.950792 -1.416398 -0.175927 4 6 0 2.868587 -0.729154 0.530444 5 6 0 2.868586 0.729154 0.530444 6 6 0 1.950791 1.416398 -0.175926 7 6 0 0.014619 1.470408 -1.662624 8 6 0 0.014619 -1.470410 -1.662625 9 1 0 1.940080 -2.506525 -0.186650 10 1 0 3.635201 -1.228984 1.121009 11 1 0 3.635200 1.228985 1.121009 12 1 0 1.940078 2.506525 -0.186649 13 1 0 0.006431 2.550310 -1.672971 14 1 0 0.006433 -2.550311 -1.672971 15 16 0 -2.090273 -0.000003 0.834343 16 1 0 -0.769293 1.040627 -2.270690 17 1 0 -0.769293 -1.040628 -2.270690 18 8 0 -3.151857 0.000003 -0.087873 19 8 0 -1.898446 0.000004 2.226124 --------------------------------------------------------------------- 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 C 1.343598 2.486195 3.780567 4.218146 3.674798 8 C 2.486195 1.343598 2.441711 3.674798 4.218146 9 H 3.499278 2.187596 1.090232 2.129647 3.441797 10 H 3.962749 3.470727 2.134104 1.089171 2.184209 11 H 3.470727 3.962749 3.393718 2.184209 1.089171 12 H 2.187596 3.499278 3.922953 3.441797 2.129647 13 H 2.137625 3.486992 4.664382 4.878714 4.045192 14 H 3.486992 2.137625 2.703226 4.045192 4.878714 15 S 3.583956 3.583956 4.399662 5.021385 5.021385 16 H 2.143018 2.772979 4.221833 4.920635 4.601906 17 H 2.772979 2.143018 3.453708 4.601906 4.920635 18 O 4.225933 4.225935 5.296317 6.095878 6.095877 19 O 4.324928 4.324930 4.753176 5.111908 5.111906 6 7 8 9 10 6 C 0.000000 7 C 2.441711 0.000000 8 C 3.780567 2.940818 0.000000 9 H 3.922953 4.658530 2.638074 0.000000 10 H 3.393718 5.305087 4.573348 2.493094 0.000000 11 H 2.134104 4.573348 5.305087 4.305512 2.457969 12 H 1.090232 2.638075 4.658530 5.013050 4.305512 13 H 2.703226 1.079983 4.020741 5.614244 5.937790 14 H 4.664382 4.020741 1.079983 2.439274 4.766570 15 S 4.399663 3.581553 3.581551 4.854773 5.862902 16 H 3.453708 1.081191 2.699920 4.926075 6.004526 17 H 4.221833 2.699920 1.081191 3.719245 5.562254 18 O 5.296314 3.829948 3.829951 5.676290 7.002568 19 O 4.753172 4.576491 4.576494 5.180584 5.775201 11 12 13 14 15 11 H 0.000000 12 H 2.493094 0.000000 13 H 4.766570 2.439274 0.000000 14 H 5.937790 5.614244 5.100622 0.000000 15 S 5.862903 4.854774 4.145707 4.145705 0.000000 16 H 5.562254 3.719245 1.799489 3.722077 3.531165 17 H 6.004525 4.926075 3.722077 1.799489 3.531163 18 O 7.002566 5.676285 4.357911 4.357917 1.406216 19 O 5.775198 5.180578 5.033444 5.033450 1.404939 16 17 18 19 16 H 0.000000 17 H 2.081255 0.000000 18 O 3.394731 3.394733 0.000000 19 O 4.751759 4.751761 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): 1.4293658 0.5755865 0.5508672 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0328073454 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131178890368E-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=6.55D-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= 54 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 0.000108979 0.000003452 -0.000133053 2 6 0.000108965 -0.000003450 -0.000133032 3 6 0.000058152 0.000004949 -0.000061885 4 6 0.000000610 -0.000003107 0.000000148 5 6 0.000000605 0.000003105 0.000000159 6 6 0.000058150 -0.000004949 -0.000061895 7 6 0.000158772 -0.000004438 -0.000190160 8 6 0.000158784 0.000004435 -0.000190181 9 1 0.000005034 0.000000529 -0.000005693 10 1 -0.000005402 0.000000711 0.000002908 11 1 -0.000005403 -0.000000711 0.000002907 12 1 0.000005038 -0.000000529 -0.000005699 13 1 0.000013304 -0.000000311 -0.000016566 14 1 0.000013299 0.000000310 -0.000016560 15 16 -0.000307012 -0.000000010 0.000532683 16 1 0.000017860 0.000000081 -0.000018914 17 1 0.000017866 -0.000000078 -0.000018926 18 8 0.000077956 0.000000009 0.000058981 19 8 -0.000485557 0.000000002 0.000254776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532683 RMS 0.000124756 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 = 0.012376055 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 = 12.94713 # 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 0.917495 0.743981 -0.982054 2 6 0 0.917496 -0.743982 -0.982054 3 6 0 1.953522 -1.416389 -0.179001 4 6 0 2.868876 -0.729153 0.530540 5 6 0 2.868876 0.729153 0.530540 6 6 0 1.953521 1.416389 -0.179001 7 6 0 0.022091 1.470360 -1.671876 8 6 0 0.022092 -1.470362 -1.671877 9 1 0 1.942995 -2.506513 -0.189966 10 1 0 3.633545 -1.228978 1.123615 11 1 0 3.633545 1.228978 1.123614 12 1 0 1.942995 2.506513 -0.189967 13 1 0 0.013943 2.550247 -1.682426 14 1 0 0.013945 -2.550248 -1.682427 15 16 0 -2.095524 -0.000003 0.843650 16 1 0 -0.760149 1.040411 -2.281974 17 1 0 -0.760146 -1.040412 -2.281976 18 8 0 -3.149882 0.000003 -0.086855 19 8 0 -1.915831 0.000004 2.237107 --------------------------------------------------------------------- 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 C 1.343589 2.486145 3.780532 4.218137 3.674807 8 C 2.486145 1.343589 2.441723 3.674807 4.218137 9 H 3.499252 2.187594 1.090230 2.129646 3.441791 10 H 3.962744 3.470733 2.134107 1.089165 2.184201 11 H 3.470733 3.962744 3.393708 2.184201 1.089165 12 H 2.187594 3.499252 3.922931 3.441791 2.129646 13 H 2.137644 3.486957 4.664381 4.878762 4.045273 14 H 3.486957 2.137644 2.703309 4.045273 4.878762 15 S 3.600693 3.600692 4.409845 5.027421 5.027422 16 H 2.142930 2.772785 4.221654 4.920509 4.601840 17 H 2.772785 2.142930 3.453673 4.601840 4.920509 18 O 4.230655 4.230657 5.297112 6.094120 6.094119 19 O 4.352498 4.352500 4.776572 5.132004 5.132003 6 7 8 9 10 6 C 0.000000 7 C 2.441723 0.000000 8 C 3.780532 2.940722 0.000000 9 H 3.922931 4.658482 2.638094 0.000000 10 H 3.393708 5.305073 4.573362 2.493101 0.000000 11 H 2.134107 4.573361 5.305073 4.305502 2.457956 12 H 1.090230 2.638094 4.658482 5.013026 4.305502 13 H 2.703309 1.079968 4.020630 5.614223 5.937838 14 H 4.664381 4.020630 1.079968 2.439382 4.766669 15 S 4.409847 3.601962 3.601962 4.864215 5.866088 16 H 3.453673 1.081191 2.699648 4.925866 6.004391 17 H 4.221654 2.699648 1.081191 3.719265 5.562206 18 O 5.297109 3.838705 3.838710 5.677205 6.999323 19 O 4.776569 4.604089 4.604094 5.202293 5.791877 11 12 13 14 15 11 H 0.000000 12 H 2.493101 0.000000 13 H 4.766669 2.439382 0.000000 14 H 5.937838 5.614223 5.100494 0.000000 15 S 5.866090 4.864218 4.163494 4.163493 0.000000 16 H 5.562206 3.719265 1.799522 3.721761 3.554604 17 H 6.004391 4.925866 3.721761 1.799522 3.554606 18 O 6.999322 5.677202 4.365705 4.365711 1.406241 19 O 5.791876 5.202290 5.058706 5.058712 1.404995 16 17 18 19 16 H 0.000000 17 H 2.080823 0.000000 18 O 3.407612 3.407618 0.000000 19 O 4.779136 4.779141 2.631289 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4232748 0.5735786 0.5481193 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7846378003 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131707618996E-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= 54 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 0.000101858 0.000003251 -0.000123603 2 6 0.000101873 -0.000003254 -0.000123627 3 6 0.000055470 0.000004650 -0.000058937 4 6 0.000002619 -0.000002926 -0.000002726 5 6 0.000002625 0.000002927 -0.000002737 6 6 0.000055470 -0.000004650 -0.000058925 7 6 0.000147487 -0.000004123 -0.000175379 8 6 0.000147481 0.000004126 -0.000175364 9 1 0.000004796 0.000000497 -0.000005408 10 1 -0.000004809 0.000000667 0.000002344 11 1 -0.000004808 -0.000000666 0.000002346 12 1 0.000004793 -0.000000497 -0.000005401 13 1 0.000012352 -0.000000288 -0.000015267 14 1 0.000012357 0.000000289 -0.000015274 15 16 -0.000291097 -0.000000016 0.000504675 16 1 0.000016576 0.000000096 -0.000017384 17 1 0.000016571 -0.000000098 -0.000017373 18 8 0.000084365 0.000000003 0.000054801 19 8 -0.000465980 0.000000013 0.000233239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504675 RMS 0.000117932 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 = 0.013656954 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 = 13.19143 # 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 0.922722 0.743968 -0.988328 2 6 0 0.922723 -0.743968 -0.988329 3 6 0 1.956290 -1.416379 -0.182110 4 6 0 2.869278 -0.729152 0.530484 5 6 0 2.869278 0.729153 0.530484 6 6 0 1.956289 1.416379 -0.182109 7 6 0 0.029452 1.470315 -1.680928 8 6 0 0.029453 -1.470316 -1.680928 9 1 0 1.945947 -2.506501 -0.193313 10 1 0 3.632066 -1.228971 1.125971 11 1 0 3.632065 1.228972 1.125972 12 1 0 1.945945 2.506501 -0.193311 13 1 0 0.021341 2.550186 -1.691670 14 1 0 0.021343 -2.550187 -1.691671 15 16 0 -2.100764 -0.000003 0.852980 16 1 0 -0.751168 1.040204 -2.292984 17 1 0 -0.751168 -1.040205 -2.292984 18 8 0 -3.147599 0.000004 -0.086020 19 8 0 -1.933533 0.000005 2.248044 --------------------------------------------------------------------- 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 C 1.343579 2.486097 3.780498 4.218129 3.674816 8 C 2.486097 1.343579 2.441734 3.674816 4.218129 9 H 3.499226 2.187592 1.090228 2.129645 3.441784 10 H 3.962738 3.470739 2.134109 1.089159 2.184193 11 H 3.470739 3.962738 3.393697 2.184193 1.089159 12 H 2.187592 3.499226 3.922910 3.441784 2.129645 13 H 2.137662 3.486922 4.664380 4.878809 4.045352 14 H 3.486922 2.137662 2.703389 4.045352 4.878809 15 S 3.617372 3.617371 4.420093 5.033586 5.033586 16 H 2.142846 2.772599 4.221483 4.920389 4.601777 17 H 2.772599 2.142846 3.453639 4.601777 4.920389 18 O 4.234992 4.234994 5.297646 6.092172 6.092171 19 O 4.380158 4.380160 4.800262 5.152542 5.152539 6 7 8 9 10 6 C 0.000000 7 C 2.441734 0.000000 8 C 3.780498 2.940631 0.000000 9 H 3.922910 4.658435 2.638111 0.000000 10 H 3.393697 5.305059 4.573374 2.493108 0.000000 11 H 2.134109 4.573374 5.305059 4.305492 2.457943 12 H 1.090228 2.638111 4.658435 5.013002 4.305492 13 H 2.703389 1.079955 4.020524 5.614202 5.937883 14 H 4.664380 4.020524 1.079955 2.439485 4.766764 15 S 4.420093 3.622201 3.622200 4.873718 5.869432 16 H 3.453639 1.081192 2.699387 4.925664 6.004261 17 H 4.221483 2.699387 1.081192 3.719284 5.562160 18 O 5.297643 3.846973 3.846977 5.677877 6.995939 19 O 4.800258 4.631624 4.631628 5.224286 5.809073 11 12 13 14 15 11 H 0.000000 12 H 2.493108 0.000000 13 H 4.766764 2.439485 0.000000 14 H 5.937883 5.614202 5.100372 0.000000 15 S 5.869432 4.873719 4.181152 4.181151 0.000000 16 H 5.562160 3.719284 1.799554 3.721459 3.577782 17 H 6.004261 4.925664 3.721459 1.799554 3.577781 18 O 6.995937 5.677872 4.373068 4.373074 1.406266 19 O 5.809069 5.224278 5.083925 5.083933 1.405052 16 17 18 19 16 H 0.000000 17 H 2.080409 0.000000 18 O 3.419881 3.419884 0.000000 19 O 4.806343 4.806345 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): 1.4174066 0.5715501 0.5453929 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5400125611 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132204914267E-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=6.57D-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= 54 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 0.000094862 0.000003046 -0.000114357 2 6 0.000094849 -0.000003044 -0.000114338 3 6 0.000052832 0.000004333 -0.000055985 4 6 0.000004684 -0.000002734 -0.000005475 5 6 0.000004679 0.000002732 -0.000005464 6 6 0.000052830 -0.000004333 -0.000055994 7 6 0.000136317 -0.000003800 -0.000160872 8 6 0.000136327 0.000003797 -0.000160892 9 1 0.000004559 0.000000464 -0.000005115 10 1 -0.000004205 0.000000619 0.000001812 11 1 -0.000004205 -0.000000620 0.000001811 12 1 0.000004561 -0.000000463 -0.000005121 13 1 0.000011417 -0.000000267 -0.000014005 14 1 0.000011413 0.000000267 -0.000014000 15 16 -0.000275689 -0.000000012 0.000476978 16 1 0.000015285 0.000000108 -0.000015875 17 1 0.000015291 -0.000000106 -0.000015886 18 8 0.000090627 0.000000008 0.000051075 19 8 -0.000446432 0.000000005 0.000211703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476978 RMS 0.000111241 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 = 0.015170447 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 = 13.43572 # 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 0.927900 0.743954 -0.994501 2 6 0 0.927901 -0.743955 -0.994501 3 6 0 1.959100 -1.416370 -0.185253 4 6 0 2.869809 -0.729152 0.530264 5 6 0 2.869809 0.729152 0.530263 6 6 0 1.959100 1.416370 -0.185253 7 6 0 0.036685 1.470272 -1.689757 8 6 0 0.036687 -1.470273 -1.689758 9 1 0 1.948936 -2.506489 -0.196685 10 1 0 3.630785 -1.228965 1.128057 11 1 0 3.630785 1.228965 1.128056 12 1 0 1.948936 2.506488 -0.196686 13 1 0 0.028608 2.550127 -1.700681 14 1 0 0.028611 -2.550129 -1.700683 15 16 0 -2.105993 -0.000004 0.862328 16 1 0 -0.742381 1.040005 -2.303684 17 1 0 -0.742379 -1.040006 -2.303687 18 8 0 -3.144983 0.000004 -0.085382 19 8 0 -1.951573 0.000005 2.258925 --------------------------------------------------------------------- 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 2.875058 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 C 1.343571 2.486050 3.780465 4.218121 3.674825 8 C 2.486050 1.343571 2.441745 3.674825 4.218121 9 H 3.499201 2.187590 1.090226 2.129645 3.441777 10 H 3.962732 3.470745 2.134111 1.089153 2.184184 11 H 3.470745 3.962732 3.393686 2.184184 1.089153 12 H 2.187590 3.499201 3.922888 3.441777 2.129645 13 H 2.137681 3.486889 4.664378 4.878853 4.045428 14 H 3.486889 2.137681 2.703466 4.045428 4.878853 15 S 3.633979 3.633978 4.430407 5.039894 5.039895 16 H 2.142766 2.772420 4.221319 4.920273 4.601717 17 H 2.772420 2.142766 3.453607 4.601717 4.920273 18 O 4.238907 4.238909 5.297901 6.090025 6.090023 19 O 4.407903 4.407905 4.824260 5.173554 5.173552 6 7 8 9 10 6 C 0.000000 7 C 2.441745 0.000000 8 C 3.780465 2.940544 0.000000 9 H 3.922888 4.658389 2.638126 0.000000 10 H 3.393686 5.305045 4.573385 2.493115 0.000000 11 H 2.134111 4.573385 5.305045 4.305481 2.457930 12 H 1.090226 2.638126 4.658389 5.012977 4.305481 13 H 2.703466 1.079941 4.020423 5.614181 5.937927 14 H 4.664378 4.020423 1.079941 2.439583 4.766855 15 S 4.430409 3.642241 3.642241 4.883281 5.872953 16 H 3.453607 1.081194 2.699138 4.925470 6.004136 17 H 4.221319 2.699138 1.081194 3.719301 5.562116 18 O 5.297898 3.854700 3.854706 5.678284 6.992411 19 O 4.824257 4.659071 4.659076 5.246571 5.826830 11 12 13 14 15 11 H 0.000000 12 H 2.493115 0.000000 13 H 4.766854 2.439583 0.000000 14 H 5.937927 5.614181 5.100256 0.000000 15 S 5.872955 4.883284 4.198656 4.198654 0.000000 16 H 5.562116 3.719301 1.799585 3.721169 3.600652 17 H 6.004136 4.925470 3.721169 1.799585 3.600653 18 O 6.992410 5.678280 4.379954 4.379962 1.406291 19 O 5.826828 5.246566 5.109082 5.109090 1.405107 16 17 18 19 16 H 0.000000 17 H 2.080011 0.000000 18 O 3.431466 3.431473 0.000000 19 O 4.833337 4.833342 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): 1.4117712 0.5695006 0.5426889 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.2991359925 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132671425171E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-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= 54 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 0.000087989 0.000002814 -0.000105257 2 6 0.000088002 -0.000002816 -0.000105278 3 6 0.000050247 0.000003991 -0.000053102 4 6 0.000006776 -0.000002511 -0.000008040 5 6 0.000006780 0.000002512 -0.000008050 6 6 0.000050247 -0.000003991 -0.000053091 7 6 0.000125319 -0.000003459 -0.000146753 8 6 0.000125315 0.000003462 -0.000146741 9 1 0.000004330 0.000000429 -0.000004834 10 1 -0.000003595 0.000000568 0.000001311 11 1 -0.000003595 -0.000000568 0.000001313 12 1 0.000004328 -0.000000429 -0.000004829 13 1 0.000010491 -0.000000243 -0.000012767 14 1 0.000010496 0.000000243 -0.000012772 15 16 -0.000260878 -0.000000009 0.000449681 16 1 0.000014010 0.000000111 -0.000014432 17 1 0.000014005 -0.000000114 -0.000014422 18 8 0.000096707 0.000000000 0.000047862 19 8 -0.000426972 0.000000010 0.000190202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449681 RMS 0.000104712 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 = 0.016958633 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 = 13.68002 # 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 0.933022 0.743941 -1.000560 2 6 0 0.933023 -0.743942 -1.000560 3 6 0 1.961960 -1.416360 -0.188434 4 6 0 2.870485 -0.729151 0.529864 5 6 0 2.870484 0.729151 0.529864 6 6 0 1.961959 1.416360 -0.188433 7 6 0 0.043773 1.470231 -1.698341 8 6 0 0.043774 -1.470232 -1.698342 9 1 0 1.951972 -2.506476 -0.200090 10 1 0 3.629731 -1.228958 1.129846 11 1 0 3.629730 1.228958 1.129847 12 1 0 1.951970 2.506476 -0.200089 13 1 0 0.035727 2.550072 -1.709437 14 1 0 0.035730 -2.550073 -1.709439 15 16 0 -2.111210 -0.000004 0.871692 16 1 0 -0.733812 1.039814 -2.314044 17 1 0 -0.733811 -1.039816 -2.314044 18 8 0 -3.142008 0.000004 -0.084958 19 8 0 -1.969971 0.000006 2.269738 --------------------------------------------------------------------- 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 C 1.343563 2.486006 3.780433 4.218113 3.674833 8 C 2.486006 1.343563 2.441754 3.674833 4.218113 9 H 3.499175 2.187587 1.090224 2.129645 3.441770 10 H 3.962726 3.470750 2.134114 1.089147 2.184176 11 H 3.470750 3.962726 3.393675 2.184176 1.089147 12 H 2.187587 3.499175 3.922867 3.441770 2.129645 13 H 2.137698 3.486857 4.664377 4.878895 4.045500 14 H 3.486857 2.137698 2.703539 4.045500 4.878895 15 S 3.650498 3.650497 4.440794 5.046364 5.046364 16 H 2.142689 2.772249 4.221161 4.920163 4.601660 17 H 2.772249 2.142689 3.453576 4.601660 4.920163 18 O 4.242363 4.242365 5.297857 6.087671 6.087670 19 O 4.435726 4.435728 4.848586 5.195079 5.195077 6 7 8 9 10 6 C 0.000000 7 C 2.441754 0.000000 8 C 3.780433 2.940463 0.000000 9 H 3.922867 4.658345 2.638140 0.000000 10 H 3.393675 5.305031 4.573396 2.493122 0.000000 11 H 2.134114 4.573396 5.305031 4.305471 2.457916 12 H 1.090224 2.638140 4.658345 5.012953 4.305471 13 H 2.703539 1.079928 4.020327 5.614161 5.937968 14 H 4.664377 4.020327 1.079928 2.439676 4.766941 15 S 4.440795 3.662050 3.662049 4.892911 5.876681 16 H 3.453576 1.081197 2.698900 4.925283 6.004016 17 H 4.221161 2.698900 1.081197 3.719318 5.562073 18 O 5.297853 3.861835 3.861840 5.678409 6.988744 19 O 4.848581 4.686404 4.686409 5.269170 5.845201 11 12 13 14 15 11 H 0.000000 12 H 2.493122 0.000000 13 H 4.766941 2.439676 0.000000 14 H 5.937968 5.614161 5.100145 0.000000 15 S 5.876681 4.892912 4.215976 4.215975 0.000000 16 H 5.562073 3.719318 1.799616 3.720892 3.623170 17 H 6.004016 4.925283 3.720891 1.799616 3.623169 18 O 6.988742 5.678403 4.386317 4.386325 1.406315 19 O 5.845197 5.269162 5.134150 5.134159 1.405162 16 17 18 19 16 H 0.000000 17 H 2.079630 0.000000 18 O 3.442301 3.442305 0.000000 19 O 4.860077 4.860080 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): 1.4063800 0.5674297 0.5400087 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0622415092 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133107920930E-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= 54 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 0.000081284 0.000002570 -0.000096410 2 6 0.000081278 -0.000002569 -0.000096397 3 6 0.000047737 0.000003630 -0.000050223 4 6 0.000008907 -0.000002285 -0.000010476 5 6 0.000008902 0.000002284 -0.000010466 6 6 0.000047732 -0.000003630 -0.000050225 7 6 0.000114528 -0.000003116 -0.000133012 8 6 0.000114532 0.000003112 -0.000133022 9 1 0.000004112 0.000000391 -0.000004559 10 1 -0.000002976 0.000000514 0.000000842 11 1 -0.000002977 -0.000000514 0.000000841 12 1 0.000004112 -0.000000390 -0.000004562 13 1 0.000009593 -0.000000219 -0.000011574 14 1 0.000009590 0.000000219 -0.000011572 15 16 -0.000246740 -0.000000016 0.000422859 16 1 0.000012737 0.000000113 -0.000013019 17 1 0.000012739 -0.000000110 -0.000013025 18 8 0.000102577 0.000000007 0.000045226 19 8 -0.000407668 0.000000010 0.000168771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422859 RMS 0.000098374 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 = 0.019080073 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.92432 # 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 0.938080 0.743928 -1.006489 2 6 0 0.938081 -0.743929 -1.006490 3 6 0 1.964875 -1.416351 -0.191652 4 6 0 2.871327 -0.729149 0.529269 5 6 0 2.871327 0.729150 0.529269 6 6 0 1.964874 1.416351 -0.191652 7 6 0 0.050694 1.470193 -1.706650 8 6 0 0.050696 -1.470194 -1.706652 9 1 0 1.955057 -2.506464 -0.203525 10 1 0 3.628935 -1.228951 1.131311 11 1 0 3.628934 1.228952 1.131311 12 1 0 1.955056 2.506464 -0.203524 13 1 0 0.042677 2.550019 -1.717909 14 1 0 0.042680 -2.550021 -1.717911 15 16 0 -2.116415 -0.000004 0.881065 16 1 0 -0.725496 1.039632 -2.324017 17 1 0 -0.725494 -1.039634 -2.324019 18 8 0 -3.138648 0.000004 -0.084765 19 8 0 -1.988751 0.000006 2.280470 --------------------------------------------------------------------- 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 C 1.343555 2.485963 3.780402 4.218105 3.674840 8 C 2.485963 1.343555 2.441762 3.674840 4.218105 9 H 3.499149 2.187584 1.090222 2.129644 3.441763 10 H 3.962720 3.470755 2.134115 1.089140 2.184167 11 H 3.470755 3.962720 3.393664 2.184167 1.089140 12 H 2.187584 3.499149 3.922845 3.441763 2.129644 13 H 2.137716 3.486827 4.664375 4.878936 4.045570 14 H 3.486827 2.137716 2.703610 4.045570 4.878936 15 S 3.666911 3.666910 4.451257 5.053017 5.053018 16 H 2.142616 2.772085 4.221010 4.920057 4.601605 17 H 2.772085 2.142616 3.453547 4.601605 4.920057 18 O 4.245316 4.245319 5.297493 6.085105 6.085104 19 O 4.463615 4.463618 4.873255 5.217158 5.217155 6 7 8 9 10 6 C 0.000000 7 C 2.441762 0.000000 8 C 3.780402 2.940386 0.000000 9 H 3.922845 4.658303 2.638151 0.000000 10 H 3.393664 5.305018 4.573405 2.493129 0.000000 11 H 2.134115 4.573405 5.305018 4.305460 2.457903 12 H 1.090222 2.638151 4.658303 5.012928 4.305460 13 H 2.703610 1.079915 4.020237 5.614141 5.938006 14 H 4.664375 4.020237 1.079915 2.439764 4.767024 15 S 4.451258 3.681591 3.681590 4.902608 5.880644 16 H 3.453547 1.081200 2.698674 4.925104 6.003901 17 H 4.221010 2.698674 1.081200 3.719333 5.562032 18 O 5.297490 3.868316 3.868322 5.678233 6.984938 19 O 4.873250 4.713588 4.713594 5.292093 5.864239 11 12 13 14 15 11 H 0.000000 12 H 2.493129 0.000000 13 H 4.767024 2.439764 0.000000 14 H 5.938006 5.614141 5.100040 0.000000 15 S 5.880645 4.902610 4.233080 4.233079 0.000000 16 H 5.562032 3.719333 1.799646 3.720627 3.645278 17 H 6.003901 4.925104 3.720627 1.799646 3.645278 18 O 6.984936 5.678227 4.392103 4.392112 1.406339 19 O 5.864236 5.292085 5.159099 5.159108 1.405215 16 17 18 19 16 H 0.000000 17 H 2.079266 0.000000 18 O 3.452301 3.452306 0.000000 19 O 4.886505 4.886510 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): 1.4012468 0.5653370 0.5373538 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8295967426 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133515286686E-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= 54 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 0.000074756 0.000002307 -0.000087777 2 6 0.000074758 -0.000002307 -0.000087783 3 6 0.000045323 0.000003248 -0.000047446 4 6 0.000011050 -0.000002044 -0.000012720 5 6 0.000011051 0.000002043 -0.000012723 6 6 0.000045323 -0.000003248 -0.000047443 7 6 0.000103996 -0.000002756 -0.000119730 8 6 0.000103999 0.000002758 -0.000119730 9 1 0.000003897 0.000000352 -0.000004284 10 1 -0.000002358 0.000000456 0.000000412 11 1 -0.000002358 -0.000000456 0.000000412 12 1 0.000003897 -0.000000352 -0.000004283 13 1 0.000008708 -0.000000194 -0.000010409 14 1 0.000008711 0.000000194 -0.000010410 15 16 -0.000233356 -0.000000019 0.000396597 16 1 0.000011487 0.000000108 -0.000011671 17 1 0.000011486 -0.000000110 -0.000011670 18 8 0.000108206 0.000000007 0.000043233 19 8 -0.000388576 0.000000012 0.000147423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396597 RMS 0.000092258 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 = 0.021602014 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 14.16861 # 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 0.943064 0.743915 -1.012273 2 6 0 0.943065 -0.743916 -1.012274 3 6 0 1.967853 -1.416341 -0.194911 4 6 0 2.872358 -0.729148 0.528462 5 6 0 2.872357 0.729148 0.528462 6 6 0 1.967851 1.416341 -0.194910 7 6 0 0.057426 1.470157 -1.714653 8 6 0 0.057428 -1.470158 -1.714655 9 1 0 1.958201 -2.506452 -0.206992 10 1 0 3.628432 -1.228944 1.132421 11 1 0 3.628431 1.228945 1.132422 12 1 0 1.958198 2.506451 -0.206991 13 1 0 0.049435 2.549970 -1.726065 14 1 0 0.049438 -2.549971 -1.726068 15 16 0 -2.121606 -0.000005 0.890440 16 1 0 -0.717466 1.039458 -2.333559 17 1 0 -0.717464 -1.039460 -2.333561 18 8 0 -3.134878 0.000005 -0.084822 19 8 0 -2.007934 0.000007 2.291102 --------------------------------------------------------------------- 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 C 1.343547 2.485923 3.780373 4.218098 3.674847 8 C 2.485923 1.343547 2.441770 3.674847 4.218098 9 H 3.499123 2.187581 1.090220 2.129644 3.441756 10 H 3.962713 3.470759 2.134117 1.089133 2.184157 11 H 3.470759 3.962713 3.393652 2.184157 1.089133 12 H 2.187581 3.499123 3.922823 3.441756 2.129644 13 H 2.137734 3.486797 4.664374 4.878975 4.045637 14 H 3.486797 2.137734 2.703677 4.045637 4.878975 15 S 3.683196 3.683196 4.461801 5.059877 5.059878 16 H 2.142546 2.771927 4.220865 4.919957 4.601553 17 H 2.771927 2.142546 3.453519 4.601553 4.919957 18 O 4.247726 4.247729 5.296793 6.082324 6.082323 19 O 4.491556 4.491559 4.898284 5.239830 5.239827 6 7 8 9 10 6 C 0.000000 7 C 2.441770 0.000000 8 C 3.780373 2.940315 0.000000 9 H 3.922823 4.658262 2.638160 0.000000 10 H 3.393652 5.305004 4.573412 2.493136 0.000000 11 H 2.134117 4.573412 5.305004 4.305449 2.457889 12 H 1.090220 2.638160 4.658262 5.012903 4.305449 13 H 2.703677 1.079903 4.020152 5.614122 5.938043 14 H 4.664374 4.020152 1.079903 2.439848 4.767103 15 S 4.461803 3.700819 3.700818 4.912378 5.884878 16 H 3.453519 1.081205 2.698458 4.924932 6.003791 17 H 4.220865 2.698458 1.081205 3.719347 5.561992 18 O 5.296789 3.874081 3.874087 5.677737 6.981001 19 O 4.898278 4.740583 4.740590 5.315358 5.884003 11 12 13 14 15 11 H 0.000000 12 H 2.493136 0.000000 13 H 4.767103 2.439848 0.000000 14 H 5.938043 5.614122 5.099941 0.000000 15 S 5.884879 4.912380 4.249928 4.249926 0.000000 16 H 5.561992 3.719347 1.799676 3.720375 3.666914 17 H 6.003791 4.924932 3.720375 1.799676 3.666914 18 O 6.980998 5.677731 4.397255 4.397265 1.406363 19 O 5.883999 5.315350 5.183890 5.183900 1.405267 16 17 18 19 16 H 0.000000 17 H 2.078918 0.000000 18 O 3.461382 3.461387 0.000000 19 O 4.912561 4.912566 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): 1.3963871 0.5632220 0.5347258 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6015074497 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_IRC_PM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133894517957E-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= 54 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 0.000068451 0.000002022 -0.000079435 2 6 0.000068451 -0.000002024 -0.000079434 3 6 0.000043005 0.000002847 -0.000044717 4 6 0.000013215 -0.000001788 -0.000014814 5 6 0.000013213 0.000001787 -0.000014810 6 6 0.000043005 -0.000002847 -0.000044718 7 6 0.000093751 -0.000002393 -0.000106911 8 6 0.000093755 0.000002392 -0.000106916 9 1 0.000003693 0.000000311 -0.000004017 10 1 -0.000001739 0.000000396 0.000000015 11 1 -0.000001739 -0.000000396 0.000000014 12 1 0.000003693 -0.000000311 -0.000004018 13 1 0.000007857 -0.000000168 -0.000009292 14 1 0.000007856 0.000000168 -0.000009292 15 16 -0.000220802 -0.000000020 0.000370967 16 1 0.000010255 0.000000101 -0.000010373 17 1 0.000010256 -0.000000100 -0.000010374 18 8 0.000113573 0.000000008 0.000041929 19 8 -0.000369749 0.000000013 0.000126194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370967 RMS 0.000086391 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 = 0.024599898 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 = 14.41290 # 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 -14.41290 2 -0.01735 -14.16861 3 -0.01731 -13.92432 4 -0.01727 -13.68002 5 -0.01722 -13.43572 6 -0.01717 -13.19143 7 -0.01712 -12.94713 8 -0.01706 -12.70283 9 -0.01700 -12.45853 10 -0.01694 -12.21422 11 -0.01688 -11.96992 12 -0.01681 -11.72562 13 -0.01673 -11.48131 14 -0.01666 -11.23701 15 -0.01658 -10.99270 16 -0.01650 -10.74840 17 -0.01641 -10.50409 18 -0.01632 -10.25979 19 -0.01623 -10.01548 20 -0.01614 -9.77118 21 -0.01604 -9.52687 22 -0.01593 -9.28257 23 -0.01583 -9.03826 24 -0.01572 -8.79396 25 -0.01560 -8.54965 26 -0.01549 -8.30535 27 -0.01536 -8.06105 28 -0.01523 -7.81674 29 -0.01510 -7.57244 30 -0.01495 -7.32814 31 -0.01480 -7.08384 32 -0.01464 -6.83953 33 -0.01447 -6.59523 34 -0.01429 -6.35093 35 -0.01409 -6.10662 36 -0.01388 -5.86232 37 -0.01366 -5.61802 38 -0.01341 -5.37372 39 -0.01315 -5.12942 40 -0.01286 -4.88513 41 -0.01255 -4.64085 42 -0.01221 -4.39657 43 -0.01184 -4.15231 44 -0.01143 -3.90805 45 -0.01098 -3.66380 46 -0.01049 -3.41955 47 -0.00995 -3.17531 48 -0.00935 -2.93107 49 -0.00869 -2.68683 50 -0.00797 -2.44259 51 -0.00718 -2.19834 52 -0.00634 -1.95408 53 -0.00543 -1.70981 54 -0.00448 -1.46554 55 -0.00351 -1.22127 56 -0.00254 -0.97700 57 -0.00162 -0.73273 58 -0.00082 -0.48847 59 -0.00023 -0.24425 60 0.00000 0.00000 61 -0.00030 0.24426 62 -0.00137 0.48848 63 -0.00339 0.73274 64 -0.00647 0.97702 65 -0.01052 1.22130 66 -0.01535 1.46557 67 -0.02076 1.70984 68 -0.02654 1.95412 69 -0.03251 2.19839 70 -0.03853 2.44266 71 -0.04447 2.68693 72 -0.05023 2.93121 73 -0.05571 3.17547 74 -0.06082 3.41973 75 -0.06548 3.66397 76 -0.06964 3.90818 77 -0.07325 4.15231 78 -0.07630 4.39633 79 -0.07884 4.64020 80 -0.08093 4.88398 81 -0.08267 5.12781 82 -0.08414 5.37179 83 -0.08540 5.61584 84 -0.08648 5.85988 85 -0.08740 6.10386 86 -0.08822 6.34781 87 -0.08895 6.59178 88 -0.08963 6.83583 89 -0.09026 7.07997 90 -0.09087 7.32418 91 -0.09145 7.56843 92 -0.09202 7.81270 93 -0.09257 8.05699 94 -0.09310 8.30129 95 -0.09362 8.54559 96 -0.09413 8.78989 97 -0.09462 9.03419 98 -0.09510 9.27850 99 -0.09556 9.52280 100 -0.09601 9.76710 101 -0.09645 10.01141 102 -0.09687 10.25571 103 -0.09728 10.50001 104 -0.09768 10.74432 105 -0.09807 10.98862 106 -0.09845 11.23293 107 -0.09881 11.47723 108 -0.09916 11.72153 109 -0.09950 11.96584 110 -0.09983 12.21014 111 -0.10014 12.45445 112 -0.10045 12.69875 113 -0.10075 12.94306 114 -0.10103 13.18736 115 -0.10130 13.43167 116 -0.10157 13.67597 117 -0.10182 13.92027 118 -0.10207 14.16458 119 -0.10230 14.40888 120 -0.10252 14.65319 121 -0.10274 14.89749 122 -0.10295 15.14180 123 -0.10314 15.38610 124 -0.10333 15.63040 125 -0.10351 15.87471 126 -0.10369 16.11901 127 -0.10385 16.36331 128 -0.10400 16.60762 129 -0.10415 16.85192 130 -0.10429 17.09623 131 -0.10442 17.34053 132 -0.10455 17.58483 133 -0.10467 17.82914 134 -0.10478 18.07344 135 -0.10488 18.31775 136 -0.10498 18.56205 137 -0.10507 18.80636 138 -0.10515 19.05066 139 -0.10523 19.29497 140 -0.10529 19.53927 141 -0.10536 19.78358 142 -0.10541 20.02788 143 -0.10547 20.27219 144 -0.10551 20.51650 145 -0.10555 20.76081 -------------------------------------------------------------------------- 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 0.943064 0.743915 -1.012273 2 6 0 0.943065 -0.743916 -1.012274 3 6 0 1.967853 -1.416341 -0.194911 4 6 0 2.872358 -0.729148 0.528462 5 6 0 2.872357 0.729148 0.528462 6 6 0 1.967851 1.416341 -0.194910 7 6 0 0.057426 1.470157 -1.714653 8 6 0 0.057428 -1.470158 -1.714655 9 1 0 1.958201 -2.506452 -0.206992 10 1 0 3.628432 -1.228944 1.132421 11 1 0 3.628431 1.228945 1.132422 12 1 0 1.958198 2.506451 -0.206991 13 1 0 0.049435 2.549970 -1.726065 14 1 0 0.049438 -2.549971 -1.726068 15 16 0 -2.121606 -0.000005 0.890440 16 1 0 -0.717466 1.039458 -2.333559 17 1 0 -0.717464 -1.039460 -2.333561 18 8 0 -3.134878 0.000005 -0.084822 19 8 0 -2.007934 0.000007 2.291102 --------------------------------------------------------------------- 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 C 1.343547 2.485923 3.780373 4.218098 3.674847 8 C 2.485923 1.343547 2.441770 3.674847 4.218098 9 H 3.499123 2.187581 1.090220 2.129644 3.441756 10 H 3.962713 3.470759 2.134117 1.089133 2.184157 11 H 3.470759 3.962713 3.393652 2.184157 1.089133 12 H 2.187581 3.499123 3.922823 3.441756 2.129644 13 H 2.137734 3.486797 4.664374 4.878975 4.045637 14 H 3.486797 2.137734 2.703677 4.045637 4.878975 15 S 3.683196 3.683196 4.461801 5.059877 5.059878 16 H 2.142546 2.771927 4.220865 4.919957 4.601553 17 H 2.771927 2.142546 3.453519 4.601553 4.919957 18 O 4.247726 4.247729 5.296793 6.082324 6.082323 19 O 4.491556 4.491559 4.898284 5.239830 5.239827 6 7 8 9 10 6 C 0.000000 7 C 2.441770 0.000000 8 C 3.780373 2.940315 0.000000 9 H 3.922823 4.658262 2.638160 0.000000 10 H 3.393652 5.305004 4.573412 2.493136 0.000000 11 H 2.134117 4.573412 5.305004 4.305449 2.457889 12 H 1.090220 2.638160 4.658262 5.012903 4.305449 13 H 2.703677 1.079903 4.020152 5.614122 5.938043 14 H 4.664374 4.020152 1.079903 2.439848 4.767103 15 S 4.461803 3.700819 3.700818 4.912378 5.884878 16 H 3.453519 1.081205 2.698458 4.924932 6.003791 17 H 4.220865 2.698458 1.081205 3.719347 5.561992 18 O 5.296789 3.874081 3.874087 5.677737 6.981001 19 O 4.898278 4.740583 4.740590 5.315358 5.884003 11 12 13 14 15 11 H 0.000000 12 H 2.493136 0.000000 13 H 4.767103 2.439848 0.000000 14 H 5.938043 5.614122 5.099941 0.000000 15 S 5.884879 4.912380 4.249928 4.249926 0.000000 16 H 5.561992 3.719347 1.799676 3.720375 3.666914 17 H 6.003791 4.924932 3.720375 1.799676 3.666914 18 O 6.980998 5.677731 4.397255 4.397265 1.406363 19 O 5.883999 5.315350 5.183890 5.183900 1.405267 16 17 18 19 16 H 0.000000 17 H 2.078918 0.000000 18 O 3.461382 3.461387 0.000000 19 O 4.912561 4.912566 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): 1.3963871 0.5632220 0.5347258 ********************************************************************** 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 3.946355 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.946355 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.174329 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 4.133031 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174329 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 C 4.369079 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.369079 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847566 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851642 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851642 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847566 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.841572 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841572 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.856726 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.836006 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.836006 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.567730 Mulliken charges: 1 1 C 0.053645 2 C 0.053645 3 C -0.174329 4 C -0.133031 5 C -0.133031 6 C -0.174329 7 C -0.369079 8 C -0.369079 9 H 0.152434 10 H 0.148358 11 H 0.148358 12 H 0.152434 13 H 0.158428 14 H 0.158428 15 S 1.143274 16 H 0.163994 17 H 0.163994 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 0.053645 2 C 0.053645 3 C -0.021895 4 C 0.015327 5 C 0.015327 6 C -0.021894 7 C -0.046656 8 C -0.046656 15 S 1.143274 18 O -0.576386 19 O -0.567730 APT charges: 1 1 C 0.053645 2 C 0.053645 3 C -0.174329 4 C -0.133031 5 C -0.133031 6 C -0.174329 7 C -0.369079 8 C -0.369079 9 H 0.152434 10 H 0.148358 11 H 0.148358 12 H 0.152434 13 H 0.158428 14 H 0.158428 15 S 1.143274 16 H 0.163994 17 H 0.163994 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 0.053645 2 C 0.053645 3 C -0.021895 4 C 0.015327 5 C 0.015327 6 C -0.021894 7 C -0.046656 8 C -0.046656 15 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= 0.0000 Z= -0.6505 Tot= 2.5798 N-N= 3.206015074497D+02 E-N=-5.697957345981D+02 KE=-3.403485674793D+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 0.000 77.915 This type of calculation cannot be archived. IF YOU PERCEIVE THAT THERE ARE FOUR POSSIBLE WAYS IN WHICH A PROCEDURE CAN GO WRONG AND CIRCUMVENT THESE, THEN A FIFTH WAY WILL DEVELOP. -- MURPHY'S TWELFTH LAW Job cpu time: 0 days 0 hours 6 minutes 51.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 11:57:06 2018.