Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6984. 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 16-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\ch eletropic exo TS pm6 IRC try 2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=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=100,44=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=100,44=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 0.65609 0.73008 -0.64514 C 0.65601 -0.72977 -0.64539 C 1.80156 -1.4136 -0.05903 C 2.85279 -0.72416 0.44633 C 2.85287 0.72383 0.44658 C 1.80172 1.41357 -0.05852 H 1.78375 -2.50335 -0.05935 H 3.7195 -1.23211 0.86807 H 3.71965 1.23154 0.86849 H 1.78403 2.50332 -0.05847 S -1.81078 0.00005 0.37047 O -1.42176 -0.00061 1.74023 O -3.12579 0.00003 -0.18037 C -0.48525 -1.4129 -0.99113 H -0.60174 -2.4653 -0.75888 H -1.17759 -1.09172 -1.76358 C -0.48507 1.41346 -0.99064 H -0.60152 2.46576 -0.75791 H -1.17746 1.09267 -1.76321 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656093 0.730079 -0.645142 2 6 0 0.656014 -0.729771 -0.645391 3 6 0 1.801562 -1.413601 -0.059026 4 6 0 2.852787 -0.724156 0.446327 5 6 0 2.852867 0.723829 0.446583 6 6 0 1.801717 1.413571 -0.058518 7 1 0 1.783745 -2.503346 -0.059345 8 1 0 3.719503 -1.232113 0.868070 9 1 0 3.719647 1.231539 0.868492 10 1 0 1.784030 2.503318 -0.058470 11 16 0 -1.810783 0.000048 0.370469 12 8 0 -1.421760 -0.000608 1.740231 13 8 0 -3.125790 0.000028 -0.180365 14 6 0 -0.485250 -1.412898 -0.991125 15 1 0 -0.601736 -2.465303 -0.758879 16 1 0 -1.177587 -1.091721 -1.763579 17 6 0 -0.485072 1.413460 -0.990640 18 1 0 -0.601519 2.465756 -0.757912 19 1 0 -1.177457 1.092668 -1.763205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459850 0.000000 3 C 2.500199 1.457301 0.000000 4 C 2.851591 2.453098 1.354913 0.000000 5 C 2.453104 2.851583 2.435054 1.447985 0.000000 6 C 1.457307 2.500194 2.827172 2.435055 1.354912 7 H 3.474161 2.181925 1.089891 2.136369 3.437098 8 H 3.940113 3.453676 2.137976 1.089534 2.180463 9 H 3.453681 3.940105 3.396484 2.180462 1.089534 10 H 2.181926 3.474156 3.916958 3.437099 2.136369 11 S 2.765843 2.765808 3.902807 4.720075 4.720094 12 O 3.246749 3.246539 3.952680 4.524319 4.524464 13 O 3.879643 3.879549 5.127560 6.054797 6.054857 14 C 2.452492 1.374292 2.469477 3.699071 4.216116 15 H 3.435919 2.146366 2.715090 4.051894 4.853657 16 H 2.816423 2.177945 3.447381 4.611150 4.942226 17 C 1.374277 2.452491 3.753515 4.216109 3.699059 18 H 2.146364 3.435905 4.616563 4.853654 4.051901 19 H 2.177944 2.816453 4.249725 4.942241 4.611151 6 7 8 9 10 6 C 0.000000 7 H 3.916958 0.000000 8 H 3.396485 2.494652 0.000000 9 H 2.137975 4.307896 2.463652 0.000000 10 H 1.089891 5.006664 4.307897 2.494653 0.000000 11 S 3.902849 4.401404 5.687696 5.687728 4.401480 12 O 3.952999 4.447183 5.358158 5.358375 4.447703 13 O 5.127697 5.512265 7.033877 7.033970 5.512500 14 C 3.753518 2.684330 4.601004 5.303997 4.621280 15 H 4.616574 2.486225 4.779208 5.915178 5.556046 16 H 4.249703 3.696835 5.561185 6.025632 4.960129 17 C 2.469465 4.621278 5.303990 4.600992 2.684317 18 H 2.715104 5.556029 5.915174 4.779221 2.486257 19 H 3.447378 4.960159 6.025648 5.561182 3.696818 11 12 13 14 15 11 S 0.000000 12 O 1.423934 0.000000 13 O 1.425714 2.567568 0.000000 14 C 2.367993 3.214330 3.102603 0.000000 15 H 2.969036 3.604540 3.575386 1.084003 0.000000 16 H 2.479326 3.677884 2.737513 1.085896 1.796595 17 C 2.368092 3.214752 3.102858 2.826358 3.887432 18 H 2.969054 3.605061 3.575656 3.887398 4.931059 19 H 2.479412 3.678179 2.737745 2.711664 3.741562 16 17 18 19 16 H 0.000000 17 C 2.711631 0.000000 18 H 3.741505 1.083997 0.000000 19 H 2.184389 1.085892 1.796577 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0052855 0.7011192 0.6546388 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7117781305 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400174100770E-02 A.U. after 19 cycles NFock= 18 Conv=0.95D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=9.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=3.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=6.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.65D-05 Max=8.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.98D-06 Max=8.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=2.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.04D-08 Max=8.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.33D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.81D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03168 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54160 -0.53718 -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 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19661 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29294 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948855 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948722 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172193 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125487 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125535 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172145 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.844509 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849775 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849772 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.844518 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.659638 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.643901 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.672861 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.412694 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834108 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824293 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.412565 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834125 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.824305 Mulliken charges: 1 1 C 0.051145 2 C 0.051278 3 C -0.172193 4 C -0.125487 5 C -0.125535 6 C -0.172145 7 H 0.155491 8 H 0.150225 9 H 0.150228 10 H 0.155482 11 S 1.340362 12 O -0.643901 13 O -0.672861 14 C -0.412694 15 H 0.165892 16 H 0.175707 17 C -0.412565 18 H 0.165875 19 H 0.175695 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051145 2 C 0.051278 3 C -0.016702 4 C 0.024739 5 C 0.024693 6 C -0.016663 11 S 1.340362 12 O -0.643901 13 O -0.672861 14 C -0.071095 17 C -0.070995 APT charges: 1 1 C 0.051145 2 C 0.051278 3 C -0.172193 4 C -0.125487 5 C -0.125535 6 C -0.172145 7 H 0.155491 8 H 0.150225 9 H 0.150228 10 H 0.155482 11 S 1.340362 12 O -0.643901 13 O -0.672861 14 C -0.412694 15 H 0.165892 16 H 0.175707 17 C -0.412565 18 H 0.165875 19 H 0.175695 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.051145 2 C 0.051278 3 C -0.016702 4 C 0.024739 5 C 0.024693 6 C -0.016663 11 S 1.340362 12 O -0.643901 13 O -0.672861 14 C -0.071095 17 C -0.070995 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2222 Y= 0.0020 Z= -1.9530 Tot= 3.7679 N-N= 3.377117781305D+02 E-N=-6.035224811315D+02 KE=-3.434124675670D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.068 -0.007 83.332 27.284 -0.003 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 -0.000000629 0.000002027 -0.000000970 2 6 -0.000014079 -0.000005946 -0.000009357 3 6 0.000002772 0.000001166 0.000004937 4 6 -0.000002653 -0.000002831 -0.000000857 5 6 -0.000001398 0.000003264 -0.000000861 6 6 0.000001792 -0.000001459 0.000002378 7 1 0.000000400 -0.000000254 -0.000001236 8 1 0.000000308 -0.000000036 -0.000000154 9 1 -0.000000090 0.000000004 0.000000232 10 1 0.000000313 0.000000105 -0.000000332 11 16 -0.000006573 -0.000012143 0.000006676 12 8 0.000000421 0.000005592 0.000000341 13 8 0.000000769 0.000004318 -0.000001541 14 6 0.000014296 0.000001584 -0.000004013 15 1 -0.000000377 0.000001099 0.000000764 16 1 0.000001088 -0.000002781 0.000002488 17 6 -0.000000274 0.000003487 0.000000598 18 1 0.000003985 0.000004142 -0.000001973 19 1 -0.000000073 -0.000001338 0.000002880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014296 RMS 0.000004168 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 0.701775 0.727285 -0.663364 2 6 0 0.701697 -0.726968 -0.663612 3 6 0 1.843894 -1.412917 -0.080506 4 6 0 2.896727 -0.722965 0.425912 5 6 0 2.896807 0.722648 0.426168 6 6 0 1.844049 1.412897 -0.079999 7 1 0 1.826354 -2.502530 -0.080676 8 1 0 3.762596 -1.232515 0.847398 9 1 0 3.762741 1.231951 0.847820 10 1 0 1.826639 2.502512 -0.079802 11 16 0 -1.758993 0.000049 0.341447 12 8 0 -1.379268 -0.000598 1.716043 13 8 0 -3.080242 0.000035 -0.198783 14 6 0 -0.454023 -1.404205 -0.998617 15 1 0 -0.572401 -2.454968 -0.759085 16 1 0 -1.125796 -1.094682 -1.794681 17 6 0 -0.453845 1.404774 -0.998134 18 1 0 -0.572186 2.455424 -0.758119 19 1 0 -1.125669 1.095642 -1.794301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454253 0.000000 3 C 2.494920 1.454357 0.000000 4 C 2.847378 2.450559 1.356816 0.000000 5 C 2.450564 2.847370 2.434334 1.445613 0.000000 6 C 1.454362 2.494914 2.825814 2.434335 1.356815 7 H 3.469280 2.181121 1.089754 2.137564 3.435772 8 H 3.935968 3.450773 2.138918 1.089505 2.179378 9 H 3.450779 3.935960 3.396923 2.179377 1.089505 10 H 2.181123 3.469275 3.915467 3.435773 2.137564 11 S 2.755703 2.755666 3.892983 4.712284 4.712303 12 O 3.243783 3.243576 3.951077 4.524421 4.524564 13 O 3.879224 3.879131 5.124211 6.052861 6.052920 14 C 2.447757 1.380784 2.474555 3.704172 4.216820 15 H 3.429201 2.149052 2.717503 4.054492 4.851543 16 H 2.817704 2.180426 3.443650 4.609761 4.941274 17 C 1.380768 2.447755 3.749804 4.216813 3.704160 18 H 2.149051 3.429188 4.610929 4.851541 4.054499 19 H 2.180426 2.817735 4.248325 4.941290 4.609763 6 7 8 9 10 6 C 0.000000 7 H 3.915467 0.000000 8 H 3.396924 2.494653 0.000000 9 H 2.138917 4.307905 2.464466 0.000000 10 H 1.089754 5.005042 4.307906 2.494654 0.000000 11 S 3.893028 4.392699 5.680066 5.680100 4.392782 12 O 3.951393 4.445658 5.358259 5.358474 4.446173 13 O 5.124347 5.509216 7.031224 7.031316 5.509449 14 C 3.749808 2.692406 4.606205 5.304690 4.616067 15 H 4.610940 2.493296 4.781985 5.913457 5.549183 16 H 4.248302 3.692565 5.558413 6.024435 4.959586 17 C 2.474542 4.616065 5.304683 4.606193 2.692392 18 H 2.717517 5.549165 5.913452 4.781999 2.493330 19 H 3.443647 4.959616 6.024452 5.558411 3.692549 11 12 13 14 15 11 S 0.000000 12 O 1.426080 0.000000 13 O 1.427426 2.561224 0.000000 14 C 2.338942 3.193050 3.083610 0.000000 15 H 2.940456 3.577880 3.553905 1.084201 0.000000 16 H 2.482422 3.685980 2.750483 1.086647 1.796965 17 C 2.339047 3.193467 3.083863 2.808979 3.868954 18 H 2.940480 3.578394 3.554172 3.868920 4.910392 19 H 2.482507 3.686267 2.750706 2.708035 3.739600 16 17 18 19 16 H 0.000000 17 C 2.708004 0.000000 18 H 3.739546 1.084194 0.000000 19 H 2.190324 1.086642 1.796949 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0207421 0.7029732 0.6560919 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0027113680 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.082134 0.000009 -0.037862 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.370031064818E-02 A.U. after 17 cycles NFock= 16 Conv=0.31D-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=8.56D-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=7.48D-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= 40 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=3.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001047005 -0.000970338 0.000637358 2 6 0.001033788 0.000966161 0.000629288 3 6 -0.000520334 0.000140746 -0.000488146 4 6 0.000228451 0.000524477 -0.000003603 5 6 0.000229659 -0.000524042 -0.000003791 6 6 -0.000521283 -0.000140767 -0.000490749 7 1 -0.000017827 0.000016397 -0.000016775 8 1 -0.000014659 -0.000004671 -0.000004645 9 1 -0.000015055 0.000004643 -0.000004257 10 1 -0.000017908 -0.000016532 -0.000015880 11 16 0.005021126 -0.000014088 -0.005387941 12 8 -0.000315262 0.000007203 -0.001238201 13 8 0.000667701 0.000005113 0.000505415 14 6 -0.003539783 0.002005110 0.002770256 15 1 -0.000221655 0.000203725 0.000295183 16 1 0.000364522 -0.000215007 -0.000125458 17 6 -0.003554436 -0.002000418 0.002774466 18 1 -0.000217325 -0.000198590 0.000292424 19 1 0.000363277 0.000210876 -0.000124943 ------------------------------------------------------------------- Cartesian Forces: Max 0.005387941 RMS 0.001404448 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004814 at pt 43 Maximum DWI gradient std dev = 0.055086391 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.24427 # 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 0.704737 0.723968 -0.661114 2 6 0 0.704656 -0.723651 -0.661372 3 6 0 1.842424 -1.412157 -0.082211 4 6 0 2.897337 -0.721349 0.425743 5 6 0 2.897420 0.721032 0.425999 6 6 0 1.842583 1.412140 -0.081706 7 1 0 1.825381 -2.501606 -0.081648 8 1 0 3.761936 -1.232963 0.847220 9 1 0 3.762078 1.232398 0.847655 10 1 0 1.825666 2.501589 -0.080761 11 16 0 -1.751047 0.000026 0.332919 12 8 0 -1.380296 -0.000573 1.712286 13 8 0 -3.078235 0.000053 -0.197184 14 6 0 -0.467135 -1.395378 -0.986405 15 1 0 -0.584280 -2.445404 -0.742384 16 1 0 -1.114979 -1.100166 -1.807741 17 6 0 -0.466968 1.395949 -0.985907 18 1 0 -0.584006 2.445894 -0.741496 19 1 0 -1.114888 1.101078 -1.807301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447619 0.000000 3 C 2.488472 1.450512 0.000000 4 C 2.842129 2.447381 1.359440 0.000000 5 C 2.447383 2.842129 2.433473 1.442381 0.000000 6 C 1.450513 2.488471 2.824297 2.433472 1.359439 7 H 3.463517 2.180190 1.089582 2.139124 3.434002 8 H 3.930791 3.447059 2.140206 1.089460 2.177823 9 H 3.447059 3.930791 3.397557 2.177823 1.089460 10 H 2.180190 3.463516 3.913783 3.434000 2.139123 11 S 2.746464 2.746415 3.883249 4.704941 4.704971 12 O 3.241195 3.241005 3.949520 4.524694 4.524831 13 O 3.879453 3.879366 5.120589 6.051109 6.051166 14 C 2.443507 1.389229 2.480304 3.710546 4.218330 15 H 3.422439 2.152290 2.718882 4.056914 4.849090 16 H 2.820210 2.183345 3.438171 4.607671 4.940212 17 C 1.389224 2.443508 3.746387 4.218324 3.710539 18 H 2.152289 3.422438 4.605082 4.849085 4.056910 19 H 2.183344 2.820200 4.247114 4.940210 4.607676 6 7 8 9 10 6 C 0.000000 7 H 3.913783 0.000000 8 H 3.397556 2.494494 0.000000 9 H 2.140206 4.307805 2.465361 0.000000 10 H 1.089582 5.003195 4.307804 2.494493 0.000000 11 S 3.883317 4.384160 5.672544 5.672586 4.384270 12 O 3.949824 4.444066 5.358141 5.358341 4.444550 13 O 5.120720 5.506095 7.028446 7.028530 5.506313 14 C 3.746389 2.701472 4.612332 5.306150 4.611235 15 H 4.605084 2.499239 4.783979 5.911453 5.542412 16 H 4.247122 3.686345 5.554346 6.023094 4.960090 17 C 2.480296 4.611234 5.306144 4.612324 2.701463 18 H 2.718880 5.542409 5.911449 4.783976 2.499239 19 H 3.438178 4.960079 6.023093 5.554352 3.686357 11 12 13 14 15 11 S 0.000000 12 O 1.428324 0.000000 13 O 1.429139 2.555205 0.000000 14 C 2.310022 3.172109 3.063975 0.000000 15 H 2.915090 3.554749 3.535153 1.084353 0.000000 16 H 2.489463 3.697308 2.767444 1.086943 1.796188 17 C 2.310143 3.172489 3.064200 2.791328 3.850851 18 H 2.915239 3.555323 3.535475 3.850845 4.891297 19 H 2.489489 3.697508 2.767573 2.706612 3.740739 16 17 18 19 16 H 0.000000 17 C 2.706643 0.000000 18 H 3.740768 1.084351 0.000000 19 H 2.201244 1.086939 1.796191 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0360136 0.7046824 0.6575042 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2772108947 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= -0.000056 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.263648478494E-02 A.U. after 17 cycles NFock= 16 Conv=0.48D-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= 42 RMS=8.45D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.47D-08 Max=1.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.34D-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 0.002106858 -0.001976084 0.001447492 2 6 0.002107350 0.001975532 0.001447011 3 6 -0.001057279 0.000386168 -0.001120041 4 6 0.000483953 0.001129290 -0.000036064 5 6 0.000484049 -0.001129277 -0.000036325 6 6 -0.001056767 -0.000385253 -0.001120117 7 1 -0.000045918 0.000042726 -0.000039315 8 1 -0.000036039 -0.000017588 -0.000004063 9 1 -0.000036009 0.000017579 -0.000003995 10 1 -0.000045873 -0.000042683 -0.000039301 11 16 0.011912842 -0.000011757 -0.012763618 12 8 -0.000748793 0.000007715 -0.002867140 13 8 0.001570918 0.000004816 0.001174985 14 6 -0.007996471 0.004959396 0.006701337 15 1 -0.000536231 0.000453273 0.000726029 16 1 0.000713755 -0.000393064 -0.000447404 17 6 -0.007996971 -0.004960165 0.006702112 18 1 -0.000536217 -0.000453183 0.000725927 19 1 0.000712843 0.000392557 -0.000447510 ------------------------------------------------------------------- Cartesian Forces: Max 0.012763618 RMS 0.003290326 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005566 at pt 69 Maximum DWI gradient std dev = 0.025484340 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 0.48850 # 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 0.708139 0.720607 -0.658621 2 6 0 0.708059 -0.720291 -0.658879 3 6 0 1.840778 -1.411424 -0.084115 4 6 0 2.898097 -0.719470 0.425638 5 6 0 2.898179 0.719154 0.425893 6 6 0 1.840938 1.411408 -0.083610 7 1 0 1.824434 -2.500695 -0.082432 8 1 0 3.761180 -1.233429 0.847226 9 1 0 3.761322 1.232863 0.847662 10 1 0 1.824720 2.500680 -0.081544 11 16 0 -1.743281 0.000020 0.324594 12 8 0 -1.381254 -0.000565 1.708605 13 8 0 -3.076192 0.000058 -0.195677 14 6 0 -0.480676 -1.386618 -0.974437 15 1 0 -0.595170 -2.436375 -0.727288 16 1 0 -1.102895 -1.106953 -1.821014 17 6 0 -0.480511 1.387186 -0.973940 18 1 0 -0.594898 2.436862 -0.726402 19 1 0 -1.102811 1.107863 -1.820567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440898 0.000000 3 C 2.481630 1.446054 0.000000 4 C 2.836434 2.443858 1.362560 0.000000 5 C 2.443860 2.836434 2.432605 1.438624 0.000000 6 C 1.446055 2.481630 2.822832 2.432604 1.362560 7 H 3.457585 2.179088 1.089395 2.140945 3.432018 8 H 3.925161 3.442849 2.141733 1.089404 2.175976 9 H 3.442850 3.925161 3.398375 2.175975 1.089404 10 H 2.179089 3.457586 3.912138 3.432017 2.140944 11 S 2.737776 2.737724 3.873589 4.697900 4.697932 12 O 3.238735 3.238551 3.947892 4.525005 4.525140 13 O 3.880035 3.879950 5.116768 6.049453 6.049509 14 C 2.439963 1.398807 2.486451 3.717715 4.220411 15 H 3.416119 2.155930 2.719934 4.059546 4.846719 16 H 2.823292 2.186235 3.431433 4.604946 4.938811 17 C 1.398800 2.439963 3.743313 4.220404 3.717707 18 H 2.155929 3.416119 4.599386 4.846715 4.059544 19 H 2.186235 2.823281 4.245797 4.938810 4.604954 6 7 8 9 10 6 C 0.000000 7 H 3.912138 0.000000 8 H 3.398374 2.494236 0.000000 9 H 2.141733 4.307675 2.466292 0.000000 10 H 1.089395 5.001375 4.307674 2.494235 0.000000 11 S 3.873663 4.375825 5.665124 5.665170 4.375943 12 O 3.948191 4.442398 5.357849 5.358045 4.442874 13 O 5.116897 5.502975 7.025581 7.025664 5.503188 14 C 3.743316 2.711158 4.619012 5.308133 4.606864 15 H 4.599389 2.504888 4.785808 5.909551 5.536006 16 H 4.245806 3.678919 5.549300 6.021393 4.961018 17 C 2.486443 4.606862 5.308127 4.619003 2.711149 18 H 2.719933 5.536004 5.909548 4.785806 2.504889 19 H 3.431445 4.961005 6.021393 5.549311 3.678937 11 12 13 14 15 11 S 0.000000 12 O 1.430577 0.000000 13 O 1.430851 2.549334 0.000000 14 C 2.281319 3.151333 3.044017 0.000000 15 H 2.891477 3.533366 3.517710 1.084520 0.000000 16 H 2.497823 3.709419 2.785874 1.087226 1.794822 17 C 2.281448 3.151704 3.044237 2.773804 3.833224 18 H 2.891638 3.533930 3.518025 3.833218 4.873237 19 H 2.497845 3.709608 2.785988 2.706551 3.743606 16 17 18 19 16 H 0.000000 17 C 2.706589 0.000000 18 H 3.743643 1.084518 0.000000 19 H 2.214816 1.087224 1.794829 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0511346 0.7063165 0.6588695 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5415908156 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= -0.000010 0.000000 0.000016 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.610452117314E-03 A.U. after 17 cycles NFock= 16 Conv=0.55D-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= 42 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 0.003432750 -0.003028902 0.002538164 2 6 0.003433664 0.003027919 0.002538280 3 6 -0.001728579 0.000672099 -0.001964542 4 6 0.000842486 0.001954725 -0.000063097 5 6 0.000842420 -0.001954759 -0.000063691 6 6 -0.001728373 -0.000670937 -0.001964552 7 1 -0.000077702 0.000073229 -0.000057568 8 1 -0.000066574 -0.000036118 0.000006926 9 1 -0.000066537 0.000036107 0.000006958 10 1 -0.000077671 -0.000073179 -0.000057587 11 16 0.019849894 -0.000012143 -0.021293177 12 8 -0.001179173 0.000009322 -0.004803673 13 8 0.002721331 0.000005365 0.001875946 14 6 -0.013392715 0.008523627 0.011344128 15 1 -0.000859173 0.000735144 0.001165466 16 1 0.001153712 -0.000664787 -0.000858421 17 6 -0.013393676 -0.008525912 0.011342969 18 1 -0.000859421 -0.000735544 0.001165458 19 1 0.001153337 0.000664746 -0.000857986 ------------------------------------------------------------------- Cartesian Forces: Max 0.021293177 RMS 0.005514034 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 = 0.000003322 at pt 70 Maximum DWI gradient std dev = 0.010991246 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.73277 # 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 0.711673 0.717500 -0.655927 2 6 0 0.711594 -0.717184 -0.656185 3 6 0 1.839032 -1.410726 -0.086170 4 6 0 2.898964 -0.717430 0.425559 5 6 0 2.899046 0.717113 0.425813 6 6 0 1.839192 1.410711 -0.085665 7 1 0 1.823531 -2.499820 -0.083080 8 1 0 3.760341 -1.233926 0.847381 9 1 0 3.760483 1.233360 0.847816 10 1 0 1.823817 2.499805 -0.082192 11 16 0 -1.735625 0.000017 0.316372 12 8 0 -1.382126 -0.000558 1.704880 13 8 0 -3.074053 0.000062 -0.194269 14 6 0 -0.494436 -1.377817 -0.962573 15 1 0 -0.605500 -2.427633 -0.713178 16 1 0 -1.090085 -1.114680 -1.833739 17 6 0 -0.494272 1.378383 -0.962078 18 1 0 -0.605231 2.428115 -0.712292 19 1 0 -1.090004 1.115590 -1.833287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434684 0.000000 3 C 2.474855 1.441192 0.000000 4 C 2.830702 2.440237 1.366009 0.000000 5 C 2.440238 2.830702 2.431760 1.434543 0.000000 6 C 1.441194 2.474855 2.821437 2.431758 1.366008 7 H 3.451888 2.177761 1.089208 2.142938 3.429922 8 H 3.919486 3.438399 2.143409 1.089345 2.173960 9 H 3.438401 3.919486 3.399338 2.173959 1.089345 10 H 2.177762 3.451888 3.910563 3.429920 2.142937 11 S 2.729362 2.729309 3.863989 4.691062 4.691096 12 O 3.236203 3.236023 3.946174 4.525295 4.525427 13 O 3.880666 3.880584 5.112770 6.047802 6.047857 14 C 2.437023 1.408836 2.492837 3.725343 4.222803 15 H 3.410291 2.159542 2.720840 4.062361 4.844437 16 H 2.826739 2.188763 3.423648 4.601602 4.937024 17 C 1.408828 2.437023 3.740407 4.222796 3.725335 18 H 2.159541 3.410291 4.593816 4.844433 4.062360 19 H 2.188765 2.826727 4.244284 4.937024 4.601612 6 7 8 9 10 6 C 0.000000 7 H 3.910563 0.000000 8 H 3.399337 2.493888 0.000000 9 H 2.143409 4.307550 2.467286 0.000000 10 H 1.089208 4.999625 4.307549 2.493887 0.000000 11 S 3.864066 4.367646 5.657758 5.657807 4.367771 12 O 3.946469 4.440647 5.357374 5.357568 4.441116 13 O 5.112896 5.499827 7.022585 7.022667 5.500038 14 C 3.740411 2.721281 4.625988 5.310376 4.602751 15 H 4.593819 2.510463 4.787572 5.907739 5.529862 16 H 4.244293 3.670501 5.543397 6.019305 4.962181 17 C 2.492829 4.602749 5.310369 4.625979 2.721272 18 H 2.720841 5.529858 5.907735 4.787571 2.510466 19 H 3.423663 4.962167 6.019306 5.543411 3.670522 11 12 13 14 15 11 S 0.000000 12 O 1.432800 0.000000 13 O 1.432531 2.543499 0.000000 14 C 2.252704 3.130517 3.023783 0.000000 15 H 2.868909 3.512954 3.500961 1.084734 0.000000 16 H 2.506441 3.721341 2.804753 1.087643 1.792854 17 C 2.252839 3.130882 3.023999 2.756199 3.815767 18 H 2.869077 3.513508 3.501268 3.815761 4.855748 19 H 2.506464 3.721524 2.804859 2.707383 3.747509 16 17 18 19 16 H 0.000000 17 C 2.707424 0.000000 18 H 3.747548 1.084731 0.000000 19 H 2.230270 1.087641 1.792862 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0662555 0.7079216 0.6602053 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8033643736 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000016 0.000000 0.000012 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.246401895231E-02 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-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= 40 RMS=8.56D-08 Max=8.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.51D-08 Max=1.34D-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 0.004653323 -0.003724064 0.003772095 2 6 0.004654354 0.003722372 0.003772441 3 6 -0.002408730 0.000909331 -0.002886534 4 6 0.001249692 0.002830970 -0.000104309 5 6 0.001249470 -0.002831059 -0.000105242 6 6 -0.002408737 -0.000907836 -0.002886539 7 1 -0.000104420 0.000098933 -0.000068679 8 1 -0.000101062 -0.000058324 0.000024728 9 1 -0.000101024 0.000058315 0.000024747 10 1 -0.000104408 -0.000098880 -0.000068705 11 16 0.027737155 -0.000012441 -0.029880003 12 8 -0.001501908 0.000011031 -0.006935920 13 8 0.004043949 0.000005984 0.002480304 14 6 -0.018853834 0.012190241 0.016056263 15 1 -0.001174963 0.001011530 0.001578780 16 1 0.001601116 -0.000976963 -0.001203293 17 6 -0.018855434 -0.012194010 0.016053891 18 1 -0.001175376 -0.001012142 0.001578833 19 1 0.001600836 0.000977012 -0.001202858 ------------------------------------------------------------------- Cartesian Forces: Max 0.029880003 RMS 0.007754176 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 = 0.007490423 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 0.97706 # 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 0.715052 0.714864 -0.653072 2 6 0 0.714974 -0.714550 -0.653330 3 6 0 1.837274 -1.410082 -0.088321 4 6 0 2.899893 -0.715332 0.425467 5 6 0 2.899976 0.715016 0.425721 6 6 0 1.837434 1.410068 -0.087816 7 1 0 1.822688 -2.499007 -0.083629 8 1 0 3.759441 -1.234467 0.847641 9 1 0 3.759584 1.233902 0.848077 10 1 0 1.822975 2.498992 -0.082742 11 16 0 -1.728010 0.000013 0.308148 12 8 0 -1.382902 -0.000552 1.700995 13 8 0 -3.071766 0.000065 -0.192951 14 6 0 -0.508231 -1.368877 -0.950673 15 1 0 -0.615685 -2.418956 -0.699498 16 1 0 -1.077046 -1.122993 -1.845284 17 6 0 -0.508068 1.369440 -0.950179 18 1 0 -0.615419 2.419433 -0.698612 19 1 0 -1.076967 1.123905 -1.844828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429415 0.000000 3 C 2.468547 1.436161 0.000000 4 C 2.825286 2.436735 1.369604 0.000000 5 C 2.436737 2.825286 2.430970 1.430348 0.000000 6 C 1.436163 2.468547 2.820150 2.430968 1.369603 7 H 3.446751 2.176206 1.089032 2.145004 3.427816 8 H 3.914120 3.433949 2.145131 1.089290 2.171907 9 H 3.433951 3.914120 3.400406 2.171907 1.089290 10 H 2.176208 3.446751 3.909104 3.427815 2.145003 11 S 2.720939 2.720885 3.854454 4.684333 4.684368 12 O 3.233398 3.233222 3.944358 4.525508 4.525638 13 O 3.881062 3.880982 5.108634 6.046069 6.046123 14 C 2.434536 1.418727 2.499349 3.733121 4.225274 15 H 3.404974 2.162819 2.721833 4.065362 4.842289 16 H 2.830319 2.190643 3.415055 4.597667 4.934819 17 C 1.418719 2.434536 3.737535 4.225267 3.733113 18 H 2.162818 3.404974 4.588392 4.842286 4.065362 19 H 2.190646 2.830307 4.242548 4.934820 4.597679 6 7 8 9 10 6 C 0.000000 7 H 3.909105 0.000000 8 H 3.400405 2.493458 0.000000 9 H 2.145131 4.307463 2.468369 0.000000 10 H 1.089032 4.997999 4.307462 2.493458 0.000000 11 S 3.854535 4.359593 5.650408 5.650459 4.359723 12 O 3.944649 4.438803 5.356720 5.356912 4.439266 13 O 5.108758 5.496634 7.019422 7.019503 5.496842 14 C 3.737540 2.731693 4.633036 5.312645 4.598721 15 H 4.588396 2.516221 4.789403 5.906042 5.523918 16 H 4.242557 3.661325 5.536775 6.016820 4.963411 17 C 2.499340 4.598718 5.312638 4.633027 2.731684 18 H 2.721834 5.523913 5.906038 4.789403 2.516226 19 H 3.415072 4.963397 6.016822 5.536791 3.661348 11 12 13 14 15 11 S 0.000000 12 O 1.434964 0.000000 13 O 1.434148 2.537576 0.000000 14 C 2.224040 3.109454 3.003307 0.000000 15 H 2.846759 3.492802 3.484335 1.085036 0.000000 16 H 2.514392 3.732226 2.823184 1.088273 1.790307 17 C 2.224179 3.109813 3.003519 2.738316 3.798206 18 H 2.846931 3.493347 3.484634 3.798198 4.838389 19 H 2.514418 3.732407 2.823285 2.708678 3.751857 16 17 18 19 16 H 0.000000 17 C 2.708721 0.000000 18 H 3.751898 1.085032 0.000000 19 H 2.246899 1.088269 1.790315 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0815325 0.7095403 0.6615281 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0693386685 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000024 0.000000 0.000032 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.651325018362E-02 A.U. after 15 cycles NFock= 14 Conv=0.57D-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=2.86D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.54D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.24D-05 Max=3.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=1.12D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.33D-07 Max=5.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.81D-08 Max=8.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.41D-08 Max=1.70D-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 0.005336703 -0.003811090 0.004953650 2 6 0.005337733 0.003808778 0.004954004 3 6 -0.002924304 0.001035113 -0.003703441 4 6 0.001613454 0.003529813 -0.000190400 5 6 0.001613098 -0.003529945 -0.000191601 6 6 -0.002924494 -0.001033340 -0.003703459 7 1 -0.000119154 0.000112785 -0.000074297 8 1 -0.000132670 -0.000081138 0.000043217 9 1 -0.000132632 0.000081129 0.000043235 10 1 -0.000119163 -0.000112734 -0.000074321 11 16 0.034578139 -0.000012353 -0.037524522 12 8 -0.001651125 0.000012630 -0.009112344 13 8 0.005421287 0.000006556 0.002903685 14 6 -0.023427770 0.015502831 0.020257398 15 1 -0.001470186 0.001259088 0.001947137 16 1 0.001951145 -0.001255699 -0.001364905 17 6 -0.023430273 -0.015508312 0.020254232 18 1 -0.001470757 -0.001259905 0.001947238 19 1 0.001950968 0.001255796 -0.001364503 ------------------------------------------------------------------- Cartesian Forces: Max 0.037524522 RMS 0.009704626 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 = 0.000005114 at pt 27 Maximum DWI gradient std dev = 0.005920012 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 1.22135 # 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 0.718070 0.712788 -0.650080 2 6 0 0.717992 -0.712475 -0.650337 3 6 0 1.835578 -1.409511 -0.090516 4 6 0 2.900849 -0.713269 0.425330 5 6 0 2.900931 0.712952 0.425584 6 6 0 1.835737 1.409498 -0.090011 7 1 0 1.821930 -2.498280 -0.084117 8 1 0 3.758503 -1.235057 0.847966 9 1 0 3.758646 1.234491 0.848402 10 1 0 1.822216 2.498266 -0.083230 11 16 0 -1.720391 0.000011 0.299847 12 8 0 -1.383575 -0.000547 1.696863 13 8 0 -3.069293 0.000067 -0.191718 14 6 0 -0.521922 -1.359748 -0.938644 15 1 0 -0.626024 -2.410198 -0.685840 16 1 0 -1.064231 -1.131591 -1.855185 17 6 0 -0.521760 1.360307 -0.938152 18 1 0 -0.625764 2.410668 -0.684953 19 1 0 -1.064152 1.132503 -1.854727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425263 0.000000 3 C 2.462943 1.431173 0.000000 4 C 2.820402 2.433501 1.373191 0.000000 5 C 2.433503 2.820403 2.430264 1.426221 0.000000 6 C 1.431175 2.462943 2.819009 2.430263 1.373190 7 H 3.442351 2.174485 1.088873 2.147060 3.425792 8 H 3.909281 3.429681 2.146817 1.089245 2.169925 9 H 3.429683 3.909280 3.401545 2.169925 1.089245 10 H 2.174486 3.442351 3.907807 3.425790 2.147059 11 S 2.712288 2.712232 3.845003 4.677646 4.677682 12 O 3.230155 3.229981 3.942442 4.525600 4.525729 13 O 3.881003 3.880925 5.104401 6.044187 6.044241 14 C 2.432335 1.428100 2.505913 3.740818 4.227661 15 H 3.400133 2.165618 2.723099 4.068551 4.840324 16 H 2.833832 2.191719 3.405904 4.593212 4.932215 17 C 1.428091 2.432334 3.734625 4.227654 3.740810 18 H 2.165618 3.400132 4.583156 4.840321 4.068551 19 H 2.191723 2.833821 4.240603 4.932218 4.593226 6 7 8 9 10 6 C 0.000000 7 H 3.907807 0.000000 8 H 3.401544 2.492956 0.000000 9 H 2.146817 4.307440 2.469548 0.000000 10 H 1.088873 4.996546 4.307439 2.492955 0.000000 11 S 3.845087 4.351658 5.643059 5.643111 4.351792 12 O 3.942730 4.436871 5.355895 5.356085 4.437329 13 O 5.104524 5.493394 7.016073 7.016153 5.493599 14 C 3.734629 2.742282 4.639996 5.314778 4.594669 15 H 4.583160 2.522362 4.791409 5.904489 5.518155 16 H 4.240611 3.651636 5.529601 6.013972 4.964600 17 C 2.505905 4.594666 5.314771 4.639987 2.742274 18 H 2.723102 5.518150 5.904485 4.791411 2.522370 19 H 3.405923 4.964587 6.013975 5.529620 3.651661 11 12 13 14 15 11 S 0.000000 12 O 1.437045 0.000000 13 O 1.435679 2.531479 0.000000 14 C 2.195252 3.088004 2.982633 0.000000 15 H 2.824592 3.472402 3.467434 1.085446 0.000000 16 H 2.520958 3.741428 2.840431 1.089129 1.787240 17 C 2.195396 3.088358 2.982841 2.720055 3.780375 18 H 2.824766 3.472935 3.467724 3.780367 4.820865 19 H 2.520987 3.741607 2.840528 2.710081 3.756193 16 17 18 19 16 H 0.000000 17 C 2.710125 0.000000 18 H 3.756234 1.085442 0.000000 19 H 2.264094 1.089125 1.787249 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0970847 0.7112032 0.6628496 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3444270526 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000017 0.000000 0.000070 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113512656281E-01 A.U. after 17 cycles NFock= 16 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-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= 36 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 0.005335813 -0.003365319 0.005966936 2 6 0.005336780 0.003362558 0.005967126 3 6 -0.003193572 0.001031206 -0.004306588 4 6 0.001875287 0.003932298 -0.000336161 5 6 0.001874807 -0.003932453 -0.000337524 6 6 -0.003193908 -0.001029247 -0.004306617 7 1 -0.000120019 0.000113066 -0.000077684 8 1 -0.000156652 -0.000101707 0.000057225 9 1 -0.000156609 0.000101703 0.000057249 10 1 -0.000120050 -0.000113028 -0.000077700 11 16 0.039881743 -0.000011855 -0.043710567 12 8 -0.001614371 0.000014020 -0.011201475 13 8 0.006744157 0.000007037 0.003121875 14 6 -0.026658724 0.018189670 0.023650257 15 1 -0.001732697 0.001464748 0.002262701 16 1 0.002146901 -0.001457165 -0.001319519 17 6 -0.026662322 -0.018197046 0.023646775 18 1 -0.001733416 -0.001465773 0.002262842 19 1 0.002146852 0.001457287 -0.001319151 ------------------------------------------------------------------- Cartesian Forces: Max 0.043710567 RMS 0.011217759 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 = 0.000005482 at pt 28 Maximum DWI gradient std dev = 0.004699821 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 1.46564 # 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 0.720610 0.711254 -0.646958 2 6 0 0.720533 -0.710943 -0.647215 3 6 0 1.833986 -1.409030 -0.092717 4 6 0 2.901805 -0.711301 0.425123 5 6 0 2.901886 0.710984 0.425376 6 6 0 1.834146 1.409018 -0.092212 7 1 0 1.821276 -2.497660 -0.084575 8 1 0 3.757551 -1.235690 0.848318 9 1 0 3.757694 1.235125 0.848753 10 1 0 1.821562 2.497646 -0.083688 11 16 0 -1.712750 0.000009 0.291430 12 8 0 -1.384133 -0.000541 1.692430 13 8 0 -3.066618 0.000070 -0.190571 14 6 0 -0.535412 -1.350435 -0.926442 15 1 0 -0.636683 -2.401289 -0.671946 16 1 0 -1.052012 -1.140246 -1.863164 17 6 0 -0.535252 1.350990 -0.925952 18 1 0 -0.636427 2.401753 -0.671058 19 1 0 -1.051934 1.141160 -1.862704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422197 0.000000 3 C 2.458129 1.426384 0.000000 4 C 2.816137 2.430608 1.376670 0.000000 5 C 2.430610 2.816137 2.429669 1.422285 0.000000 6 C 1.426387 2.458129 2.818049 2.429668 1.376669 7 H 3.438731 2.172684 1.088734 2.149049 3.423911 8 H 3.905055 3.425705 2.148417 1.089211 2.168083 9 H 3.425707 3.905054 3.402731 2.168083 1.089210 10 H 2.172686 3.438731 3.906707 3.423909 2.149048 11 S 2.703273 2.703216 3.835661 4.670969 4.671006 12 O 3.226350 3.226179 3.940416 4.525539 4.525666 13 O 3.880357 3.880280 5.100103 6.042118 6.042171 14 C 2.430281 1.436772 2.512484 3.748289 4.229879 15 H 3.395702 2.167929 2.724755 4.071918 4.838577 16 H 2.837146 2.191973 3.396426 4.588345 4.929277 17 C 1.436764 2.430280 3.731660 4.229871 3.748281 18 H 2.167929 3.395701 4.578153 4.838574 4.071919 19 H 2.191978 2.837135 4.238497 4.929281 4.588360 6 7 8 9 10 6 C 0.000000 7 H 3.906707 0.000000 8 H 3.402730 2.492392 0.000000 9 H 2.148417 4.307493 2.470815 0.000000 10 H 1.088734 4.995306 4.307492 2.492391 0.000000 11 S 3.835747 4.343855 5.635714 5.635768 4.343993 12 O 3.940700 4.434861 5.354907 5.355095 4.435315 13 O 5.100224 5.490118 7.012537 7.012616 5.490320 14 C 3.731665 2.752970 4.646769 5.316690 4.590565 15 H 4.578158 2.529003 4.793654 5.903099 5.512584 16 H 4.238505 3.641666 5.522059 6.010836 4.965705 17 C 2.512476 4.590561 5.316682 4.646761 2.752962 18 H 2.724759 5.512578 5.903095 4.793657 2.529014 19 H 3.396445 4.965691 6.010840 5.522078 3.641693 11 12 13 14 15 11 S 0.000000 12 O 1.439024 0.000000 13 O 1.437109 2.525163 0.000000 14 C 2.166342 3.066110 2.961819 0.000000 15 H 2.802186 3.451455 3.450048 1.085964 0.000000 16 H 2.525675 3.748530 2.855963 1.090185 1.783739 17 C 2.166488 3.066457 2.962023 2.701425 3.762234 18 H 2.802361 3.451978 3.450330 3.762225 4.803041 19 H 2.525707 3.748708 2.856058 2.711352 3.760224 16 17 18 19 16 H 0.000000 17 C 2.711396 0.000000 18 H 3.760264 1.085960 0.000000 19 H 2.281407 1.090180 1.783748 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1129804 0.7129280 0.6641756 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6314366335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000000 0.000000 0.000118 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.167594590657E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-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= 29 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 0.004758840 -0.002627067 0.006790299 2 6 0.004759719 0.002623997 0.006790216 3 6 -0.003234276 0.000914415 -0.004675966 4 6 0.002022303 0.004040387 -0.000538715 5 6 0.002021755 -0.004040522 -0.000540131 6 6 -0.003234736 -0.000912388 -0.004675996 7 1 -0.000109090 0.000101974 -0.000081807 8 1 -0.000171478 -0.000118014 0.000063786 9 1 -0.000171445 0.000118010 0.000063815 10 1 -0.000109142 -0.000101940 -0.000081809 11 16 0.043584344 -0.000010935 -0.048331658 12 8 -0.001409628 0.000015156 -0.013112522 13 8 0.007935370 0.000007405 0.003143910 14 6 -0.028549855 0.020147568 0.026180409 15 1 -0.001952630 0.001621687 0.002524161 16 1 0.002184015 -0.001573497 -0.001109878 17 6 -0.028554649 -0.020156924 0.026177051 18 1 -0.001953497 -0.001622912 0.002524372 19 1 0.002184081 0.001573601 -0.001109538 ------------------------------------------------------------------- Cartesian Forces: Max 0.048331658 RMS 0.012281382 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 = 0.003792450 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.70992 # 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 0.722621 0.710196 -0.643701 2 6 0 0.722545 -0.709886 -0.643958 3 6 0 1.832520 -1.408653 -0.094898 4 6 0 2.902742 -0.709468 0.424825 5 6 0 2.902823 0.709151 0.425077 6 6 0 1.832679 1.408642 -0.094393 7 1 0 1.820743 -2.497160 -0.085035 8 1 0 3.756603 -1.236358 0.848660 9 1 0 3.756746 1.235792 0.849096 10 1 0 1.821029 2.497146 -0.084148 11 16 0 -1.705088 0.000007 0.282885 12 8 0 -1.384560 -0.000536 1.687662 13 8 0 -3.063733 0.000073 -0.189519 14 6 0 -0.548637 -1.340980 -0.914050 15 1 0 -0.647729 -2.392220 -0.657661 16 1 0 -1.040679 -1.148812 -1.869099 17 6 0 -0.548480 1.341531 -0.913562 18 1 0 -0.647477 2.392676 -0.656771 19 1 0 -1.040600 1.149726 -1.868637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420083 0.000000 3 C 2.454095 1.421896 0.000000 4 C 2.812493 2.428077 1.379981 0.000000 5 C 2.428079 2.812493 2.429201 1.418619 0.000000 6 C 1.421898 2.454095 2.817295 2.429199 1.379980 7 H 3.435857 2.170894 1.088615 2.150935 3.422213 8 H 3.901443 3.422074 2.149903 1.089187 2.166418 9 H 3.422076 3.901443 3.403948 2.166418 1.089187 10 H 2.170896 3.435857 3.905831 3.422211 2.150934 11 S 2.693827 2.693768 3.826449 4.664290 4.664328 12 O 3.221895 3.221726 3.938263 4.525295 4.525420 13 O 3.879051 3.878976 5.095758 6.039841 6.039893 14 C 2.428273 1.444691 2.519027 3.755451 4.231888 15 H 3.391613 2.169811 2.726855 4.075447 4.837069 16 H 2.840201 2.191479 3.386824 4.583195 4.926102 17 C 1.444682 2.428271 3.728657 4.231880 3.755443 18 H 2.169811 3.391610 4.573423 4.837066 4.075450 19 H 2.191485 2.840190 4.236305 4.926106 4.583211 6 7 8 9 10 6 C 0.000000 7 H 3.905831 0.000000 8 H 3.403947 2.491779 0.000000 9 H 2.149903 4.307626 2.472151 0.000000 10 H 1.088615 4.994306 4.307625 2.491778 0.000000 11 S 3.826537 4.336208 5.628390 5.628446 4.336348 12 O 3.938544 4.432781 5.353759 5.353946 4.433230 13 O 5.095877 5.486820 7.008820 7.008898 5.487019 14 C 3.728663 2.763690 4.653298 5.318342 4.586422 15 H 4.573428 2.536191 4.796161 5.901880 5.507230 16 H 4.236312 3.631620 5.514326 6.007513 4.966732 17 C 2.519020 4.586417 5.318334 4.653291 2.763683 18 H 2.726861 5.507222 5.901876 4.796166 2.536205 19 H 3.386844 4.966720 6.007517 5.514346 3.631647 11 12 13 14 15 11 S 0.000000 12 O 1.440881 0.000000 13 O 1.438429 2.518616 0.000000 14 C 2.137354 3.043758 2.940931 0.000000 15 H 2.779458 3.429812 3.432098 1.086581 0.000000 16 H 2.528291 3.753310 2.869438 1.091399 1.779903 17 C 2.137501 3.044098 2.941130 2.682511 3.743825 18 H 2.779633 3.430324 3.432370 3.743815 4.784896 19 H 2.528328 3.753488 2.869531 2.712357 3.763800 16 17 18 19 16 H 0.000000 17 C 2.712401 0.000000 18 H 3.763839 1.086577 0.000000 19 H 2.298539 1.091394 1.779912 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1292514 0.7147239 0.6655079 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9317048574 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= -0.000024 0.000000 0.000170 Rot= 1.000000 0.000000 0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.225351521560E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-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= 29 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 0.003806126 -0.001821917 0.007449020 2 6 0.003806978 0.001818631 0.007448646 3 6 -0.003109156 0.000717207 -0.004839605 4 6 0.002066087 0.003915060 -0.000787071 5 6 0.002065505 -0.003915126 -0.000788460 6 6 -0.003109712 -0.000715213 -0.004839605 7 1 -0.000090116 0.000083073 -0.000088697 8 1 -0.000177300 -0.000129053 0.000061801 9 1 -0.000177281 0.000129050 0.000061831 10 1 -0.000090188 -0.000083037 -0.000088684 11 16 0.045813379 -0.000009651 -0.051466759 12 8 -0.001063248 0.000016037 -0.014786373 13 8 0.008946201 0.000007666 0.002987364 14 6 -0.029304965 0.021365037 0.027905130 15 1 -0.002122772 0.001727579 0.002732945 16 1 0.002087531 -0.001617311 -0.000798691 17 6 -0.029310991 -0.021376402 0.027902314 18 1 -0.002123774 -0.001728997 0.002733244 19 1 0.002087694 0.001617368 -0.000798351 ------------------------------------------------------------------- Cartesian Forces: Max 0.051466759 RMS 0.012940148 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 = 0.000004355 at pt 67 Maximum DWI gradient std dev = 0.003171212 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.95420 # 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 0.724090 0.709527 -0.640291 2 6 0 0.724014 -0.709219 -0.640549 3 6 0 1.831183 -1.408387 -0.097040 4 6 0 2.903648 -0.707790 0.424419 5 6 0 2.903729 0.707473 0.424671 6 6 0 1.831343 1.408376 -0.096536 7 1 0 1.820336 -2.496786 -0.085526 8 1 0 3.755677 -1.237048 0.848958 9 1 0 3.755820 1.236482 0.849394 10 1 0 1.820622 2.496772 -0.084639 11 16 0 -1.697416 0.000006 0.274211 12 8 0 -1.384839 -0.000531 1.682539 13 8 0 -3.060640 0.000075 -0.188580 14 6 0 -0.561556 -1.331447 -0.901467 15 1 0 -0.659168 -2.383014 -0.642880 16 1 0 -1.030443 -1.157207 -1.872984 17 6 0 -0.561402 1.331992 -0.900979 18 1 0 -0.658923 2.383463 -0.641989 19 1 0 -1.030363 1.158122 -1.872521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418746 0.000000 3 C 2.450783 1.417766 0.000000 4 C 2.809425 2.425895 1.383089 0.000000 5 C 2.425897 2.809425 2.428868 1.415263 0.000000 6 C 1.417769 2.450783 2.816763 2.428867 1.383089 7 H 3.433652 2.169186 1.088514 2.152699 3.420719 8 H 3.898401 3.418803 2.151266 1.089174 2.164947 9 H 3.418805 3.898401 3.405186 2.164946 1.089173 10 H 2.169188 3.433652 3.905193 3.420717 2.152698 11 S 2.683920 2.683861 3.817383 4.657610 4.657648 12 O 3.216722 3.216556 3.935957 4.524843 4.524966 13 O 3.877054 3.876981 5.091373 6.037348 6.037399 14 C 2.426247 1.451873 2.525514 3.762255 4.233679 15 H 3.387805 2.171357 2.729412 4.079113 4.835806 16 H 2.842994 2.190367 3.377273 4.577894 4.922800 17 C 1.451864 2.426244 3.725648 4.233670 3.762247 18 H 2.171356 3.387801 4.568996 4.835802 4.079117 19 H 2.190373 2.842983 4.234117 4.922805 4.577910 6 7 8 9 10 6 C 0.000000 7 H 3.905193 0.000000 8 H 3.405185 2.491133 0.000000 9 H 2.151266 4.307837 2.473529 0.000000 10 H 1.088514 4.993558 4.307836 2.491133 0.000000 11 S 3.817473 4.328737 5.621108 5.621165 4.328881 12 O 3.936235 4.430631 5.352451 5.352636 4.431074 13 O 5.091491 5.483509 7.004936 7.005014 5.483704 14 C 3.725655 2.774380 4.659549 5.319728 4.582274 15 H 4.569002 2.543920 4.798924 5.900827 5.502119 16 H 4.234124 3.621660 5.506567 6.004115 4.967727 17 C 2.525508 4.582268 5.319719 4.659542 2.774376 18 H 2.729420 5.502109 5.900822 4.798931 2.543937 19 H 3.377294 4.967714 6.004120 5.506588 3.621688 11 12 13 14 15 11 S 0.000000 12 O 1.442599 0.000000 13 O 1.439637 2.511851 0.000000 14 C 2.108355 3.020963 2.920031 0.000000 15 H 2.756411 3.407403 3.413586 1.087286 0.000000 16 H 2.528723 3.755694 2.880663 1.092731 1.775839 17 C 2.108503 3.021296 2.920223 2.663439 3.725244 18 H 2.756585 3.407904 3.413849 3.725233 4.766478 19 H 2.528764 3.755872 2.880755 2.713057 3.766888 16 17 18 19 16 H 0.000000 17 C 2.713099 0.000000 18 H 3.766925 1.087280 0.000000 19 H 2.315328 1.092726 1.775849 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1459050 0.7165957 0.6668462 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2456435896 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= -0.000052 0.000000 0.000224 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.285054761728E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-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= 27 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 0.002664628 -0.001092575 0.007977597 2 6 0.002665516 0.001089134 0.007976929 3 6 -0.002884298 0.000474054 -0.004839080 4 6 0.002025617 0.003628565 -0.001068829 5 6 0.002025011 -0.003628536 -0.001070142 6 6 -0.002884951 -0.000472150 -0.004839043 7 1 -0.000066916 0.000059807 -0.000099498 8 1 -0.000175261 -0.000134477 0.000051055 9 1 -0.000175250 0.000134481 0.000051087 10 1 -0.000067007 -0.000059777 -0.000099471 11 16 0.046737924 -0.000008129 -0.053241519 12 8 -0.000600966 0.000016691 -0.016183078 13 8 0.009747249 0.000007849 0.002669455 14 6 -0.029155451 0.021870322 0.028908845 15 1 -0.002238740 0.001782764 0.002891574 16 1 0.001892605 -0.001608379 -0.000442586 17 6 -0.029162677 -0.021883648 0.028906937 18 1 -0.002239864 -0.001784368 0.002891971 19 1 0.001892832 0.001608372 -0.000442203 ------------------------------------------------------------------- Cartesian Forces: Max 0.053241519 RMS 0.013247384 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 = 0.002670820 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 2.19848 # 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 0.725026 0.709162 -0.636703 2 6 0 0.724950 -0.708855 -0.636961 3 6 0 1.829971 -1.408233 -0.099136 4 6 0 2.904514 -0.706277 0.423888 5 6 0 2.904595 0.705960 0.424139 6 6 0 1.830129 1.408224 -0.098631 7 1 0 1.820056 -2.496539 -0.086082 8 1 0 3.754786 -1.237746 0.849175 9 1 0 3.754929 1.237180 0.849611 10 1 0 1.820340 2.496526 -0.085195 11 16 0 -1.689751 0.000004 0.265419 12 8 0 -1.384948 -0.000525 1.677048 13 8 0 -3.057346 0.000078 -0.187777 14 6 0 -0.574143 -1.321912 -0.888693 15 1 0 -0.670974 -2.373719 -0.627520 16 1 0 -1.021442 -1.165413 -1.874890 17 6 0 -0.573992 1.322451 -0.888205 18 1 0 -0.670734 2.374159 -0.626627 19 1 0 -1.021362 1.166327 -1.874424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418017 0.000000 3 C 2.448110 1.414022 0.000000 4 C 2.806865 2.424027 1.385980 0.000000 5 C 2.424029 2.806865 2.428672 1.412237 0.000000 6 C 1.414024 2.448110 2.816457 2.428671 1.385980 7 H 3.432025 2.167612 1.088430 2.154335 3.419437 8 H 3.895860 3.415879 2.152504 1.089169 2.163671 9 H 3.415882 3.895860 3.406435 2.163670 1.089169 10 H 2.167613 3.432025 3.904796 3.419436 2.154334 11 S 2.673551 2.673490 3.808474 4.650937 4.650976 12 O 3.210777 3.210613 3.933469 4.524155 4.524277 13 O 3.874361 3.874289 5.086950 6.034637 6.034687 14 C 2.424169 1.458372 2.531919 3.768677 4.235257 15 H 3.384236 2.172662 2.732412 4.082883 4.834780 16 H 2.845573 2.188789 3.367910 4.572561 4.919485 17 C 1.458363 2.424165 3.722674 4.235248 3.768670 18 H 2.172662 3.384230 4.564894 4.834777 4.082888 19 H 2.188795 2.845563 4.232033 4.919490 4.572578 6 7 8 9 10 6 C 0.000000 7 H 3.904796 0.000000 8 H 3.406434 2.490471 0.000000 9 H 2.152504 4.308122 2.474925 0.000000 10 H 1.088429 4.993065 4.308121 2.490472 0.000000 11 S 3.808565 4.321461 5.613891 5.613949 4.321607 12 O 3.933743 4.428404 5.350977 5.351160 4.428842 13 O 5.087066 5.480190 7.000901 7.000978 5.480383 14 C 3.722682 2.784981 4.665500 5.320856 4.578168 15 H 4.564902 2.552150 4.801917 5.899926 5.497276 16 H 4.232040 3.611903 5.498919 6.000757 4.968755 17 C 2.531913 4.578160 5.320847 4.665494 2.784979 18 H 2.732422 5.497265 5.899921 4.801926 2.552170 19 H 3.367931 4.968744 6.000762 5.498940 3.611930 11 12 13 14 15 11 S 0.000000 12 O 1.444161 0.000000 13 O 1.440730 2.504892 0.000000 14 C 2.079427 2.997748 2.899179 0.000000 15 H 2.733095 3.384205 3.394563 1.088065 0.000000 16 H 2.527005 3.755710 2.889571 1.094145 1.771655 17 C 2.079575 2.998073 2.899365 2.644363 3.706620 18 H 2.733267 3.384692 3.394815 3.706609 4.747878 19 H 2.527050 3.755888 2.889663 2.713486 3.769545 16 17 18 19 16 H 0.000000 17 C 2.713526 0.000000 18 H 3.769579 1.088059 0.000000 19 H 2.331740 1.094140 1.771665 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1629326 0.7185461 0.6681889 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5731016533 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= -0.000082 0.000000 0.000276 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.345249560597E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-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 0.001473917 -0.000504189 0.008403755 2 6 0.001474932 0.000500605 0.008402799 3 6 -0.002612271 0.000214664 -0.004713259 4 6 0.001919445 0.003243866 -0.001372816 5 6 0.001918825 -0.003243713 -0.001374028 6 6 -0.002613027 -0.000212900 -0.004713174 7 1 -0.000042667 0.000035024 -0.000114649 8 1 -0.000166701 -0.000134452 0.000031745 9 1 -0.000166701 0.000134467 0.000031778 10 1 -0.000042776 -0.000034997 -0.000114606 11 16 0.046510727 -0.000006441 -0.053775279 12 8 -0.000046044 0.000017130 -0.017273450 13 8 0.010320973 0.000007971 0.002205736 14 6 -0.028295430 0.021705498 0.029269019 15 1 -0.002298619 0.001789085 0.003003006 16 1 0.001634397 -0.001566607 -0.000084445 17 6 -0.028303778 -0.021720671 0.029268338 18 1 -0.002299847 -0.001790860 0.003003511 19 1 0.001634644 0.001566520 -0.000083981 ------------------------------------------------------------------- Cartesian Forces: Max 0.053775279 RMS 0.013248372 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 = 0.000003281 at pt 67 Maximum DWI gradient std dev = 0.002284593 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 2.44277 # 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 0.725447 0.709024 -0.632902 2 6 0 0.725372 -0.708719 -0.633160 3 6 0 1.828868 -1.408192 -0.101180 4 6 0 2.905332 -0.704929 0.423213 5 6 0 2.905412 0.704612 0.423463 6 6 0 1.829027 1.408184 -0.100675 7 1 0 1.819895 -2.496418 -0.086736 8 1 0 3.753943 -1.238439 0.849271 9 1 0 3.754086 1.237874 0.849707 10 1 0 1.820179 2.496405 -0.085849 11 16 0 -1.682112 0.000004 0.256522 12 8 0 -1.384862 -0.000519 1.671179 13 8 0 -3.053859 0.000080 -0.187140 14 6 0 -0.586379 -1.312464 -0.875730 15 1 0 -0.683096 -2.364391 -0.611499 16 1 0 -1.013751 -1.173470 -1.874929 17 6 0 -0.586232 1.312996 -0.875243 18 1 0 -0.682863 2.364821 -0.610603 19 1 0 -1.013670 1.174384 -1.874461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417743 0.000000 3 C 2.445991 1.410663 0.000000 4 C 2.804735 2.422429 1.388647 0.000000 5 C 2.422432 2.804734 2.428609 1.409541 0.000000 6 C 1.410666 2.445991 2.816376 2.428608 1.388647 7 H 3.430885 2.166202 1.088359 2.155842 3.418369 8 H 3.893743 3.413275 2.153621 1.089174 2.162583 9 H 3.413278 3.893742 3.407685 2.162582 1.089174 10 H 2.166203 3.430885 3.904637 3.418368 2.155841 11 S 2.662729 2.662668 3.799730 4.644282 4.644322 12 O 3.204005 3.203843 3.930758 4.523204 4.523324 13 O 3.870976 3.870906 5.082484 6.031709 6.031759 14 C 2.422038 1.464253 2.538210 3.774704 4.236638 15 H 3.380877 2.173822 2.735819 4.086717 4.833976 16 H 2.848021 2.186900 3.358834 4.567296 4.916263 17 C 1.464245 2.422032 3.719778 4.236629 3.774699 18 H 2.173822 3.380870 4.561134 4.833972 4.086724 19 H 2.186906 2.848011 4.230159 4.916268 4.567313 6 7 8 9 10 6 C 0.000000 7 H 3.904638 0.000000 8 H 3.407684 2.489812 0.000000 9 H 2.153622 4.308475 2.476313 0.000000 10 H 1.088359 4.992824 4.308474 2.489812 0.000000 11 S 3.799823 4.314395 5.606763 5.606821 4.314543 12 O 3.931029 4.426087 5.349327 5.349507 4.426519 13 O 5.082598 5.476866 6.996731 6.996806 5.477056 14 C 3.719787 2.795427 4.671135 5.321747 4.574158 15 H 4.561143 2.560815 4.805095 5.899154 5.492726 16 H 4.230165 3.602413 5.491484 5.997541 4.969905 17 C 2.538206 4.574148 5.321737 4.671130 2.795427 18 H 2.735832 5.492712 5.899150 4.805106 2.560840 19 H 3.358854 4.969893 5.997546 5.491504 3.602440 11 12 13 14 15 11 S 0.000000 12 O 1.445549 0.000000 13 O 1.441709 2.497779 0.000000 14 C 2.050658 2.974142 2.878435 0.000000 15 H 2.709586 3.360206 3.375103 1.088909 0.000000 16 H 2.523257 3.753454 2.896185 1.095611 1.767450 17 C 2.050804 2.974458 2.878613 2.625461 3.688105 18 H 2.709754 3.360679 3.375343 3.688093 4.729212 19 H 2.523306 3.753631 2.896275 2.713753 3.771907 16 17 18 19 16 H 0.000000 17 C 2.713790 0.000000 18 H 3.771937 1.088902 0.000000 19 H 2.347854 1.095606 1.767459 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1803141 0.7205768 0.6695333 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9135867906 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= -0.000113 0.000000 0.000327 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.404691254539E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-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= 46 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 0.000327680 -0.000070340 0.008744902 2 6 0.000328873 0.000066604 0.008743664 3 6 -0.002330066 -0.000037975 -0.004493521 4 6 0.001764056 0.002810086 -0.001689291 5 6 0.001763418 -0.002809792 -0.001690396 6 6 -0.002330960 0.000039571 -0.004493391 7 1 -0.000019668 0.000010816 -0.000134027 8 1 -0.000152811 -0.000129464 0.000004191 9 1 -0.000152819 0.000129497 0.000004218 10 1 -0.000019795 -0.000010794 -0.000133971 11 16 0.045254669 -0.000004677 -0.053168383 12 8 0.000580248 0.000017369 -0.018034228 13 8 0.010656766 0.000008042 0.001610700 14 6 -0.026871319 0.020915432 0.029047301 15 1 -0.002302315 0.001749150 0.003070163 16 1 0.001344067 -0.001509309 0.000246295 17 6 -0.026880682 -0.020932265 0.029048117 18 1 -0.002303629 -0.001751076 0.003070784 19 1 0.001344287 0.001509125 0.000246874 ------------------------------------------------------------------- Cartesian Forces: Max 0.053168383 RMS 0.012978055 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= -0.0000951079 Current lowest Hessian eigenvalue = 0.0004006359 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 = 0.001994573 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 2.68705 # 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 0.725376 0.709051 -0.628842 2 6 0 0.725301 -0.708748 -0.629101 3 6 0 1.827859 -1.408261 -0.103171 4 6 0 2.906096 -0.703741 0.422369 5 6 0 2.906176 0.703425 0.422619 6 6 0 1.828017 1.408253 -0.102666 7 1 0 1.819847 -2.496420 -0.087527 8 1 0 3.753161 -1.239116 0.849198 9 1 0 3.753304 1.238550 0.849635 10 1 0 1.820130 2.496406 -0.086639 11 16 0 -1.674525 0.000003 0.247535 12 8 0 -1.384549 -0.000514 1.664920 13 8 0 -3.050186 0.000083 -0.186707 14 6 0 -0.598248 -1.303206 -0.862580 15 1 0 -0.695476 -2.355098 -0.594718 16 1 0 -1.007393 -1.181476 -1.873232 17 6 0 -0.598106 1.303729 -0.862092 18 1 0 -0.695251 2.355518 -0.593817 19 1 0 -1.007310 1.182389 -1.872761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417799 0.000000 3 C 2.444343 1.407678 0.000000 4 C 2.802957 2.421050 1.391092 0.000000 5 C 2.421052 2.802957 2.428671 1.407166 0.000000 6 C 1.407680 2.444343 2.816514 2.428670 1.391091 7 H 3.430150 2.164972 1.088300 2.157227 3.417509 8 H 3.891971 3.410952 2.154624 1.089186 2.161670 9 H 3.410955 3.891970 3.408928 2.161669 1.089186 10 H 2.164973 3.430150 3.904710 3.417508 2.157226 11 S 2.651473 2.651411 3.791160 4.637663 4.637702 12 O 3.196343 3.196184 3.927781 4.521957 4.522075 13 O 3.866909 3.866840 5.077965 6.028568 6.028617 14 C 2.419874 1.469583 2.544353 3.780328 4.237841 15 H 3.377721 2.174916 2.739588 4.090571 4.833367 16 H 2.850454 2.184848 3.350105 4.562172 4.913228 17 C 1.469575 2.419867 3.717009 4.237831 3.780323 18 H 2.174916 3.377712 4.557724 4.833363 4.090579 19 H 2.184853 2.850444 4.228605 4.913233 4.562188 6 7 8 9 10 6 C 0.000000 7 H 3.904710 0.000000 8 H 3.408927 2.489170 0.000000 9 H 2.154624 4.308890 2.477666 0.000000 10 H 1.088300 4.992826 4.308889 2.489171 0.000000 11 S 3.791254 4.307555 5.599749 5.599808 4.307705 12 O 3.928048 4.423660 5.347485 5.347663 4.424086 13 O 5.078077 5.473535 6.992441 6.992516 5.473721 14 C 3.717020 2.805646 4.676436 5.322425 4.570305 15 H 4.557735 2.569838 4.808397 5.898484 5.488490 16 H 4.228611 3.593202 5.484325 5.994561 4.971279 17 C 2.544352 4.570293 5.322414 4.676433 2.805650 18 H 2.739602 5.488473 5.898478 4.808410 2.569868 19 H 3.350124 4.971268 5.994567 5.484345 3.593229 11 12 13 14 15 11 S 0.000000 12 O 1.446744 0.000000 13 O 1.442570 2.490556 0.000000 14 C 2.022148 2.950176 2.857860 0.000000 15 H 2.685969 3.335394 3.355296 1.089808 0.000000 16 H 2.517659 3.749058 2.900595 1.097103 1.763315 17 C 2.022289 2.950480 2.858030 2.606935 3.669876 18 H 2.686131 3.335852 3.355522 3.669864 4.710616 19 H 2.517710 3.749234 2.900683 2.714033 3.774182 16 17 18 19 16 H 0.000000 17 C 2.714068 0.000000 18 H 3.774210 1.089802 0.000000 19 H 2.363865 1.097097 1.763323 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1980189 0.7226905 0.6708757 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2663698404 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= -0.000143 0.000000 0.000375 Rot= 1.000000 0.000000 -0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.462288635037E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-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= 43 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 -0.000715201 0.000222862 0.009008892 2 6 -0.000713756 -0.000226783 0.009007374 3 6 -0.002061461 -0.000267451 -0.004203419 4 6 0.001574044 0.002363575 -0.002009605 5 6 0.001573390 -0.002363111 -0.002010610 6 6 -0.002062517 0.000268841 -0.004203234 7 1 0.000000635 -0.000011403 -0.000157061 8 1 -0.000134535 -0.000120155 -0.000031283 9 1 -0.000134558 0.000120205 -0.000031268 10 1 0.000000488 0.000011428 -0.000156993 11 16 0.043066240 -0.000002896 -0.051504910 12 8 0.001257606 0.000017414 -0.018445081 13 8 0.010747758 0.000008071 0.000898563 14 6 -0.024990098 0.019544737 0.028290898 15 1 -0.002250881 0.001666014 0.003095516 16 1 0.001047645 -0.001450422 0.000530911 17 6 -0.025000337 -0.019562992 0.028293422 18 1 -0.002252259 -0.001668067 0.003096260 19 1 0.001047797 0.001450134 0.000531628 ------------------------------------------------------------------- Cartesian Forces: Max 0.051504910 RMS 0.012463460 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 = 0.001786469 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 2.93133 # 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 0.724827 0.709195 -0.624465 2 6 0 0.724753 -0.708894 -0.624725 3 6 0 1.826922 -1.408436 -0.105110 4 6 0 2.906803 -0.702706 0.421329 5 6 0 2.906883 0.702390 0.421579 6 6 0 1.827079 1.408429 -0.104605 7 1 0 1.819902 -2.496539 -0.088499 8 1 0 3.752454 -1.239763 0.848897 9 1 0 3.752597 1.239199 0.849334 10 1 0 1.820184 2.496526 -0.087611 11 16 0 -1.667020 0.000003 0.238474 12 8 0 -1.383969 -0.000507 1.658257 13 8 0 -3.046336 0.000086 -0.186528 14 6 0 -0.609731 -1.294256 -0.849240 15 1 0 -0.708045 -2.345919 -0.577045 16 1 0 -1.002346 -1.189588 -1.869931 17 6 0 -0.609594 1.294771 -0.848750 18 1 0 -0.707827 2.346326 -0.576140 19 1 0 -1.002263 1.190499 -1.869456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418089 0.000000 3 C 2.443093 1.405039 0.000000 4 C 2.801458 2.419836 1.393318 0.000000 5 C 2.419839 2.801457 2.428848 1.405096 0.000000 6 C 1.405041 2.443093 2.816865 2.428848 1.393318 7 H 3.429749 2.163923 1.088252 2.158498 3.416848 8 H 3.890470 3.408864 2.155517 1.089206 2.160914 9 H 3.408867 3.890469 3.410155 2.160914 1.089206 10 H 2.163925 3.429748 3.905007 3.416847 2.158497 11 S 2.639801 2.639739 3.782774 4.631100 4.631140 12 O 3.187714 3.187558 3.924481 4.520376 4.520492 13 O 3.862162 3.862095 5.073382 6.025219 6.025266 14 C 2.417723 1.474416 2.550303 3.785536 4.238885 15 H 3.374773 2.176014 2.743657 4.094389 4.832922 16 H 2.853015 2.182768 3.341743 4.557233 4.910465 17 C 1.474409 2.417714 3.714423 4.238875 3.785533 18 H 2.176013 3.374762 4.554675 4.832918 4.094398 19 H 2.182773 2.853004 4.227490 4.910470 4.557248 6 7 8 9 10 6 C 0.000000 7 H 3.905008 0.000000 8 H 3.410155 2.488564 0.000000 9 H 2.155517 4.309359 2.478962 0.000000 10 H 1.088251 4.993065 4.309358 2.488565 0.000000 11 S 3.782869 4.300960 5.592882 5.592942 4.301111 12 O 3.924744 4.421099 5.345433 5.345609 4.421519 13 O 5.073492 5.470193 6.988052 6.988125 5.470376 14 C 3.714435 2.815551 4.681377 5.322917 4.566683 15 H 4.554688 2.579124 4.811750 5.897876 5.484593 16 H 4.227495 3.584230 5.477469 5.991902 4.973005 17 C 2.550303 4.566668 5.322906 4.681376 2.815559 18 H 2.743674 5.484574 5.897870 4.811766 2.579160 19 H 3.341761 4.972994 5.991907 5.477488 3.584255 11 12 13 14 15 11 S 0.000000 12 O 1.447723 0.000000 13 O 1.443308 2.483283 0.000000 14 C 1.994013 2.925880 2.837526 0.000000 15 H 2.662339 3.309743 3.335243 1.090757 0.000000 16 H 2.510436 3.742681 2.902941 1.098596 1.759337 17 C 1.994149 2.926173 2.837686 2.589027 3.652141 18 H 2.662495 3.310185 3.335455 3.652129 4.692245 19 H 2.510488 3.742853 2.903026 2.714577 3.776657 16 17 18 19 16 H 0.000000 17 C 2.714609 0.000000 18 H 3.776682 1.090750 0.000000 19 H 2.380087 1.098590 1.759345 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2160047 0.7248904 0.6722113 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6304858682 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= -0.000170 0.000000 0.000420 Rot= 1.000000 0.000000 -0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517066948903E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-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 -0.001619277 0.000400962 0.009195648 2 6 -0.001617542 -0.000405106 0.009193835 3 6 -0.001820321 -0.000462990 -0.003859897 4 6 0.001362892 0.001930421 -0.002325728 5 6 0.001362206 -0.001929776 -0.002326650 6 6 -0.001821585 0.000464155 -0.003859658 7 1 0.000017496 -0.000030542 -0.000182790 8 1 -0.000112404 -0.000107316 -0.000074276 9 1 -0.000112440 0.000107392 -0.000074276 10 1 0.000017327 0.000030566 -0.000182711 11 16 0.040024783 -0.000001209 -0.048860776 12 8 0.001965425 0.000017271 -0.018486783 13 8 0.010588902 0.000008066 0.000084043 14 6 -0.022731728 0.017639701 0.027037618 15 1 -0.002145995 0.001543082 0.003080773 16 1 0.000766141 -0.001400433 0.000758564 17 6 -0.022742665 -0.017659051 0.027041992 18 1 -0.002147409 -0.001545232 0.003081637 19 1 0.000766192 0.001400039 0.000759436 ------------------------------------------------------------------- Cartesian Forces: Max 0.048860776 RMS 0.011727327 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 = 0.001652371 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 3.17561 # 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 0.723811 0.709420 -0.619698 2 6 0 0.723738 -0.709120 -0.619959 3 6 0 1.826035 -1.408715 -0.107001 4 6 0 2.907449 -0.701813 0.420053 5 6 0 2.907529 0.701497 0.420303 6 6 0 1.826191 1.408708 -0.106496 7 1 0 1.820053 -2.496773 -0.089704 8 1 0 3.751842 -1.240371 0.848287 9 1 0 3.751985 1.239806 0.848724 10 1 0 1.820334 2.496760 -0.088816 11 16 0 -1.659637 0.000002 0.229357 12 8 0 -1.383071 -0.000501 1.651170 13 8 0 -3.042318 0.000089 -0.186668 14 6 0 -0.620797 -1.285765 -0.835704 15 1 0 -0.720718 -2.336946 -0.558308 16 1 0 -0.998553 -1.198035 -1.865144 17 6 0 -0.620666 1.286269 -0.835211 18 1 0 -0.720509 2.337340 -0.557397 19 1 0 -0.998470 1.198943 -1.864663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418540 0.000000 3 C 2.442181 1.402718 0.000000 4 C 2.800167 2.418734 1.395333 0.000000 5 C 2.418737 2.800166 2.429130 1.403310 0.000000 6 C 1.402720 2.442181 2.817424 2.429130 1.395333 7 H 3.429622 2.163048 1.088212 2.159668 3.416378 8 H 3.889169 3.406962 2.156305 1.089233 2.160298 9 H 3.406965 3.889168 3.411358 2.160297 1.089233 10 H 2.163050 3.429622 3.905522 3.416377 2.159667 11 S 2.627735 2.627673 3.774589 4.624628 4.624668 12 O 3.178015 3.177862 3.920790 4.518412 4.518526 13 O 3.856733 3.856669 5.068721 6.021669 6.021716 14 C 2.415655 1.478796 2.555994 3.790309 4.239792 15 H 3.372058 2.177170 2.747952 4.098103 4.832596 16 H 2.855881 2.180782 3.333729 4.552496 4.908051 17 C 1.478789 2.415643 3.712084 4.239782 3.790307 18 H 2.177169 3.372044 4.551996 4.832591 4.098114 19 H 2.180785 2.855870 4.226947 4.908055 4.552510 6 7 8 9 10 6 C 0.000000 7 H 3.905522 0.000000 8 H 3.411358 2.488008 0.000000 9 H 2.156306 4.309876 2.480177 0.000000 10 H 1.088211 4.993533 4.309876 2.488009 0.000000 11 S 3.774685 4.294639 5.586206 5.586267 4.294791 12 O 3.921049 4.418373 5.343148 5.343321 4.418786 13 O 5.068828 5.466843 6.983587 6.983659 5.467022 14 C 3.712099 2.825032 4.685921 5.323253 4.563382 15 H 4.552011 2.588562 4.815058 5.897285 5.481066 16 H 4.226953 3.575395 5.470901 5.989638 4.975236 17 C 2.555998 4.563364 5.323241 4.685922 2.825044 18 H 2.747972 5.481044 5.897278 4.815077 2.588604 19 H 3.333746 4.975225 5.989642 5.470920 3.575419 11 12 13 14 15 11 S 0.000000 12 O 1.448462 0.000000 13 O 1.443913 2.476035 0.000000 14 C 1.966403 2.901294 2.817522 0.000000 15 H 2.638809 3.283212 3.315068 1.091748 0.000000 16 H 2.501851 3.734489 2.903404 1.100065 1.755600 17 C 1.966532 2.901574 2.817670 2.572034 3.635158 18 H 2.638956 3.283634 3.315264 3.635145 4.674286 19 H 2.501903 3.734657 2.903486 2.715726 3.779712 16 17 18 19 16 H 0.000000 17 C 2.715755 0.000000 18 H 3.779733 1.091741 0.000000 19 H 2.396978 1.100061 1.755606 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2342111 0.7271814 0.6735327 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0046259267 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= -0.000194 0.000000 0.000464 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.568153864609E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-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 -0.002363723 0.000491880 0.009298314 2 6 -0.002361674 -0.000496284 0.009296191 3 6 -0.001613019 -0.000617803 -0.003474699 4 6 0.001143840 0.001528730 -0.002629607 5 6 0.001143108 -0.001527888 -0.002630471 6 6 -0.001614542 0.000618717 -0.003474394 7 1 0.000030686 -0.000046013 -0.000209857 8 1 -0.000086692 -0.000091741 -0.000124421 9 1 -0.000086742 0.000091847 -0.000124442 10 1 0.000030490 0.000046038 -0.000209769 11 16 0.036204574 0.000000289 -0.045314676 12 8 0.002681153 0.000016938 -0.018140525 13 8 0.010176116 0.000008024 -0.000816599 14 6 -0.020161694 0.015253979 0.025322659 15 1 -0.001989743 0.001384319 0.003026627 16 1 0.000516093 -0.001366428 0.000924055 17 6 -0.020173093 -0.015274009 0.025328924 18 1 -0.001991163 -0.001386530 0.003027604 19 1 0.000516024 0.001365934 0.000925086 ------------------------------------------------------------------- Cartesian Forces: Max 0.045314676 RMS 0.010792207 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 = 0.001592616 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 3.41988 # 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 0.722322 0.709700 -0.614445 2 6 0 0.722250 -0.709403 -0.614707 3 6 0 1.825171 -1.409096 -0.108845 4 6 0 2.908034 -0.701050 0.418489 5 6 0 2.908113 0.700734 0.418738 6 6 0 1.825326 1.409090 -0.108340 7 1 0 1.820295 -2.497120 -0.091207 8 1 0 3.751357 -1.240924 0.847259 9 1 0 3.751499 1.240360 0.847695 10 1 0 1.820575 2.497107 -0.090317 11 16 0 -1.652432 0.000003 0.220208 12 8 0 -1.381786 -0.000494 1.643638 13 8 0 -3.038145 0.000093 -0.187219 14 6 0 -0.631396 -1.277926 -0.821964 15 1 0 -0.733384 -2.328299 -0.538279 16 1 0 -0.995920 -1.207132 -1.858970 17 6 0 -0.631271 1.278419 -0.821467 18 1 0 -0.733185 2.328678 -0.537361 19 1 0 -0.995838 1.208037 -1.858481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419103 0.000000 3 C 2.441558 1.400679 0.000000 4 C 2.799019 2.417689 1.397142 0.000000 5 C 2.417692 2.799017 2.429505 1.401784 0.000000 6 C 1.400681 2.441557 2.818186 2.429505 1.397142 7 H 3.429726 2.162334 1.088178 2.160749 3.416089 8 H 3.888003 3.405194 2.156991 1.089266 2.159798 9 H 3.405198 3.888001 3.412526 2.159797 1.089266 10 H 2.162336 3.429725 3.906250 3.416089 2.160748 11 S 2.615296 2.615235 3.766637 4.618295 4.618335 12 O 3.167109 3.166961 3.916622 4.516008 4.516120 13 O 3.850607 3.850546 5.063971 6.017934 6.017979 14 C 2.413767 1.482744 2.561341 3.794612 4.240586 15 H 3.369617 2.178424 2.752372 4.101618 4.832331 16 H 2.859273 2.178998 3.326000 4.547944 4.906056 17 C 1.482739 2.413754 3.710077 4.240575 3.794611 18 H 2.178424 3.369601 4.549699 4.832326 4.101631 19 H 2.179000 2.859262 4.227139 4.906060 4.547958 6 7 8 9 10 6 C 0.000000 7 H 3.906250 0.000000 8 H 3.412526 2.487518 0.000000 9 H 2.156992 4.310435 2.481284 0.000000 10 H 1.088178 4.994228 4.310434 2.487519 0.000000 11 S 3.766733 4.288640 5.579787 5.579848 4.288792 12 O 3.916876 4.415445 5.340603 5.340773 4.415849 13 O 5.064075 5.463491 6.979083 6.979154 5.463665 14 C 3.710094 2.833943 4.690011 5.323467 4.560520 15 H 4.549716 2.598009 4.818195 5.896646 5.477949 16 H 4.227145 3.566528 5.464563 5.987841 4.978169 17 C 2.561347 4.560499 5.323454 4.690014 2.833961 18 H 2.752396 5.477923 5.896638 4.818216 2.598058 19 H 3.326017 4.978158 5.987846 5.464581 3.566551 11 12 13 14 15 11 S 0.000000 12 O 1.448932 0.000000 13 O 1.444367 2.468920 0.000000 14 C 1.939520 2.876476 2.797977 0.000000 15 H 2.615519 3.255743 3.294931 1.092777 0.000000 16 H 2.492220 3.724665 2.902210 1.101485 1.752188 17 C 1.939640 2.876740 2.798112 2.556345 3.619259 18 H 2.615656 3.256145 3.295110 3.619247 4.656976 19 H 2.492270 3.724828 2.902286 2.717940 3.783845 16 17 18 19 16 H 0.000000 17 C 2.717967 0.000000 18 H 3.783864 1.092770 0.000000 19 H 2.415169 1.101481 1.752193 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2525471 0.7295691 0.6748290 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3868450189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= -0.000214 0.000000 0.000508 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.614787515373E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-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 -0.002935943 0.000521289 0.009303878 2 6 -0.002933580 -0.000525987 0.009301437 3 6 -0.001440155 -0.000727845 -0.003055753 4 6 0.000930813 0.001170460 -0.002912695 5 6 0.000930014 -0.001169411 -0.002913530 6 6 -0.001441983 0.000728488 -0.003055369 7 1 0.000040304 -0.000057402 -0.000236457 8 1 -0.000057395 -0.000074255 -0.000181194 9 1 -0.000057461 0.000074397 -0.000181242 10 1 0.000040077 0.000057429 -0.000236360 11 16 0.031690446 0.000001485 -0.040962510 12 8 0.003377829 0.000016408 -0.017389165 13 8 0.009506957 0.000007940 -0.001783771 14 6 -0.017343771 0.012458866 0.023187319 15 1 -0.001784748 0.001194762 0.002932587 16 1 0.000310126 -0.001351996 0.001026294 17 6 -0.017355318 -0.012479054 0.023195390 18 1 -0.001786140 -0.001196989 0.002933665 19 1 0.000309928 0.001351418 0.001027476 ------------------------------------------------------------------- Cartesian Forces: Max 0.040962510 RMS 0.009685397 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 = 0.001616162 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.66413 # 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 0.720342 0.710020 -0.608583 2 6 0 0.720271 -0.709727 -0.608847 3 6 0 1.824302 -1.409579 -0.110639 4 6 0 2.908562 -0.700405 0.416564 5 6 0 2.908641 0.700090 0.416812 6 6 0 1.824457 1.409573 -0.110133 7 1 0 1.820627 -2.497580 -0.093083 8 1 0 3.751048 -1.241408 0.845652 9 1 0 3.751189 1.240846 0.846088 10 1 0 1.820905 2.497568 -0.092193 11 16 0 -1.645494 0.000003 0.211060 12 8 0 -1.380024 -0.000486 1.635643 13 8 0 -3.033843 0.000096 -0.188308 14 6 0 -0.641444 -1.271002 -0.808020 15 1 0 -0.745875 -2.320140 -0.516668 16 1 0 -0.994311 -1.217312 -1.851484 17 6 0 -0.641327 1.271482 -0.807518 18 1 0 -0.745686 2.320502 -0.515742 19 1 0 -0.994231 1.218213 -1.850987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419747 0.000000 3 C 2.441184 1.398888 0.000000 4 C 2.797952 2.416645 1.398746 0.000000 5 C 2.416648 2.797950 2.429958 1.400495 0.000000 6 C 1.398891 2.441182 2.819151 2.429959 1.398746 7 H 3.430025 2.161762 1.088149 2.161755 3.415972 8 H 3.886908 3.403507 2.157573 1.089304 2.159391 9 H 3.403510 3.886906 3.413645 2.159390 1.089304 10 H 2.161764 3.430024 3.907192 3.415971 2.161755 11 S 2.602521 2.602462 3.758975 4.612183 4.612223 12 O 3.154823 3.154679 3.911873 4.513093 4.513203 13 O 3.843765 3.843706 5.059129 6.014046 6.014090 14 C 2.412195 1.486260 2.566213 3.798386 4.241288 15 H 3.367508 2.179796 2.756772 4.104799 4.832045 16 H 2.863467 2.177517 3.318447 4.543528 4.904552 17 C 1.486256 2.412179 3.708511 4.241276 3.798387 18 H 2.179795 3.367490 4.547796 4.832039 4.104814 19 H 2.177518 2.863456 4.228265 4.904556 4.543541 6 7 8 9 10 6 C 0.000000 7 H 3.907192 0.000000 8 H 3.413646 2.487110 0.000000 9 H 2.157574 4.311026 2.482254 0.000000 10 H 1.088149 4.995148 4.311026 2.487111 0.000000 11 S 3.759070 4.283038 5.573730 5.573791 4.283189 12 O 3.912121 4.412271 5.337777 5.337945 4.412667 13 O 5.059230 5.460159 6.974607 6.974676 5.460327 14 C 3.708530 2.842081 4.693559 5.323597 4.558255 15 H 4.547816 2.607267 4.820984 5.895872 5.475294 16 H 4.228271 3.557377 5.458347 5.986586 4.982055 17 C 2.566223 4.558230 5.323584 4.693565 2.842105 18 H 2.756800 5.475264 5.895864 4.821009 2.607323 19 H 3.318462 4.982044 5.986590 5.458364 3.557399 11 12 13 14 15 11 S 0.000000 12 O 1.449107 0.000000 13 O 1.444648 2.462096 0.000000 14 C 1.913660 2.851526 2.779083 0.000000 15 H 2.592675 3.227287 3.275074 1.093838 0.000000 16 H 2.481932 3.713421 2.899643 1.102821 1.749195 17 C 1.913769 2.851773 2.779204 2.542484 3.604895 18 H 2.592800 3.227666 3.275234 3.604885 4.640642 19 H 2.481978 3.713576 2.899711 2.721842 3.789726 16 17 18 19 16 H 0.000000 17 C 2.721867 0.000000 18 H 3.789743 1.093831 0.000000 19 H 2.435525 1.102817 1.749199 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2708673 0.7320579 0.6760826 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7739844392 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= -0.000226 0.000000 0.000551 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.656352815809E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-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 -0.003326932 0.000510245 0.009193510 2 6 -0.003324294 -0.000515251 0.009190754 3 6 -0.001297349 -0.000790662 -0.002608749 4 6 0.000739296 0.000862914 -0.003165367 5 6 0.000738404 -0.000861658 -0.003166195 6 6 -0.001299528 0.000791021 -0.002608273 7 1 0.000046623 -0.000064365 -0.000260145 8 1 -0.000024277 -0.000055754 -0.000243719 9 1 -0.000024358 0.000055940 -0.000243800 10 1 0.000046356 0.000064388 -0.000260041 11 16 0.026600016 0.000002239 -0.035937922 12 8 0.004020365 0.000015671 -0.016221745 13 8 0.008583548 0.000007801 -0.002791471 14 6 -0.014354765 0.009359116 0.020690862 15 1 -0.001534968 0.000981684 0.002797103 16 1 0.000157267 -0.001356604 0.001067570 17 6 -0.014366060 -0.009378821 0.020700485 18 1 -0.001536292 -0.000983875 0.002798260 19 1 0.000156947 0.001355970 0.001068882 ------------------------------------------------------------------- Cartesian Forces: Max 0.035937922 RMS 0.008445461 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 = 0.001738583 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 3.90835 # 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 0.717841 0.710372 -0.601964 2 6 0 0.717772 -0.710082 -0.602229 3 6 0 1.823399 -1.410164 -0.112368 4 6 0 2.909044 -0.699867 0.414176 5 6 0 2.909122 0.699553 0.414424 6 6 0 1.823552 1.410158 -0.111862 7 1 0 1.821051 -2.498153 -0.095426 8 1 0 3.750997 -1.241805 0.843238 9 1 0 3.751138 1.241244 0.843673 10 1 0 1.821326 2.498141 -0.094535 11 16 0 -1.638957 0.000004 0.201973 12 8 0 -1.377668 -0.000478 1.627188 13 8 0 -3.029461 0.000101 -0.190118 14 6 0 -0.650802 -1.265352 -0.793888 15 1 0 -0.757918 -2.312697 -0.493137 16 1 0 -0.993525 -1.229148 -1.842749 17 6 0 -0.650693 1.265818 -0.793379 18 1 0 -0.757740 2.313041 -0.492201 19 1 0 -0.993448 1.230043 -1.842240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420454 0.000000 3 C 2.441031 1.397315 0.000000 4 C 2.796906 2.415545 1.400141 0.000000 5 C 2.415548 2.796903 2.430475 1.399420 0.000000 6 C 1.397318 2.441030 2.820321 2.430476 1.400142 7 H 3.430493 2.161312 1.088124 2.162697 3.416017 8 H 3.885825 3.401846 2.158046 1.089346 2.159052 9 H 3.401850 3.885822 3.414697 2.159051 1.089346 10 H 2.161315 3.430492 3.908346 3.416016 2.162697 11 S 2.589485 2.589428 3.751705 4.606427 4.606466 12 O 3.140952 3.140813 3.906418 4.509594 4.509701 13 O 3.836193 3.836138 5.054221 6.010073 6.010115 14 C 2.411121 1.489313 2.570431 3.801539 4.241925 15 H 3.365806 2.181270 2.760933 4.107438 4.831614 16 H 2.868808 2.176432 3.310898 4.539151 4.903608 17 C 1.489310 2.411103 3.707531 4.241914 3.801543 18 H 2.181269 3.365786 4.546295 4.831608 4.107455 19 H 2.176432 2.868795 4.230577 4.903612 4.539164 6 7 8 9 10 6 C 0.000000 7 H 3.908346 0.000000 8 H 3.414698 2.486804 0.000000 9 H 2.158047 4.311639 2.483049 0.000000 10 H 1.088123 4.996294 4.311640 2.486804 0.000000 11 S 3.751799 4.277954 5.568206 5.568266 4.278103 12 O 3.906660 4.408807 5.334667 5.334831 4.409193 13 O 5.054317 5.456895 6.970278 6.970344 5.457058 14 C 3.707552 2.849159 4.696443 5.323693 4.556796 15 H 4.546317 2.616037 4.823175 5.894840 5.473166 16 H 4.230582 3.547583 5.452080 5.985944 4.987215 17 C 2.570445 4.556768 5.323679 4.696452 2.849189 18 H 2.760964 5.473132 5.894831 4.823203 2.616100 19 H 3.310912 4.987205 5.985949 5.452096 3.547605 11 12 13 14 15 11 S 0.000000 12 O 1.448969 0.000000 13 O 1.444728 2.455815 0.000000 14 C 1.889263 2.826632 2.761146 0.000000 15 H 2.570602 3.197847 3.255881 1.094923 0.000000 16 H 2.471494 3.701034 2.896079 1.104028 1.746723 17 C 1.889359 2.826860 2.761250 2.531170 3.592688 18 H 2.570712 3.198200 3.256020 3.592679 4.625738 19 H 2.471535 3.701180 2.896138 2.728267 3.798231 16 17 18 19 16 H 0.000000 17 C 2.728290 0.000000 18 H 3.798246 1.094917 0.000000 19 H 2.459191 1.104025 1.746725 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2889316 0.7346459 0.6772643 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1606113935 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= -0.000226 0.000000 0.000593 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.692451261820E-01 A.U. after 14 cycles NFock= 13 Conv=0.56D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.32D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.96D-04 Max=7.72D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.43D-05 Max=3.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.22D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.95D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.63D-07 Max=7.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.16D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.61D-08 Max=2.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.67D-09 Max=7.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003528828 0.000474394 0.008943410 2 6 -0.003525981 -0.000479694 0.008940381 3 6 -0.001175725 -0.000804770 -0.002139387 4 6 0.000587805 0.000609875 -0.003376147 5 6 0.000586806 -0.000608405 -0.003376992 6 6 -0.001178279 0.000804821 -0.002138784 7 1 0.000049928 -0.000066599 -0.000277579 8 1 0.000012901 -0.000037261 -0.000310366 9 1 0.000012800 0.000037493 -0.000310479 10 1 0.000049616 0.000066620 -0.000277466 11 16 0.021115772 0.000002447 -0.030441119 12 8 0.004560020 0.000014712 -0.014645667 13 8 0.007420603 0.000007585 -0.003801845 14 6 -0.011302345 0.006116636 0.017927541 15 1 -0.001247777 0.000756087 0.002618174 16 1 0.000062494 -0.001374494 0.001053640 17 6 -0.011312904 -0.006135112 0.017938258 18 1 -0.001248987 -0.000758181 0.002619383 19 1 0.000062080 0.001373847 0.001055044 ------------------------------------------------------------------- Cartesian Forces: Max 0.030441119 RMS 0.007130808 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 = 0.001979229 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 = 0.24415 NET REACTION COORDINATE UP TO THIS POINT = 4.15249 # 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 0.714791 0.710749 -0.594427 2 6 0 0.714725 -0.710464 -0.594695 3 6 0 1.822434 -1.410847 -0.113999 4 6 0 2.909510 -0.699425 0.411195 5 6 0 2.909587 0.699112 0.411442 6 6 0 1.822585 1.410841 -0.113493 7 1 0 1.821573 -2.498833 -0.098322 8 1 0 3.751341 -1.242089 0.839688 9 1 0 3.751481 1.241531 0.840122 10 1 0 1.821845 2.498821 -0.097429 11 16 0 -1.633036 0.000005 0.193052 12 8 0 -1.374585 -0.000468 1.618336 13 8 0 -3.025104 0.000105 -0.192899 14 6 0 -0.659252 -1.261444 -0.779635 15 1 0 -0.769066 -2.306285 -0.467375 16 1 0 -0.993268 -1.243344 -1.832836 17 6 0 -0.659151 1.261895 -0.779116 18 1 0 -0.768900 2.306609 -0.466426 19 1 0 -0.993196 1.244232 -1.832313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421213 0.000000 3 C 2.441077 1.395932 0.000000 4 C 2.795828 2.414336 1.401315 0.000000 5 C 2.414340 2.795825 2.431032 1.398537 0.000000 6 C 1.395935 2.441074 2.821688 2.431033 1.401316 7 H 3.431108 2.160964 1.088099 2.163581 3.416210 8 H 3.884701 3.400165 2.158398 1.089390 2.158751 9 H 3.400169 3.884698 3.415652 2.158750 1.089390 10 H 2.160967 3.431108 3.909703 3.416210 2.163581 11 S 2.576348 2.576294 3.745004 4.601251 4.601290 12 O 3.125323 3.125191 3.900139 4.505463 4.505567 13 O 3.827931 3.827881 5.049321 6.006157 6.006197 14 C 2.410776 1.491843 2.573745 3.803946 4.242530 15 H 3.364591 2.182772 2.764518 4.109235 4.830861 16 H 2.875691 2.175820 3.303126 4.534667 4.903284 17 C 1.491841 2.410756 3.707317 4.242518 3.803951 18 H 2.182771 3.364569 4.545184 4.830854 4.109253 19 H 2.175819 2.875679 4.234363 4.903289 4.534679 6 7 8 9 10 6 C 0.000000 7 H 3.909704 0.000000 8 H 3.415654 2.486619 0.000000 9 H 2.158400 4.312256 2.483620 0.000000 10 H 1.088099 4.997654 4.312256 2.486619 0.000000 11 S 3.745096 4.273571 5.563493 5.563552 4.273718 12 O 3.900374 4.405016 5.331326 5.331485 4.405390 13 O 5.049413 5.453799 6.966312 6.966376 5.453954 14 C 3.707340 2.854789 4.698502 5.323821 4.556407 15 H 4.545208 2.623869 4.824418 5.893378 5.471629 16 H 4.234367 3.536683 5.445522 5.985980 4.994026 17 C 2.573763 4.556375 5.323806 4.698514 2.854825 18 H 2.764553 5.471592 5.893367 4.824449 2.623941 19 H 3.303139 4.994016 5.985986 5.445538 3.536704 11 12 13 14 15 11 S 0.000000 12 O 1.448528 0.000000 13 O 1.444581 2.450467 0.000000 14 C 1.866983 2.802147 2.744635 0.000000 15 H 2.549819 3.167591 3.237975 1.096020 0.000000 16 H 2.461593 3.687917 2.892044 1.105046 1.744877 17 C 1.867064 2.802353 2.744722 2.523339 3.583458 18 H 2.549914 3.167916 3.238091 3.583451 4.612894 19 H 2.461626 3.688051 2.892090 2.738259 3.810442 16 17 18 19 16 H 0.000000 17 C 2.738280 0.000000 18 H 3.810457 1.096014 0.000000 19 H 2.487576 1.105044 1.744879 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3063467 0.7373122 0.6783263 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5373436922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= -0.000207 0.000000 0.000632 Rot= 1.000000 0.000000 -0.000073 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.723004568544E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-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= 44 RMS=1.09D-07 Max=1.67D-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 -0.003535704 0.000423750 0.008528859 2 6 -0.003532763 -0.000429279 0.008525641 3 6 -0.001061842 -0.000769913 -0.001656832 4 6 0.000498477 0.000411966 -0.003531632 5 6 0.000497356 -0.000410298 -0.003532490 6 6 -0.001064756 0.000769658 -0.001656077 7 1 0.000050383 -0.000063903 -0.000284267 8 1 0.000053934 -0.000020010 -0.000378046 9 1 0.000053817 0.000020293 -0.000378191 10 1 0.000050018 0.000063915 -0.000284141 11 16 0.015526939 0.000002044 -0.024773831 12 8 0.004928251 0.000013526 -0.012711279 13 8 0.006061316 0.000007257 -0.004757411 14 6 -0.008344711 0.002976974 0.015047961 15 1 -0.000937636 0.000534769 0.002395367 16 1 0.000025031 -0.001392981 0.000994619 17 6 -0.008353996 -0.002993442 0.015059104 18 1 -0.000938683 -0.000536704 0.002396585 19 1 0.000024569 0.001392377 0.000996061 ------------------------------------------------------------------- Cartesian Forces: Max 0.024773831 RMS 0.005828194 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001355 at pt 33 Maximum DWI gradient std dev = 0.002350624 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 = 0.24403 NET REACTION COORDINATE UP TO THIS POINT = 4.39653 # 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 0.711203 0.711144 -0.585868 2 6 0 0.711140 -0.710865 -0.586140 3 6 0 1.821396 -1.411612 -0.115463 4 6 0 2.910023 -0.699068 0.407475 5 6 0 2.910099 0.698758 0.407720 6 6 0 1.821543 1.411606 -0.114955 7 1 0 1.822194 -2.499600 -0.101797 8 1 0 3.752286 -1.242236 0.834593 9 1 0 3.752425 1.241682 0.835025 10 1 0 1.822461 2.499588 -0.100903 11 16 0 -1.628035 0.000005 0.184481 12 8 0 -1.370679 -0.000458 1.609276 13 8 0 -3.020963 0.000111 -0.196949 14 6 0 -0.666497 -1.259794 -0.765419 15 1 0 -0.778661 -2.301282 -0.439289 16 1 0 -0.993120 -1.260589 -1.821884 17 6 0 -0.666405 1.260229 -0.764888 18 1 0 -0.778506 2.301582 -0.438325 19 1 0 -0.993054 1.261472 -1.821344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422009 0.000000 3 C 2.441291 1.394723 0.000000 4 C 2.794681 2.412985 1.402245 0.000000 5 C 2.412989 2.794676 2.431596 1.397826 0.000000 6 C 1.394726 2.441289 2.823218 2.431598 1.402247 7 H 3.431837 2.160695 1.088074 2.164404 3.416525 8 H 3.883502 3.398442 2.158618 1.089435 2.158462 9 H 3.398446 3.883498 3.416470 2.158460 1.089435 10 H 2.160698 3.431836 3.911228 3.416525 2.164404 11 S 2.563434 2.563383 3.739145 4.597000 4.597038 12 O 3.107937 3.107813 3.892996 4.500755 4.500855 13 O 3.819148 3.819103 5.044605 6.002564 6.002602 14 C 2.411409 1.493770 2.575869 3.805469 4.243138 15 H 3.363910 2.184147 2.767069 4.109804 4.829556 16 H 2.884473 2.175722 3.294872 4.529887 4.903601 17 C 1.493769 2.411388 3.708051 4.243126 3.805475 18 H 2.184147 3.363887 4.544397 4.829548 4.109823 19 H 2.175719 2.884462 4.239875 4.903607 4.529899 6 7 8 9 10 6 C 0.000000 7 H 3.911228 0.000000 8 H 3.416473 2.486574 0.000000 9 H 2.158620 4.312844 2.483918 0.000000 10 H 1.088074 4.999189 4.312844 2.486574 0.000000 11 S 3.739233 4.270136 5.560006 5.560065 4.270279 12 O 3.893222 4.400900 5.327937 5.328092 4.401260 13 O 5.044690 5.451034 6.963074 6.963135 5.451180 14 C 3.708075 2.858513 4.699574 5.324065 4.557351 15 H 4.544423 2.630148 4.824296 5.891282 5.470712 16 H 4.239877 3.524180 5.438391 5.986712 5.002820 17 C 2.575891 4.557316 5.324050 4.699588 2.858556 18 H 2.767107 5.470672 5.891269 4.824328 2.630226 19 H 3.294884 5.002812 5.986719 5.438406 3.524199 11 12 13 14 15 11 S 0.000000 12 O 1.447852 0.000000 13 O 1.444208 2.446607 0.000000 14 C 1.847690 2.778664 2.730206 0.000000 15 H 2.531096 3.137019 3.222275 1.097105 0.000000 16 H 2.453103 3.674689 2.888239 1.105804 1.743733 17 C 1.847755 2.778847 2.730274 2.520023 3.578125 18 H 2.531174 3.137313 3.222366 3.578119 4.602864 19 H 2.453126 3.674809 2.888270 2.752888 3.827434 16 17 18 19 16 H 0.000000 17 C 2.752909 0.000000 18 H 3.827449 1.097100 0.000000 19 H 2.522061 1.105803 1.743733 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3225318 0.7399952 0.6791960 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8893011476 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748358037541E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-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 -0.003350537 0.000363731 0.007936309 2 6 -0.003347678 -0.000369365 0.007933059 3 6 -0.000938837 -0.000689205 -0.001178758 4 6 0.000494469 0.000266612 -0.003618519 5 6 0.000493238 -0.000264770 -0.003619361 6 6 -0.000942042 0.000688661 -0.001177824 7 1 0.000047962 -0.000056431 -0.000274941 8 1 0.000097385 -0.000005460 -0.000441414 9 1 0.000097252 0.000005791 -0.000441583 10 1 0.000047544 0.000056432 -0.000274796 11 16 0.010255195 0.000001135 -0.019353156 12 8 0.005036863 0.000012132 -0.010548404 13 8 0.004600645 0.000006780 -0.005575474 14 6 -0.005696015 0.000271923 0.012270810 15 1 -0.000630516 0.000340675 0.002134081 16 1 0.000035223 -0.001391870 0.000905864 17 6 -0.005703564 -0.000285741 0.012281567 18 1 -0.000631358 -0.000342397 0.002135260 19 1 0.000034771 0.001391366 0.000907278 ------------------------------------------------------------------- Cartesian Forces: Max 0.019353156 RMS 0.004649686 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 = 0.002843011 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 = 0.24388 NET REACTION COORDINATE UP TO THIS POINT = 4.64041 # 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 0.707192 0.711541 -0.576349 2 6 0 0.707132 -0.711268 -0.576625 3 6 0 1.820309 -1.412416 -0.116652 4 6 0 2.910706 -0.698788 0.402904 5 6 0 2.910780 0.698480 0.403149 6 6 0 1.820453 1.412409 -0.116143 7 1 0 1.822893 -2.500406 -0.105716 8 1 0 3.754092 -1.242232 0.827553 9 1 0 3.754229 1.241683 0.827982 10 1 0 1.823153 2.500394 -0.104819 11 16 0 -1.624296 0.000005 0.176508 12 8 0 -1.366003 -0.000448 1.600360 13 8 0 -3.017311 0.000117 -0.202526 14 6 0 -0.672248 -1.260729 -0.751492 15 1 0 -0.785964 -2.297973 -0.409283 16 1 0 -0.992581 -1.281180 -1.810145 17 6 0 -0.672164 1.261149 -0.750948 18 1 0 -0.785820 2.298250 -0.408302 19 1 0 -0.992522 1.282057 -1.809585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422809 0.000000 3 C 2.441628 1.393681 0.000000 4 C 2.793464 2.411508 1.402914 0.000000 5 C 2.411512 2.793459 2.432119 1.397268 0.000000 6 C 1.393684 2.441625 2.824825 2.432122 1.402916 7 H 3.432621 2.160484 1.088048 2.165147 3.416916 8 H 3.882238 3.396704 2.158703 1.089476 2.158161 9 H 3.396709 3.882233 3.417107 2.158159 1.089476 10 H 2.160487 3.432620 3.912829 3.416917 2.165147 11 S 2.551257 2.551212 3.734460 4.594107 4.594143 12 O 3.089195 3.089081 3.885148 4.495756 4.495853 13 O 3.810222 3.810184 5.040357 5.999700 5.999735 14 C 2.413167 1.495050 2.576601 3.806043 4.243794 15 H 3.363718 2.185171 2.768123 4.108821 4.827494 16 H 2.895241 2.176097 3.285955 4.524646 4.904483 17 C 1.495051 2.413147 3.709812 4.243782 3.806051 18 H 2.185171 3.363694 4.543789 4.827484 4.108841 19 H 2.176094 2.895231 4.247143 4.904492 4.524657 6 7 8 9 10 6 C 0.000000 7 H 3.912830 0.000000 8 H 3.417110 2.486670 0.000000 9 H 2.158705 4.313361 2.483915 0.000000 10 H 1.088047 5.000801 4.313362 2.486669 0.000000 11 S 3.734545 4.267883 5.558244 5.558301 4.268020 12 O 3.885363 4.396538 5.324907 5.325057 4.396881 13 O 5.040435 5.448813 6.961063 6.961120 5.448947 14 C 3.709837 2.859991 4.699597 5.324519 4.559743 15 H 4.543817 2.634249 4.822496 5.888407 5.470330 16 H 4.247143 3.509770 5.430458 5.988051 5.013661 17 C 2.576624 4.559707 5.324502 4.699612 2.860038 18 H 2.768163 5.470287 5.888391 4.822528 2.634332 19 H 3.285965 5.013657 5.988061 5.430472 3.509786 11 12 13 14 15 11 S 0.000000 12 O 1.447090 0.000000 13 O 1.443661 2.444834 0.000000 14 C 1.832221 2.756957 2.718533 0.000000 15 H 2.515284 3.107046 3.209809 1.098140 0.000000 16 H 2.446894 3.662139 2.885428 1.106245 1.743264 17 C 1.832270 2.757116 2.718582 2.521878 3.577294 18 H 2.515347 3.107305 3.209877 3.577291 4.596222 19 H 2.446908 3.662244 2.885443 2.772705 3.849691 16 17 18 19 16 H 0.000000 17 C 2.772725 0.000000 18 H 3.849706 1.098136 0.000000 19 H 2.563237 1.106245 1.743264 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3368434 0.7425748 0.6797847 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1978503551 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= -0.000083 0.000000 0.000669 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769273500287E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.18D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.77D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.10D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.75D-06 Max=9.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.01D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.28D-08 Max=2.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.67D-09 Max=6.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002999714 0.000298019 0.007184965 2 6 -0.002997112 -0.000303573 0.007181913 3 6 -0.000790858 -0.000572863 -0.000733857 4 6 0.000589782 0.000167349 -0.003630188 5 6 0.000588486 -0.000165379 -0.003630949 6 6 -0.000794210 0.000572081 -0.000732722 7 1 0.000042729 -0.000045316 -0.000245697 8 1 0.000139808 0.000005050 -0.000493091 9 1 0.000139661 -0.000004683 -0.000493267 10 1 0.000042269 0.000045306 -0.000245531 11 16 0.005784267 0.000000039 -0.014632031 12 8 0.004800957 0.000010598 -0.008380408 13 8 0.003194170 0.000006129 -0.006160714 14 6 -0.003576494 -0.001665339 0.009843052 15 1 -0.000362945 0.000196517 0.001850515 16 1 0.000072618 -0.001348517 0.000806211 17 6 -0.003582088 0.001654425 0.009852665 18 1 -0.000363561 -0.000198001 0.001851604 19 1 0.000072236 0.001348156 0.000807530 ------------------------------------------------------------------- Cartesian Forces: Max 0.014632031 RMS 0.003695296 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 = 0.003449893 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24378 NET REACTION COORDINATE UP TO THIS POINT = 4.88419 # 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 0.702994 0.711913 -0.566143 2 6 0 0.702938 -0.711649 -0.566423 3 6 0 1.819255 -1.413194 -0.117453 4 6 0 2.911743 -0.698571 0.397456 5 6 0 2.911815 0.698266 0.397700 6 6 0 1.819393 1.413185 -0.116942 7 1 0 1.823620 -2.501178 -0.109710 8 1 0 3.757003 -1.242095 0.818351 9 1 0 3.757137 1.241553 0.818777 10 1 0 1.823872 2.501165 -0.108810 11 16 0 -1.622033 0.000005 0.169346 12 8 0 -1.360880 -0.000437 1.591998 13 8 0 -3.014409 0.000123 -0.209712 14 6 0 -0.676419 -1.264062 -0.738072 15 1 0 -0.790577 -2.296295 -0.378273 16 1 0 -0.991252 -1.304623 -1.797929 17 6 0 -0.676342 1.264468 -0.737515 18 1 0 -0.790442 2.296548 -0.377273 19 1 0 -0.991199 1.305495 -1.797347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423563 0.000000 3 C 2.442016 1.392804 0.000000 4 C 2.792232 2.409990 1.403334 0.000000 5 C 2.409994 2.792227 2.432556 1.396836 0.000000 6 C 1.392807 2.442013 2.826379 2.432559 1.403336 7 H 3.433378 2.160307 1.088020 2.165784 3.417319 8 H 3.880972 3.395039 2.158674 1.089512 2.157844 9 H 3.395042 3.880968 3.417542 2.157842 1.089512 10 H 2.160311 3.433377 3.914371 3.417320 2.165783 11 S 2.540376 2.540335 3.731200 4.592948 4.592983 12 O 3.069950 3.069846 3.877031 4.491061 4.491154 13 O 3.801681 3.801649 5.036893 5.998008 5.998040 14 C 2.415951 1.495744 2.576005 3.805800 4.244542 15 H 3.363832 2.185655 2.767511 4.106294 4.824649 16 H 2.907608 2.176811 3.276391 4.518892 4.905740 17 C 1.495745 2.415932 3.712460 4.244530 3.805808 18 H 2.185656 3.363810 4.543150 4.824636 4.106312 19 H 2.176808 2.907601 4.255815 4.905751 4.518902 6 7 8 9 10 6 C 0.000000 7 H 3.914372 0.000000 8 H 3.417546 2.486877 0.000000 9 H 2.158675 4.313770 2.483649 0.000000 10 H 1.088020 5.002343 4.313771 2.486876 0.000000 11 S 3.731281 4.266886 5.558602 5.558658 4.267017 12 O 3.877234 4.392102 5.322873 5.323017 4.392426 13 O 5.036963 5.447296 6.960751 6.960803 5.447417 14 C 3.712484 2.859282 4.698742 5.325252 4.563372 15 H 4.543180 2.635930 4.819101 5.884811 5.470245 16 H 4.255810 3.493613 5.421694 5.989772 5.026138 17 C 2.576029 4.563336 5.325235 4.698756 2.859329 18 H 2.767552 5.470200 5.884792 4.819131 2.636016 19 H 3.276399 5.026140 5.989784 5.421706 3.493624 11 12 13 14 15 11 S 0.000000 12 O 1.446423 0.000000 13 O 1.443051 2.445468 0.000000 14 C 1.820840 2.737602 2.709894 0.000000 15 H 2.502839 3.078666 3.201153 1.099087 0.000000 16 H 2.443380 3.650908 2.884087 1.106373 1.743303 17 C 1.820877 2.737738 2.709926 2.528530 3.580661 18 H 2.502888 3.078891 3.201199 3.580660 4.592844 19 H 2.443386 3.650997 2.884087 2.797101 3.876456 16 17 18 19 16 H 0.000000 17 C 2.797118 0.000000 18 H 3.876470 1.099083 0.000000 19 H 2.610117 1.106373 1.743302 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3489554 0.7448947 0.6800200 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4488241130 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786694578859E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-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=6.13D-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 -0.002540688 0.000232240 0.006339341 2 6 -0.002538477 -0.000237509 0.006336700 3 6 -0.000611346 -0.000439151 -0.000354146 4 6 0.000774397 0.000104070 -0.003574639 5 6 0.000773106 -0.000102035 -0.003575233 6 6 -0.000614648 0.000438217 -0.000352828 7 1 0.000035484 -0.000032913 -0.000197663 8 1 0.000176501 0.000011014 -0.000526553 9 1 0.000176344 -0.000010630 -0.000526713 10 1 0.000035003 0.000032893 -0.000197471 11 16 0.002440385 -0.000000822 -0.010893731 12 8 0.004188529 0.000009031 -0.006446856 13 8 0.002008568 0.000005322 -0.006449143 14 6 -0.002094732 -0.002687092 0.007923305 15 1 -0.000166670 0.000111293 0.001569624 16 1 0.000112048 -0.001250814 0.000711474 17 6 -0.002098503 0.002678835 0.007931304 18 1 -0.000167072 -0.000112547 0.001570579 19 1 0.000111770 0.001250599 0.000712649 ------------------------------------------------------------------- Cartesian Forces: Max 0.010893731 RMS 0.002990122 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 = 0.004197223 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 = 0.24385 NET REACTION COORDINATE UP TO THIS POINT = 5.12804 # 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 0.698889 0.712240 -0.555599 2 6 0 0.698837 -0.711986 -0.555883 3 6 0 1.818352 -1.413878 -0.117801 4 6 0 2.913355 -0.698401 0.391154 5 6 0 2.913425 0.698099 0.391397 6 6 0 1.818484 1.413868 -0.117288 7 1 0 1.824322 -2.501846 -0.113271 8 1 0 3.761182 -1.241875 0.806999 9 1 0 3.761312 1.241341 0.807422 10 1 0 1.824564 2.501832 -0.112367 11 16 0 -1.621211 0.000005 0.163046 12 8 0 -1.355876 -0.000426 1.584456 13 8 0 -3.012356 0.000130 -0.218396 14 6 0 -0.679231 -1.269076 -0.725173 15 1 0 -0.792759 -2.295767 -0.347213 16 1 0 -0.989019 -1.329762 -1.785437 17 6 0 -0.679160 1.269469 -0.724603 18 1 0 -0.792631 2.295997 -0.346193 19 1 0 -0.988971 1.330631 -1.784834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424226 0.000000 3 C 2.442385 1.392079 0.000000 4 C 2.791077 2.408559 1.403558 0.000000 5 C 2.408562 2.791072 2.432882 1.396500 0.000000 6 C 1.392082 2.442382 2.827746 2.432886 1.403560 7 H 3.434036 2.160144 1.087993 2.166299 3.417672 8 H 3.879803 3.393551 2.158570 1.089542 2.157525 9 H 3.393554 3.879799 3.417795 2.157524 1.089542 10 H 2.160148 3.434035 3.915719 3.417673 2.166299 11 S 2.531125 2.531089 3.729415 4.593701 4.593735 12 O 3.051194 3.051100 3.869270 4.487479 4.487567 13 O 3.793962 3.793937 5.034409 5.997795 5.997824 14 C 2.419419 1.496022 2.574450 3.805067 4.245432 15 H 3.364008 2.185581 2.765549 4.102688 4.821264 16 H 2.920841 2.177684 3.266408 4.512725 4.907127 17 C 1.496023 2.419401 3.715659 4.245420 3.805074 18 H 2.185582 3.363986 4.542309 4.821248 4.102702 19 H 2.177682 2.920839 4.265254 4.907142 4.512735 6 7 8 9 10 6 C 0.000000 7 H 3.915720 0.000000 8 H 3.417799 2.487136 0.000000 9 H 2.158572 4.314053 2.483216 0.000000 10 H 1.087993 5.003678 4.314054 2.487135 0.000000 11 S 3.729491 4.267002 5.561213 5.561267 4.267125 12 O 3.869460 4.387829 5.322585 5.322723 4.388132 13 O 5.034471 5.446502 6.962386 6.962434 5.446609 14 C 3.715683 2.856908 4.697399 5.326300 4.567743 15 H 4.542340 2.635586 4.814693 5.880806 5.470146 16 H 4.265243 3.476321 5.412287 5.991589 5.039497 17 C 2.574473 4.567708 5.326282 4.697412 2.856954 18 H 2.765587 5.470100 5.880782 4.814719 2.635669 19 H 3.266412 5.039506 5.991605 5.412297 3.476325 11 12 13 14 15 11 S 0.000000 12 O 1.445964 0.000000 13 O 1.442492 2.448306 0.000000 14 C 1.812960 2.720608 2.703919 0.000000 15 H 2.493445 3.052383 3.195990 1.099926 0.000000 16 H 2.442239 3.641140 2.884115 1.106260 1.743609 17 C 1.812986 2.720722 2.703936 2.538545 3.586953 18 H 2.493482 3.052574 3.196016 3.586953 4.591765 19 H 2.442239 3.641215 2.884103 2.824411 3.905895 16 17 18 19 16 H 0.000000 17 C 2.824426 0.000000 18 H 3.905908 1.099923 0.000000 19 H 2.660393 1.106262 1.743608 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3591446 0.7468219 0.6798737 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6402879951 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000113 0.000000 0.000627 Rot= 1.000000 0.000000 -0.000120 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.801417526590E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-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=5.84D-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 -0.002043777 0.000173960 0.005486175 2 6 -0.002042034 -0.000178779 0.005484065 3 6 -0.000407480 -0.000307897 -0.000059598 4 6 0.001011972 0.000065584 -0.003472872 5 6 0.001010737 -0.000063568 -0.003473219 6 6 -0.000410556 0.000306920 -0.000058151 7 1 0.000028084 -0.000021706 -0.000138406 8 1 0.000203973 0.000013149 -0.000540006 9 1 0.000203816 -0.000012767 -0.000540124 10 1 0.000027613 0.000021672 -0.000138191 11 16 0.000218777 -0.000001205 -0.008115351 12 8 0.003250059 0.000007535 -0.004868893 13 8 0.001133887 0.000004420 -0.006447708 14 6 -0.001179372 -0.002931610 0.006496326 15 1 -0.000048681 0.000074591 0.001312341 16 1 0.000136882 -0.001106610 0.000628428 17 6 -0.001181698 0.002925448 0.006502617 18 1 -0.000048910 -0.000075641 0.001313130 19 1 0.000136710 0.001106502 0.000629436 ------------------------------------------------------------------- Cartesian Forces: Max 0.008115351 RMS 0.002478678 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 = 0.005018647 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 = 0.24399 NET REACTION COORDINATE UP TO THIS POINT = 5.37202 # 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 0.695103 0.712514 -0.544961 2 6 0 0.695054 -0.712269 -0.545249 3 6 0 1.817728 -1.414427 -0.117689 4 6 0 2.915759 -0.698262 0.384005 5 6 0 2.915827 0.697965 0.384248 6 6 0 1.817855 1.414414 -0.117173 7 1 0 1.824980 -2.502372 -0.115941 8 1 0 3.766714 -1.241631 0.793610 9 1 0 3.766841 1.241107 0.794030 10 1 0 1.825210 2.502357 -0.115031 11 16 0 -1.621625 0.000004 0.157531 12 8 0 -1.351675 -0.000415 1.577817 13 8 0 -3.011077 0.000136 -0.228389 14 6 0 -0.681054 -1.274896 -0.712629 15 1 0 -0.793221 -2.295749 -0.316724 16 1 0 -0.986015 -1.355311 -1.772720 17 6 0 -0.680986 1.275277 -0.712047 18 1 0 -0.793097 2.295956 -0.315685 19 1 0 -0.985970 1.356179 -1.772096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424783 0.000000 3 C 2.442688 1.391485 0.000000 4 C 2.790086 2.407331 1.403660 0.000000 5 C 2.407333 2.790082 2.433097 1.396228 0.000000 6 C 1.391487 2.442685 2.828841 2.433101 1.403661 7 H 3.434555 2.159978 1.087970 2.166693 3.417937 8 H 3.878820 3.392324 2.158441 1.089564 2.157225 9 H 3.392326 3.878817 3.417913 2.157223 1.089564 10 H 2.159981 3.434554 3.916792 3.417938 2.166692 11 S 2.523568 2.523536 3.729009 4.596381 4.596414 12 O 3.033769 3.033685 3.862549 4.485886 4.485969 13 O 3.787277 3.787258 5.032952 5.999181 5.999206 14 C 2.423164 1.496075 2.572418 3.804232 4.246513 15 H 3.364052 2.185085 2.762861 4.098722 4.817751 16 H 2.934187 2.178573 3.256317 4.506331 4.908444 17 C 1.496076 2.423148 3.719052 4.246501 3.804237 18 H 2.185085 3.364032 4.541206 4.817730 4.098731 19 H 2.178572 2.934191 4.274815 4.908462 4.506338 6 7 8 9 10 6 C 0.000000 7 H 3.916793 0.000000 8 H 3.417917 2.487384 0.000000 9 H 2.158443 4.314221 2.482738 0.000000 10 H 1.087970 5.004729 4.314223 2.487383 0.000000 11 S 3.729080 4.267992 5.566008 5.566061 4.268107 12 O 3.862726 4.384032 5.324801 5.324932 4.384313 13 O 5.033004 5.446341 6.965983 6.966026 5.446433 14 C 3.719073 2.853584 4.696009 5.327670 4.572322 15 H 4.541239 2.634005 4.810095 5.876843 5.469798 16 H 4.274798 3.458664 5.402537 5.993265 5.052972 17 C 2.572439 4.572291 5.327651 4.696020 2.853625 18 H 2.762895 5.469751 5.876813 4.810115 2.634083 19 H 3.256316 5.052990 5.993286 5.402542 3.458660 11 12 13 14 15 11 S 0.000000 12 O 1.445713 0.000000 13 O 1.442051 2.452752 0.000000 14 C 1.807545 2.705583 2.699852 0.000000 15 H 2.486293 3.028154 3.193396 1.100665 0.000000 16 H 2.442692 3.632568 2.884973 1.106011 1.743995 17 C 1.807564 2.705678 2.699858 2.550173 3.594594 18 H 2.486321 3.028313 3.193407 3.594594 4.591705 19 H 2.442689 3.632631 2.884951 2.852718 3.935967 16 17 18 19 16 H 0.000000 17 C 2.852729 0.000000 18 H 3.935978 1.100663 0.000000 19 H 2.711490 1.106013 1.743994 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3680646 0.7482728 0.6793496 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7794274089 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000194 0.000000 0.000597 Rot= 1.000000 0.000000 -0.000127 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.813974003030E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-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 -0.001565309 0.000128224 0.004696724 2 6 -0.001564002 -0.000132489 0.004695139 3 6 -0.000195061 -0.000193126 0.000147189 4 6 0.001255959 0.000042538 -0.003347147 5 6 0.001254825 -0.000040607 -0.003347204 6 6 -0.000197776 0.000192181 0.000148697 7 1 0.000022763 -0.000012943 -0.000078682 8 1 0.000221326 0.000012907 -0.000536819 9 1 0.000221174 -0.000012546 -0.000536884 10 1 0.000022330 0.000012900 -0.000078454 11 16 -0.001122521 -0.000001132 -0.006079053 12 8 0.002093111 0.000006166 -0.003621508 13 8 0.000558661 0.000003512 -0.006221925 14 6 -0.000655089 -0.002694367 0.005434158 15 1 0.000008450 0.000066542 0.001086922 16 1 0.000144661 -0.000937503 0.000555793 17 6 -0.000656416 0.002689707 0.005438886 18 1 0.000008340 -0.000067414 0.001087536 19 1 0.000144574 0.000937451 0.000556631 ------------------------------------------------------------------- Cartesian Forces: Max 0.006221925 RMS 0.002092062 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 = 0.005772497 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24406 NET REACTION COORDINATE UP TO THIS POINT = 5.61608 # 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 0.691794 0.712738 -0.534352 2 6 0 0.691747 -0.712503 -0.534644 3 6 0 1.817506 -1.414822 -0.117159 4 6 0 2.919129 -0.698143 0.375983 5 6 0 2.919194 0.697850 0.376226 6 6 0 1.817626 1.414807 -0.116638 7 1 0 1.825634 -2.502747 -0.117434 8 1 0 3.773636 -1.241411 0.778302 9 1 0 3.773758 1.240897 0.778722 10 1 0 1.825853 2.502731 -0.116517 11 16 0 -1.623040 0.000003 0.152711 12 8 0 -1.349005 -0.000405 1.572115 13 8 0 -3.010412 0.000142 -0.239493 14 6 0 -0.682204 -1.280805 -0.700285 15 1 0 -0.792692 -2.295725 -0.287208 16 1 0 -0.982447 -1.380158 -1.759804 17 6 0 -0.682139 1.281176 -0.699693 18 1 0 -0.792570 2.295911 -0.286152 19 1 0 -0.982404 1.381027 -1.759161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425241 0.000000 3 C 2.442906 1.390999 0.000000 4 C 2.789322 2.406382 1.403705 0.000000 5 C 2.406384 2.789318 2.433213 1.395994 0.000000 6 C 1.391001 2.442904 2.829629 2.433216 1.403707 7 H 3.434932 2.159801 1.087956 2.166976 3.418098 8 H 3.878081 3.391402 2.158324 1.089579 2.156959 9 H 3.391404 3.878078 3.417947 2.156958 1.089579 10 H 2.159803 3.434931 3.917562 3.418100 2.166976 11 S 2.517639 2.517610 3.729868 4.600930 4.600960 12 O 3.018383 3.018309 3.857592 4.487153 4.487230 13 O 3.781674 3.781661 5.032482 6.002155 6.002177 14 C 2.426854 1.496044 2.570321 3.803610 4.247825 15 H 3.363871 2.184348 2.760080 4.095083 4.814534 16 H 2.947037 2.179382 3.246417 4.499891 4.909536 17 C 1.496045 2.426841 3.722362 4.247813 3.803612 18 H 2.184348 3.363852 4.539889 4.814508 4.095086 19 H 2.179382 2.947048 4.283975 4.909557 4.499897 6 7 8 9 10 6 C 0.000000 7 H 3.917562 0.000000 8 H 3.417951 2.487573 0.000000 9 H 2.158325 4.314296 2.482308 0.000000 10 H 1.087955 5.005478 4.314298 2.487572 0.000000 11 S 3.729934 4.269671 5.572843 5.572893 4.269777 12 O 3.857754 4.381167 5.330262 5.330385 4.381426 13 O 5.032526 5.446714 6.971417 6.971456 5.446791 14 C 3.722381 2.849932 4.694921 5.329357 4.576711 15 H 4.539923 2.631979 4.806063 5.873361 5.469104 16 H 4.283951 3.441352 5.392731 5.994625 5.065942 17 C 2.570338 4.576683 5.329338 4.694928 2.849967 18 H 2.760109 5.469057 5.873325 4.806076 2.632050 19 H 3.246412 5.065969 5.994649 5.392733 3.441338 11 12 13 14 15 11 S 0.000000 12 O 1.445614 0.000000 13 O 1.441743 2.458087 0.000000 14 C 1.803675 2.692183 2.696981 0.000000 15 H 2.480599 3.005838 3.192423 1.101318 0.000000 16 H 2.443956 3.624882 2.886039 1.105712 1.744365 17 C 1.803689 2.692261 2.696978 2.561981 3.602303 18 H 2.480620 3.005968 3.192422 3.602303 4.591636 19 H 2.443951 3.624934 2.886009 2.880397 3.964989 16 17 18 19 16 H 0.000000 17 C 2.880403 0.000000 18 H 3.964996 1.101317 0.000000 19 H 2.761185 1.105713 1.744364 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3763192 0.7491927 0.6784591 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8742119359 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000256 0.000000 0.000566 Rot= 1.000000 0.000000 -0.000133 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.824734764425E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-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= 43 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=5.37D-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 -0.001138895 0.000095055 0.004011787 2 6 -0.001137950 -0.000098730 0.004010642 3 6 0.000009554 -0.000101768 0.000274409 4 6 0.001466897 0.000028357 -0.003212608 5 6 0.001465885 -0.000026561 -0.003212387 6 6 0.000007254 0.000100905 0.000275915 7 1 0.000021079 -0.000006614 -0.000027947 8 1 0.000229489 0.000011720 -0.000522704 9 1 0.000229343 -0.000011397 -0.000522711 10 1 0.000020701 0.000006566 -0.000027716 11 16 -0.001865798 -0.000000797 -0.004554831 12 8 0.000842258 0.000004954 -0.002621219 13 8 0.000217760 0.000002672 -0.005857167 14 6 -0.000353911 -0.002248422 0.004608211 15 1 0.000029536 0.000069132 0.000893307 16 1 0.000140973 -0.000766217 0.000489487 17 6 -0.000354616 0.002244820 0.004611621 18 1 0.000029499 -0.000069846 0.000893753 19 1 0.000140944 0.000766174 0.000490158 ------------------------------------------------------------------- Cartesian Forces: Max 0.005857167 RMS 0.001791164 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 = 0.006348068 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 = 0.24405 NET REACTION COORDINATE UP TO THIS POINT = 5.86013 # 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 0.689071 0.712919 -0.523842 2 6 0 0.689026 -0.712693 -0.524136 3 6 0 1.817792 -1.415065 -0.116290 4 6 0 2.923550 -0.698035 0.367083 5 6 0 2.923612 0.697747 0.367326 6 6 0 1.817906 1.415048 -0.115765 7 1 0 1.826389 -2.502981 -0.117697 8 1 0 3.781910 -1.241243 0.761224 9 1 0 3.782027 1.240739 0.761645 10 1 0 1.826596 2.502964 -0.116773 11 16 0 -1.625246 0.000002 0.148553 12 8 0 -1.348566 -0.000395 1.567434 13 8 0 -3.010183 0.000147 -0.251496 14 6 0 -0.682865 -1.286322 -0.688109 15 1 0 -0.791687 -2.295414 -0.259085 16 1 0 -0.978482 -1.403402 -1.746813 17 6 0 -0.682801 1.286683 -0.687509 18 1 0 -0.791565 2.295580 -0.258014 19 1 0 -0.978440 1.404270 -1.746152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425611 0.000000 3 C 2.443036 1.390603 0.000000 4 C 2.788805 2.405739 1.403739 0.000000 5 C 2.405741 2.788803 2.433249 1.395782 0.000000 6 C 1.390604 2.443034 2.830114 2.433252 1.403740 7 H 3.435180 2.159611 1.087951 2.167165 3.418159 8 H 3.877602 3.390788 2.158241 1.089589 2.156737 9 H 3.390789 3.877600 3.417936 2.156736 1.089589 10 H 2.159613 3.435179 3.918039 3.418160 2.167165 11 S 2.513250 2.513225 3.731898 4.607229 4.607258 12 O 3.005697 3.005630 3.855131 4.492050 4.492123 13 O 3.777128 3.777118 5.032936 6.006604 6.006623 14 C 2.430258 1.496003 2.568431 3.803386 4.249371 15 H 3.363451 2.183522 2.757677 4.092272 4.811949 16 H 2.958920 2.180046 3.236956 4.493545 4.910270 17 C 1.496003 2.430248 3.725413 4.249358 3.803386 18 H 2.183521 3.363432 4.538471 4.811918 4.092269 19 H 2.180047 2.958936 4.292321 4.910293 4.493549 6 7 8 9 10 6 C 0.000000 7 H 3.918039 0.000000 8 H 3.417939 2.487679 0.000000 9 H 2.158242 4.314302 2.481982 0.000000 10 H 1.087951 5.005945 4.314304 2.487678 0.000000 11 S 3.731959 4.271955 5.581522 5.581570 4.272052 12 O 3.855280 4.379833 5.339612 5.339728 4.380069 13 O 5.032972 5.447567 6.978479 6.978513 5.447630 14 C 3.725431 2.846399 4.694339 5.331331 4.580667 15 H 4.538506 2.630094 4.803133 5.870701 5.468097 16 H 4.292291 3.424966 5.383110 5.995523 5.077912 17 C 2.568444 4.580642 5.331312 4.694343 2.846428 18 H 2.757700 5.468049 5.870659 4.803139 2.630156 19 H 3.236947 5.077947 5.995549 5.383107 3.424943 11 12 13 14 15 11 S 0.000000 12 O 1.445606 0.000000 13 O 1.441558 2.463631 0.000000 14 C 1.800754 2.680343 2.694817 0.000000 15 H 2.475868 2.985531 3.192394 1.101894 0.000000 16 H 2.445457 3.617959 2.886821 1.105420 1.744681 17 C 1.800764 2.680407 2.694808 2.573006 3.609269 18 H 2.475884 2.985635 3.192385 3.609268 4.590994 19 H 2.445452 3.618001 2.886787 2.906219 3.991730 16 17 18 19 16 H 0.000000 17 C 2.906220 0.000000 18 H 3.991733 1.101893 0.000000 19 H 2.807673 1.105421 1.744680 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3842414 0.7495440 0.6772168 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9293651025 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000306 0.000000 0.000527 Rot= 1.000000 0.000000 -0.000138 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.834027574384E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-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=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 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 -0.000780004 0.000071319 0.003446007 2 6 -0.000779330 -0.000074415 0.003445194 3 6 0.000193776 -0.000035485 0.000334479 4 6 0.001620893 0.000018788 -0.003076980 5 6 0.001620004 -0.000017171 -0.003076529 6 6 0.000191895 0.000034724 0.000335948 7 1 0.000023295 -0.000002171 0.000008382 8 1 0.000230129 0.000010540 -0.000502828 9 1 0.000229995 -0.000010248 -0.000502783 10 1 0.000022979 0.000002120 0.000008608 11 16 -0.002233318 -0.000000404 -0.003382411 12 8 -0.000383301 0.000003917 -0.001803108 13 8 0.000040765 0.000001957 -0.005433128 14 6 -0.000164673 -0.001769936 0.003940925 15 1 0.000033889 0.000071092 0.000730138 16 1 0.000132066 -0.000609467 0.000426933 17 6 -0.000165022 0.001767092 0.003943270 18 1 0.000033888 -0.000071662 0.000730435 19 1 0.000132072 0.000609408 0.000427447 ------------------------------------------------------------------- Cartesian Forces: Max 0.005433128 RMS 0.001561765 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 = 0.006618975 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24399 NET REACTION COORDINATE UP TO THIS POINT = 6.10413 # 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 0.687001 0.713060 -0.513500 2 6 0 0.686959 -0.712843 -0.513796 3 6 0 1.818653 -1.415178 -0.115203 4 6 0 2.928984 -0.697935 0.357379 5 6 0 2.929043 0.697652 0.357624 6 6 0 1.818762 1.415159 -0.114674 7 1 0 1.827378 -2.503097 -0.116911 8 1 0 3.791377 -1.241134 0.742640 9 1 0 3.791490 1.240641 0.743063 10 1 0 1.827573 2.503077 -0.115979 11 16 0 -1.628050 0.000002 0.145068 12 8 0 -1.350890 -0.000387 1.563892 13 8 0 -3.010218 0.000151 -0.264143 14 6 0 -0.683115 -1.291167 -0.676196 15 1 0 -0.790488 -2.294743 -0.232830 16 1 0 -0.974233 -1.424349 -1.733983 17 6 0 -0.683052 1.291520 -0.675590 18 1 0 -0.790366 2.294891 -0.231749 19 1 0 -0.974192 1.425215 -1.733307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425903 0.000000 3 C 2.443087 1.390282 0.000000 4 C 2.788516 2.405378 1.403782 0.000000 5 C 2.405379 2.788515 2.433224 1.395587 0.000000 6 C 1.390283 2.443086 2.830336 2.433227 1.403783 7 H 3.435317 2.159417 1.087955 2.167278 3.418134 8 H 3.877359 3.390448 2.158199 1.089593 2.156560 9 H 3.390449 3.877358 3.417905 2.156559 1.089593 10 H 2.159418 3.435317 3.918265 3.418136 2.167278 11 S 2.510303 2.510281 3.735001 4.615056 4.615083 12 O 2.996258 2.996199 3.855774 4.501063 4.501130 13 O 3.773572 3.773566 5.034217 6.012298 6.012315 14 C 2.433231 1.495973 2.566892 3.803611 4.251103 15 H 3.362830 2.182704 2.755919 4.090551 4.810195 16 H 2.969477 2.180516 3.228118 4.487379 4.910527 17 C 1.495973 2.433224 3.728106 4.251089 3.803609 18 H 2.182702 3.362812 4.537089 4.810161 4.090543 19 H 2.180517 2.969498 4.299544 4.910551 4.487381 6 7 8 9 10 6 C 0.000000 7 H 3.918265 0.000000 8 H 3.417907 2.487704 0.000000 9 H 2.158200 4.314262 2.481775 0.000000 10 H 1.087955 5.006174 4.314264 2.487703 0.000000 11 S 3.735056 4.274823 5.591753 5.591797 4.274911 12 O 3.855910 4.380644 5.353207 5.353315 4.380859 13 O 5.034246 5.448877 6.986852 6.986881 5.448928 14 C 3.728122 2.843263 4.694324 5.333520 4.584069 15 H 4.537126 2.628701 4.801575 5.869056 5.466898 16 H 4.299509 3.409932 5.373850 5.995835 5.088490 17 C 2.566902 4.584048 5.333501 4.694325 2.843286 18 H 2.755936 5.466851 5.869010 4.801574 2.628755 19 H 3.228105 5.088532 5.995863 5.373844 3.409901 11 12 13 14 15 11 S 0.000000 12 O 1.445642 0.000000 13 O 1.441473 2.468822 0.000000 14 C 1.798469 2.670211 2.693083 0.000000 15 H 2.471875 2.967546 3.192917 1.102391 0.000000 16 H 2.446851 3.611857 2.887016 1.105170 1.744938 17 C 1.798477 2.670264 2.693070 2.582687 3.615088 18 H 2.471886 2.967627 3.192902 3.615086 4.589634 19 H 2.446846 3.611892 2.886980 2.929325 4.015378 16 17 18 19 16 H 0.000000 17 C 2.929322 0.000000 18 H 4.015378 1.102390 0.000000 19 H 2.849564 1.105171 1.744937 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3918957 0.7493179 0.6756532 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9473588324 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000346 0.000000 0.000475 Rot= 1.000000 0.000000 -0.000141 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.842178626289E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-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= 43 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 -0.000492171 0.000053666 0.002995897 2 6 -0.000491695 -0.000056228 0.002995309 3 6 0.000349558 0.000007834 0.000341833 4 6 0.001711284 0.000011558 -0.002943758 5 6 0.001710511 -0.000010128 -0.002943144 6 6 0.000348044 -0.000008480 0.000343243 7 1 0.000028452 0.000000895 0.000029502 8 1 0.000225213 0.000009715 -0.000480540 9 1 0.000225095 -0.000009456 -0.000480455 10 1 0.000028197 -0.000000946 0.000029719 11 16 -0.002376270 -0.000000085 -0.002469705 12 8 -0.001483199 0.000003071 -0.001138990 13 8 -0.000028694 0.000001401 -0.005013141 14 6 -0.000031305 -0.001345706 0.003400481 15 1 0.000032384 0.000068234 0.000597013 16 1 0.000121820 -0.000476776 0.000368587 17 6 -0.000031465 0.001343414 0.003401996 18 1 0.000032395 -0.000068677 0.000597189 19 1 0.000121845 0.000476694 0.000368961 ------------------------------------------------------------------- Cartesian Forces: Max 0.005013141 RMS 0.001397212 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 = 0.006471408 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 = 0.24396 NET REACTION COORDINATE UP TO THIS POINT = 6.34808 # 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 0.685596 0.713165 -0.503414 2 6 0 0.685555 -0.712956 -0.503713 3 6 0 1.820101 -1.415191 -0.114043 4 6 0 2.935255 -0.697844 0.347049 5 6 0 2.935312 0.697566 0.347297 6 6 0 1.820205 1.415170 -0.113509 7 1 0 1.828715 -2.503122 -0.115428 8 1 0 3.801741 -1.241078 0.722966 9 1 0 3.801849 1.240594 0.723394 10 1 0 1.828901 2.503100 -0.114487 11 16 0 -1.631262 0.000002 0.142268 12 8 0 -1.356183 -0.000379 1.561546 13 8 0 -3.010358 0.000154 -0.277152 14 6 0 -0.682987 -1.295225 -0.664686 15 1 0 -0.789223 -2.293770 -0.208823 16 1 0 -0.969794 -1.442597 -1.721572 17 6 0 -0.682924 1.295570 -0.664076 18 1 0 -0.789100 2.293903 -0.207735 19 1 0 -0.969753 1.443461 -1.720885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426121 0.000000 3 C 2.443074 1.390025 0.000000 4 C 2.788404 2.405239 1.403838 0.000000 5 C 2.405239 2.788404 2.433161 1.395409 0.000000 6 C 1.390026 2.443073 2.830361 2.433162 1.403839 7 H 3.435368 2.159230 1.087966 2.167336 3.418051 8 H 3.877297 3.390320 2.158193 1.089594 2.156424 9 H 3.390320 3.877297 3.417868 2.156423 1.089594 10 H 2.159231 3.435368 3.918301 3.418052 2.167336 11 S 2.508653 2.508634 3.739034 4.624068 4.624093 12 O 2.990329 2.990276 3.859802 4.514189 4.514250 13 O 3.770896 3.770893 5.036183 6.018899 6.018913 14 C 2.435705 1.495947 2.565745 3.804228 4.252930 15 H 3.362072 2.181949 2.754896 4.089952 4.809316 16 H 2.978513 2.180766 3.220003 4.481436 4.910232 17 C 1.495947 2.435699 3.730402 4.252916 3.804224 18 H 2.181946 3.362055 4.535867 4.809278 4.089939 19 H 2.180767 2.978538 4.305475 4.910257 4.481436 6 7 8 9 10 6 C 0.000000 7 H 3.918302 0.000000 8 H 3.417869 2.487668 0.000000 9 H 2.158193 4.314196 2.481672 0.000000 10 H 1.087966 5.006222 4.314197 2.487668 0.000000 11 S 3.739084 4.278257 5.603125 5.603167 4.278336 12 O 3.859926 4.384009 5.370915 5.371015 4.384205 13 O 5.036207 5.450613 6.996112 6.996138 5.450654 14 C 3.730416 2.840660 4.694816 5.335813 4.586891 15 H 4.535904 2.627955 4.801389 5.868449 5.465659 16 H 4.305438 3.396479 5.365065 5.995494 5.097445 17 C 2.565752 4.586873 5.335793 4.694815 2.840677 18 H 2.754909 5.465613 5.868400 4.801383 2.628001 19 H 3.219987 5.097493 5.995524 5.365057 3.396441 11 12 13 14 15 11 S 0.000000 12 O 1.445689 0.000000 13 O 1.441464 2.473278 0.000000 14 C 1.796667 2.661940 2.691625 0.000000 15 H 2.468539 2.952167 3.193775 1.102810 0.000000 16 H 2.447965 3.606682 2.886483 1.104982 1.745140 17 C 1.796673 2.661983 2.691609 2.590795 3.619657 18 H 2.468546 2.952231 3.193758 3.619655 4.587673 19 H 2.447960 3.606710 2.886446 2.949269 4.035569 16 17 18 19 16 H 0.000000 17 C 2.949263 0.000000 18 H 4.035565 1.102810 0.000000 19 H 2.886059 1.104983 1.745139 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3991960 0.7485541 0.6738242 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9311845383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000378 0.000000 0.000410 Rot= 1.000000 0.000000 -0.000142 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849496458557E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-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= 43 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 -0.000271371 0.000039901 0.002646496 2 6 -0.000271025 -0.000042007 0.002646052 3 6 0.000473081 0.000032925 0.000312423 4 6 0.001745214 0.000005793 -0.002815082 5 6 0.001744544 -0.000004538 -0.002814375 6 6 0.000471873 -0.000033459 0.000313765 7 1 0.000034970 0.000002887 0.000038075 8 1 0.000216837 0.000009166 -0.000457583 9 1 0.000216736 -0.000008937 -0.000457472 10 1 0.000034766 -0.000002935 0.000038282 11 16 -0.002392795 0.000000119 -0.001764188 12 8 -0.002390917 0.000002415 -0.000619490 13 8 -0.000031810 0.000001002 -0.004638652 14 6 0.000068196 -0.001005494 0.002975163 15 1 0.000029798 0.000061398 0.000493026 16 1 0.000111970 -0.000371504 0.000317064 17 6 0.000068125 0.001003600 0.002976061 18 1 0.000029809 -0.000061736 0.000493113 19 1 0.000112002 0.000371403 0.000317324 ------------------------------------------------------------------- Cartesian Forces: Max 0.004638652 RMS 0.001287209 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 = 0.005933369 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24398 NET REACTION COORDINATE UP TO THIS POINT = 6.59207 # 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 0.684805 0.713235 -0.493664 2 6 0 0.684765 -0.713034 -0.493964 3 6 0 1.822081 -1.415139 -0.112949 4 6 0 2.942110 -0.697763 0.336328 5 6 0 2.942165 0.697489 0.336579 6 6 0 1.822180 1.415116 -0.112410 7 1 0 1.830457 -2.503087 -0.113641 8 1 0 3.812634 -1.241060 0.702693 9 1 0 3.812737 1.240585 0.703126 10 1 0 1.830635 2.503063 -0.112690 11 16 0 -1.634714 0.000002 0.140126 12 8 0 -1.364258 -0.000373 1.560333 13 8 0 -3.010471 0.000156 -0.290274 14 6 0 -0.682522 -1.298510 -0.653668 15 1 0 -0.787931 -2.292597 -0.187152 16 1 0 -0.965261 -1.458132 -1.709746 17 6 0 -0.682459 1.298849 -0.653055 18 1 0 -0.787808 2.292717 -0.186060 19 1 0 -0.965218 1.458992 -1.709050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426269 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 1.395252 0.000000 6 C 1.389825 2.443014 2.830255 2.433078 1.403903 7 H 3.435355 2.159062 1.087980 2.167357 3.417935 8 H 3.877352 3.390334 2.158212 1.089590 2.156323 9 H 3.390334 3.877353 3.417830 2.156323 1.089590 10 H 2.159063 3.435355 3.918212 3.417935 2.167357 11 S 2.508098 2.508081 3.743809 4.633863 4.633886 12 O 2.987774 2.987727 3.867064 4.530932 4.530989 13 O 3.768940 3.768939 5.038657 6.026022 6.026034 14 C 2.437684 1.495914 2.564959 3.805120 4.254756 15 H 3.361239 2.181281 2.754559 4.090321 4.809212 16 H 2.986035 2.180799 3.212613 4.475726 4.909391 17 C 1.495914 2.437679 3.732314 4.254743 3.805115 18 H 2.181277 3.361222 4.534872 4.809173 4.090305 19 H 2.180800 2.986063 4.310128 4.909417 4.475726 6 7 8 9 10 6 C 0.000000 7 H 3.918212 0.000000 8 H 3.417831 2.487597 0.000000 9 H 2.158212 4.314119 2.481645 0.000000 10 H 1.087980 5.006150 4.314119 2.487597 0.000000 11 S 3.743854 4.282203 5.615187 5.615224 4.282274 12 O 3.867177 4.389985 5.392129 5.392222 4.390163 13 O 5.038677 5.452707 7.005810 7.005832 5.452741 14 C 3.732326 2.838608 4.695683 5.338094 4.589180 15 H 4.534909 2.627863 4.802369 5.868741 5.464502 16 H 4.310089 3.384601 5.356796 5.994522 5.104771 17 C 2.564962 4.589165 5.338076 4.695680 2.838621 18 H 2.754568 5.464457 5.868690 4.802359 2.627902 19 H 3.212596 5.104821 5.994552 5.356786 3.384559 11 12 13 14 15 11 S 0.000000 12 O 1.445730 0.000000 13 O 1.441510 2.476846 0.000000 14 C 1.795247 2.655508 2.690342 0.000000 15 H 2.465799 2.939413 3.194846 1.103158 0.000000 16 H 2.448744 3.602454 2.885202 1.104863 1.745300 17 C 1.795252 2.655544 2.690326 2.597359 3.623075 18 H 2.465804 2.939464 3.194828 3.623073 4.585314 19 H 2.448740 3.602477 2.885167 2.966069 4.052409 16 17 18 19 16 H 0.000000 17 C 2.966060 0.000000 18 H 4.052404 1.103158 0.000000 19 H 2.917124 1.104863 1.745299 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4060383 0.7473403 0.6718036 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8858544368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000400 0.000000 0.000342 Rot= 1.000000 0.000000 -0.000141 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.856236868970E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-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= 43 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 -0.000108587 0.000029048 0.002377644 2 6 -0.000108333 -0.000030786 0.002377293 3 6 0.000564426 0.000045580 0.000261794 4 6 0.001736803 0.000001461 -0.002692768 5 6 0.001736226 -0.000000352 -0.002692018 6 6 0.000563460 -0.000046012 0.000263067 7 1 0.000041368 0.000004012 0.000038206 8 1 0.000206819 0.000008695 -0.000434917 9 1 0.000206734 -0.000008491 -0.000434794 10 1 0.000041208 -0.000004055 0.000038400 11 16 -0.002343991 0.000000226 -0.001227694 12 8 -0.003083843 0.000001920 -0.000233656 13 8 0.000002395 0.000000739 -0.004327525 14 6 0.000141746 -0.000749591 0.002652961 15 1 0.000027790 0.000053396 0.000415224 16 1 0.000103124 -0.000292365 0.000274972 17 6 0.000141705 0.000747983 0.002653421 18 1 0.000027792 -0.000053656 0.000415247 19 1 0.000103158 0.000292249 0.000275144 ------------------------------------------------------------------- Cartesian Forces: Max 0.004327525 RMS 0.001216386 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 = 0.005223086 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 = 0.24406 NET REACTION COORDINATE UP TO THIS POINT = 6.83613 # 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 0.684529 0.713275 -0.484285 2 6 0 0.684490 -0.713080 -0.484586 3 6 0 1.824497 -1.415050 -0.112017 4 6 0 2.949296 -0.697694 0.325428 5 6 0 2.949348 0.697424 0.325682 6 6 0 1.824593 1.415025 -0.111473 7 1 0 1.832594 -2.503015 -0.111867 8 1 0 3.823723 -1.241067 0.682246 9 1 0 3.823821 1.240601 0.682685 10 1 0 1.832764 2.502989 -0.110907 11 16 0 -1.638275 0.000002 0.138563 12 8 0 -1.374663 -0.000368 1.560080 13 8 0 -3.010463 0.000159 -0.303355 14 6 0 -0.681775 -1.301130 -0.643133 15 1 0 -0.786613 -2.291310 -0.167588 16 1 0 -0.960720 -1.471272 -1.698520 17 6 0 -0.681713 1.301462 -0.642519 18 1 0 -0.786490 2.291419 -0.166496 19 1 0 -0.960675 1.472127 -1.697818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426354 0.000000 3 C 2.442923 1.389671 0.000000 4 C 2.788483 2.405350 1.403969 0.000000 5 C 2.405349 2.788484 2.432985 1.395118 0.000000 6 C 1.389672 2.442924 2.830074 2.432986 1.403969 7 H 3.435297 2.158919 1.087995 2.167356 3.417806 8 H 3.877471 3.390435 2.158246 1.089585 2.156250 9 H 3.390435 3.877473 3.417796 2.156250 1.089585 10 H 2.158919 3.435297 3.918047 3.417806 2.167357 11 S 2.508408 2.508393 3.749127 4.644082 4.644103 12 O 2.988141 2.988098 3.877094 4.550522 4.550574 13 O 3.767524 3.767523 5.041455 6.033332 6.033342 14 C 2.439231 1.495868 2.564462 3.806169 4.256510 15 H 3.360370 2.180698 2.754781 4.091417 4.809705 16 H 2.992233 2.180644 3.205868 4.470236 4.908082 17 C 1.495867 2.439228 3.733893 4.256497 3.806163 18 H 2.180694 3.360354 4.534108 4.809666 4.091399 19 H 2.180646 2.992261 4.313669 4.908108 4.470235 6 7 8 9 10 6 C 0.000000 7 H 3.918048 0.000000 8 H 3.417796 2.487513 0.000000 9 H 2.158246 4.314042 2.481668 0.000000 10 H 1.087995 5.006004 4.314042 2.487513 0.000000 11 S 3.749167 4.286576 5.627544 5.627579 4.286640 12 O 3.877198 4.398312 5.416008 5.416093 4.398475 13 O 5.041471 5.455066 7.015564 7.015584 5.455094 14 C 3.733904 2.837045 4.696780 5.340280 4.591023 15 H 4.534144 2.628340 4.804209 5.869708 5.463484 16 H 4.313629 3.374102 5.349012 5.993015 5.110658 17 C 2.564464 4.591010 5.340262 4.696776 2.837053 18 H 2.754787 5.463440 5.869658 4.804196 2.628373 19 H 3.205849 5.110709 5.993045 5.349000 3.374058 11 12 13 14 15 11 S 0.000000 12 O 1.445753 0.000000 13 O 1.441594 2.479562 0.000000 14 C 1.794125 2.650703 2.689162 0.000000 15 H 2.463568 2.929003 3.196055 1.103445 0.000000 16 H 2.449205 3.599081 2.883235 1.104808 1.745431 17 C 1.794129 2.650733 2.689146 2.602593 3.625545 18 H 2.463572 2.929044 3.196038 3.625542 4.582729 19 H 2.449201 3.599100 2.883201 2.980118 4.066370 16 17 18 19 16 H 0.000000 17 C 2.980108 0.000000 18 H 4.066362 1.103445 0.000000 19 H 2.943400 1.104808 1.745430 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4123771 0.7457869 0.6696643 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8177567799 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000413 0.000000 0.000280 Rot= 1.000000 0.000000 -0.000139 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.862581973290E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-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= 43 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 0.000007519 0.000020491 0.002169101 2 6 0.000007718 -0.000021943 0.002168811 3 6 0.000627150 0.000050958 0.000202815 4 6 0.001700277 -0.000001730 -0.002578288 5 6 0.001699777 0.000002725 -0.002577534 6 6 0.000626365 -0.000051306 0.000204021 7 1 0.000046738 0.000004522 0.000033683 8 1 0.000196322 0.000008183 -0.000413205 9 1 0.000196251 -0.000008000 -0.000413078 10 1 0.000046612 -0.000004559 0.000033868 11 16 -0.002265482 0.000000262 -0.000827098 12 8 -0.003576896 0.000001561 0.000038779 13 8 0.000055406 0.000000576 -0.004078620 14 6 0.000194033 -0.000565457 0.002416253 15 1 0.000026688 0.000046440 0.000358913 16 1 0.000095401 -0.000235254 0.000243079 17 6 0.000194002 0.000564046 0.002416419 18 1 0.000026683 -0.000046644 0.000358893 19 1 0.000095434 0.000235127 0.000243189 ------------------------------------------------------------------- Cartesian Forces: Max 0.004078620 RMS 0.001169281 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 = 0.004582511 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 = 0.24415 NET REACTION COORDINATE UP TO THIS POINT = 7.08028 # 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 0.684658 0.713288 -0.475270 2 6 0 0.684620 -0.713099 -0.475573 3 6 0 1.827246 -1.414939 -0.111297 4 6 0 2.956619 -0.697635 0.314495 5 6 0 2.956669 0.697370 0.314752 6 6 0 1.827338 1.414913 -0.110748 7 1 0 1.835072 -2.502921 -0.110305 8 1 0 3.834768 -1.241089 0.661903 9 1 0 3.834863 1.240632 0.662349 10 1 0 1.835236 2.502893 -0.109335 11 16 0 -1.641860 0.000003 0.137478 12 8 0 -1.386874 -0.000363 1.560571 13 8 0 -3.010276 0.000160 -0.316329 14 6 0 -0.680810 -1.303227 -0.633000 15 1 0 -0.785256 -2.289959 -0.149709 16 1 0 -0.956238 -1.482511 -1.687796 17 6 0 -0.680748 1.303553 -0.632386 18 1 0 -0.785134 2.290058 -0.148617 19 1 0 -0.956192 1.483360 -1.687088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426387 0.000000 3 C 2.442813 1.389558 0.000000 4 C 2.788591 2.405499 1.404032 0.000000 5 C 2.405499 2.788592 2.432893 1.395006 0.000000 6 C 1.389559 2.442814 2.829853 2.432893 1.404032 7 H 3.435207 2.158801 1.088010 2.167343 3.417677 8 H 3.877621 3.390584 2.158288 1.089578 2.156199 9 H 3.390584 3.877623 3.417764 2.156199 1.089578 10 H 2.158802 3.435208 3.917841 3.417677 2.167343 11 S 2.509367 2.509353 3.754816 4.654464 4.654483 12 O 2.990852 2.990813 3.889311 4.572180 4.572228 13 O 3.766478 3.766478 5.044419 6.040587 6.040597 14 C 2.440433 1.495805 2.564176 3.807280 4.258155 15 H 3.359484 2.180186 2.755413 4.092995 4.810600 16 H 2.997380 2.180342 3.199640 4.464935 4.906416 17 C 1.495804 2.440431 3.735206 4.258142 3.807274 18 H 2.180182 3.359469 4.533534 4.810561 4.092977 19 H 2.180344 2.997409 4.316339 4.906441 4.464933 6 7 8 9 10 6 C 0.000000 7 H 3.917842 0.000000 8 H 3.417764 2.487430 0.000000 9 H 2.158288 4.313970 2.481721 0.000000 10 H 1.088010 5.005814 4.313971 2.487430 0.000000 11 S 3.754853 4.291279 5.639927 5.639959 4.291336 12 O 3.889406 4.408577 5.441742 5.441820 4.408727 13 O 5.044433 5.457587 7.025117 7.025134 5.457610 14 C 3.735216 2.835866 4.697987 5.342326 4.592522 15 H 4.533569 2.629263 4.806607 5.871117 5.462604 16 H 4.316300 3.364687 5.341639 5.991104 5.115399 17 C 2.564177 4.592511 5.342310 4.697982 2.835873 18 H 2.755417 5.462563 5.871068 4.806593 2.629292 19 H 3.199621 5.115450 5.991133 5.341627 3.364643 11 12 13 14 15 11 S 0.000000 12 O 1.445756 0.000000 13 O 1.441702 2.481570 0.000000 14 C 1.793226 2.647212 2.688031 0.000000 15 H 2.461742 2.920488 3.197362 1.103685 0.000000 16 H 2.449398 3.596400 2.880679 1.104806 1.745543 17 C 1.793229 2.647238 2.688016 2.606779 3.627289 18 H 2.461744 2.920522 3.197346 3.627286 4.580018 19 H 2.449394 3.596417 2.880647 2.991989 4.078075 16 17 18 19 16 H 0.000000 17 C 2.991979 0.000000 18 H 4.078066 1.103685 0.000000 19 H 2.965871 1.104806 1.745542 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4182290 0.7439981 0.6674644 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7331692958 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000418 0.000000 0.000231 Rot= 1.000000 0.000000 -0.000136 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.868645215270E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-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 0.000088295 0.000013863 0.002004129 2 6 0.000088455 -0.000015105 0.002003882 3 6 0.000666381 0.000052648 0.000144037 4 6 0.001646720 -0.000004034 -0.002472301 5 6 0.001646287 0.000004944 -0.002471566 6 6 0.000665732 -0.000052925 0.000145179 7 1 0.000050740 0.000004669 0.000027193 8 1 0.000185880 0.000007639 -0.000392905 9 1 0.000185820 -0.000007471 -0.000392780 10 1 0.000050638 -0.000004699 0.000027367 11 16 -0.002175665 0.000000262 -0.000532159 12 8 -0.003904891 0.000001299 0.000222196 13 8 0.000116469 0.000000482 -0.003880918 14 6 0.000229552 -0.000436903 0.002245060 15 1 0.000026351 0.000041337 0.000319033 16 1 0.000088674 -0.000195200 0.000220232 17 6 0.000229518 0.000435629 0.002245031 18 1 0.000026340 -0.000041503 0.000318987 19 1 0.000088705 0.000195068 0.000220302 ------------------------------------------------------------------- Cartesian Forces: Max 0.003904891 RMS 0.001134494 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 = 0.004116185 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 = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 7.32449 # 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 0.685092 0.713280 -0.466585 2 6 0 0.685054 -0.713096 -0.466889 3 6 0 1.830235 -1.414818 -0.110803 4 6 0 2.963950 -0.697587 0.303609 5 6 0 2.963999 0.697326 0.303870 6 6 0 1.830324 1.414791 -0.110248 7 1 0 1.837823 -2.502814 -0.109045 8 1 0 3.845628 -1.241121 0.641810 9 1 0 3.845720 1.240671 0.642262 10 1 0 1.837982 2.502785 -0.108067 11 16 0 -1.645421 0.000003 0.136771 12 8 0 -1.400422 -0.000359 1.561602 13 8 0 -3.009879 0.000162 -0.329194 14 6 0 -0.679683 -1.304937 -0.623157 15 1 0 -0.783844 -2.288565 -0.133055 16 1 0 -0.951855 -1.492352 -1.677425 17 6 0 -0.679620 1.305258 -0.622543 18 1 0 -0.783722 2.288656 -0.131966 19 1 0 -0.951808 1.493194 -1.676715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426377 0.000000 3 C 2.442690 1.389478 0.000000 4 C 2.788717 2.405676 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 H 3.435096 2.158707 1.088024 2.167323 3.417553 8 H 3.877785 3.390760 2.158335 1.089571 2.156166 9 H 3.390760 3.877787 3.417735 2.156165 1.089571 10 H 2.158708 3.435097 3.917612 3.417553 2.167323 11 S 2.510796 2.510783 3.760744 4.664844 4.664862 12 O 2.995361 2.995326 3.903174 4.595260 4.595304 13 O 3.765664 3.765664 5.047431 6.047638 6.047646 14 C 2.441378 1.495728 2.564033 3.808389 4.259677 15 H 3.358585 2.179727 2.756327 4.094856 4.811733 16 H 3.001757 2.179933 3.193797 4.459784 4.904501 17 C 1.495727 2.441377 3.736317 4.259666 3.808383 18 H 2.179723 3.358570 4.533094 4.811696 4.094838 19 H 2.179935 3.001785 4.318376 4.904525 4.459783 6 7 8 9 10 6 C 0.000000 7 H 3.917612 0.000000 8 H 3.417735 2.487355 0.000000 9 H 2.158335 4.313907 2.481792 0.000000 10 H 1.088024 5.005599 4.313907 2.487356 0.000000 11 S 3.760778 4.296220 5.652175 5.652204 4.296273 12 O 3.903262 4.420358 5.468688 5.468761 4.420496 13 O 5.047443 5.460180 7.034317 7.034331 5.460199 14 C 3.736326 2.834970 4.699218 5.344219 4.593768 15 H 4.533127 2.630516 4.809321 5.872775 5.461834 16 H 4.318338 3.356062 5.334587 5.988914 5.119297 17 C 2.564033 4.593758 5.344203 4.699213 2.834974 18 H 2.756329 5.461795 5.872729 4.809307 2.630542 19 H 3.193779 5.119346 5.988942 5.334575 3.356018 11 12 13 14 15 11 S 0.000000 12 O 1.445741 0.000000 13 O 1.441828 2.483034 0.000000 14 C 1.792488 2.644723 2.686915 0.000000 15 H 2.460217 2.913403 3.198746 1.103890 0.000000 16 H 2.449381 3.594238 2.877635 1.104845 1.745641 17 C 1.792490 2.644746 2.686901 2.610195 3.628502 18 H 2.460219 2.913431 3.198731 3.628499 4.577221 19 H 2.449378 3.594252 2.877606 3.002262 4.088129 16 17 18 19 16 H 0.000000 17 C 3.002251 0.000000 18 H 4.088121 1.103891 0.000000 19 H 2.985546 1.104845 1.745640 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4236453 0.7420576 0.6652437 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6373118004 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000419 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000133 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.874490897170E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-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 0.000143372 0.000008809 0.001870308 2 6 0.000143508 -0.000009895 0.001870090 3 6 0.000687397 0.000052688 0.000090127 4 6 0.001583653 -0.000005725 -0.002374692 5 6 0.001583276 0.000006575 -0.002373988 6 6 0.000686851 -0.000052909 0.000091199 7 1 0.000053387 0.000004641 0.000020328 8 1 0.000175696 0.000007108 -0.000374228 9 1 0.000175645 -0.000006953 -0.000374107 10 1 0.000053303 -0.000004666 0.000020491 11 16 -0.002083078 0.000000244 -0.000317052 12 8 -0.004106362 0.000001104 0.000339400 13 8 0.000179864 0.000000434 -0.003721134 14 6 0.000252484 -0.000348886 0.002121199 15 1 0.000026522 0.000037974 0.000291110 16 1 0.000082749 -0.000167635 0.000204401 17 6 0.000252447 0.000347707 0.002121054 18 1 0.000026507 -0.000038116 0.000291048 19 1 0.000082778 0.000167501 0.000204444 ------------------------------------------------------------------- Cartesian Forces: Max 0.004106362 RMS 0.001105275 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 = 0.003814236 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 7.56876 # 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 0.685750 0.713256 -0.458184 2 6 0 0.685712 -0.713076 -0.458488 3 6 0 1.833389 -1.414690 -0.110524 4 6 0 2.971212 -0.697548 0.292804 5 6 0 2.971259 0.697291 0.293068 6 6 0 1.833476 1.414662 -0.109965 7 1 0 1.840781 -2.502699 -0.108114 8 1 0 3.856230 -1.241158 0.622016 9 1 0 3.856318 1.240716 0.622475 10 1 0 1.840935 2.502670 -0.107127 11 16 0 -1.648936 0.000004 0.136354 12 8 0 -1.414937 -0.000356 1.563004 13 8 0 -3.009254 0.000163 -0.341971 14 6 0 -0.678436 -1.306376 -0.613498 15 1 0 -0.782364 -2.287132 -0.117223 16 1 0 -0.947594 -1.501226 -1.667263 17 6 0 -0.678374 1.306692 -0.612885 18 1 0 -0.782243 2.287215 -0.116138 19 1 0 -0.947545 1.502061 -1.666551 --------------------------------------------------------------------- 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 2.405866 1.404139 0.000000 5 C 2.405865 2.788852 2.432714 1.394839 0.000000 6 C 1.389426 2.442561 2.829353 2.432714 1.404139 7 H 3.434969 2.158633 1.088037 2.167298 3.417435 8 H 3.877952 3.390950 2.158383 1.089564 2.156146 9 H 3.390950 3.877954 3.417706 2.156146 1.089564 10 H 2.158633 3.434970 3.917369 3.417435 2.167298 11 S 2.512560 2.512549 3.766815 4.675127 4.675143 12 O 3.001221 3.001188 3.918248 4.619285 4.619325 13 O 3.764978 3.764978 5.050403 6.054396 6.054403 14 C 2.442138 1.495638 2.563978 3.809460 4.261082 15 H 3.357669 2.179303 2.757420 4.096856 4.812983 16 H 3.005597 2.179451 3.188227 4.454750 4.902426 17 C 1.495638 2.442137 3.737278 4.261071 3.809454 18 H 2.179300 3.357655 4.532733 4.812948 4.096839 19 H 2.179453 3.005625 4.319983 4.902449 4.454749 6 7 8 9 10 6 C 0.000000 7 H 3.917369 0.000000 8 H 3.417706 2.487290 0.000000 9 H 2.158383 4.313851 2.481874 0.000000 10 H 1.088037 5.005369 4.313851 2.487291 0.000000 11 S 3.766846 4.301326 5.664204 5.664230 4.301374 12 O 3.918328 4.433290 5.496386 5.496453 4.433416 13 O 5.050413 5.462769 7.043084 7.043097 5.462785 14 C 3.737285 2.834265 4.700420 5.345962 4.594832 15 H 4.532765 2.632003 4.812182 5.874542 5.461136 16 H 4.319946 3.347974 5.327773 5.986545 5.122607 17 C 2.563977 4.594823 5.345948 4.700415 2.834268 18 H 2.757422 5.461099 5.874498 4.812168 2.632027 19 H 3.188209 5.122655 5.986572 5.327761 3.347931 11 12 13 14 15 11 S 0.000000 12 O 1.445712 0.000000 13 O 1.441964 2.484104 0.000000 14 C 1.791864 2.642968 2.685793 0.000000 15 H 2.458910 2.907346 3.200198 1.104070 0.000000 16 H 2.449206 3.592443 2.874198 1.104914 1.745730 17 C 1.791866 2.642989 2.685779 2.613068 3.629334 18 H 2.458911 2.907370 3.200185 3.629331 4.574347 19 H 2.449203 3.592456 2.874170 3.011422 4.097034 16 17 18 19 16 H 0.000000 17 C 3.011411 0.000000 18 H 4.097026 1.104070 0.000000 19 H 3.003288 1.104914 1.745730 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4286866 0.7400270 0.6630278 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5341325283 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000416 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000131 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880153795611E-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=3.05D-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 0.000180165 0.000005010 0.001758913 2 6 0.000180283 -0.000005982 0.001758720 3 6 0.000694766 0.000052074 0.000043035 4 6 0.001515899 -0.000006976 -0.002284829 5 6 0.001515567 0.000007782 -0.002284163 6 6 0.000694299 -0.000052250 0.000044041 7 1 0.000054862 0.000004542 0.000013906 8 1 0.000165846 0.000006629 -0.000357173 9 1 0.000165802 -0.000006483 -0.000357060 10 1 0.000054791 -0.000004562 0.000014060 11 16 -0.001991316 0.000000217 -0.000161055 12 8 -0.004215024 0.000000959 0.000408935 13 8 0.000242582 0.000000410 -0.003587661 14 6 0.000266323 -0.000289313 0.002030128 15 1 0.000026961 0.000035939 0.000271586 16 1 0.000077469 -0.000148888 0.000193580 17 6 0.000266285 0.000288202 0.002029916 18 1 0.000026943 -0.000036064 0.000271516 19 1 0.000077496 0.000148754 0.000193607 ------------------------------------------------------------------- Cartesian Forces: Max 0.004215024 RMS 0.001078203 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 = 0.003630547 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 7.81305 # 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 0.686570 0.713217 -0.450022 2 6 0 0.686534 -0.713042 -0.450327 3 6 0 1.836653 -1.414559 -0.110442 4 6 0 2.978360 -0.697516 0.282088 5 6 0 2.978405 0.697263 0.282354 6 6 0 1.836738 1.414530 -0.109879 7 1 0 1.843888 -2.502580 -0.107498 8 1 0 3.866542 -1.241198 0.602523 9 1 0 3.866627 1.240764 0.602987 10 1 0 1.844039 2.502549 -0.106502 11 16 0 -1.652390 0.000004 0.136158 12 8 0 -1.430150 -0.000352 1.564648 13 8 0 -3.008394 0.000165 -0.354688 14 6 0 -0.677104 -1.307631 -0.603934 15 1 0 -0.780810 -2.285656 -0.101896 16 1 0 -0.943461 -1.509468 -1.657191 17 6 0 -0.677042 1.307941 -0.603323 18 1 0 -0.780690 2.285731 -0.100815 19 1 0 -0.943410 1.510296 -1.656477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426260 0.000000 3 C 2.442424 1.389396 0.000000 4 C 2.788988 2.406063 1.404181 0.000000 5 C 2.406063 2.788989 2.432627 1.394779 0.000000 6 C 1.389396 2.442425 2.829088 2.432627 1.404181 7 H 3.434830 2.158575 1.088049 2.167269 3.417324 8 H 3.878119 3.391149 2.158430 1.089558 2.156137 9 H 3.391149 3.878121 3.417676 2.156136 1.089558 10 H 2.158575 3.434831 3.917116 3.417324 2.167269 11 S 2.514561 2.514550 3.772959 4.685261 4.685276 12 O 3.008086 3.008056 3.934197 4.643916 4.643954 13 O 3.764345 3.764346 5.053274 6.060814 6.060820 14 C 2.442770 1.495540 2.563971 3.810471 4.262377 15 H 3.356730 2.178902 2.758622 4.098901 4.814265 16 H 3.009084 2.178921 3.182840 4.449803 4.900258 17 C 1.495539 2.442769 3.738128 4.262367 3.810466 18 H 2.178899 3.356717 4.532408 4.814233 4.098884 19 H 2.178923 3.009111 4.321313 4.900280 4.449801 6 7 8 9 10 6 C 0.000000 7 H 3.917117 0.000000 8 H 3.417676 2.487235 0.000000 9 H 2.158430 4.313801 2.481962 0.000000 10 H 1.088049 5.005128 4.313801 2.487235 0.000000 11 S 3.772987 4.306537 5.675975 5.675999 4.306580 12 O 3.934271 4.447082 5.524520 5.524582 4.447198 13 O 5.053283 5.465298 7.051381 7.051393 5.465312 14 C 3.738135 2.833682 4.701561 5.347567 4.595767 15 H 4.532438 2.633653 4.815078 5.876322 5.460472 16 H 4.321278 3.340230 5.321128 5.984072 5.125531 17 C 2.563970 4.595759 5.347554 4.701556 2.833685 18 H 2.758624 5.460437 5.876281 4.815065 2.633675 19 H 3.182823 5.125577 5.984099 5.321117 3.340189 11 12 13 14 15 11 S 0.000000 12 O 1.445674 0.000000 13 O 1.442109 2.484896 0.000000 14 C 1.791320 2.641742 2.684654 0.000000 15 H 2.457755 2.902003 3.201720 1.104233 0.000000 16 H 2.448915 3.590897 2.870445 1.105004 1.745814 17 C 1.791322 2.641761 2.684641 2.615572 3.629895 18 H 2.457756 2.902024 3.201708 3.629891 4.571387 19 H 2.448913 3.590908 2.870419 3.019847 4.105168 16 17 18 19 16 H 0.000000 17 C 3.019836 0.000000 18 H 4.105160 1.104233 0.000000 19 H 3.019764 1.105004 1.745813 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4334091 0.7379493 0.6608326 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4264775800 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000412 0.000000 0.000160 Rot= 1.000000 0.000000 -0.000129 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.885652596056E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-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 0.000204118 0.000002185 0.001663941 2 6 0.000204222 -0.000003074 0.001663765 3 6 0.000692187 0.000051234 0.000003181 4 6 0.001446424 -0.000007951 -0.002201817 5 6 0.001446129 0.000008727 -0.002201191 6 6 0.000691782 -0.000051372 0.000004121 7 1 0.000055386 0.000004430 0.000008263 8 1 0.000156385 0.000006212 -0.000341640 9 1 0.000156346 -0.000006074 -0.000341534 10 1 0.000055325 -0.000004446 0.000008406 11 16 -0.001901885 0.000000189 -0.000048353 12 8 -0.004257328 0.000000846 0.000444776 13 8 0.000303131 0.000000401 -0.003471634 14 6 0.000273690 -0.000249264 0.001961050 15 1 0.000027511 0.000034850 0.000257788 16 1 0.000072704 -0.000136178 0.000186171 17 6 0.000273651 0.000248203 0.001960805 18 1 0.000027493 -0.000034965 0.000257713 19 1 0.000072730 0.000136045 0.000186189 ------------------------------------------------------------------- Cartesian Forces: Max 0.004257328 RMS 0.001051755 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 = 0.003528986 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.05735 # 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 0.687510 0.713168 -0.442059 2 6 0 0.687473 -0.712997 -0.442365 3 6 0 1.839985 -1.414424 -0.110535 4 6 0 2.985370 -0.697491 0.271455 5 6 0 2.985414 0.697241 0.271725 6 6 0 1.840068 1.414394 -0.109967 7 1 0 1.847099 -2.502456 -0.107167 8 1 0 3.876553 -1.241241 0.583306 9 1 0 3.876636 1.240813 0.583777 10 1 0 1.847246 2.502424 -0.106163 11 16 0 -1.655780 0.000004 0.136129 12 8 0 -1.445864 -0.000349 1.566437 13 8 0 -3.007296 0.000166 -0.367369 14 6 0 -0.675710 -1.308764 -0.594402 15 1 0 -0.779179 -2.284129 -0.086840 16 1 0 -0.939456 -1.517321 -1.647116 17 6 0 -0.675648 1.309069 -0.593792 18 1 0 -0.779060 2.284198 -0.085763 19 1 0 -0.939404 1.518141 -1.646401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426166 0.000000 3 C 2.442285 1.389386 0.000000 4 C 2.789126 2.406264 1.404214 0.000000 5 C 2.406264 2.789127 2.432541 1.394732 0.000000 6 C 1.389386 2.442285 2.828818 2.432541 1.404214 7 H 3.434682 2.158530 1.088061 2.167237 3.417218 8 H 3.878284 3.391353 2.158476 1.089552 2.156136 9 H 3.391353 3.878286 3.417645 2.156136 1.089552 10 H 2.158530 3.434682 3.916857 3.417218 2.167237 11 S 2.516726 2.516716 3.779129 4.695219 4.695232 12 O 3.015701 3.015673 3.950778 4.668921 4.668955 13 O 3.763714 3.763715 5.056003 6.066866 6.066872 14 C 2.443314 1.495433 2.563984 3.811413 4.263574 15 H 3.355763 2.178514 2.759885 4.100929 4.815526 16 H 3.012351 2.178361 3.177571 4.444917 4.898044 17 C 1.495433 2.443314 3.738898 4.263565 3.811408 18 H 2.178510 3.355751 4.532087 4.815496 4.100914 19 H 2.178363 3.012376 4.322479 4.898065 4.444916 6 7 8 9 10 6 C 0.000000 7 H 3.916857 0.000000 8 H 3.417645 2.487187 0.000000 9 H 2.158476 4.313756 2.482054 0.000000 10 H 1.088061 5.004880 4.313756 2.487188 0.000000 11 S 3.779155 4.311805 5.687474 5.687496 4.311844 12 O 3.950846 4.461513 5.552881 5.552937 4.461619 13 O 5.056010 5.467721 7.059197 7.059207 5.467733 14 C 3.738904 2.833172 4.702622 5.349047 4.596612 15 H 4.532114 2.635416 4.817941 5.878057 5.459814 16 H 4.322445 3.332689 5.314597 5.981549 5.128216 17 C 2.563983 4.596605 5.349035 4.702618 2.833174 18 H 2.759887 5.459782 5.878019 4.817929 2.635436 19 H 3.177555 5.128259 5.981574 5.314587 3.332651 11 12 13 14 15 11 S 0.000000 12 O 1.445631 0.000000 13 O 1.442258 2.485494 0.000000 14 C 1.790834 2.640892 2.683493 0.000000 15 H 2.456707 2.897144 3.203312 1.104383 0.000000 16 H 2.448542 3.589509 2.866441 1.105108 1.745893 17 C 1.790835 2.640909 2.683482 2.617832 3.630260 18 H 2.456708 2.897162 3.203301 3.630257 4.568326 19 H 2.448540 3.589519 2.866418 3.027809 4.112804 16 17 18 19 16 H 0.000000 17 C 3.027799 0.000000 18 H 4.112796 1.104384 0.000000 19 H 3.035463 1.105108 1.745893 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4378597 0.7358540 0.6586678 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3163545785 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000407 0.000000 0.000154 Rot= 1.000000 0.000000 -0.000128 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.890997685209E-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=3.76D-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 0.000219080 0.000000115 0.001581241 2 6 0.000219173 -0.000000938 0.001581080 3 6 0.000682473 0.000050331 -0.000029845 4 6 0.001377082 -0.000008719 -0.002124727 5 6 0.001376817 0.000009471 -0.002124140 6 6 0.000682117 -0.000050440 -0.000028970 7 1 0.000055174 0.000004319 0.000003494 8 1 0.000147328 0.000005860 -0.000327451 9 1 0.000147294 -0.000005727 -0.000327350 10 1 0.000055121 -0.000004332 0.000003628 11 16 -0.001815303 0.000000163 0.000032880 12 8 -0.004252891 0.000000756 0.000457110 13 8 0.000360635 0.000000401 -0.003366833 14 6 0.000276525 -0.000222330 0.001906298 15 1 0.000028054 0.000034403 0.000247792 16 1 0.000068387 -0.000127526 0.000181011 17 6 0.000276489 0.000221308 0.001906041 18 1 0.000028035 -0.000034510 0.000247717 19 1 0.000068411 0.000127396 0.000181024 ------------------------------------------------------------------- Cartesian Forces: Max 0.004252891 RMS 0.001025354 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 = 0.003483892 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.30165 # 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 0.688535 0.713110 -0.434264 2 6 0 0.688499 -0.712944 -0.434571 3 6 0 1.843352 -1.414287 -0.110779 4 6 0 2.992229 -0.697471 0.260897 5 6 0 2.992272 0.697224 0.261169 6 6 0 1.843434 1.414257 -0.110207 7 1 0 1.850375 -2.502329 -0.107088 8 1 0 3.886267 -1.241284 0.564334 9 1 0 3.886347 1.240864 0.564810 10 1 0 1.850518 2.502297 -0.106076 11 16 0 -1.659102 0.000005 0.136227 12 8 0 -1.461942 -0.000347 1.568302 13 8 0 -3.005960 0.000168 -0.380030 14 6 0 -0.674271 -1.309819 -0.584854 15 1 0 -0.777472 -2.282545 -0.071890 16 1 0 -0.935574 -1.524959 -1.636973 17 6 0 -0.674209 1.310119 -0.584245 18 1 0 -0.777354 2.282607 -0.070818 19 1 0 -0.935520 1.525771 -1.636257 --------------------------------------------------------------------- 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 2.406468 1.404238 0.000000 5 C 2.406467 2.789265 2.432456 1.394695 0.000000 6 C 1.389392 2.442144 2.828543 2.432455 1.404238 7 H 3.434526 2.158495 1.088072 2.167201 3.417117 8 H 3.878446 3.391559 2.158520 1.089547 2.156143 9 H 3.391559 3.878448 3.417612 2.156143 1.089546 10 H 2.158495 3.434527 3.916593 3.417117 2.167201 11 S 2.519004 2.518995 3.785290 4.704986 4.704998 12 O 3.023879 3.023853 3.967809 4.694138 4.694169 13 O 3.763047 3.763048 5.058558 6.072541 6.072546 14 C 2.443800 1.495322 2.563998 3.812281 4.264682 15 H 3.354764 2.178131 2.761179 4.102908 4.816734 16 H 3.015492 2.177786 3.172372 4.440076 4.895816 17 C 1.495321 2.443800 3.739608 4.264675 3.812276 18 H 2.178128 3.354752 4.531746 4.816706 4.102894 19 H 2.177788 3.015515 4.323558 4.895836 4.440075 6 7 8 9 10 6 C 0.000000 7 H 3.916593 0.000000 8 H 3.417612 2.487147 0.000000 9 H 2.158520 4.313714 2.482148 0.000000 10 H 1.088072 5.004627 4.313714 2.487147 0.000000 11 S 3.785313 4.317095 5.698701 5.698721 4.317131 12 O 3.967871 4.476415 5.581327 5.581379 4.476512 13 O 5.058564 5.470007 7.066528 7.066537 5.470017 14 C 3.739614 2.832698 4.703598 5.350415 4.597392 15 H 4.531772 2.637257 4.820733 5.879711 5.459141 16 H 4.323527 3.325253 5.308142 5.979008 5.130765 17 C 2.563998 4.597387 5.350405 4.703594 2.832699 18 H 2.761180 5.459111 5.879676 4.820722 2.637276 19 H 3.172357 5.130805 5.979032 5.308132 3.325217 11 12 13 14 15 11 S 0.000000 12 O 1.445584 0.000000 13 O 1.442410 2.485958 0.000000 14 C 1.790387 2.640308 2.682311 0.000000 15 H 2.455731 2.892604 3.204978 1.104526 0.000000 16 H 2.448110 3.588216 2.862239 1.105223 1.745971 17 C 1.790389 2.640322 2.682300 2.619937 3.630482 18 H 2.455732 2.892620 3.204968 3.630479 4.565151 19 H 2.448108 3.588224 2.862218 3.035501 4.120132 16 17 18 19 16 H 0.000000 17 C 3.035492 0.000000 18 H 4.120125 1.104527 0.000000 19 H 3.050730 1.105223 1.745971 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4420761 0.7337614 0.6565392 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2051657804 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000401 0.000000 0.000153 Rot= 1.000000 0.000000 -0.000127 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.896195274987E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-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 0.000227767 -0.000001369 0.001507902 2 6 0.000227850 0.000000596 0.001507755 3 6 0.000667740 0.000049419 -0.000056788 4 6 0.001308983 -0.000009323 -0.002052666 5 6 0.001308746 0.000010057 -0.002052120 6 6 0.000667424 -0.000049505 -0.000055976 7 1 0.000054410 0.000004216 -0.000000434 8 1 0.000138685 0.000005567 -0.000314423 9 1 0.000138655 -0.000005439 -0.000314329 10 1 0.000054364 -0.000004226 -0.000000310 11 16 -0.001731771 0.000000138 0.000091269 12 8 -0.004215848 0.000000682 0.000453208 13 8 0.000414650 0.000000404 -0.003269054 14 6 0.000276202 -0.000204070 0.001860598 15 1 0.000028523 0.000034386 0.000240251 16 1 0.000064463 -0.000121536 0.000177294 17 6 0.000276168 0.000203082 0.001860342 18 1 0.000028504 -0.000034488 0.000240177 19 1 0.000064485 0.000121409 0.000177304 ------------------------------------------------------------------- Cartesian Forces: Max 0.004215848 RMS 0.000998856 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 = 0.003479520 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.54596 # 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 0.689623 0.713046 -0.426608 2 6 0 0.689588 -0.712883 -0.426915 3 6 0 1.846733 -1.414147 -0.111155 4 6 0 2.998932 -0.697455 0.250402 5 6 0 2.998974 0.697212 0.250677 6 6 0 1.846813 1.414117 -0.110578 7 1 0 1.853687 -2.502201 -0.107225 8 1 0 3.895690 -1.241328 0.545574 9 1 0 3.895768 1.240915 0.546056 10 1 0 1.853828 2.502168 -0.106206 11 16 0 -1.662357 0.000005 0.136422 12 8 0 -1.478284 -0.000344 1.570190 13 8 0 -3.004386 0.000169 -0.392679 14 6 0 -0.672799 -1.310826 -0.575260 15 1 0 -0.775693 -2.280896 -0.056936 16 1 0 -0.931808 -1.532498 -1.626717 17 6 0 -0.672737 1.311121 -0.574652 18 1 0 -0.775576 2.280952 -0.055868 19 1 0 -0.931753 1.533303 -1.626000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425929 0.000000 3 C 2.442000 1.389411 0.000000 4 C 2.789401 2.406671 1.404255 0.000000 5 C 2.406671 2.789402 2.432369 1.394667 0.000000 6 C 1.389411 2.442001 2.828265 2.432369 1.404255 7 H 3.434365 2.158469 1.088083 2.167162 3.417019 8 H 3.878606 3.391767 2.158561 1.089541 2.156155 9 H 3.391767 3.878607 3.417576 2.156155 1.089541 10 H 2.158469 3.434365 3.916325 3.417019 2.167162 11 S 2.521357 2.521349 3.791416 4.714558 4.714569 12 O 3.032483 3.032460 3.985160 4.719456 4.719485 13 O 3.762319 3.762320 5.060919 6.077833 6.077837 14 C 2.444248 1.495205 2.564003 3.813076 4.265713 15 H 3.353729 2.177751 2.762483 4.104819 4.817870 16 H 3.018571 2.177204 3.167211 4.435266 4.893594 17 C 1.495205 2.444248 3.740274 4.265706 3.813072 18 H 2.177748 3.353718 4.531371 4.817844 4.104806 19 H 2.177206 3.018593 4.324605 4.893613 4.435265 6 7 8 9 10 6 C 0.000000 7 H 3.916326 0.000000 8 H 3.417576 2.487111 0.000000 9 H 2.158561 4.313674 2.482243 0.000000 10 H 1.088083 5.004369 4.313674 2.487112 0.000000 11 S 3.791437 4.322379 5.709659 5.709677 4.322412 12 O 3.985217 4.491663 5.609767 5.609814 4.491753 13 O 5.060924 5.472130 7.073378 7.073386 5.472139 14 C 3.740279 2.832236 4.704486 5.351685 4.598128 15 H 4.531395 2.639156 4.823437 5.881267 5.458435 16 H 4.324575 3.317855 5.301732 5.976474 5.133250 17 C 2.564002 4.598123 5.351676 4.704483 2.832237 18 H 2.762484 5.458407 5.881234 4.823427 2.639173 19 H 3.167197 5.133288 5.976497 5.301723 3.317820 11 12 13 14 15 11 S 0.000000 12 O 1.445536 0.000000 13 O 1.442563 2.486331 0.000000 14 C 1.789970 2.639910 2.681108 0.000000 15 H 2.454806 2.888268 3.206720 1.104664 0.000000 16 H 2.447637 3.586969 2.857884 1.105344 1.746048 17 C 1.789971 2.639923 2.681099 2.621947 3.630595 18 H 2.454806 2.888283 3.206712 3.630592 4.561848 19 H 2.447635 3.586977 2.857864 3.043055 4.127280 16 17 18 19 16 H 0.000000 17 C 3.043046 0.000000 18 H 4.127272 1.104665 0.000000 19 H 3.065802 1.105344 1.746048 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4460878 0.7316849 0.6544505 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0938863191 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000394 0.000000 0.000156 Rot= 1.000000 0.000000 -0.000126 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.901249491238E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-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 0.000232062 -0.000002419 0.001441843 2 6 0.000232139 0.000001686 0.001441709 3 6 0.000649584 0.000048513 -0.000078488 4 6 0.001242763 -0.000009819 -0.001984853 5 6 0.001242551 0.000010538 -0.001984342 6 6 0.000649303 -0.000048579 -0.000077735 7 1 0.000053245 0.000004122 -0.000003610 8 1 0.000130451 0.000005325 -0.000302382 9 1 0.000130424 -0.000005202 -0.000302296 10 1 0.000053203 -0.000004128 -0.000003496 11 16 -0.001651339 0.000000118 0.000133068 12 8 -0.004156226 0.000000619 0.000438208 13 8 0.000464964 0.000000408 -0.003175568 14 6 0.000273684 -0.000191454 0.001820409 15 1 0.000028884 0.000034656 0.000234242 16 1 0.000060884 -0.000117250 0.000174474 17 6 0.000273653 0.000190495 0.001820161 18 1 0.000028866 -0.000034754 0.000234170 19 1 0.000060905 0.000117125 0.000174484 ------------------------------------------------------------------- Cartesian Forces: Max 0.004156226 RMS 0.000972288 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 = 0.003506373 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.79027 # 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 0.690758 0.712976 -0.419070 2 6 0 0.690723 -0.712817 -0.419378 3 6 0 1.850110 -1.414007 -0.111644 4 6 0 3.005476 -0.697443 0.239960 5 6 0 3.005518 0.697204 0.240238 6 6 0 1.850188 1.413976 -0.111063 7 1 0 1.857013 -2.502071 -0.107546 8 1 0 3.904833 -1.241372 0.526996 9 1 0 3.904908 1.240966 0.527483 10 1 0 1.857151 2.502038 -0.106520 11 16 0 -1.665544 0.000005 0.136691 12 8 0 -1.494821 -0.000342 1.572063 13 8 0 -3.002576 0.000171 -0.405324 14 6 0 -0.671302 -1.311806 -0.565599 15 1 0 -0.773846 -2.279178 -0.041903 16 1 0 -0.928149 -1.540019 -1.616320 17 6 0 -0.671241 1.312096 -0.564992 18 1 0 -0.773730 2.279227 -0.040840 19 1 0 -0.928093 1.540817 -1.615602 --------------------------------------------------------------------- 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 2.789538 2.406875 1.404265 0.000000 5 C 2.406875 2.789539 2.432283 1.394647 0.000000 6 C 1.389442 2.441858 2.827984 2.432283 1.404265 7 H 3.434199 2.158449 1.088093 2.167120 3.416925 8 H 3.878762 3.391976 2.158599 1.089537 2.156172 9 H 3.391975 3.878763 3.417537 2.156172 1.089537 10 H 2.158449 3.434200 3.916055 3.416925 2.167120 11 S 2.523759 2.523752 3.797490 4.723932 4.723942 12 O 3.041413 3.041392 4.002734 4.744800 4.744826 13 O 3.761515 3.761516 5.063073 6.082742 6.082745 14 C 2.444672 1.495086 2.563990 3.813800 4.266673 15 H 3.352657 2.177370 2.763790 4.106655 4.818926 16 H 3.021631 2.176621 3.162065 4.430476 4.891391 17 C 1.495085 2.444672 3.740906 4.266667 3.813796 18 H 2.177367 3.352647 4.530953 4.818902 4.106643 19 H 2.176622 3.021652 4.325654 4.891409 4.430475 6 7 8 9 10 6 C 0.000000 7 H 3.916055 0.000000 8 H 3.417537 2.487080 0.000000 9 H 2.158599 4.313637 2.482338 0.000000 10 H 1.088093 5.004109 4.313636 2.487081 0.000000 11 S 3.797509 4.327638 5.720354 5.720371 4.327667 12 O 4.002786 4.507164 5.638137 5.638180 4.507246 13 O 5.063078 5.474075 7.079756 7.079763 5.474082 14 C 3.740910 2.831770 4.705288 5.352866 4.598830 15 H 4.530975 2.641101 4.826047 5.882717 5.457688 16 H 4.325627 3.310448 5.295347 5.973961 5.135720 17 C 2.563989 4.598825 5.352858 4.705285 2.831771 18 H 2.763791 5.457662 5.882687 4.826037 2.641117 19 H 3.162051 5.135756 5.973982 5.295339 3.310416 11 12 13 14 15 11 S 0.000000 12 O 1.445489 0.000000 13 O 1.442718 2.486641 0.000000 14 C 1.789574 2.639644 2.679889 0.000000 15 H 2.453915 2.884058 3.208542 1.104800 0.000000 16 H 2.447136 3.585737 2.853409 1.105471 1.746125 17 C 1.789575 2.639656 2.679881 2.623901 3.630620 18 H 2.453916 2.884071 3.208535 3.630617 4.558406 19 H 2.447134 3.585744 2.853391 3.050558 4.134330 16 17 18 19 16 H 0.000000 17 C 3.050549 0.000000 18 H 4.134323 1.104800 0.000000 19 H 3.080836 1.105471 1.746125 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4499180 0.7296336 0.6524035 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9831922773 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000388 0.000000 0.000160 Rot= 1.000000 0.000000 -0.000126 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.906163410689E-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 0.000233304 -0.000003116 0.001381549 2 6 0.000233373 0.000002417 0.001381425 3 6 0.000629135 0.000047614 -0.000095771 4 6 0.001178778 -0.000010209 -0.001920598 5 6 0.001178587 0.000010915 -0.001920125 6 6 0.000628883 -0.000047664 -0.000095076 7 1 0.000051795 0.000004033 -0.000006143 8 1 0.000122614 0.000005125 -0.000291178 9 1 0.000122590 -0.000005005 -0.000291098 10 1 0.000051758 -0.000004038 -0.000006037 11 16 -0.001573986 0.000000100 0.000162790 12 8 -0.004081077 0.000000564 0.000415735 13 8 0.000511510 0.000000411 -0.003084665 14 6 0.000269645 -0.000182437 0.001783407 15 1 0.000029123 0.000035110 0.000229148 16 1 0.000057612 -0.000114020 0.000172188 17 6 0.000269618 0.000181505 0.001783172 18 1 0.000029106 -0.000035206 0.000229079 19 1 0.000057631 0.000113900 0.000172198 ------------------------------------------------------------------- Cartesian Forces: Max 0.004081077 RMS 0.000945731 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 = 0.003555994 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.03459 # 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 0.691927 0.712902 -0.411633 2 6 0 0.691892 -0.712746 -0.411942 3 6 0 1.853470 -1.413866 -0.112230 4 6 0 3.011863 -0.697434 0.229562 5 6 0 3.011903 0.697199 0.229842 6 6 0 1.853547 1.413835 -0.111645 7 1 0 1.860336 -2.501940 -0.108024 8 1 0 3.913705 -1.241416 0.508572 9 1 0 3.913778 1.241017 0.509064 10 1 0 1.860472 2.501906 -0.106991 11 16 0 -1.668665 0.000005 0.137019 12 8 0 -1.511501 -0.000340 1.573894 13 8 0 -3.000533 0.000173 -0.417964 14 6 0 -0.669788 -1.312771 -0.555859 15 1 0 -0.771937 -2.277386 -0.026745 16 1 0 -0.924590 -1.547573 -1.605762 17 6 0 -0.669727 1.313056 -0.555254 18 1 0 -0.771822 2.277428 -0.025686 19 1 0 -0.924532 1.548363 -1.605042 --------------------------------------------------------------------- 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 2.789674 2.407079 1.404268 0.000000 5 C 2.407078 2.789675 2.432196 1.394633 0.000000 6 C 1.389482 2.441714 2.827701 2.432196 1.404268 7 H 3.434030 2.158435 1.088104 2.167076 3.416833 8 H 3.878915 3.392184 2.158634 1.089532 2.156192 9 H 3.392184 3.878916 3.417495 2.156192 1.089532 10 H 2.158435 3.434031 3.915782 3.416833 2.167076 11 S 2.526190 2.526184 3.803498 4.733110 4.733119 12 O 3.050595 3.050575 4.020460 4.770115 4.770139 13 O 3.760623 3.760624 5.065010 6.087270 6.087273 14 C 2.445081 1.494963 2.563954 3.814457 4.267571 15 H 3.351546 2.176986 2.765093 4.108417 4.819901 16 H 3.024701 2.176041 3.156918 4.425699 4.889215 17 C 1.494963 2.445081 3.741510 4.267565 3.814454 18 H 2.176984 3.351536 4.530485 4.819879 4.108406 19 H 2.176043 3.024720 4.326729 4.889232 4.425698 6 7 8 9 10 6 C 0.000000 7 H 3.915782 0.000000 8 H 3.417495 2.487053 0.000000 9 H 2.158634 4.313600 2.482433 0.000000 10 H 1.088104 5.003846 4.313600 2.487053 0.000000 11 S 3.803515 4.332854 5.730797 5.730811 4.332881 12 O 4.020508 4.522846 5.666396 5.666435 4.522921 13 O 5.065014 5.475827 7.085668 7.085674 5.475833 14 C 3.741514 2.831291 4.706008 5.353968 4.599507 15 H 4.530506 2.643084 4.828565 5.884061 5.456890 16 H 4.326704 3.303006 5.288973 5.971476 5.138207 17 C 2.563953 4.599503 5.353961 4.706005 2.831292 18 H 2.765094 5.456866 5.884034 4.828557 2.643099 19 H 3.156906 5.138240 5.971496 5.288965 3.302976 11 12 13 14 15 11 S 0.000000 12 O 1.445444 0.000000 13 O 1.442872 2.486908 0.000000 14 C 1.789194 2.639470 2.678658 0.000000 15 H 2.453049 2.879920 3.210446 1.104933 0.000000 16 H 2.446616 3.584495 2.848845 1.105600 1.746202 17 C 1.789196 2.639481 2.678650 2.625827 3.630570 18 H 2.453050 2.879932 3.210440 3.630568 4.554814 19 H 2.446615 3.584501 2.848829 3.058066 4.141336 16 17 18 19 16 H 0.000000 17 C 3.058058 0.000000 18 H 4.141329 1.104933 0.000000 19 H 3.095936 1.105600 1.746202 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4535848 0.7276133 0.6503994 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8735508298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000381 0.000000 0.000166 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.910939572873E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.29D-04 Max=6.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.03D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=4.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.26D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.67D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.93D-09 Max=4.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000232409 -0.000003545 0.001325884 2 6 0.000232471 0.000002878 0.001325771 3 6 0.000607239 0.000046722 -0.000109379 4 6 0.001117181 -0.000010522 -0.001859340 5 6 0.001117008 0.000011214 -0.001858901 6 6 0.000607013 -0.000046758 -0.000108740 7 1 0.000050151 0.000003950 -0.000008135 8 1 0.000115154 0.000004959 -0.000280676 9 1 0.000115133 -0.000004842 -0.000280603 10 1 0.000050118 -0.000003953 -0.000008038 11 16 -0.001499649 0.000000084 0.000183682 12 8 -0.003995343 0.000000516 0.000388328 13 8 0.000554329 0.000000414 -0.002995314 14 6 0.000264554 -0.000175662 0.001748101 15 1 0.000029240 0.000035680 0.000224566 16 1 0.000054609 -0.000111419 0.000170199 17 6 0.000264531 0.000174754 0.001747883 18 1 0.000029223 -0.000035774 0.000224500 19 1 0.000054628 0.000111303 0.000170210 ------------------------------------------------------------------- Cartesian Forces: Max 0.003995343 RMS 0.000919273 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 = 0.003627913 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.27890 # 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 0.693122 0.712824 -0.404283 2 6 0 0.693087 -0.712672 -0.404592 3 6 0 1.856804 -1.413724 -0.112899 4 6 0 3.018094 -0.697428 0.219199 5 6 0 3.018133 0.697197 0.219482 6 6 0 1.856880 1.413692 -0.112312 7 1 0 1.863643 -2.501808 -0.108634 8 1 0 3.922316 -1.241459 0.490279 9 1 0 3.922388 1.241067 0.490776 10 1 0 1.863777 2.501774 -0.107595 11 16 0 -1.671720 0.000006 0.137393 12 8 0 -1.528289 -0.000338 1.575659 13 8 0 -2.998259 0.000175 -0.430599 14 6 0 -0.668261 -1.313730 -0.546033 15 1 0 -0.769971 -2.275515 -0.011434 16 1 0 -0.921123 -1.555192 -1.595032 17 6 0 -0.668200 1.314010 -0.545429 18 1 0 -0.769857 2.275550 -0.010379 19 1 0 -0.921064 1.555974 -1.594312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425496 0.000000 3 C 2.441570 1.389531 0.000000 4 C 2.789809 2.407281 1.404265 0.000000 5 C 2.407281 2.789810 2.432108 1.394625 0.000000 6 C 1.389531 2.441571 2.827416 2.432108 1.404265 7 H 3.433859 2.158425 1.088114 2.167029 3.416744 8 H 3.879067 3.392393 2.158666 1.089528 2.156216 9 H 3.392393 3.879067 3.417451 2.156216 1.089528 10 H 2.158425 3.433859 3.915508 3.416744 2.167029 11 S 2.528636 2.528630 3.809431 4.742094 4.742102 12 O 3.059973 3.059955 4.038285 4.795364 4.795385 13 O 3.759635 3.759636 5.066723 6.091419 6.091422 14 C 2.445481 1.494839 2.563895 3.815051 4.268412 15 H 3.350394 2.176600 2.766392 4.110107 4.820795 16 H 3.027799 2.175467 3.151763 4.420929 4.887070 17 C 1.494839 2.445481 3.742093 4.268407 3.815048 18 H 2.176598 3.350385 4.529967 4.820775 4.110097 19 H 2.175469 3.027816 4.327844 4.887085 4.420929 6 7 8 9 10 6 C 0.000000 7 H 3.915508 0.000000 8 H 3.417451 2.487028 0.000000 9 H 2.158666 4.313564 2.482526 0.000000 10 H 1.088114 5.003582 4.313564 2.487028 0.000000 11 S 3.809446 4.338017 5.740993 5.741006 4.338042 12 O 4.038328 4.538656 5.694517 5.694553 4.538724 13 O 5.066726 5.477378 7.091123 7.091128 5.477383 14 C 3.742096 2.830792 4.706650 5.354999 4.600165 15 H 4.529986 2.645105 4.830998 5.885303 5.456039 16 H 4.327820 3.295509 5.282598 5.969024 5.140730 17 C 2.563894 4.600161 5.354993 4.706648 2.830793 18 H 2.766394 5.456017 5.885278 4.830991 2.645119 19 H 3.151751 5.140761 5.969043 5.282592 3.295482 11 12 13 14 15 11 S 0.000000 12 O 1.445401 0.000000 13 O 1.443025 2.487144 0.000000 14 C 1.788827 2.639361 2.677418 0.000000 15 H 2.452202 2.875820 3.212434 1.105066 0.000000 16 H 2.446085 3.583226 2.844216 1.105731 1.746280 17 C 1.788828 2.639371 2.677411 2.627741 3.630454 18 H 2.452202 2.875831 3.212428 3.630452 4.551065 19 H 2.446083 3.583231 2.844202 3.065616 4.148330 16 17 18 19 16 H 0.000000 17 C 3.065609 0.000000 18 H 4.148323 1.105066 0.000000 19 H 3.111166 1.105731 1.746280 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4571027 0.7256281 0.6484385 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7652840325 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000374 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.915580235137E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-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 0.000230012 -0.000003774 0.001273992 2 6 0.000230068 0.000003136 0.001273888 3 6 0.000584505 0.000045835 -0.000119961 4 6 0.001058007 -0.000010775 -0.001800605 5 6 0.001057854 0.000011454 -0.001800203 6 6 0.000584302 -0.000045859 -0.000119375 7 1 0.000048378 0.000003870 -0.000009683 8 1 0.000108052 0.000004820 -0.000270766 9 1 0.000108033 -0.000004707 -0.000270698 10 1 0.000048349 -0.000003872 -0.000009594 11 16 -0.001428230 0.000000071 0.000198081 12 8 -0.003902477 0.000000473 0.000357786 13 8 0.000593514 0.000000416 -0.002906941 14 6 0.000258741 -0.000170238 0.001713572 15 1 0.000029241 0.000036318 0.000220239 16 1 0.000051844 -0.000109169 0.000168354 17 6 0.000258721 0.000169355 0.001713372 18 1 0.000029226 -0.000036409 0.000220175 19 1 0.000051861 0.000109055 0.000168366 ------------------------------------------------------------------- Cartesian Forces: Max 0.003902477 RMS 0.000892992 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 = 0.003717123 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.52322 # 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 0.694336 0.712744 -0.397007 2 6 0 0.694301 -0.712595 -0.397317 3 6 0 1.860105 -1.413581 -0.113642 4 6 0 3.024170 -0.697425 0.208866 5 6 0 3.024208 0.697198 0.209151 6 6 0 1.860179 1.413550 -0.113051 7 1 0 1.866924 -2.501675 -0.109356 8 1 0 3.930675 -1.241501 0.472099 9 1 0 3.930745 1.241117 0.472600 10 1 0 1.867055 2.501642 -0.108311 11 16 0 -1.674711 0.000006 0.137802 12 8 0 -1.545156 -0.000336 1.577345 13 8 0 -2.995758 0.000176 -0.443225 14 6 0 -0.666723 -1.314689 -0.536117 15 1 0 -0.767953 -2.273562 0.004047 16 1 0 -0.917740 -1.562895 -1.584125 17 6 0 -0.666662 1.314963 -0.535515 18 1 0 -0.767840 2.273590 0.005097 19 1 0 -0.917680 1.563670 -1.583403 --------------------------------------------------------------------- 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 2.789944 2.432019 1.394622 0.000000 6 C 1.389587 2.441428 2.827131 2.432019 1.404257 7 H 3.433685 2.158419 1.088124 2.166980 3.416656 8 H 3.879215 3.392601 2.158695 1.089524 2.156242 9 H 3.392601 3.879216 3.417404 2.156242 1.089524 10 H 2.158419 3.433686 3.915232 3.416656 2.166980 11 S 2.531086 2.531081 3.815282 4.750888 4.750895 12 O 3.069507 3.069491 4.056169 4.820519 4.820539 13 O 3.758548 3.758549 5.068209 6.095195 6.095197 14 C 2.445877 1.494713 2.563811 3.815587 4.269202 15 H 3.349202 2.176211 2.767690 4.111733 4.821614 16 H 3.030935 2.174902 3.146591 4.416164 4.884957 17 C 1.494713 2.445877 3.742657 4.269197 3.815584 18 H 2.176209 3.349193 4.529395 4.821596 4.111724 19 H 2.174903 3.030951 4.329007 4.884972 4.416164 6 7 8 9 10 6 C 0.000000 7 H 3.915232 0.000000 8 H 3.417404 2.487005 0.000000 9 H 2.158695 4.313528 2.482618 0.000000 10 H 1.088124 5.003317 4.313528 2.487005 0.000000 11 S 3.815296 4.343118 5.750951 5.750963 4.343140 12 O 4.056208 4.554553 5.722481 5.722513 4.554615 13 O 5.068211 5.478723 7.096130 7.096134 5.478727 14 C 3.742660 2.830270 4.707220 5.355965 4.600807 15 H 4.529413 2.647163 4.833355 5.886448 5.455131 16 H 4.328985 3.287948 5.276218 5.966607 5.143303 17 C 2.563810 4.600804 5.355960 4.707218 2.830271 18 H 2.767691 5.455111 5.886425 4.833349 2.647176 19 H 3.146581 5.143332 5.966625 5.276212 3.287923 11 12 13 14 15 11 S 0.000000 12 O 1.445361 0.000000 13 O 1.443177 2.487358 0.000000 14 C 1.788471 2.639298 2.676173 0.000000 15 H 2.451369 2.871736 3.214507 1.105198 0.000000 16 H 2.445546 3.581917 2.839543 1.105864 1.746360 17 C 1.788472 2.639307 2.676167 2.629652 3.630275 18 H 2.451369 2.871745 3.214502 3.630273 4.547152 19 H 2.445545 3.581922 2.839529 3.073228 4.155329 16 17 18 19 16 H 0.000000 17 C 3.073221 0.000000 18 H 4.155323 1.105198 0.000000 19 H 3.126564 1.105864 1.746360 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4604833 0.7236802 0.6465209 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6586131086 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000368 0.000000 0.000181 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.920087502900E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-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 0.000226551 -0.000003858 0.001225209 2 6 0.000226602 0.000003247 0.001225115 3 6 0.000561376 0.000044956 -0.000128064 4 6 0.001001220 -0.000010993 -0.001744017 5 6 0.001001080 0.000011660 -0.001743643 6 6 0.000561196 -0.000044970 -0.000127528 7 1 0.000046529 0.000003794 -0.000010870 8 1 0.000101285 0.000004703 -0.000261354 9 1 0.000101269 -0.000004594 -0.000261290 10 1 0.000046502 -0.000003795 -0.000010787 11 16 -0.001359625 0.000000058 0.000207667 12 8 -0.003804894 0.000000434 0.000325378 13 8 0.000629205 0.000000416 -0.002819252 14 6 0.000252437 -0.000165592 0.001679268 15 1 0.000029138 0.000036989 0.000216007 16 1 0.000049284 -0.000107091 0.000166558 17 6 0.000252420 0.000164732 0.001679086 18 1 0.000029123 -0.000037079 0.000215947 19 1 0.000049300 0.000106982 0.000166571 ------------------------------------------------------------------- Cartesian Forces: Max 0.003804894 RMS 0.000866948 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 = 0.003821780 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.76753 # 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 0.695564 0.712661 -0.389797 2 6 0 0.695530 -0.712516 -0.390108 3 6 0 1.863367 -1.413438 -0.114449 4 6 0 3.030093 -0.697423 0.198557 5 6 0 3.030131 0.697200 0.198844 6 6 0 1.863440 1.413407 -0.113855 7 1 0 1.870171 -2.501542 -0.110174 8 1 0 3.938790 -1.241543 0.454015 9 1 0 3.938858 1.241166 0.454521 10 1 0 1.870300 2.501509 -0.109123 11 16 0 -1.677638 0.000006 0.138241 12 8 0 -1.562084 -0.000334 1.578938 13 8 0 -2.993031 0.000178 -0.455841 14 6 0 -0.665178 -1.315649 -0.526111 15 1 0 -0.765888 -2.271523 0.019706 16 1 0 -0.914435 -1.570693 -1.573036 17 6 0 -0.665117 1.315918 -0.525509 18 1 0 -0.765776 2.271544 0.020752 19 1 0 -0.914374 1.571461 -1.572313 --------------------------------------------------------------------- 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 2.790076 2.407684 1.404243 0.000000 5 C 2.407684 2.790077 2.431930 1.394624 0.000000 6 C 1.389649 2.441287 2.826845 2.431930 1.404243 7 H 3.433511 2.158416 1.088134 2.166929 3.416571 8 H 3.879362 3.392808 2.158721 1.089521 2.156270 9 H 3.392808 3.879362 3.417355 2.156270 1.089521 10 H 2.158416 3.433511 3.914957 3.416571 2.166929 11 S 2.533533 2.533528 3.821046 4.759493 4.759500 12 O 3.079165 3.079150 4.074081 4.845562 4.845580 13 O 3.757357 3.757358 5.069464 6.098599 6.098601 14 C 2.446271 1.494587 2.563702 3.816068 4.269945 15 H 3.347968 2.175819 2.768987 4.113301 4.822361 16 H 3.034116 2.174344 3.141400 4.411400 4.882878 17 C 1.494587 2.446271 3.743206 4.269941 3.816066 18 H 2.175817 3.347960 4.528771 4.822344 4.113293 19 H 2.174346 3.034131 4.330223 4.882892 4.411400 6 7 8 9 10 6 C 0.000000 7 H 3.914957 0.000000 8 H 3.417355 2.486984 0.000000 9 H 2.158721 4.313492 2.482709 0.000000 10 H 1.088134 5.003052 4.313492 2.486985 0.000000 11 S 3.821058 4.348149 5.760678 5.760689 4.348168 12 O 4.074116 4.570505 5.750275 5.750304 4.570561 13 O 5.069466 5.479856 7.100694 7.100697 5.479860 14 C 3.743208 2.829724 4.707723 5.356873 4.601437 15 H 4.528787 2.649260 4.835646 5.887502 5.454165 16 H 4.330203 3.280317 5.269826 5.964227 5.145933 17 C 2.563701 4.601434 5.356868 4.707721 2.829725 18 H 2.768988 5.454146 5.887481 4.835640 2.649273 19 H 3.141390 5.145959 5.964243 5.269821 3.280293 11 12 13 14 15 11 S 0.000000 12 O 1.445324 0.000000 13 O 1.443327 2.487556 0.000000 14 C 1.788123 2.639266 2.674928 0.000000 15 H 2.450547 2.867653 3.216666 1.105330 0.000000 16 H 2.445003 3.580561 2.834841 1.105997 1.746441 17 C 1.788124 2.639274 2.674923 2.631567 3.630034 18 H 2.450548 2.867661 3.216662 3.630032 4.543068 19 H 2.445002 3.580566 2.834829 3.080915 4.162342 16 17 18 19 16 H 0.000000 17 C 3.080909 0.000000 18 H 4.162337 1.105330 0.000000 19 H 3.142154 1.105997 1.746440 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4637359 0.7217712 0.6446463 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5536897426 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000361 0.000000 0.000188 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.924463397670E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-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 0.000222384 -0.000003755 0.001179029 2 6 0.000222429 0.000003168 0.001178942 3 6 0.000538069 0.000044082 -0.000134165 4 6 0.000946794 -0.000011102 -0.001689258 5 6 0.000946670 0.000011756 -0.001688915 6 6 0.000537909 -0.000044086 -0.000133672 7 1 0.000044637 0.000003719 -0.000011760 8 1 0.000094833 0.000004605 -0.000252360 9 1 0.000094819 -0.000004497 -0.000252302 10 1 0.000044613 -0.000003719 -0.000011685 11 16 -0.001293703 0.000000047 0.000213680 12 8 -0.003704289 0.000000400 0.000291997 13 8 0.000661559 0.000000414 -0.002732142 14 6 0.000245796 -0.000161362 0.001644879 15 1 0.000028943 0.000037672 0.000211776 16 1 0.000046905 -0.000105078 0.000164754 17 6 0.000245782 0.000160527 0.001644716 18 1 0.000028930 -0.000037759 0.000211719 19 1 0.000046920 0.000104972 0.000164768 ------------------------------------------------------------------- Cartesian Forces: Max 0.003704289 RMS 0.000841188 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 = 0.003940184 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.01184 # 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 0.696803 0.712577 -0.382646 2 6 0 0.696769 -0.712435 -0.382957 3 6 0 1.866586 -1.413296 -0.115311 4 6 0 3.035867 -0.697424 0.188267 5 6 0 3.035904 0.697205 0.188556 6 6 0 1.866658 1.413264 -0.114714 7 1 0 1.873377 -2.501410 -0.111073 8 1 0 3.946667 -1.241584 0.436015 9 1 0 3.946734 1.241214 0.436524 10 1 0 1.873505 2.501376 -0.110017 11 16 0 -1.680502 0.000006 0.138703 12 8 0 -1.579056 -0.000332 1.580429 13 8 0 -2.990082 0.000180 -0.468440 14 6 0 -0.663627 -1.316612 -0.516014 15 1 0 -0.763780 -2.269396 0.035545 16 1 0 -0.911204 -1.578592 -1.561765 17 6 0 -0.663566 1.316876 -0.515413 18 1 0 -0.763669 2.269411 0.036587 19 1 0 -0.911141 1.579352 -1.561040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425012 0.000000 3 C 2.441146 1.389716 0.000000 4 C 2.790208 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 H 3.433335 2.158416 1.088144 2.166876 3.416487 8 H 3.879506 3.393015 2.158745 1.089517 2.156300 9 H 3.393015 3.879507 3.417303 2.156300 1.089517 10 H 2.158416 3.433335 3.914682 3.416487 2.166876 11 S 2.535969 2.535965 3.826719 4.767913 4.767919 12 O 3.088922 3.088909 4.091998 4.870479 4.870495 13 O 3.756060 3.756061 5.070487 6.101637 6.101638 14 C 2.446664 1.494460 2.563570 3.816499 4.270644 15 H 3.346692 2.175425 2.770287 4.114819 4.823041 16 H 3.037345 2.173797 3.136187 4.406636 4.880833 17 C 1.494460 2.446664 3.743740 4.270641 3.816497 18 H 2.175423 3.346685 4.528094 4.823026 4.114812 19 H 2.173798 3.037358 4.331494 4.880846 4.406636 6 7 8 9 10 6 C 0.000000 7 H 3.914682 0.000000 8 H 3.417303 2.486965 0.000000 9 H 2.158745 4.313457 2.482799 0.000000 10 H 1.088144 5.002786 4.313457 2.486965 0.000000 11 S 3.826730 4.353105 5.770180 5.770189 4.353123 12 O 4.092030 4.586487 5.777890 5.777916 4.586538 13 O 5.070489 5.480775 7.104823 7.104826 5.480778 14 C 3.743743 2.829155 4.708163 5.357727 4.602054 15 H 4.528109 2.651401 4.837880 5.888473 5.453139 16 H 4.331476 3.272612 5.263422 5.961882 5.148623 17 C 2.563569 4.602052 5.357723 4.708161 2.829155 18 H 2.770289 5.453122 5.888454 4.837875 2.651412 19 H 3.136178 5.148647 5.961897 5.263417 3.272591 11 12 13 14 15 11 S 0.000000 12 O 1.445290 0.000000 13 O 1.443476 2.487742 0.000000 14 C 1.787784 2.639257 2.673686 0.000000 15 H 2.449736 2.863563 3.218913 1.105462 0.000000 16 H 2.444460 3.579150 2.830127 1.106130 1.746523 17 C 1.787784 2.639264 2.673681 2.633488 3.629731 18 H 2.449736 2.863571 3.218909 3.629729 4.538807 19 H 2.444459 3.579154 2.830116 3.088681 4.169372 16 17 18 19 16 H 0.000000 17 C 3.088675 0.000000 18 H 4.169367 1.105462 0.000000 19 H 3.157945 1.106130 1.746523 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4668680 0.7199019 0.6428145 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4506177311 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000355 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.928709894399E-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 0.000217654 -0.000003611 0.001135038 2 6 0.000217696 0.000003048 0.001134959 3 6 0.000514933 0.000043214 -0.000138607 4 6 0.000894571 -0.000011233 -0.001636092 5 6 0.000894461 0.000011873 -0.001635779 6 6 0.000514790 -0.000043212 -0.000138159 7 1 0.000042731 0.000003647 -0.000012416 8 1 0.000088677 0.000004520 -0.000243726 9 1 0.000088665 -0.000004416 -0.000243674 10 1 0.000042711 -0.000003646 -0.000012347 11 16 -0.001230344 0.000000038 0.000217004 12 8 -0.003601854 0.000000368 0.000258290 13 8 0.000690742 0.000000411 -0.002645604 14 6 0.000238936 -0.000157327 0.001610247 15 1 0.000028670 0.000038350 0.000207494 16 1 0.000044682 -0.000103065 0.000162909 17 6 0.000238925 0.000156514 0.001610101 18 1 0.000028658 -0.000038436 0.000207440 19 1 0.000044696 0.000102962 0.000162924 ------------------------------------------------------------------- Cartesian Forces: Max 0.003601854 RMS 0.000815745 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 = 0.004072019 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.25616 # 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 0.698050 0.712491 -0.375548 2 6 0 0.698016 -0.712353 -0.375860 3 6 0 1.869760 -1.413153 -0.116224 4 6 0 3.041492 -0.697426 0.177994 5 6 0 3.041529 0.697211 0.178285 6 6 0 1.869831 1.413122 -0.115624 7 1 0 1.876540 -2.501277 -0.112042 8 1 0 3.954314 -1.241625 0.418087 9 1 0 3.954379 1.241262 0.418601 10 1 0 1.876665 2.501244 -0.110981 11 16 0 -1.683304 0.000006 0.139185 12 8 0 -1.596061 -0.000331 1.581810 13 8 0 -2.986911 0.000182 -0.481020 14 6 0 -0.662072 -1.317578 -0.505827 15 1 0 -0.761633 -2.267178 0.051564 16 1 0 -0.908040 -1.586594 -1.550311 17 6 0 -0.662012 1.317838 -0.505227 18 1 0 -0.761523 2.267186 0.052602 19 1 0 -0.907977 1.587347 -1.549585 --------------------------------------------------------------------- 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 H 3.433159 2.158418 1.088154 2.166822 3.416404 8 H 3.879649 3.393221 2.158767 1.089514 2.156331 9 H 3.393221 3.879649 3.417250 2.156331 1.089514 10 H 2.158418 3.433159 3.914407 3.416404 2.166822 11 S 2.538392 2.538388 3.832299 4.776151 4.776156 12 O 3.098760 3.098748 4.109903 4.895257 4.895272 13 O 3.754657 3.754658 5.071276 6.104311 6.104312 14 C 2.447057 1.494333 2.563415 3.816882 4.271305 15 H 3.345374 2.175028 2.771595 4.116293 4.823660 16 H 3.040623 2.173258 3.130952 4.401871 4.878822 17 C 1.494333 2.447057 3.744262 4.271302 3.816881 18 H 2.175027 3.345368 4.527366 4.823647 4.116287 19 H 2.173260 3.040636 4.332822 4.878834 4.401871 6 7 8 9 10 6 C 0.000000 7 H 3.914407 0.000000 8 H 3.417250 2.486947 0.000000 9 H 2.158767 4.313421 2.482887 0.000000 10 H 1.088153 5.002521 4.313421 2.486947 0.000000 11 S 3.832309 4.357984 5.779461 5.779469 4.357999 12 O 4.109931 4.602480 5.805319 5.805342 4.602526 13 O 5.071278 5.481478 7.108522 7.108524 5.481480 14 C 3.744264 2.828562 4.708546 5.358531 4.602662 15 H 4.527379 2.653587 4.840067 5.889367 5.452054 16 H 4.332804 3.264835 5.257003 5.959573 5.151376 17 C 2.563415 4.602660 5.358527 4.708544 2.828562 18 H 2.771596 5.452038 5.889350 4.840063 2.653597 19 H 3.130944 5.151399 5.959587 5.256999 3.264816 11 12 13 14 15 11 S 0.000000 12 O 1.445260 0.000000 13 O 1.443622 2.487917 0.000000 14 C 1.787452 2.639262 2.672449 0.000000 15 H 2.448934 2.859462 3.221247 1.105594 0.000000 16 H 2.443917 3.577679 2.825411 1.106263 1.746607 17 C 1.787452 2.639269 2.672445 2.635416 3.629364 18 H 2.448935 2.859468 3.221244 3.629362 4.534364 19 H 2.443917 3.577683 2.825401 3.096529 4.176417 16 17 18 19 16 H 0.000000 17 C 3.096523 0.000000 18 H 4.176412 1.105594 0.000000 19 H 3.173941 1.106263 1.746606 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4698862 0.7180728 0.6410249 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3494686391 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000348 0.000000 0.000204 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.932828943309E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-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 0.000212539 -0.000003410 0.001092924 2 6 0.000212576 0.000002869 0.001092852 3 6 0.000492076 0.000042354 -0.000141714 4 6 0.000844477 -0.000011363 -0.001584318 5 6 0.000844380 0.000011988 -0.001584032 6 6 0.000491949 -0.000042345 -0.000141307 7 1 0.000040830 0.000003576 -0.000012882 8 1 0.000082800 0.000004446 -0.000235402 9 1 0.000082790 -0.000004345 -0.000235355 10 1 0.000040812 -0.000003574 -0.000012820 11 16 -0.001169433 0.000000030 0.000218293 12 8 -0.003498434 0.000000339 0.000224727 13 8 0.000716914 0.000000406 -0.002559697 14 6 0.000231940 -0.000153358 0.001575312 15 1 0.000028330 0.000039013 0.000203133 16 1 0.000042596 -0.000101013 0.000161005 17 6 0.000231929 0.000152568 0.001575182 18 1 0.000028318 -0.000039097 0.000203082 19 1 0.000042610 0.000100914 0.000161021 ------------------------------------------------------------------- Cartesian Forces: Max 0.003498434 RMS 0.000790645 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 = 0.004216396 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.50047 # 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 0.699303 0.712404 -0.368498 2 6 0 0.699270 -0.712270 -0.368810 3 6 0 1.872884 -1.413011 -0.117180 4 6 0 3.046972 -0.697429 0.167734 5 6 0 3.047007 0.697218 0.168027 6 6 0 1.872955 1.412980 -0.116578 7 1 0 1.879653 -2.501145 -0.113072 8 1 0 3.961733 -1.241664 0.400225 9 1 0 3.961798 1.241309 0.400742 10 1 0 1.879778 2.501112 -0.112006 11 16 0 -1.686045 0.000006 0.139683 12 8 0 -1.613091 -0.000329 1.583074 13 8 0 -2.983522 0.000184 -0.493576 14 6 0 -0.660515 -1.318548 -0.495551 15 1 0 -0.759451 -2.264867 0.067761 16 1 0 -0.904941 -1.594698 -1.538675 17 6 0 -0.660454 1.318802 -0.494952 18 1 0 -0.759341 2.264867 0.068796 19 1 0 -0.904876 1.595444 -1.537947 --------------------------------------------------------------------- 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 H 3.432983 2.158422 1.088163 2.166766 3.416323 8 H 3.879790 3.393426 2.158786 1.089510 2.156364 9 H 3.393426 3.879790 3.417194 2.156364 1.089510 10 H 2.158422 3.432983 3.914132 3.416323 2.166766 11 S 2.540796 2.540793 3.837783 4.784209 4.784213 12 O 3.108663 3.108652 4.127779 4.919890 4.919903 13 O 3.753146 3.753147 5.071832 6.106623 6.106624 14 C 2.447451 1.494205 2.563240 3.817223 4.271928 15 H 3.344014 2.174630 2.772913 4.117730 4.824223 16 H 3.043951 2.172730 3.125695 4.397105 4.876844 17 C 1.494205 2.447451 3.744772 4.271926 3.817221 18 H 2.174629 3.344008 4.526586 4.824210 4.117725 19 H 2.172731 3.043962 4.334205 4.876855 4.397106 6 7 8 9 10 6 C 0.000000 7 H 3.914133 0.000000 8 H 3.417194 2.486930 0.000000 9 H 2.158786 4.313385 2.482973 0.000000 10 H 1.088163 5.002257 4.313385 2.486930 0.000000 11 S 3.837792 4.362780 5.788526 5.788533 4.362794 12 O 4.127805 4.618469 5.832556 5.832577 4.618510 13 O 5.071832 5.481962 7.111796 7.111798 5.481963 14 C 3.744774 2.827946 4.708875 5.359290 4.603259 15 H 4.526599 2.655823 4.842216 5.890190 5.450908 16 H 4.334189 3.256986 5.250570 5.957300 5.154193 17 C 2.563239 4.603258 5.359286 4.708873 2.827947 18 H 2.772915 5.450894 5.890174 4.842212 2.655833 19 H 3.125688 5.154213 5.957313 5.250566 3.256968 11 12 13 14 15 11 S 0.000000 12 O 1.445234 0.000000 13 O 1.443767 2.488083 0.000000 14 C 1.787126 2.639278 2.671221 0.000000 15 H 2.448142 2.855347 3.223670 1.105725 0.000000 16 H 2.443377 3.576145 2.820706 1.106395 1.746692 17 C 1.787127 2.639283 2.671217 2.637351 3.628930 18 H 2.448142 2.855353 3.223667 3.628928 4.529734 19 H 2.443376 3.576148 2.820697 3.104456 4.183473 16 17 18 19 16 H 0.000000 17 C 3.104451 0.000000 18 H 4.183468 1.105726 0.000000 19 H 3.190142 1.106395 1.746692 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4727956 0.7162841 0.6392772 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2502912713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000342 0.000000 0.000212 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936822482001E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-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 0.000207131 -0.000003191 0.001052433 2 6 0.000207165 0.000002672 0.001052366 3 6 0.000469627 0.000041501 -0.000143725 4 6 0.000796408 -0.000011494 -0.001533785 5 6 0.000796321 0.000012107 -0.001533527 6 6 0.000469517 -0.000041487 -0.000143359 7 1 0.000038948 0.000003506 -0.000013197 8 1 0.000077187 0.000004381 -0.000227346 9 1 0.000077178 -0.000004283 -0.000227305 10 1 0.000038932 -0.000003504 -0.000013141 11 16 -0.001110856 0.000000023 0.000218034 12 8 -0.003394640 0.000000313 0.000191645 13 8 0.000740232 0.000000401 -0.002474510 14 6 0.000224864 -0.000149385 0.001540064 15 1 0.000027932 0.000039654 0.000198683 16 1 0.000040631 -0.000098903 0.000159033 17 6 0.000224857 0.000148620 0.001539949 18 1 0.000027922 -0.000039736 0.000198635 19 1 0.000040643 0.000098806 0.000159051 ------------------------------------------------------------------- Cartesian Forces: Max 0.003394640 RMS 0.000765907 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 = 0.004372827 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.74479 # 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 0.700560 0.712317 -0.361491 2 6 0 0.700527 -0.712186 -0.361804 3 6 0 1.875958 -1.412869 -0.118178 4 6 0 3.052306 -0.697434 0.157486 5 6 0 3.052341 0.697228 0.157781 6 6 0 1.876028 1.412838 -0.117573 7 1 0 1.882716 -2.501014 -0.114155 8 1 0 3.968931 -1.241703 0.382420 9 1 0 3.968995 1.241355 0.382941 10 1 0 1.882839 2.500981 -0.113085 11 16 0 -1.688726 0.000006 0.140194 12 8 0 -1.630136 -0.000327 1.584217 13 8 0 -2.979915 0.000186 -0.506105 14 6 0 -0.658955 -1.319521 -0.485188 15 1 0 -0.757235 -2.262459 0.084134 16 1 0 -0.901902 -1.602903 -1.526858 17 6 0 -0.658895 1.319770 -0.484590 18 1 0 -0.757126 2.262452 0.085165 19 1 0 -0.901836 1.603641 -1.526127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424502 0.000000 3 C 2.440733 1.389946 0.000000 4 C 2.790599 2.408474 1.404148 0.000000 5 C 2.408473 2.790599 2.431571 1.394662 0.000000 6 C 1.389947 2.440733 2.825708 2.431571 1.404148 7 H 3.432806 2.158427 1.088173 2.166709 3.416244 8 H 3.879929 3.393630 2.158803 1.089507 2.156398 9 H 3.393630 3.879929 3.417137 2.156398 1.089507 10 H 2.158427 3.432807 3.913859 3.416244 2.166709 11 S 2.543180 2.543176 3.843169 4.792088 4.792092 12 O 3.118620 3.118610 4.145615 4.944369 4.944381 13 O 3.751525 3.751526 5.072151 6.108577 6.108578 14 C 2.447845 1.494079 2.563045 3.817523 4.272517 15 H 3.342610 2.174231 2.774246 4.119137 4.824732 16 H 3.047328 2.172212 3.120417 4.392340 4.874900 17 C 1.494079 2.447845 3.745271 4.272515 3.817522 18 H 2.174229 3.342604 4.525757 4.824721 4.119132 19 H 2.172213 3.047338 4.335643 4.874909 4.392340 6 7 8 9 10 6 C 0.000000 7 H 3.913859 0.000000 8 H 3.417137 2.486915 0.000000 9 H 2.158803 4.313350 2.483058 0.000000 10 H 1.088173 5.001995 4.313350 2.486915 0.000000 11 S 3.843177 4.367493 5.797379 5.797385 4.367505 12 O 4.145638 4.634440 5.859598 5.859617 4.634476 13 O 5.072152 5.482227 7.114649 7.114651 5.482227 14 C 3.745273 2.827310 4.709154 5.360005 4.603847 15 H 4.525768 2.658114 4.844334 5.890947 5.449702 16 H 4.335628 3.249066 5.244123 5.955063 5.157073 17 C 2.563044 4.603846 5.360002 4.709153 2.827311 18 H 2.774247 5.449689 5.890933 4.844330 2.658123 19 H 3.120410 5.157091 5.955075 5.244120 3.249050 11 12 13 14 15 11 S 0.000000 12 O 1.445211 0.000000 13 O 1.443909 2.488242 0.000000 14 C 1.786808 2.639300 2.670004 0.000000 15 H 2.447359 2.851218 3.226182 1.105857 0.000000 16 H 2.442841 3.574543 2.816020 1.106527 1.746779 17 C 1.786808 2.639305 2.670000 2.639291 3.628428 18 H 2.447360 2.851224 3.226180 3.628426 4.524912 19 H 2.442840 3.574546 2.816012 3.112462 4.190535 16 17 18 19 16 H 0.000000 17 C 3.112457 0.000000 18 H 4.190531 1.105857 0.000000 19 H 3.206544 1.106527 1.746779 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4756006 0.7145358 0.6375709 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1531194868 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000335 0.000000 0.000220 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.940692443496E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.39D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.85D-05 Max=4.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.65D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=7.03D-08 Max=7.94D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.32D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=3.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000201576 -0.000002838 0.001013387 2 6 0.000201606 0.000002339 0.001013328 3 6 0.000447519 0.000040655 -0.000144880 4 6 0.000750345 -0.000011516 -0.001484350 5 6 0.000750271 0.000012112 -0.001484117 6 6 0.000447422 -0.000040635 -0.000144551 7 1 0.000037095 0.000003437 -0.000013391 8 1 0.000071825 0.000004323 -0.000219530 9 1 0.000071817 -0.000004228 -0.000219492 10 1 0.000037081 -0.000003435 -0.000013340 11 16 -0.001054509 0.000000016 0.000216581 12 8 -0.003290910 0.000000290 0.000159284 13 8 0.000760849 0.000000395 -0.002390131 14 6 0.000217749 -0.000145358 0.001504526 15 1 0.000027489 0.000040269 0.000194143 16 1 0.000038771 -0.000096729 0.000156996 17 6 0.000217743 0.000144615 0.001504425 18 1 0.000027479 -0.000040349 0.000194098 19 1 0.000038782 0.000096636 0.000157015 ------------------------------------------------------------------- Cartesian Forces: Max 0.003290910 RMS 0.000741544 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 = 0.004541586 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.98910 # 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 0.701820 0.712228 -0.354526 2 6 0 0.701786 -0.712101 -0.354839 3 6 0 1.878980 -1.412729 -0.119212 4 6 0 3.057497 -0.697441 0.147249 5 6 0 3.057531 0.697238 0.147545 6 6 0 1.879049 1.412698 -0.118605 7 1 0 1.885725 -2.500883 -0.115285 8 1 0 3.975911 -1.241741 0.364669 9 1 0 3.975974 1.241400 0.365193 10 1 0 1.885847 2.500850 -0.114211 11 16 0 -1.691346 0.000006 0.140717 12 8 0 -1.647192 -0.000326 1.585234 13 8 0 -2.976092 0.000188 -0.518603 14 6 0 -0.657395 -1.320496 -0.474740 15 1 0 -0.754990 -2.259953 0.100678 16 1 0 -0.898922 -1.611206 -1.514858 17 6 0 -0.657334 1.320740 -0.474142 18 1 0 -0.754881 2.259939 0.101706 19 1 0 -0.898855 1.611936 -1.514126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424329 0.000000 3 C 2.440599 1.390030 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 H 3.432631 2.158435 1.088182 2.166651 3.416165 8 H 3.880066 3.393833 2.158819 1.089504 2.156433 9 H 3.393833 3.880066 3.417079 2.156433 1.089504 10 H 2.158435 3.432631 3.913588 3.416165 2.166651 11 S 2.545539 2.545536 3.848456 4.799790 4.799794 12 O 3.128619 3.128610 4.163401 4.968688 4.968699 13 O 3.749794 3.749795 5.072235 6.110175 6.110175 14 C 2.448241 1.493952 2.562831 3.817785 4.273074 15 H 3.341163 2.173831 2.775597 4.120518 4.825194 16 H 3.050752 2.171704 3.115118 4.387575 4.872988 17 C 1.493952 2.448241 3.745760 4.273072 3.817784 18 H 2.173829 3.341158 4.524878 4.825184 4.120513 19 H 2.171705 3.050761 4.337136 4.872997 4.387575 6 7 8 9 10 6 C 0.000000 7 H 3.913588 0.000000 8 H 3.417079 2.486900 0.000000 9 H 2.158819 4.313314 2.483141 0.000000 10 H 1.088182 5.001733 4.313314 2.486900 0.000000 11 S 3.848463 4.372119 5.806022 5.806028 4.372130 12 O 4.163421 4.650382 5.886440 5.886457 4.650415 13 O 5.072236 5.482271 7.117085 7.117086 5.482271 14 C 3.745761 2.826655 4.709387 5.360681 4.604426 15 H 4.524888 2.660463 4.846428 5.891643 5.448435 16 H 4.337123 3.241079 5.237664 5.952861 5.160015 17 C 2.562831 4.604425 5.360678 4.709386 2.826656 18 H 2.775598 5.448423 5.891630 4.846425 2.660471 19 H 3.115112 5.160031 5.952872 5.237661 3.241064 11 12 13 14 15 11 S 0.000000 12 O 1.445192 0.000000 13 O 1.444048 2.488394 0.000000 14 C 1.786496 2.639325 2.668799 0.000000 15 H 2.446586 2.847077 3.228784 1.105989 0.000000 16 H 2.442308 3.572872 2.811361 1.106659 1.746868 17 C 1.786497 2.639330 2.668796 2.641236 3.627853 18 H 2.446586 2.847081 3.228782 3.627852 4.519893 19 H 2.442307 3.572874 2.811354 3.120542 4.197597 16 17 18 19 16 H 0.000000 17 C 3.120538 0.000000 18 H 4.197593 1.105989 0.000000 19 H 3.223142 1.106659 1.746868 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4783051 0.7128279 0.6359057 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0579771173 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000329 0.000000 0.000227 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.944440760460E-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 0.000195864 -0.000002479 0.000975616 2 6 0.000195889 0.000002002 0.000975563 3 6 0.000425938 0.000039817 -0.000145303 4 6 0.000706142 -0.000011552 -0.001435945 5 6 0.000706076 0.000012134 -0.001435733 6 6 0.000425852 -0.000039793 -0.000145007 7 1 0.000035278 0.000003369 -0.000013488 8 1 0.000066700 0.000004270 -0.000211925 9 1 0.000066694 -0.000004178 -0.000211890 10 1 0.000035265 -0.000003367 -0.000013443 11 16 -0.001000309 0.000000009 0.000214195 12 8 -0.003187572 0.000000269 0.000127824 13 8 0.000778907 0.000000388 -0.002306655 14 6 0.000210628 -0.000141270 0.001468741 15 1 0.000027008 0.000040854 0.000189516 16 1 0.000037005 -0.000094485 0.000154893 17 6 0.000210624 0.000140548 0.001468655 18 1 0.000026998 -0.000040932 0.000189473 19 1 0.000037015 0.000094396 0.000154913 ------------------------------------------------------------------- Cartesian Forces: Max 0.003187572 RMS 0.000717565 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 = 0.004723135 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.23342 # 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 0.703080 0.712140 -0.347600 2 6 0 0.703047 -0.712015 -0.347913 3 6 0 1.881948 -1.412589 -0.120281 4 6 0 3.062545 -0.697448 0.137021 5 6 0 3.062579 0.697249 0.137318 6 6 0 1.882016 1.412558 -0.119671 7 1 0 1.888679 -2.500753 -0.116457 8 1 0 3.982675 -1.241778 0.346968 9 1 0 3.982737 1.241444 0.347494 10 1 0 1.888800 2.500720 -0.115379 11 16 0 -1.693907 0.000006 0.141250 12 8 0 -1.664252 -0.000325 1.586121 13 8 0 -2.972054 0.000191 -0.531066 14 6 0 -0.655834 -1.321472 -0.464207 15 1 0 -0.752716 -2.257346 0.117389 16 1 0 -0.895997 -1.619603 -1.502678 17 6 0 -0.655773 1.321711 -0.463610 18 1 0 -0.752608 2.257325 0.118414 19 1 0 -0.895929 1.620327 -1.501943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424155 0.000000 3 C 2.440466 1.390117 0.000000 4 C 2.790855 2.408859 1.404080 0.000000 5 C 2.408859 2.790855 2.431392 1.394697 0.000000 6 C 1.390117 2.440466 2.825147 2.431392 1.404080 7 H 3.432455 2.158443 1.088192 2.166592 3.416089 8 H 3.880201 3.394035 2.158832 1.089501 2.156469 9 H 3.394035 3.880202 3.417019 2.156469 1.089501 10 H 2.158443 3.432455 3.913318 3.416089 2.166592 11 S 2.547873 2.547870 3.853642 4.807317 4.807320 12 O 3.138653 3.138645 4.181127 4.992843 4.992852 13 O 3.747952 3.747953 5.072083 6.111418 6.111418 14 C 2.448636 1.493827 2.562600 3.818013 4.273601 15 H 3.339671 2.173430 2.776968 4.121878 4.825610 16 H 3.054223 2.171207 3.109800 4.382811 4.871111 17 C 1.493827 2.448637 3.746238 4.273599 3.818012 18 H 2.173429 3.339667 4.523950 4.825601 4.121874 19 H 2.171208 3.054231 4.338683 4.871119 4.382812 6 7 8 9 10 6 C 0.000000 7 H 3.913318 0.000000 8 H 3.417020 2.486886 0.000000 9 H 2.158832 4.313278 2.483222 0.000000 10 H 1.088192 5.001473 4.313278 2.486886 0.000000 11 S 3.853648 4.376657 5.814459 5.814464 4.376667 12 O 4.181146 4.666287 5.913078 5.913093 4.666316 13 O 5.072083 5.482093 7.119108 7.119108 5.482093 14 C 3.746239 2.825983 4.709578 5.361319 4.604996 15 H 4.523959 2.662874 4.848506 5.892283 5.447108 16 H 4.338671 3.233025 5.231193 5.950696 5.163018 17 C 2.562600 4.604995 5.361317 4.709577 2.825983 18 H 2.776969 5.447097 5.892272 4.848504 2.662881 19 H 3.109794 5.163033 5.950706 5.231191 3.233012 11 12 13 14 15 11 S 0.000000 12 O 1.445176 0.000000 13 O 1.444185 2.488539 0.000000 14 C 1.786191 2.639353 2.667610 0.000000 15 H 2.445823 2.842924 3.231475 1.106120 0.000000 16 H 2.441781 3.571128 2.806738 1.106789 1.746958 17 C 1.786192 2.639357 2.667607 2.643183 3.627204 18 H 2.445823 2.842928 3.231473 3.627203 4.514671 19 H 2.441780 3.571130 2.806731 3.128694 4.204652 16 17 18 19 16 H 0.000000 17 C 3.128690 0.000000 18 H 4.204648 1.106120 0.000000 19 H 3.239930 1.106789 1.746958 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4809123 0.7111603 0.6342810 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9648822681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000322 0.000000 0.000235 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.948069368000E-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 0.000190065 -0.000002076 0.000939007 2 6 0.000190088 0.000001618 0.000938958 3 6 0.000404853 0.000038984 -0.000145139 4 6 0.000663756 -0.000011546 -0.001388483 5 6 0.000663698 0.000012113 -0.001388291 6 6 0.000404780 -0.000038956 -0.000144876 7 1 0.000033502 0.000003302 -0.000013508 8 1 0.000061805 0.000004222 -0.000204514 9 1 0.000061799 -0.000004133 -0.000204483 10 1 0.000033491 -0.000003299 -0.000013466 11 16 -0.000948150 0.000000007 0.000211120 12 8 -0.003084870 0.000000247 0.000097407 13 8 0.000794497 0.000000379 -0.002224197 14 6 0.000203525 -0.000137120 0.001432745 15 1 0.000026494 0.000041406 0.000184808 16 1 0.000035326 -0.000092178 0.000152725 17 6 0.000203520 0.000136422 0.001432672 18 1 0.000026485 -0.000041483 0.000184767 19 1 0.000035337 0.000092091 0.000152746 ------------------------------------------------------------------- Cartesian Forces: Max 0.003084870 RMS 0.000693979 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 = 0.004916602 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.47773 # 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 0.704341 0.712051 -0.340711 2 6 0 0.704308 -0.711930 -0.341024 3 6 0 1.884860 -1.412450 -0.121381 4 6 0 3.067452 -0.697456 0.126801 5 6 0 3.067486 0.697262 0.127100 6 6 0 1.884928 1.412419 -0.120770 7 1 0 1.891576 -2.500624 -0.117667 8 1 0 3.989227 -1.241814 0.329313 9 1 0 3.989289 1.241488 0.329842 10 1 0 1.891696 2.500591 -0.116586 11 16 0 -1.696408 0.000006 0.141791 12 8 0 -1.681311 -0.000323 1.586875 13 8 0 -2.967803 0.000193 -0.543491 14 6 0 -0.654273 -1.322449 -0.453591 15 1 0 -0.750415 -2.254636 0.134264 16 1 0 -0.893126 -1.628093 -1.490317 17 6 0 -0.654212 1.322683 -0.452995 18 1 0 -0.750309 2.254607 0.135285 19 1 0 -0.893057 1.628809 -1.489580 --------------------------------------------------------------------- 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 H 3.432281 2.158453 1.088201 2.166532 3.416013 8 H 3.880335 3.394234 2.158843 1.089498 2.156505 9 H 3.394234 3.880335 3.416959 2.156505 1.089498 10 H 2.158453 3.432281 3.913050 3.416013 2.166532 11 S 2.550178 2.550176 3.858727 4.814669 4.814672 12 O 3.148714 3.148707 4.198787 5.016828 5.016836 13 O 3.745998 3.745998 5.071693 6.112307 6.112308 14 C 2.449033 1.493702 2.562354 3.818207 4.274099 15 H 3.338135 2.173030 2.778364 4.123224 4.825984 16 H 3.057739 2.170719 3.104464 4.378051 4.869267 17 C 1.493702 2.449033 3.746706 4.274097 3.818206 18 H 2.173029 3.338131 4.522974 4.825976 4.123220 19 H 2.170720 3.057747 4.340282 4.869274 4.378052 6 7 8 9 10 6 C 0.000000 7 H 3.913050 0.000000 8 H 3.416959 2.486873 0.000000 9 H 2.158843 4.313243 2.483302 0.000000 10 H 1.088201 5.001215 4.313243 2.486873 0.000000 11 S 3.858732 4.381107 5.822691 5.822696 4.381115 12 O 4.198804 4.682146 5.939509 5.939523 4.682171 13 O 5.071693 5.481694 7.120719 7.120719 5.481693 14 C 3.746707 2.825294 4.709728 5.361921 4.605558 15 H 4.522982 2.665351 4.850574 5.892871 5.445719 16 H 4.340272 3.224909 5.224714 5.948567 5.166082 17 C 2.562354 4.605557 5.361920 4.709727 2.825294 18 H 2.778365 5.445710 5.892861 4.850571 2.665358 19 H 3.104459 5.166096 5.948576 5.224712 3.224898 11 12 13 14 15 11 S 0.000000 12 O 1.445163 0.000000 13 O 1.444318 2.488679 0.000000 14 C 1.785893 2.639380 2.666436 0.000000 15 H 2.445070 2.838762 3.234256 1.106251 0.000000 16 H 2.441259 3.569311 2.802156 1.106919 1.747050 17 C 1.785893 2.639384 2.666434 2.645131 3.626477 18 H 2.445071 2.838766 3.234254 3.626475 4.509243 19 H 2.441258 3.569313 2.802150 3.136912 4.211694 16 17 18 19 16 H 0.000000 17 C 3.136908 0.000000 18 H 4.211691 1.106251 0.000000 19 H 3.256903 1.106919 1.747050 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4834250 0.7095328 0.6326967 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8738466512 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000316 0.000000 0.000243 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.951580204639E-01 A.U. after 12 cycles NFock= 11 Conv=0.97D-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 0.000184189 -0.000001663 0.000903454 2 6 0.000184208 0.000001225 0.000903412 3 6 0.000384340 0.000038159 -0.000144479 4 6 0.000623099 -0.000011547 -0.001341926 5 6 0.000623049 0.000012097 -0.001341754 6 6 0.000384275 -0.000038129 -0.000144244 7 1 0.000031769 0.000003236 -0.000013461 8 1 0.000057129 0.000004177 -0.000197277 9 1 0.000057124 -0.000004091 -0.000197249 10 1 0.000031760 -0.000003232 -0.000013425 11 16 -0.000897977 0.000000000 0.000207469 12 8 -0.002982997 0.000000229 0.000068111 13 8 0.000807774 0.000000371 -0.002142807 14 6 0.000196450 -0.000132894 0.001396600 15 1 0.000025954 0.000041926 0.000180025 16 1 0.000033726 -0.000089809 0.000150501 17 6 0.000196448 0.000132219 0.001396538 18 1 0.000025946 -0.000042001 0.000179988 19 1 0.000033734 0.000089726 0.000150523 ------------------------------------------------------------------- Cartesian Forces: Max 0.002982997 RMS 0.000670791 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 = 0.005124756 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.72205 # 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 0.705600 0.711962 -0.333857 2 6 0 0.705567 -0.711844 -0.334171 3 6 0 1.887716 -1.412312 -0.122512 4 6 0 3.072218 -0.697466 0.116590 5 6 0 3.072251 0.697275 0.116890 6 6 0 1.887783 1.412282 -0.121899 7 1 0 1.894414 -2.500495 -0.118912 8 1 0 3.995569 -1.241849 0.311703 9 1 0 3.995630 1.241531 0.312234 10 1 0 1.894533 2.500463 -0.117827 11 16 0 -1.698850 0.000006 0.142339 12 8 0 -1.698366 -0.000322 1.587494 13 8 0 -2.963338 0.000195 -0.555875 14 6 0 -0.652713 -1.323425 -0.442895 15 1 0 -0.748090 -2.251819 0.151299 16 1 0 -0.890308 -1.636672 -1.477775 17 6 0 -0.652653 1.323653 -0.442298 18 1 0 -0.747984 2.251783 0.152316 19 1 0 -0.890238 1.637381 -1.477035 --------------------------------------------------------------------- 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 H 3.432108 2.158464 1.088210 2.166472 3.415939 8 H 3.880467 3.394433 2.158853 1.089495 2.156542 9 H 3.394433 3.880467 3.416897 2.156542 1.089495 10 H 2.158464 3.432108 3.912784 3.415939 2.166472 11 S 2.552454 2.552452 3.863708 4.821848 4.821850 12 O 3.158795 3.158789 4.216374 5.040638 5.040645 13 O 3.743930 3.743930 5.071065 6.112845 6.112845 14 C 2.449429 1.493578 2.562094 3.818371 4.274570 15 H 3.336554 2.172630 2.779787 4.124557 4.826319 16 H 3.061299 2.170243 3.099112 4.373296 4.867458 17 C 1.493578 2.449429 3.747164 4.274569 3.818370 18 H 2.172630 3.336550 4.521950 4.826312 4.124554 19 H 2.170243 3.061306 4.341934 4.867464 4.373296 6 7 8 9 10 6 C 0.000000 7 H 3.912784 0.000000 8 H 3.416897 2.486860 0.000000 9 H 2.158853 4.313207 2.483380 0.000000 10 H 1.088210 5.000959 4.313207 2.486860 0.000000 11 S 3.863713 4.385465 5.830720 5.830724 4.385472 12 O 4.216389 4.697952 5.965729 5.965741 4.697975 13 O 5.071065 5.481071 7.121921 7.121921 5.481071 14 C 3.747165 2.824591 4.709841 5.362490 4.606110 15 H 4.521958 2.667898 4.852636 5.893409 5.444270 16 H 4.341924 3.216734 5.218229 5.946475 5.169205 17 C 2.562093 4.606109 5.362489 4.709840 2.824591 18 H 2.779788 5.444261 5.893400 4.852634 2.667905 19 H 3.099107 5.169217 5.946484 5.218227 3.216723 11 12 13 14 15 11 S 0.000000 12 O 1.445155 0.000000 13 O 1.444449 2.488812 0.000000 14 C 1.785601 2.639406 2.665281 0.000000 15 H 2.444329 2.834593 3.237126 1.106381 0.000000 16 H 2.440743 3.567418 2.797621 1.107047 1.747144 17 C 1.785601 2.639410 2.665278 2.647078 3.625668 18 H 2.444329 2.834596 3.237125 3.625667 4.503602 19 H 2.440742 3.567419 2.797616 3.145192 4.218715 16 17 18 19 16 H 0.000000 17 C 3.145189 0.000000 18 H 4.218712 1.106381 0.000000 19 H 3.274053 1.107047 1.747144 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4858459 0.7079454 0.6311523 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7848810081 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000310 0.000000 0.000250 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.954975212647E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-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 -0.000001297 0.000868886 2 6 0.000178254 0.000000878 0.000868847 3 6 0.000364457 0.000037344 -0.000143394 4 6 0.000584089 -0.000011592 -0.001296231 5 6 0.000584045 0.000012128 -0.001296078 6 6 0.000364403 -0.000037310 -0.000143186 7 1 0.000030084 0.000003170 -0.000013364 8 1 0.000052664 0.000004135 -0.000190207 9 1 0.000052661 -0.000004051 -0.000190183 10 1 0.000030076 -0.000003167 -0.000013332 11 16 -0.000849729 -0.000000002 0.000203381 12 8 -0.002882099 0.000000214 0.000040030 13 8 0.000818813 0.000000362 -0.002062582 14 6 0.000189433 -0.000128629 0.001360338 15 1 0.000025393 0.000042411 0.000175180 16 1 0.000032196 -0.000087380 0.000148221 17 6 0.000189431 0.000127974 0.001360289 18 1 0.000025386 -0.000042483 0.000175142 19 1 0.000032205 0.000087298 0.000148242 ------------------------------------------------------------------- Cartesian Forces: Max 0.002882099 RMS 0.000648005 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 = 0.005346503 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.96636 # 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 0.706857 0.711873 -0.327038 2 6 0 0.706824 -0.711758 -0.327352 3 6 0 1.890514 -1.412176 -0.123671 4 6 0 3.076843 -0.697476 0.106387 5 6 0 3.076877 0.697290 0.106688 6 6 0 1.890581 1.412146 -0.123056 7 1 0 1.897192 -2.500368 -0.120189 8 1 0 4.001703 -1.241884 0.294136 9 1 0 4.001763 1.241572 0.294670 10 1 0 1.897310 2.500337 -0.119101 11 16 0 -1.701232 0.000006 0.142894 12 8 0 -1.715411 -0.000321 1.587974 13 8 0 -2.958661 0.000197 -0.568215 14 6 0 -0.651154 -1.324399 -0.432118 15 1 0 -0.745742 -2.248894 0.168488 16 1 0 -0.887541 -1.645336 -1.465053 17 6 0 -0.651094 1.324622 -0.431522 18 1 0 -0.745636 2.248850 0.169503 19 1 0 -0.887471 1.646038 -1.464311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423632 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 2.431125 1.403959 7 H 3.431935 2.158476 1.088219 2.166411 3.415867 8 H 3.880597 3.394629 2.158861 1.089493 2.156579 9 H 3.394629 3.880597 3.416835 2.156579 1.089493 10 H 2.158476 3.431935 3.912521 3.415867 2.166411 11 S 2.554698 2.554697 3.868586 4.828853 4.828855 12 O 3.168891 3.168886 4.233882 5.064269 5.064276 13 O 3.741747 3.741748 5.070199 6.113031 6.113031 14 C 2.449824 1.493455 2.561820 3.818506 4.275015 15 H 3.334926 2.172232 2.781240 4.125883 4.826617 16 H 3.064901 2.169776 3.093745 4.368548 4.865683 17 C 1.493455 2.449824 3.747614 4.275014 3.818505 18 H 2.172231 3.334923 4.520879 4.826611 4.125880 19 H 2.169777 3.064907 4.343637 4.865689 4.368548 6 7 8 9 10 6 C 0.000000 7 H 3.912521 0.000000 8 H 3.416835 2.486848 0.000000 9 H 2.158861 4.313171 2.483456 0.000000 10 H 1.088219 5.000705 4.313171 2.486848 0.000000 11 S 3.868590 4.389732 5.838547 5.838551 4.389738 12 O 4.233894 4.713699 5.991735 5.991745 4.713719 13 O 5.070198 5.480225 7.122716 7.122716 5.480224 14 C 3.747614 2.823876 4.709919 5.363028 4.606653 15 H 4.520886 2.670519 4.854697 5.893902 5.442759 16 H 4.343628 3.208501 5.211739 5.944422 5.172386 17 C 2.561820 4.606652 5.363026 4.709918 2.823876 18 H 2.781241 5.442751 5.893894 4.854696 2.670525 19 H 3.093742 5.172397 5.944429 5.211737 3.208492 11 12 13 14 15 11 S 0.000000 12 O 1.445149 0.000000 13 O 1.444577 2.488940 0.000000 14 C 1.785315 2.639431 2.664144 0.000000 15 H 2.443598 2.830420 3.240086 1.106511 0.000000 16 H 2.440233 3.565447 2.793140 1.107174 1.747240 17 C 1.785316 2.639434 2.664142 2.649021 3.624775 18 H 2.443598 2.830423 3.240085 3.624774 4.497745 19 H 2.440232 3.565448 2.793136 3.153532 4.225709 16 17 18 19 16 H 0.000000 17 C 3.153529 0.000000 18 H 4.225706 1.106511 0.000000 19 H 3.291374 1.107174 1.747240 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4881772 0.7063978 0.6296476 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6979924202 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000303 0.000000 0.000258 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.958256337641E-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=3.88D-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 0.000172316 -0.000000819 0.000835261 2 6 0.000172331 0.000000418 0.000835226 3 6 0.000345042 0.000036534 -0.000141986 4 6 0.000546763 -0.000011531 -0.001251352 5 6 0.000546725 0.000012050 -0.001251215 6 6 0.000344995 -0.000036499 -0.000141804 7 1 0.000028448 0.000003105 -0.000013227 8 1 0.000048404 0.000004095 -0.000183296 9 1 0.000048401 -0.000004014 -0.000183274 10 1 0.000028442 -0.000003102 -0.000013199 11 16 -0.000803343 -0.000000006 0.000198945 12 8 -0.002782295 0.000000199 0.000013196 13 8 0.000827720 0.000000353 -0.001983572 14 6 0.000182475 -0.000124310 0.001324012 15 1 0.000024815 0.000042859 0.000170274 16 1 0.000030734 -0.000084899 0.000145890 17 6 0.000182474 0.000123677 0.001323970 18 1 0.000024808 -0.000042930 0.000170239 19 1 0.000030742 0.000084820 0.000145912 ------------------------------------------------------------------- Cartesian Forces: Max 0.002782295 RMS 0.000625623 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 = 0.005583489 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.21068 # 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 0.708110 0.711784 -0.320253 2 6 0 0.708078 -0.711673 -0.320567 3 6 0 1.893253 -1.412040 -0.124857 4 6 0 3.081329 -0.697487 0.096193 5 6 0 3.081363 0.697305 0.096495 6 6 0 1.893320 1.412011 -0.124241 7 1 0 1.899909 -2.500243 -0.121496 8 1 0 4.007631 -1.241917 0.276611 9 1 0 4.007690 1.241613 0.277147 10 1 0 1.900027 2.500211 -0.120405 11 16 0 -1.703556 0.000006 0.143455 12 8 0 -1.732444 -0.000320 1.588313 13 8 0 -2.953772 0.000199 -0.580508 14 6 0 -0.649598 -1.325370 -0.421262 15 1 0 -0.743371 -2.245859 0.185829 16 1 0 -0.884825 -1.654082 -1.452150 17 6 0 -0.649537 1.325589 -0.420667 18 1 0 -0.743266 2.245807 0.186841 19 1 0 -0.884753 1.654777 -1.451405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423457 0.000000 3 C 2.439954 1.390489 0.000000 4 C 2.791351 2.409609 1.403914 0.000000 5 C 2.409609 2.791351 2.431036 1.394792 0.000000 6 C 1.390489 2.439954 2.824051 2.431036 1.403914 7 H 3.431764 2.158489 1.088228 2.166350 3.415796 8 H 3.880725 3.394824 2.158867 1.089490 2.156617 9 H 3.394824 3.880725 3.416771 2.156617 1.089490 10 H 2.158489 3.431764 3.912260 3.415796 2.166350 11 S 2.556909 2.556908 3.873358 4.835686 4.835688 12 O 3.178997 3.178992 4.251304 5.087718 5.087724 13 O 3.739448 3.739449 5.069092 6.112867 6.112867 14 C 2.450219 1.493334 2.561535 3.818614 4.275436 15 H 3.333252 2.171834 2.782726 4.127205 4.826881 16 H 3.068543 2.169321 3.088367 4.363808 4.863945 17 C 1.493334 2.450219 3.748053 4.275435 3.818614 18 H 2.171834 3.333249 4.519761 4.826875 4.127203 19 H 2.169321 3.068548 4.345390 4.863950 4.363808 6 7 8 9 10 6 C 0.000000 7 H 3.912260 0.000000 8 H 3.416771 2.486837 0.000000 9 H 2.158867 4.313136 2.483531 0.000000 10 H 1.088228 5.000454 4.313136 2.486837 0.000000 11 S 3.873362 4.393905 5.846174 5.846177 4.393911 12 O 4.251315 4.729381 6.017522 6.017532 4.729399 13 O 5.069092 5.479154 7.123106 7.123106 5.479153 14 C 3.748054 2.823149 4.709965 5.363535 4.607187 15 H 4.519766 2.673217 4.856764 5.894351 5.441186 16 H 4.345383 3.200215 5.205248 5.942408 5.175625 17 C 2.561535 4.607187 5.363534 4.709964 2.823149 18 H 2.782727 5.441179 5.894344 4.856762 2.673222 19 H 3.088363 5.175634 5.942415 5.205247 3.200206 11 12 13 14 15 11 S 0.000000 12 O 1.445147 0.000000 13 O 1.444702 2.489062 0.000000 14 C 1.785037 2.639452 2.663027 0.000000 15 H 2.442879 2.826247 3.243135 1.106640 0.000000 16 H 2.439730 3.563398 2.788718 1.107299 1.747337 17 C 1.785037 2.639455 2.663026 2.650959 3.623793 18 H 2.442880 2.826249 3.243134 3.623792 4.491666 19 H 2.439729 3.563399 2.788714 3.161925 4.232668 16 17 18 19 16 H 0.000000 17 C 3.161922 0.000000 18 H 4.232666 1.106640 0.000000 19 H 3.308858 1.107299 1.747337 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4904210 0.7048900 0.6281822 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6131872845 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000297 0.000000 0.000265 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.961425526967E-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=1.21D-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 0.000166371 -0.000000367 0.000802521 2 6 0.000166385 -0.000000018 0.000802487 3 6 0.000326250 0.000035735 -0.000140275 4 6 0.000510997 -0.000011493 -0.001207287 5 6 0.000510966 0.000011996 -0.001207167 6 6 0.000326210 -0.000035697 -0.000140116 7 1 0.000026862 0.000003042 -0.000013055 8 1 0.000044342 0.000004056 -0.000176534 9 1 0.000044340 -0.000003978 -0.000176516 10 1 0.000026857 -0.000003038 -0.000013031 11 16 -0.000758768 -0.000000008 0.000194233 12 8 -0.002683683 0.000000185 -0.000012348 13 8 0.000834576 0.000000342 -0.001905837 14 6 0.000175591 -0.000119958 0.001287655 15 1 0.000024222 0.000043270 0.000165318 16 1 0.000029335 -0.000082369 0.000143512 17 6 0.000175591 0.000119346 0.001287622 18 1 0.000024215 -0.000043339 0.000165285 19 1 0.000029342 0.000082293 0.000143534 ------------------------------------------------------------------- Cartesian Forces: Max 0.002683683 RMS 0.000603649 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 = 0.005836476 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.45499 # 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 0.709360 0.711696 -0.313500 2 6 0 0.709327 -0.711588 -0.313814 3 6 0 1.895933 -1.411907 -0.126069 4 6 0 3.085676 -0.697498 0.086007 5 6 0 3.085709 0.697321 0.086310 6 6 0 1.895999 1.411877 -0.125452 7 1 0 1.902565 -2.500118 -0.122830 8 1 0 4.013353 -1.241950 0.259128 9 1 0 4.013412 1.241653 0.259666 10 1 0 1.902681 2.500087 -0.121737 11 16 0 -1.705820 0.000006 0.144020 12 8 0 -1.749460 -0.000319 1.588510 13 8 0 -2.948673 0.000202 -0.592752 14 6 0 -0.648043 -1.326338 -0.410330 15 1 0 -0.740979 -2.242710 0.203318 16 1 0 -0.882158 -1.662906 -1.439067 17 6 0 -0.647983 1.326552 -0.409735 18 1 0 -0.740874 2.242650 0.204326 19 1 0 -0.882085 1.663594 -1.438319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423284 0.000000 3 C 2.439831 1.390586 0.000000 4 C 2.791472 2.409791 1.403868 0.000000 5 C 2.409791 2.791472 2.430949 1.394819 0.000000 6 C 1.390586 2.439831 2.823784 2.430949 1.403868 7 H 3.431595 2.158502 1.088237 2.166288 3.415727 8 H 3.880852 3.395016 2.158873 1.089488 2.156655 9 H 3.395016 3.880852 3.416708 2.156655 1.089488 10 H 2.158502 3.431595 3.912002 3.415727 2.166288 11 S 2.559086 2.559085 3.878024 4.842346 4.842348 12 O 3.189106 3.189102 4.268635 5.110979 5.110984 13 O 3.737032 3.737033 5.067746 6.112354 6.112353 14 C 2.450613 1.493214 2.561239 3.818698 4.275834 15 H 3.331530 2.171439 2.784247 4.128526 4.827112 16 H 3.072224 2.168876 3.082978 4.359079 4.862243 17 C 1.493214 2.450613 3.748484 4.275833 3.818697 18 H 2.171438 3.331528 4.518595 4.827107 4.128524 19 H 2.168876 3.072229 4.347193 4.862248 4.359079 6 7 8 9 10 6 C 0.000000 7 H 3.912002 0.000000 8 H 3.416708 2.486827 0.000000 9 H 2.158873 4.313101 2.483603 0.000000 10 H 1.088237 5.000206 4.313101 2.486827 0.000000 11 S 3.878027 4.397985 5.853601 5.853604 4.397990 12 O 4.268645 4.744993 6.043088 6.043096 4.745009 13 O 5.067745 5.477858 7.123093 7.123092 5.477857 14 C 3.748484 2.822413 4.709980 5.364014 4.607713 15 H 4.518600 2.675996 4.858838 5.894760 5.439552 16 H 4.347186 3.191877 5.198759 5.940434 5.178918 17 C 2.561238 4.607712 5.364013 4.709980 2.822413 18 H 2.784248 5.439545 5.894754 4.858837 2.676000 19 H 3.082975 5.178927 5.940440 5.198758 3.191870 11 12 13 14 15 11 S 0.000000 12 O 1.445149 0.000000 13 O 1.444824 2.489179 0.000000 14 C 1.784765 2.639470 2.661932 0.000000 15 H 2.442173 2.822075 3.246273 1.106768 0.000000 16 H 2.439234 3.561268 2.784360 1.107424 1.747435 17 C 1.784765 2.639473 2.661930 2.652890 3.622721 18 H 2.442173 2.822077 3.246272 3.622720 4.485360 19 H 2.439233 3.561269 2.784357 3.170368 4.239586 16 17 18 19 16 H 0.000000 17 C 3.170366 0.000000 18 H 4.239584 1.106768 0.000000 19 H 3.326500 1.107424 1.747435 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4925793 0.7034218 0.6267559 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5304708760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000291 0.000000 0.000272 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.964484729363E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-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 0.000160438 0.000000095 0.000770631 2 6 0.000160450 -0.000000463 0.000770603 3 6 0.000308041 0.000034944 -0.000138311 4 6 0.000476771 -0.000011443 -0.001164020 5 6 0.000476743 0.000011930 -0.001163912 6 6 0.000308008 -0.000034905 -0.000138173 7 1 0.000025327 0.000002978 -0.000012855 8 1 0.000040471 0.000004018 -0.000169918 9 1 0.000040469 -0.000003943 -0.000169902 10 1 0.000025322 -0.000002975 -0.000012834 11 16 -0.000715957 -0.000000012 0.000189305 12 8 -0.002586346 0.000000174 -0.000036577 13 8 0.000839459 0.000000332 -0.001829426 14 6 0.000168787 -0.000115582 0.001251304 15 1 0.000023618 0.000043642 0.000160318 16 1 0.000027996 -0.000079795 0.000141089 17 6 0.000168787 0.000114990 0.001251279 18 1 0.000023612 -0.000043709 0.000160286 19 1 0.000028002 0.000079721 0.000141112 ------------------------------------------------------------------- Cartesian Forces: Max 0.002586346 RMS 0.000582082 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 = 0.006106404 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.69931 # 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 0.710604 0.711608 -0.306780 2 6 0 0.710571 -0.711503 -0.307094 3 6 0 1.898552 -1.411775 -0.127307 4 6 0 3.089884 -0.697511 0.075830 5 6 0 3.089917 0.697337 0.076134 6 6 0 1.898618 1.411746 -0.126688 7 1 0 1.905157 -2.499996 -0.124191 8 1 0 4.018873 -1.241982 0.241687 9 1 0 4.018932 1.241693 0.242226 10 1 0 1.905273 2.499965 -0.123096 11 16 0 -1.708026 0.000006 0.144590 12 8 0 -1.766455 -0.000318 1.588562 13 8 0 -2.943363 0.000204 -0.604943 14 6 0 -0.646492 -1.327301 -0.399321 15 1 0 -0.738567 -2.239445 0.220949 16 1 0 -0.879539 -1.671805 -1.425803 17 6 0 -0.646432 1.327509 -0.398726 18 1 0 -0.738463 2.239378 0.221955 19 1 0 -0.879466 1.672486 -1.425052 --------------------------------------------------------------------- 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 H 3.431427 2.158517 1.088245 2.166227 3.415659 8 H 3.880976 3.395207 2.158876 1.089485 2.156693 9 H 3.395207 3.880976 3.416643 2.156693 1.089485 10 H 2.158517 3.431427 3.911748 3.415659 2.166227 11 S 2.561226 2.561225 3.882584 4.848834 4.848836 12 O 3.199215 3.199212 4.285872 5.134050 5.134054 13 O 3.734497 3.734498 5.066158 6.111491 6.111491 14 C 2.451005 1.493096 2.560933 3.818758 4.276210 15 H 3.329761 2.171045 2.785806 4.129849 4.827313 16 H 3.075943 2.168442 3.077580 4.354362 4.860579 17 C 1.493096 2.451005 3.748905 4.276209 3.818757 18 H 2.171045 3.329758 4.517383 4.827308 4.129848 19 H 2.168442 3.075947 4.349045 4.860583 4.354363 6 7 8 9 10 6 C 0.000000 7 H 3.911748 0.000000 8 H 3.416643 2.486818 0.000000 9 H 2.158876 4.313066 2.483674 0.000000 10 H 1.088245 4.999961 4.313066 2.486818 0.000000 11 S 3.882586 4.401970 5.860830 5.860832 4.401974 12 O 4.285880 4.760530 6.068429 6.068436 4.760544 13 O 5.066158 5.476337 7.122677 7.122677 5.476336 14 C 3.748905 2.821670 4.709968 5.364465 4.608229 15 H 4.517387 2.678859 4.860926 5.895130 5.437854 16 H 4.349039 3.183493 5.192274 5.938502 5.182267 17 C 2.560933 4.608228 5.364465 4.709968 2.821670 18 H 2.785807 5.437849 5.895125 4.860924 2.678863 19 H 3.077577 5.182274 5.938507 5.192273 3.183486 11 12 13 14 15 11 S 0.000000 12 O 1.445154 0.000000 13 O 1.444942 2.489291 0.000000 14 C 1.784499 2.639485 2.660858 0.000000 15 H 2.441480 2.817909 3.249500 1.106896 0.000000 16 H 2.438745 3.559057 2.780071 1.107546 1.747535 17 C 1.784499 2.639487 2.660857 2.654811 3.621553 18 H 2.441480 2.817911 3.249499 3.621553 4.478823 19 H 2.438744 3.559057 2.780068 3.178856 4.246454 16 17 18 19 16 H 0.000000 17 C 3.178854 0.000000 18 H 4.246453 1.106896 0.000000 19 H 3.344291 1.107546 1.747535 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4946540 0.7019930 0.6253686 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4498476229 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000284 0.000000 0.000280 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967435892113E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-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 0.000154529 0.000000562 0.000739567 2 6 0.000154540 -0.000000914 0.000739545 3 6 0.000290425 0.000034163 -0.000136125 4 6 0.000444038 -0.000011386 -0.001121539 5 6 0.000444015 0.000011857 -0.001121445 6 6 0.000290397 -0.000034124 -0.000136005 7 1 0.000023843 0.000002916 -0.000012631 8 1 0.000036786 0.000003982 -0.000163444 9 1 0.000036785 -0.000003910 -0.000163430 10 1 0.000023839 -0.000002912 -0.000012612 11 16 -0.000674869 -0.000000013 0.000184205 12 8 -0.002490352 0.000000164 -0.000059480 13 8 0.000842447 0.000000322 -0.001754376 14 6 0.000162071 -0.000111193 0.001214994 15 1 0.000023003 0.000043974 0.000155280 16 1 0.000026714 -0.000077181 0.000138625 17 6 0.000162072 0.000110622 0.001214976 18 1 0.000022998 -0.000044040 0.000155250 19 1 0.000026720 0.000077110 0.000138647 ------------------------------------------------------------------- Cartesian Forces: Max 0.002490352 RMS 0.000560923 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 = 0.006394707 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 12.94362 # 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 0.711842 0.711521 -0.300091 2 6 0 0.711810 -0.711419 -0.300406 3 6 0 1.901109 -1.411645 -0.128568 4 6 0 3.093953 -0.697523 0.065662 5 6 0 3.093986 0.697354 0.065967 6 6 0 1.901175 1.411616 -0.127949 7 1 0 1.907685 -2.499874 -0.125577 8 1 0 4.024191 -1.242012 0.224287 9 1 0 4.024249 1.241731 0.224828 10 1 0 1.907801 2.499844 -0.124480 11 16 0 -1.710172 0.000006 0.145163 12 8 0 -1.783428 -0.000317 1.588467 13 8 0 -2.937843 0.000206 -0.617078 14 6 0 -0.644944 -1.328258 -0.388238 15 1 0 -0.736136 -2.236062 0.238719 16 1 0 -0.876969 -1.680775 -1.412358 17 6 0 -0.644883 1.328461 -0.387643 18 1 0 -0.736032 2.235987 0.239722 19 1 0 -0.876895 1.681449 -1.411604 --------------------------------------------------------------------- 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 H 3.431262 2.158531 1.088254 2.166165 3.415592 8 H 3.881098 3.395394 2.158879 1.089483 2.156732 9 H 3.395394 3.881098 3.416579 2.156732 1.089483 10 H 2.158531 3.431262 3.911497 3.415592 2.166165 11 S 2.563329 2.563328 3.887035 4.855150 4.855152 12 O 3.209320 3.209317 4.303007 5.156925 5.156929 13 O 3.731843 3.731843 5.064329 6.110280 6.110280 14 C 2.451395 1.492979 2.560619 3.818796 4.276565 15 H 3.327943 2.170654 2.787405 4.131178 4.827485 16 H 3.079698 2.168019 3.072176 4.349661 4.858953 17 C 1.492979 2.451395 3.749317 4.276564 3.818796 18 H 2.170653 3.327941 4.516124 4.827481 4.131177 19 H 2.168019 3.079701 4.350944 4.858957 4.349661 6 7 8 9 10 6 C 0.000000 7 H 3.911497 0.000000 8 H 3.416579 2.486809 0.000000 9 H 2.158879 4.313031 2.483743 0.000000 10 H 1.088254 4.999719 4.313031 2.486809 0.000000 11 S 3.887037 4.405859 5.867861 5.867863 4.405863 12 O 4.303014 4.775987 6.093540 6.093546 4.775998 13 O 5.064328 5.474589 7.121862 7.121862 5.474588 14 C 3.749318 2.820920 4.709931 5.364891 4.608736 15 H 4.516128 2.681809 4.863029 5.895465 5.436095 16 H 4.350939 3.175063 5.185797 5.936612 5.185668 17 C 2.560619 4.608735 5.364891 4.709930 2.820920 18 H 2.787406 5.436090 5.895460 4.863029 2.681812 19 H 3.072174 5.185675 5.936616 5.185796 3.175058 11 12 13 14 15 11 S 0.000000 12 O 1.445161 0.000000 13 O 1.445057 2.489399 0.000000 14 C 1.784241 2.639495 2.659807 0.000000 15 H 2.440799 2.813752 3.252814 1.107022 0.000000 16 H 2.438263 3.556763 2.775855 1.107667 1.747636 17 C 1.784241 2.639497 2.659806 2.656720 3.620288 18 H 2.440799 2.813753 3.252814 3.620287 4.472050 19 H 2.438263 3.556763 2.775853 3.187384 4.253267 16 17 18 19 16 H 0.000000 17 C 3.187383 0.000000 18 H 4.253265 1.107022 0.000000 19 H 3.362225 1.107667 1.747636 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4966469 0.7006036 0.6240199 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3713213617 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000278 0.000000 0.000287 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.970280959677E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-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 0.000001036 0.000709309 2 6 0.000148667 -0.000001372 0.000709289 3 6 0.000273391 0.000033393 -0.000133744 4 6 0.000412765 -0.000011316 -0.001079840 5 6 0.000412745 0.000011773 -0.001079758 6 6 0.000273368 -0.000033353 -0.000133642 7 1 0.000022411 0.000002854 -0.000012387 8 1 0.000033282 0.000003947 -0.000157109 9 1 0.000033281 -0.000003878 -0.000157097 10 1 0.000022408 -0.000002850 -0.000012371 11 16 -0.000635462 -0.000000015 0.000178971 12 8 -0.002395760 0.000000153 -0.000081050 13 8 0.000843608 0.000000311 -0.001680723 14 6 0.000155451 -0.000106800 0.001178754 15 1 0.000022381 0.000044266 0.000150210 16 1 0.000025486 -0.000074532 0.000136121 17 6 0.000155451 0.000106248 0.001178741 18 1 0.000022376 -0.000044329 0.000150181 19 1 0.000025492 0.000074464 0.000136144 ------------------------------------------------------------------- Cartesian Forces: Max 0.002395760 RMS 0.000540171 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 = 0.006702465 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 13.18794 # 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 0.713073 0.711434 -0.293434 2 6 0 0.713041 -0.711335 -0.293749 3 6 0 1.903604 -1.411516 -0.129854 4 6 0 3.097884 -0.697537 0.055504 5 6 0 3.097917 0.697372 0.055810 6 6 0 1.903669 1.411488 -0.129233 7 1 0 1.910149 -2.499755 -0.126987 8 1 0 4.029309 -1.242042 0.206929 9 1 0 4.029366 1.241768 0.207471 10 1 0 1.910265 2.499725 -0.125888 11 16 0 -1.712259 0.000006 0.145740 12 8 0 -1.800373 -0.000316 1.588224 13 8 0 -2.932114 0.000208 -0.629157 14 6 0 -0.643399 -1.329208 -0.377081 15 1 0 -0.733687 -2.232560 0.256623 16 1 0 -0.874445 -1.689813 -1.398733 17 6 0 -0.643339 1.329406 -0.376487 18 1 0 -0.733584 2.232477 0.257624 19 1 0 -0.874371 1.690480 -1.397976 --------------------------------------------------------------------- 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 1.403720 0.000000 5 C 2.410321 2.791824 2.430692 1.394909 0.000000 6 C 1.390883 2.439476 2.823004 2.430692 1.403720 7 H 3.431098 2.158547 1.088262 2.166104 3.415527 8 H 3.881218 3.395580 2.158880 1.089480 2.156770 9 H 3.395580 3.881218 3.416514 2.156770 1.089480 10 H 2.158547 3.431098 3.911249 3.415527 2.166104 11 S 2.565393 2.565392 3.891377 4.861295 4.861296 12 O 3.219415 3.219413 4.320038 5.179601 5.179604 13 O 3.729067 3.729067 5.062256 6.108722 6.108722 14 C 2.451782 1.492863 2.560298 3.818814 4.276899 15 H 3.326075 2.170266 2.789047 4.132515 4.827630 16 H 3.083487 2.167607 3.066768 4.344976 4.857366 17 C 1.492863 2.451782 3.749720 4.276899 3.818814 18 H 2.170265 3.326073 4.514818 4.827626 4.132513 19 H 2.167607 3.083490 4.352891 4.857369 4.344977 6 7 8 9 10 6 C 0.000000 7 H 3.911249 0.000000 8 H 3.416514 2.486800 0.000000 9 H 2.158880 4.312997 2.483811 0.000000 10 H 1.088262 4.999480 4.312997 2.486801 0.000000 11 S 3.891379 4.409652 5.874694 5.874696 4.409655 12 O 4.320044 4.791359 6.118419 6.118424 4.791369 13 O 5.062256 5.472614 7.120648 7.120648 5.472613 14 C 3.749721 2.820166 4.709869 5.365292 4.609233 15 H 4.514822 2.684850 4.865153 5.895765 5.434272 16 H 4.352886 3.166593 5.179329 5.934765 5.189121 17 C 2.560297 4.609233 5.365292 4.709869 2.820166 18 H 2.789047 5.434268 5.895761 4.865153 2.684853 19 H 3.066766 5.189127 5.934769 5.179328 3.166588 11 12 13 14 15 11 S 0.000000 12 O 1.445172 0.000000 13 O 1.445168 2.489501 0.000000 14 C 1.783989 2.639501 2.658779 0.000000 15 H 2.440133 2.809607 3.256216 1.107148 0.000000 16 H 2.437790 3.554385 2.771718 1.107786 1.747739 17 C 1.783989 2.639503 2.658778 2.658615 3.618921 18 H 2.440133 2.809608 3.256215 3.618920 4.465036 19 H 2.437790 3.554386 2.771715 3.195949 4.260015 16 17 18 19 16 H 0.000000 17 C 3.195948 0.000000 18 H 4.260014 1.107148 0.000000 19 H 3.380293 1.107786 1.747739 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4985597 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 342.2948958496 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000272 0.000000 0.000294 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973021871040E-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 0.000142847 0.000001534 0.000679834 2 6 0.000142855 -0.000001854 0.000679818 3 6 0.000256918 0.000032630 -0.000131194 4 6 0.000382926 -0.000011212 -0.001038919 5 6 0.000382909 0.000011652 -0.001038846 6 6 0.000256898 -0.000032589 -0.000131106 7 1 0.000021028 0.000002795 -0.000012125 8 1 0.000029957 0.000003911 -0.000150909 9 1 0.000029957 -0.000003844 -0.000150899 10 1 0.000021025 -0.000002791 -0.000012110 11 16 -0.000597731 -0.000000016 0.000173623 12 8 -0.002302616 0.000000145 -0.000101280 13 8 0.000843027 0.000000300 -0.001608483 14 6 0.000148932 -0.000102415 0.001142612 15 1 0.000021752 0.000044514 0.000145113 16 1 0.000024314 -0.000071852 0.000133579 17 6 0.000148934 0.000101882 0.001142605 18 1 0.000021747 -0.000044576 0.000145085 19 1 0.000024319 0.000071785 0.000133602 ------------------------------------------------------------------- Cartesian Forces: Max 0.002302616 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 = 0.007030983 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 13.43225 # 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 0.714296 0.711348 -0.286808 2 6 0 0.714264 -0.711253 -0.287123 3 6 0 1.906036 -1.411390 -0.131162 4 6 0 3.101677 -0.697551 0.045356 5 6 0 3.101709 0.697390 0.045662 6 6 0 1.906101 1.411362 -0.130541 7 1 0 1.912548 -2.499637 -0.128419 8 1 0 4.034227 -1.242071 0.189612 9 1 0 4.034285 1.241805 0.190156 10 1 0 1.912663 2.499608 -0.127318 11 16 0 -1.714288 0.000006 0.146320 12 8 0 -1.817288 -0.000315 1.587831 13 8 0 -2.926176 0.000211 -0.641175 14 6 0 -0.641859 -1.330150 -0.365853 15 1 0 -0.731220 -2.228934 0.274658 16 1 0 -0.871969 -1.698914 -1.384927 17 6 0 -0.641798 1.330343 -0.365258 18 1 0 -0.731118 2.228844 0.275656 19 1 0 -0.871894 1.699574 -1.384166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422601 0.000000 3 C 2.439362 1.390984 0.000000 4 C 2.791938 2.410492 1.403668 0.000000 5 C 2.410492 2.791938 2.430608 1.394941 0.000000 6 C 1.390984 2.439362 2.822752 2.430608 1.403668 7 H 3.430936 2.158562 1.088271 2.166043 3.415464 8 H 3.881335 3.395762 2.158880 1.089478 2.156808 9 H 3.395762 3.881336 3.416450 2.156808 1.089478 10 H 2.158562 3.430936 3.911005 3.415464 2.166043 11 S 2.567417 2.567416 3.895610 4.867268 4.867269 12 O 3.229498 3.229495 4.336958 5.202075 5.202077 13 O 3.726169 3.726169 5.059941 6.106817 6.106816 14 C 2.452167 1.492750 2.559970 3.818814 4.277215 15 H 3.324158 2.169880 2.790733 4.133862 4.827749 16 H 3.087308 2.167207 3.061357 4.340311 4.855819 17 C 1.492750 2.452167 3.750114 4.277215 3.818813 18 H 2.169880 3.324156 4.513466 4.827747 4.133861 19 H 2.167207 3.087311 4.354883 4.855822 4.340311 6 7 8 9 10 6 C 0.000000 7 H 3.911005 0.000000 8 H 3.416450 2.486793 0.000000 9 H 2.158880 4.312963 2.483876 0.000000 10 H 1.088271 4.999245 4.312963 2.486793 0.000000 11 S 3.895611 4.413347 5.881331 5.881332 4.413350 12 O 4.336964 4.806641 6.143061 6.143066 4.806650 13 O 5.059940 5.470412 7.119037 7.119036 5.470411 14 C 3.750115 2.819409 4.709786 5.365670 4.609721 15 H 4.513469 2.687985 4.867301 5.896033 5.432386 16 H 4.354879 3.158085 5.172875 5.932962 5.192624 17 C 2.559970 4.609721 5.365670 4.709785 2.819409 18 H 2.790733 5.432382 5.896030 4.867301 2.687987 19 H 3.061355 5.192629 5.932966 5.172875 3.158081 11 12 13 14 15 11 S 0.000000 12 O 1.445186 0.000000 13 O 1.445276 2.489599 0.000000 14 C 1.783743 2.639503 2.657775 0.000000 15 H 2.439481 2.805479 3.259703 1.107272 0.000000 16 H 2.437324 3.551923 2.767663 1.107903 1.747842 17 C 1.783744 2.639504 2.657774 2.660493 3.617450 18 H 2.439481 2.805480 3.259703 3.617449 4.457778 19 H 2.437324 3.551924 2.767661 3.204545 4.266692 16 17 18 19 16 H 0.000000 17 C 3.204544 0.000000 18 H 4.266691 1.107272 0.000000 19 H 3.398488 1.107903 1.747842 0.000000 Symmetry turned off 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 0.6979424 0.6214376 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2205734142 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000266 0.000000 0.000301 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.975660557666E-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 0.000137081 0.000002011 0.000651133 2 6 0.000137087 -0.000002317 0.000651117 3 6 0.000241060 0.000031885 -0.000128482 4 6 0.000354453 -0.000011128 -0.000998774 5 6 0.000354439 0.000011553 -0.000998709 6 6 0.000241045 -0.000031843 -0.000128408 7 1 0.000019699 0.000002735 -0.000011849 8 1 0.000026797 0.000003877 -0.000144847 9 1 0.000026796 -0.000003813 -0.000144838 10 1 0.000019696 -0.000002731 -0.000011836 11 16 -0.000561567 -0.000000017 0.000168204 12 8 -0.002210972 0.000000137 -0.000120184 13 8 0.000840732 0.000000290 -0.001537700 14 6 0.000142516 -0.000098044 0.001106591 15 1 0.000021118 0.000044719 0.000139997 16 1 0.000023192 -0.000069144 0.000131002 17 6 0.000142518 0.000097530 0.001106589 18 1 0.000021114 -0.000044779 0.000139971 19 1 0.000023196 0.000069080 0.000131024 ------------------------------------------------------------------- Cartesian Forces: Max 0.002210972 RMS 0.000499885 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 = 0.007382461 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 13.67657 # 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 0.715511 0.711263 -0.280212 2 6 0 0.715479 -0.711171 -0.280528 3 6 0 1.908403 -1.411266 -0.132492 4 6 0 3.105332 -0.697565 0.035218 5 6 0 3.105365 0.697409 0.035525 6 6 0 1.908468 1.411238 -0.131870 7 1 0 1.914880 -2.499522 -0.129873 8 1 0 4.038948 -1.242100 0.172337 9 1 0 4.039005 1.241840 0.172882 10 1 0 1.914995 2.499493 -0.128771 11 16 0 -1.716257 0.000006 0.146902 12 8 0 -1.834169 -0.000314 1.587288 13 8 0 -2.920030 0.000213 -0.653130 14 6 0 -0.640323 -1.331083 -0.354553 15 1 0 -0.728738 -2.225184 0.292818 16 1 0 -0.869538 -1.708075 -1.370940 17 6 0 -0.640262 1.331270 -0.353959 18 1 0 -0.728636 2.225086 0.293813 19 1 0 -0.869463 1.708728 -1.370176 --------------------------------------------------------------------- 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 H 3.430777 2.158578 1.088279 2.165983 3.415403 8 H 3.881451 3.395942 2.158879 1.089476 2.156847 9 H 3.395942 3.881451 3.416385 2.156847 1.089476 10 H 2.158578 3.430777 3.910766 3.415403 2.165983 11 S 2.569399 2.569398 3.899732 4.873069 4.873070 12 O 3.239562 3.239560 4.353765 5.224342 5.224344 13 O 3.723147 3.723147 5.057381 6.104565 6.104565 14 C 2.452548 1.492638 2.559638 3.818796 4.277513 15 H 3.322190 2.169499 2.792466 4.135224 4.827845 16 H 3.091160 2.166817 3.055947 4.335667 4.854313 17 C 1.492638 2.452548 3.750500 4.277512 3.818796 18 H 2.169498 3.322188 4.512068 4.827843 4.135223 19 H 2.166818 3.091162 4.356921 4.854315 4.335668 6 7 8 9 10 6 C 0.000000 7 H 3.910766 0.000000 8 H 3.416385 2.486786 0.000000 9 H 2.158879 4.312929 2.483940 0.000000 10 H 1.088279 4.999015 4.312929 2.486786 0.000000 11 S 3.899733 4.416944 5.887772 5.887773 4.416947 12 O 4.353770 4.821830 6.167464 6.167468 4.821837 13 O 5.057380 5.467982 7.117030 7.117029 5.467981 14 C 3.750500 2.818651 4.709682 5.366026 4.610199 15 H 4.512071 2.691216 4.869476 5.896272 5.430436 16 H 4.356917 3.149543 5.166438 5.931205 5.196175 17 C 2.559637 4.610199 5.366025 4.709682 2.818651 18 H 2.792466 5.430433 5.896269 4.869476 2.691219 19 H 3.055945 5.196180 5.931208 5.166437 3.149540 11 12 13 14 15 11 S 0.000000 12 O 1.445203 0.000000 13 O 1.445380 2.489692 0.000000 14 C 1.783505 2.639500 2.656796 0.000000 15 H 2.438843 2.801370 3.263276 1.107395 0.000000 16 H 2.436867 3.549376 2.763696 1.108019 1.747947 17 C 1.783505 2.639501 2.656795 2.662354 3.615870 18 H 2.438843 2.801372 3.263276 3.615870 4.450270 19 H 2.436867 3.549377 2.763694 3.213168 4.273291 16 17 18 19 16 H 0.000000 17 C 3.213167 0.000000 18 H 4.273290 1.107395 0.000000 19 H 3.416803 1.108019 1.747947 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5021524 0.6966703 0.6202037 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1483569521 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000259 0.000000 0.000308 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.978198940564E-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 0.000131384 0.000002487 0.000623188 2 6 0.000131388 -0.000002779 0.000623172 3 6 0.000225784 0.000031153 -0.000125629 4 6 0.000327327 -0.000011040 -0.000959402 5 6 0.000327316 0.000011448 -0.000959348 6 6 0.000225771 -0.000031111 -0.000125567 7 1 0.000018420 0.000002677 -0.000011560 8 1 0.000023800 0.000003844 -0.000138918 9 1 0.000023800 -0.000003782 -0.000138911 10 1 0.000018418 -0.000002672 -0.000011550 11 16 -0.000526970 -0.000000018 0.000162732 12 8 -0.002120860 0.000000130 -0.000137764 13 8 0.000836803 0.000000279 -0.001468385 14 6 0.000136211 -0.000093697 0.001070716 15 1 0.000020480 0.000044879 0.000134866 16 1 0.000022118 -0.000066412 0.000128388 17 6 0.000136212 0.000093202 0.001070720 18 1 0.000020475 -0.000044936 0.000134840 19 1 0.000022122 0.000066350 0.000128411 ------------------------------------------------------------------- Cartesian Forces: Max 0.002120860 RMS 0.000480347 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 = 0.007758259 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 13.92088 # 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 0.716716 0.711180 -0.273647 2 6 0 0.716684 -0.711090 -0.273962 3 6 0 1.910705 -1.411144 -0.133844 4 6 0 3.108850 -0.697579 0.025092 5 6 0 3.108882 0.697428 0.025399 6 6 0 1.910770 1.411117 -0.133221 7 1 0 1.917146 -2.499408 -0.131348 8 1 0 4.043472 -1.242127 0.155104 9 1 0 4.043529 1.241875 0.155650 10 1 0 1.917260 2.499380 -0.130244 11 16 0 -1.718167 0.000006 0.147487 12 8 0 -1.851013 -0.000313 1.586591 13 8 0 -2.913677 0.000215 -0.665020 14 6 0 -0.638792 -1.332006 -0.343185 15 1 0 -0.726240 -2.221308 0.311099 16 1 0 -0.867154 -1.717291 -1.356773 17 6 0 -0.638731 1.332187 -0.342591 18 1 0 -0.726138 2.221201 0.312091 19 1 0 -0.867077 1.717937 -1.356006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422269 0.000000 3 C 2.439141 1.391185 0.000000 4 C 2.792159 2.410825 1.403562 0.000000 5 C 2.410825 2.792159 2.430444 1.395007 0.000000 6 C 1.391185 2.439141 2.822260 2.430444 1.403562 7 H 3.430620 2.158594 1.088287 2.165923 3.415343 8 H 3.881564 3.396118 2.158877 1.089474 2.156885 9 H 3.396118 3.881564 3.416321 2.156885 1.089474 10 H 2.158594 3.430620 3.910530 3.415343 2.165923 11 S 2.571338 2.571337 3.903742 4.878699 4.878699 12 O 3.249606 3.249604 4.370453 5.246399 5.246401 13 O 3.720000 3.720000 5.054577 6.101967 6.101967 14 C 2.452925 1.492529 2.559301 3.818762 4.277793 15 H 3.320171 2.169121 2.794248 4.136601 4.827919 16 H 3.095041 2.166440 3.050538 4.331047 4.852847 17 C 1.492529 2.452925 3.750876 4.277793 3.818762 18 H 2.169120 3.320169 4.510624 4.827917 4.136600 19 H 2.166440 3.095043 4.359002 4.852850 4.331047 6 7 8 9 10 6 C 0.000000 7 H 3.910530 0.000000 8 H 3.416321 2.486780 0.000000 9 H 2.158877 4.312896 2.484002 0.000000 10 H 1.088287 4.998788 4.312896 2.486780 0.000000 11 S 3.903743 4.420443 5.894017 5.894018 4.420445 12 O 4.370457 4.836921 6.191624 6.191627 4.836927 13 O 5.054576 5.465324 7.114629 7.114628 5.465323 14 C 3.750876 2.817893 4.709561 5.366360 4.610668 15 H 4.510626 2.694548 4.871682 5.896482 5.428422 16 H 4.358999 3.140971 5.160019 5.929493 5.199774 17 C 2.559301 4.610667 5.366360 4.709561 2.817893 18 H 2.794249 5.428420 5.896479 4.871682 2.694550 19 H 3.050537 5.199777 5.929496 5.160019 3.140967 11 12 13 14 15 11 S 0.000000 12 O 1.445223 0.000000 13 O 1.445480 2.489781 0.000000 14 C 1.783274 2.639493 2.655841 0.000000 15 H 2.438221 2.797286 3.266933 1.107517 0.000000 16 H 2.436418 3.546743 2.759820 1.108132 1.748052 17 C 1.783274 2.639493 2.655841 2.664193 3.614180 18 H 2.438221 2.797287 3.266933 3.614179 4.442509 19 H 2.436418 3.546744 2.759819 3.221812 4.279804 16 17 18 19 16 H 0.000000 17 C 3.221811 0.000000 18 H 4.279803 1.107517 0.000000 19 H 3.435228 1.108132 1.748052 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5038356 0.6954371 0.6190077 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0782487413 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000253 0.000000 0.000315 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.980638927845E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-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 0.000125765 0.000002967 0.000595984 2 6 0.000125769 -0.000003246 0.000595970 3 6 0.000211082 0.000030435 -0.000122647 4 6 0.000301516 -0.000010940 -0.000920803 5 6 0.000301507 0.000011333 -0.000920755 6 6 0.000211071 -0.000030393 -0.000122596 7 1 0.000017192 0.000002619 -0.000011259 8 1 0.000020962 0.000003811 -0.000133121 9 1 0.000020962 -0.000003752 -0.000133115 10 1 0.000017190 -0.000002615 -0.000011251 11 16 -0.000493901 -0.000000019 0.000157219 12 8 -0.002032312 0.000000124 -0.000154031 13 8 0.000831302 0.000000268 -0.001400550 14 6 0.000130016 -0.000089383 0.001035009 15 1 0.000019838 0.000044992 0.000129724 16 1 0.000021093 -0.000063661 0.000125742 17 6 0.000130018 0.000088906 0.001035016 18 1 0.000019835 -0.000045048 0.000129700 19 1 0.000021097 0.000063601 0.000125764 ------------------------------------------------------------------- Cartesian Forces: Max 0.002032312 RMS 0.000461207 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 = 0.008160358 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 14.16520 # 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 0.717911 0.711097 -0.267112 2 6 0 0.717878 -0.711010 -0.267427 3 6 0 1.912942 -1.411024 -0.135216 4 6 0 3.112231 -0.697594 0.014976 5 6 0 3.112263 0.697447 0.015284 6 6 0 1.913006 1.410997 -0.134593 7 1 0 1.919344 -2.499297 -0.132842 8 1 0 4.047800 -1.242153 0.137913 9 1 0 4.047857 1.241909 0.138460 10 1 0 1.919458 2.499269 -0.131738 11 16 0 -1.720018 0.000006 0.148073 12 8 0 -1.867816 -0.000312 1.585741 13 8 0 -2.907117 0.000217 -0.676843 14 6 0 -0.637266 -1.332916 -0.331749 15 1 0 -0.723728 -2.217303 0.329495 16 1 0 -0.864814 -1.726559 -1.342426 17 6 0 -0.637205 1.333093 -0.331154 18 1 0 -0.723627 2.217188 0.330485 19 1 0 -0.864737 1.727197 -1.341655 --------------------------------------------------------------------- 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 H 3.430466 2.158611 1.088294 2.165863 3.415284 8 H 3.881674 3.396291 2.158874 1.089472 2.156923 9 H 3.396291 3.881674 3.416257 2.156923 1.089472 10 H 2.158611 3.430466 3.910300 3.415284 2.165863 11 S 2.573232 2.573232 3.907641 4.884157 4.884158 12 O 3.259624 3.259623 4.387019 5.268242 5.268244 13 O 3.716727 3.716727 5.051528 6.099025 6.099025 14 C 2.453298 1.492421 2.558962 3.818714 4.278057 15 H 3.318100 2.168747 2.796081 4.137997 4.827973 16 H 3.098949 2.166074 3.045134 4.326453 4.851424 17 C 1.492421 2.453298 3.751242 4.278057 3.818714 18 H 2.168747 3.318099 4.509134 4.827971 4.137996 19 H 2.166074 3.098950 4.361127 4.851426 4.326453 6 7 8 9 10 6 C 0.000000 7 H 3.910300 0.000000 8 H 3.416257 2.486775 0.000000 9 H 2.158874 4.312864 2.484062 0.000000 10 H 1.088294 4.998566 4.312864 2.486775 0.000000 11 S 3.907642 4.423842 5.900067 5.900068 4.423844 12 O 4.387022 4.851910 6.215537 6.215539 4.851915 13 O 5.051527 5.462438 7.111835 7.111834 5.462437 14 C 3.751242 2.817137 4.709423 5.366675 4.611126 15 H 4.509136 2.697982 4.873921 5.896666 5.426345 16 H 4.361124 3.132371 5.153623 5.927829 5.203417 17 C 2.558962 4.611126 5.366675 4.709423 2.817137 18 H 2.796082 5.426342 5.896663 4.873921 2.697984 19 H 3.045133 5.203420 5.927831 5.153623 3.132368 11 12 13 14 15 11 S 0.000000 12 O 1.445245 0.000000 13 O 1.445576 2.489866 0.000000 14 C 1.783049 2.639480 2.654913 0.000000 15 H 2.437614 2.793231 3.270673 1.107637 0.000000 16 H 2.435978 3.544024 2.756041 1.108242 1.748158 17 C 1.783049 2.639481 2.654912 2.666009 3.612375 18 H 2.437615 2.793231 3.270672 3.612375 4.434490 19 H 2.435978 3.544024 2.756040 3.230472 4.286223 16 17 18 19 16 H 0.000000 17 C 3.230471 0.000000 18 H 4.286222 1.107637 0.000000 19 H 3.453756 1.108242 1.748158 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5054456 0.6942426 0.6178494 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0102506930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000247 0.000000 0.000322 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982982411681E-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=1.25D-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= 37 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 0.000120229 0.000003441 0.000569511 2 6 0.000120232 -0.000003706 0.000569499 3 6 0.000196956 0.000029732 -0.000119548 4 6 0.000276979 -0.000010838 -0.000882972 5 6 0.000276972 0.000011216 -0.000882931 6 6 0.000196947 -0.000029690 -0.000119507 7 1 0.000016014 0.000002563 -0.000010950 8 1 0.000018278 0.000003779 -0.000127455 9 1 0.000018278 -0.000003722 -0.000127450 10 1 0.000016012 -0.000002559 -0.000010943 11 16 -0.000462323 -0.000000019 0.000151682 12 8 -0.001945354 0.000000118 -0.000168998 13 8 0.000824284 0.000000256 -0.001334207 14 6 0.000123938 -0.000085111 0.000999489 15 1 0.000019194 0.000045057 0.000124578 16 1 0.000020115 -0.000060894 0.000123063 17 6 0.000123940 0.000084652 0.000999500 18 1 0.000019190 -0.000045111 0.000124554 19 1 0.000020118 0.000060835 0.000123085 ------------------------------------------------------------------- Cartesian Forces: Max 0.001945354 RMS 0.000442463 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 = 0.008587998 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 14.40951 # 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 0.719094 0.711015 -0.260606 2 6 0 0.719062 -0.710932 -0.260921 3 6 0 1.915112 -1.410907 -0.136609 4 6 0 3.115475 -0.697609 0.004873 5 6 0 3.115506 0.697466 0.005181 6 6 0 1.915176 1.410881 -0.135985 7 1 0 1.921473 -2.499188 -0.134356 8 1 0 4.051935 -1.242178 0.120764 9 1 0 4.051991 1.241941 0.121312 10 1 0 1.921587 2.499160 -0.133251 11 16 0 -1.721810 0.000006 0.148660 12 8 0 -1.884577 -0.000311 1.584736 13 8 0 -2.900352 0.000220 -0.688595 14 6 0 -0.635745 -1.333814 -0.320246 15 1 0 -0.721203 -2.213167 0.348003 16 1 0 -0.862518 -1.735873 -1.327899 17 6 0 -0.635685 1.333986 -0.319652 18 1 0 -0.721102 2.213044 0.348991 19 1 0 -0.862440 1.736505 -1.327125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421947 0.000000 3 C 2.438931 1.391386 0.000000 4 C 2.792372 2.411144 1.403453 0.000000 5 C 2.411144 2.792372 2.430285 1.395075 0.000000 6 C 1.391386 2.438931 2.821787 2.430285 1.403453 7 H 3.430314 2.158627 1.088302 2.165804 3.415228 8 H 3.881782 3.396461 2.158871 1.089469 2.156960 9 H 3.396461 3.881782 3.416194 2.156960 1.089469 10 H 2.158627 3.430314 3.910074 3.415228 2.165804 11 S 2.575082 2.575081 3.911426 4.889444 4.889445 12 O 3.269614 3.269612 4.403458 5.289868 5.289869 13 O 3.713327 3.713327 5.048233 6.095739 6.095739 14 C 2.453666 1.492316 2.558620 3.818653 4.278305 15 H 3.315977 2.168378 2.797968 4.139414 4.828007 16 H 3.102882 2.165720 3.039737 4.321886 4.850043 17 C 1.492315 2.453666 3.751600 4.278305 3.818653 18 H 2.168378 3.315976 4.507598 4.828005 4.139413 19 H 2.165720 3.102883 4.363293 4.850045 4.321886 6 7 8 9 10 6 C 0.000000 7 H 3.910074 0.000000 8 H 3.416194 2.486770 0.000000 9 H 2.158871 4.312832 2.484120 0.000000 10 H 1.088302 4.998348 4.312832 2.486770 0.000000 11 S 3.911427 4.427141 5.905923 5.905924 4.427142 12 O 4.403460 4.866793 6.239200 6.239202 4.866798 13 O 5.048232 5.459324 7.108650 7.108650 5.459323 14 C 3.751600 2.816384 4.709271 5.366970 4.611574 15 H 4.507600 2.701521 4.876197 5.896825 5.424203 16 H 4.363291 3.123748 5.147252 5.926213 5.207105 17 C 2.558620 4.611574 5.366970 4.709271 2.816384 18 H 2.797968 5.424201 5.896823 4.876197 2.701523 19 H 3.039736 5.207107 5.926215 5.147252 3.123746 11 12 13 14 15 11 S 0.000000 12 O 1.445270 0.000000 13 O 1.445669 2.489947 0.000000 14 C 1.782831 2.639464 2.654010 0.000000 15 H 2.437024 2.789207 3.274493 1.107755 0.000000 16 H 2.435547 3.541218 2.752362 1.108351 1.748264 17 C 1.782831 2.639464 2.654010 2.667800 3.610453 18 H 2.437024 2.789208 3.274493 3.610452 4.426211 19 H 2.435546 3.541218 2.752361 3.239144 4.292541 16 17 18 19 16 H 0.000000 17 C 3.239144 0.000000 18 H 4.292540 1.107755 0.000000 19 H 3.472379 1.108351 1.748264 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5069843 0.6930868 0.6167287 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9443669626 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000240 0.000000 0.000329 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.985231265984E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-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= 37 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 0.000114786 0.000003902 0.000543763 2 6 0.000114789 -0.000004155 0.000543753 3 6 0.000183393 0.000029045 -0.000116348 4 6 0.000253686 -0.000010727 -0.000845910 5 6 0.000253680 0.000011090 -0.000845874 6 6 0.000183386 -0.000029004 -0.000116315 7 1 0.000014888 0.000002506 -0.000010630 8 1 0.000015744 0.000003747 -0.000121917 9 1 0.000015744 -0.000003693 -0.000121913 10 1 0.000014887 -0.000002502 -0.000010624 11 16 -0.000432205 -0.000000019 0.000146120 12 8 -0.001860023 0.000000114 -0.000182619 13 8 0.000815791 0.000000245 -0.001269381 14 6 0.000118001 -0.000080933 0.000964174 15 1 0.000018546 0.000045072 0.000119443 16 1 0.000019180 -0.000058103 0.000120326 17 6 0.000118004 0.000080492 0.000964186 18 1 0.000018542 -0.000045123 0.000119420 19 1 0.000019183 0.000058046 0.000120347 ------------------------------------------------------------------- Cartesian Forces: Max 0.001860023 RMS 0.000424111 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 = 0.009040608 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 14.65383 # 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 0.720266 0.710935 -0.254128 2 6 0 0.720233 -0.710854 -0.254444 3 6 0 1.917214 -1.410792 -0.138021 4 6 0 3.118582 -0.697624 -0.005219 5 6 0 3.118613 0.697486 -0.004911 6 6 0 1.917278 1.410767 -0.137396 7 1 0 1.923534 -2.499081 -0.135888 8 1 0 4.055876 -1.242203 0.103658 9 1 0 4.055932 1.241973 0.104206 10 1 0 1.923648 2.499054 -0.134782 11 16 0 -1.723543 0.000006 0.149249 12 8 0 -1.901290 -0.000310 1.583575 13 8 0 -2.893381 0.000222 -0.700276 14 6 0 -0.634231 -1.334699 -0.308679 15 1 0 -0.718665 -2.208899 0.366616 16 1 0 -0.860266 -1.745230 -1.313193 17 6 0 -0.634171 1.334865 -0.308085 18 1 0 -0.718565 2.208768 0.367601 19 1 0 -0.860188 1.745855 -1.312415 --------------------------------------------------------------------- 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 H 3.430166 2.158644 1.088309 2.165747 3.415173 8 H 3.881887 3.396627 2.158866 1.089467 2.156997 9 H 3.396627 3.881887 3.416131 2.156997 1.089467 10 H 2.158644 3.430166 3.909853 3.415173 2.165747 11 S 2.576885 2.576884 3.915097 4.894560 4.894560 12 O 3.279570 3.279569 4.419765 5.311274 5.311275 13 O 3.709799 3.709799 5.044692 6.092109 6.092109 14 C 2.454028 1.492212 2.558278 3.818580 4.278538 15 H 3.313801 2.168014 2.799910 4.140855 4.828024 16 H 3.106838 2.165378 3.034349 4.317349 4.848705 17 C 1.492212 2.454028 3.751948 4.278538 3.818580 18 H 2.168014 3.313800 4.506018 4.828022 4.140854 19 H 2.165378 3.106840 4.365499 4.848707 4.317349 6 7 8 9 10 6 C 0.000000 7 H 3.909853 0.000000 8 H 3.416131 2.486766 0.000000 9 H 2.158866 4.312801 2.484176 0.000000 10 H 1.088309 4.998135 4.312801 2.486766 0.000000 11 S 3.915098 4.430340 5.911585 5.911585 4.430341 12 O 4.419768 4.881567 6.262609 6.262611 4.881570 13 O 5.044692 5.455981 7.105076 7.105075 5.455980 14 C 3.751948 2.815636 4.709106 5.367247 4.612011 15 H 4.506019 2.705168 4.878513 5.896962 5.421996 16 H 4.365497 3.115106 5.140909 5.924644 5.210833 17 C 2.558278 4.612011 5.367247 4.709106 2.815636 18 H 2.799910 5.421995 5.896960 4.878513 2.705170 19 H 3.034348 5.210835 5.924646 5.140909 3.115104 11 12 13 14 15 11 S 0.000000 12 O 1.445298 0.000000 13 O 1.445757 2.490024 0.000000 14 C 1.782620 2.639443 2.653134 0.000000 15 H 2.436450 2.785221 3.278393 1.107872 0.000000 16 H 2.435125 3.538325 2.748787 1.108457 1.748371 17 C 1.782620 2.639443 2.653134 2.669563 3.608410 18 H 2.436450 2.785221 3.278393 3.608410 4.417667 19 H 2.435125 3.538325 2.748786 3.247822 4.298750 16 17 18 19 16 H 0.000000 17 C 3.247822 0.000000 18 H 4.298749 1.107872 0.000000 19 H 3.491085 1.108457 1.748371 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5084532 0.6919694 0.6156453 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8805939394 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000234 0.000000 0.000335 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.987387342228E-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=4.03D-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= 37 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 0.000109449 0.000004379 0.000518712 2 6 0.000109451 -0.000004620 0.000518703 3 6 0.000170395 0.000028376 -0.000113045 4 6 0.000231600 -0.000010613 -0.000809603 5 6 0.000231595 0.000010961 -0.000809573 6 6 0.000170390 -0.000028335 -0.000113019 7 1 0.000013809 0.000002453 -0.000010304 8 1 0.000013353 0.000003716 -0.000116508 9 1 0.000013353 -0.000003664 -0.000116505 10 1 0.000013808 -0.000002450 -0.000010299 11 16 -0.000403498 -0.000000019 0.000140584 12 8 -0.001776303 0.000000109 -0.000195038 13 8 0.000805916 0.000000234 -0.001206044 14 6 0.000112153 -0.000076764 0.000929079 15 1 0.000017899 0.000045036 0.000114301 16 1 0.000018289 -0.000055316 0.000117583 17 6 0.000112155 0.000076340 0.000929094 18 1 0.000017896 -0.000045085 0.000114279 19 1 0.000018293 0.000055261 0.000117603 ------------------------------------------------------------------- Cartesian Forces: Max 0.001776303 RMS 0.000406144 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 = 0.009534154 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 14.89814 # 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 0.721425 0.710856 -0.247680 2 6 0 0.721392 -0.710778 -0.247995 3 6 0 1.919249 -1.410680 -0.139451 4 6 0 3.121552 -0.697640 -0.015298 5 6 0 3.121584 0.697505 -0.014989 6 6 0 1.919313 1.410655 -0.138827 7 1 0 1.925526 -2.498977 -0.137438 8 1 0 4.059624 -1.242226 0.086593 9 1 0 4.059681 1.242004 0.087143 10 1 0 1.925640 2.498951 -0.136331 11 16 0 -1.725217 0.000006 0.149838 12 8 0 -1.917954 -0.000309 1.582257 13 8 0 -2.886207 0.000224 -0.711881 14 6 0 -0.632723 -1.335568 -0.297049 15 1 0 -0.716117 -2.204497 0.385330 16 1 0 -0.858056 -1.754624 -1.298309 17 6 0 -0.632663 1.335729 -0.296454 18 1 0 -0.716016 2.204358 0.386312 19 1 0 -0.857978 1.755242 -1.297527 --------------------------------------------------------------------- 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 H 3.430021 2.158660 1.088317 2.165690 3.415120 8 H 3.881990 3.396789 2.158861 1.089466 2.157034 9 H 3.396789 3.881990 3.416069 2.157034 1.089466 10 H 2.158660 3.430021 3.909637 3.415120 2.165690 11 S 2.578639 2.578639 3.918654 4.899505 4.899505 12 O 3.289490 3.289489 4.435938 5.332455 5.332456 13 O 3.706141 3.706142 5.040905 6.088137 6.088137 14 C 2.454385 1.492111 2.557936 3.818497 4.278757 15 H 3.311572 2.167655 2.801908 4.142321 4.828024 16 H 3.110816 2.165048 3.028972 4.312844 4.847410 17 C 1.492111 2.454385 3.752287 4.278757 3.818497 18 H 2.167655 3.311572 4.504392 4.828023 4.142321 19 H 2.165048 3.110817 4.367744 4.847412 4.312844 6 7 8 9 10 6 C 0.000000 7 H 3.909637 0.000000 8 H 3.416069 2.486762 0.000000 9 H 2.158861 4.312770 2.484230 0.000000 10 H 1.088317 4.997928 4.312770 2.486762 0.000000 11 S 3.918654 4.433437 5.917054 5.917054 4.433438 12 O 4.435940 4.896226 6.285762 6.285764 4.896229 13 O 5.040905 5.452409 7.101113 7.101113 5.452409 14 C 3.752287 2.814895 4.708930 5.367507 4.612438 15 H 4.504393 2.708926 4.880872 5.897078 5.419726 16 H 4.367742 3.106448 5.134597 5.923124 5.214601 17 C 2.557936 4.612438 5.367507 4.708930 2.814895 18 H 2.801909 5.419725 5.897077 4.880872 2.708927 19 H 3.028971 5.214603 5.923125 5.134597 3.106446 11 12 13 14 15 11 S 0.000000 12 O 1.445328 0.000000 13 O 1.445842 2.490097 0.000000 14 C 1.782416 2.639418 2.652285 0.000000 15 H 2.435893 2.781275 3.282371 1.107986 0.000000 16 H 2.434712 3.535345 2.745321 1.108560 1.748477 17 C 1.782416 2.639418 2.652284 2.671296 3.606244 18 H 2.435893 2.781276 3.282371 3.606243 4.408855 19 H 2.434712 3.535345 2.745320 3.256501 4.304842 16 17 18 19 16 H 0.000000 17 C 3.256501 0.000000 18 H 4.304842 1.107986 0.000000 19 H 3.509867 1.108560 1.748477 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5098540 0.6908904 0.6145992 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8189352177 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000228 0.000000 0.000342 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.989452459816E-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= 37 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 0.000104216 0.000004843 0.000494350 2 6 0.000104217 -0.000005071 0.000494342 3 6 0.000157950 0.000027724 -0.000109653 4 6 0.000210686 -0.000010497 -0.000774050 5 6 0.000210683 0.000010830 -0.000774025 6 6 0.000157945 -0.000027684 -0.000109633 7 1 0.000012778 0.000002401 -0.000009971 8 1 0.000011100 0.000003685 -0.000111225 9 1 0.000011100 -0.000003636 -0.000111223 10 1 0.000012777 -0.000002397 -0.000009968 11 16 -0.000376167 -0.000000020 0.000135065 12 8 -0.001694226 0.000000105 -0.000206208 13 8 0.000794686 0.000000224 -0.001144213 14 6 0.000106434 -0.000072667 0.000894221 15 1 0.000017251 0.000044950 0.000109168 16 1 0.000017442 -0.000052521 0.000114811 17 6 0.000106436 0.000072259 0.000894236 18 1 0.000017248 -0.000044997 0.000109146 19 1 0.000017445 0.000052468 0.000114831 ------------------------------------------------------------------- Cartesian Forces: Max 0.001694226 RMS 0.000388557 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 = 0.010064664 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 15.14246 # 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 0.722570 0.710779 -0.241258 2 6 0 0.722538 -0.710704 -0.241574 3 6 0 1.921214 -1.410571 -0.140900 4 6 0 3.124387 -0.697655 -0.025364 5 6 0 3.124419 0.697525 -0.025055 6 6 0 1.921278 1.410547 -0.140275 7 1 0 1.927448 -2.498875 -0.139004 8 1 0 4.063182 -1.242249 0.069571 9 1 0 4.063238 1.242034 0.070121 10 1 0 1.927562 2.498850 -0.137896 11 16 0 -1.726831 0.000006 0.150427 12 8 0 -1.934564 -0.000309 1.580781 13 8 0 -2.878829 0.000227 -0.723410 14 6 0 -0.631222 -1.336421 -0.285358 15 1 0 -0.713558 -2.199960 0.404138 16 1 0 -0.855889 -1.764052 -1.283247 17 6 0 -0.631161 1.336576 -0.284762 18 1 0 -0.713457 2.199812 0.405118 19 1 0 -0.855810 1.764662 -1.282461 --------------------------------------------------------------------- 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 H 3.429879 2.158677 1.088324 2.165634 3.415069 8 H 3.882090 3.396948 2.158855 1.089464 2.157070 9 H 3.396948 3.882090 3.416008 2.157070 1.089464 10 H 2.158677 3.429879 3.909427 3.415069 2.165634 11 S 2.580345 2.580345 3.922096 4.904279 4.904279 12 O 3.299369 3.299368 4.451972 5.353408 5.353409 13 O 3.702354 3.702355 5.036872 6.083823 6.083823 14 C 2.454735 1.492013 2.557596 3.818405 4.278963 15 H 3.309290 2.167302 2.803966 4.143816 4.828011 16 H 3.114813 2.164730 3.023609 4.308372 4.846159 17 C 1.492013 2.454735 3.752617 4.278963 3.818405 18 H 2.167302 3.309290 4.502721 4.828010 4.143816 19 H 2.164730 3.114814 4.370027 4.846160 4.308372 6 7 8 9 10 6 C 0.000000 7 H 3.909427 0.000000 8 H 3.416008 2.486759 0.000000 9 H 2.158855 4.312741 2.484283 0.000000 10 H 1.088324 4.997725 4.312741 2.486759 0.000000 11 S 3.922096 4.436433 5.922330 5.922330 4.436433 12 O 4.451974 4.910768 6.308655 6.308657 4.910770 13 O 5.036872 5.448609 7.096765 7.096765 5.448609 14 C 3.752617 2.814163 4.708744 5.367751 4.612853 15 H 4.502722 2.712797 4.883276 5.897175 5.417391 16 H 4.370025 3.097778 5.128319 5.921653 5.218406 17 C 2.557596 4.612853 5.367751 4.708744 2.814163 18 H 2.803966 5.417390 5.897174 4.883276 2.712798 19 H 3.023608 5.218407 5.921654 5.128319 3.097777 11 12 13 14 15 11 S 0.000000 12 O 1.445360 0.000000 13 O 1.445922 2.490167 0.000000 14 C 1.782219 2.639389 2.651463 0.000000 15 H 2.435353 2.777376 3.286425 1.108099 0.000000 16 H 2.434309 3.532278 2.741967 1.108660 1.748583 17 C 1.782219 2.639389 2.651462 2.672997 3.603951 18 H 2.435353 2.777376 3.286425 3.603951 4.399773 19 H 2.434309 3.532279 2.741966 3.265176 4.310810 16 17 18 19 16 H 0.000000 17 C 3.265175 0.000000 18 H 4.310810 1.108099 0.000000 19 H 3.528714 1.108660 1.748583 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5111884 0.6898497 0.6135902 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7593914443 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000222 0.000000 0.000348 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.991428427474E-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= 37 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 0.000005302 0.000470662 2 6 0.000099099 -0.000005519 0.000470655 3 6 0.000146049 0.000027090 -0.000106180 4 6 0.000190913 -0.000010375 -0.000739244 5 6 0.000190910 0.000010694 -0.000739222 6 6 0.000146046 -0.000027050 -0.000106166 7 1 0.000011793 0.000002351 -0.000009633 8 1 0.000008982 0.000003656 -0.000106066 9 1 0.000008982 -0.000003608 -0.000106064 10 1 0.000011793 -0.000002347 -0.000009630 11 16 -0.000350189 -0.000000019 0.000129582 12 8 -0.001613793 0.000000102 -0.000216161 13 8 0.000782162 0.000000213 -0.001083882 14 6 0.000100840 -0.000068644 0.000859609 15 1 0.000016603 0.000044812 0.000104048 16 1 0.000016635 -0.000049725 0.000112010 17 6 0.000100842 0.000068253 0.000859626 18 1 0.000016600 -0.000044857 0.000104026 19 1 0.000016637 0.000049673 0.000112029 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613793 RMS 0.000371344 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 = 0.010635750 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 15.38677 # 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 0.723701 0.710703 -0.234865 2 6 0 0.723669 -0.710631 -0.235180 3 6 0 1.923111 -1.410465 -0.142366 4 6 0 3.127086 -0.697670 -0.035417 5 6 0 3.127117 0.697545 -0.035108 6 6 0 1.923175 1.410441 -0.141741 7 1 0 1.929300 -2.498776 -0.140585 8 1 0 4.066550 -1.242270 0.052591 9 1 0 4.066606 1.242063 0.053141 10 1 0 1.929414 2.498751 -0.139477 11 16 0 -1.728387 0.000005 0.151016 12 8 0 -1.951119 -0.000308 1.579147 13 8 0 -2.871249 0.000229 -0.734860 14 6 0 -0.629727 -1.337256 -0.273606 15 1 0 -0.710989 -2.195287 0.423035 16 1 0 -0.853763 -1.773508 -1.268009 17 6 0 -0.629667 1.337406 -0.273011 18 1 0 -0.710890 2.195130 0.424013 19 1 0 -0.853683 1.774111 -1.267219 --------------------------------------------------------------------- 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 H 3.429740 2.158693 1.088331 2.165579 3.415019 8 H 3.882187 3.397102 2.158849 1.089462 2.157106 9 H 3.397102 3.882187 3.415948 2.157106 1.089462 10 H 2.158693 3.429740 3.909222 3.415019 2.165579 11 S 2.582001 2.582001 3.925421 4.908882 4.908882 12 O 3.309205 3.309204 4.467863 5.374132 5.374132 13 O 3.698437 3.698437 5.032593 6.079169 6.079169 14 C 2.455078 1.491917 2.557257 3.818304 4.279156 15 H 3.306954 2.166955 2.806084 4.145341 4.827984 16 H 3.118828 2.164425 3.018261 4.303936 4.844951 17 C 1.491917 2.455078 3.752937 4.279156 3.818304 18 H 2.166955 3.306954 4.501006 4.827983 4.145341 19 H 2.164425 3.118828 4.372345 4.844952 4.303936 6 7 8 9 10 6 C 0.000000 7 H 3.909222 0.000000 8 H 3.415948 2.486757 0.000000 9 H 2.158849 4.312712 2.484333 0.000000 10 H 1.088331 4.997528 4.312712 2.486757 0.000000 11 S 3.925422 4.439326 5.927413 5.927413 4.439327 12 O 4.467865 4.925188 6.331286 6.331287 4.925190 13 O 5.032592 5.444581 7.092033 7.092033 5.444580 14 C 3.752937 2.813440 4.708550 5.367979 4.613258 15 H 4.501007 2.716782 4.885729 5.897255 5.414992 16 H 4.372344 3.089101 5.122078 5.920231 5.222246 17 C 2.557257 4.613258 5.367979 4.708550 2.813440 18 H 2.806084 5.414991 5.897254 4.885729 2.716783 19 H 3.018261 5.222247 5.920232 5.122077 3.089099 11 12 13 14 15 11 S 0.000000 12 O 1.445394 0.000000 13 O 1.445998 2.490234 0.000000 14 C 1.782029 2.639356 2.650668 0.000000 15 H 2.434831 2.773526 3.290552 1.108210 0.000000 16 H 2.433916 3.529125 2.738729 1.108758 1.748689 17 C 1.782029 2.639356 2.650668 2.674663 3.601530 18 H 2.434831 2.773526 3.290552 3.601529 4.390417 19 H 2.433916 3.529125 2.738729 3.273840 4.316647 16 17 18 19 16 H 0.000000 17 C 3.273840 0.000000 18 H 4.316647 1.108210 0.000000 19 H 3.547619 1.108758 1.748689 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5124581 0.6888470 0.6126182 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7019627774 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000215 0.000000 0.000355 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.993317014463E-01 A.U. after 12 cycles NFock= 11 Conv=0.99D-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= 37 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 0.000094109 0.000005776 0.000447634 2 6 0.000094109 -0.000005982 0.000447628 3 6 0.000134668 0.000026474 -0.000102633 4 6 0.000172254 -0.000010230 -0.000705163 5 6 0.000172254 0.000010535 -0.000705154 6 6 0.000134666 -0.000026435 -0.000102634 7 1 0.000010856 0.000002302 -0.000009288 8 1 0.000006992 0.000003626 -0.000101028 9 1 0.000006992 -0.000003581 -0.000101030 10 1 0.000010856 -0.000002298 -0.000009289 11 16 -0.000325530 -0.000000018 0.000124137 12 8 -0.001535009 0.000000092 -0.000224931 13 8 0.000768410 0.000000206 -0.001025029 14 6 0.000095362 -0.000064692 0.000825258 15 1 0.000015954 0.000044619 0.000098943 16 1 0.000015869 -0.000046931 0.000109179 17 6 0.000095364 0.000064317 0.000825279 18 1 0.000015953 -0.000044664 0.000098924 19 1 0.000015870 0.000046883 0.000109199 ------------------------------------------------------------------- Cartesian Forces: Max 0.001535009 RMS 0.000354498 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 = 0.011253057 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 15.63109 # 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 0.724818 0.710629 -0.228497 2 6 0 0.724785 -0.710560 -0.228813 3 6 0 1.924937 -1.410361 -0.143849 4 6 0 3.129649 -0.697686 -0.045456 5 6 0 3.129680 0.697564 -0.045147 6 6 0 1.925001 1.410338 -0.143223 7 1 0 1.931081 -2.498680 -0.142182 8 1 0 4.069729 -1.242291 0.035652 9 1 0 4.069785 1.242091 0.036203 10 1 0 1.931195 2.498656 -0.141074 11 16 0 -1.729883 0.000005 0.151606 12 8 0 -1.967614 -0.000307 1.577352 13 8 0 -2.863468 0.000231 -0.746228 14 6 0 -0.628240 -1.338073 -0.261797 15 1 0 -0.708413 -2.190475 0.442016 16 1 0 -0.851678 -1.782986 -1.252596 17 6 0 -0.628179 1.338218 -0.261201 18 1 0 -0.708314 2.190310 0.442992 19 1 0 -0.851598 1.783583 -1.251802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421190 0.000000 3 C 2.438453 1.391871 0.000000 4 C 2.792860 2.411878 1.403182 0.000000 5 C 2.411878 2.792860 2.429917 1.395250 0.000000 6 C 1.391871 2.438453 2.820699 2.429917 1.403182 7 H 3.429605 2.158710 1.088337 2.165526 3.414972 8 H 3.882281 3.397252 2.158842 1.089460 2.157141 9 H 3.397252 3.882281 3.415888 2.157141 1.089460 10 H 2.158710 3.429605 3.909023 3.414972 2.165526 11 S 2.583606 2.583606 3.928630 4.913314 4.913314 12 O 3.318992 3.318992 4.483608 5.394621 5.394621 13 O 3.694388 3.694388 5.028066 6.074176 6.074176 14 C 2.455414 1.491824 2.556922 3.818197 4.279337 15 H 3.304565 2.166615 2.808265 4.146899 4.827946 16 H 3.122857 2.164132 3.012932 4.299538 4.843788 17 C 1.491824 2.455414 3.753247 4.279337 3.818197 18 H 2.166614 3.304564 4.499247 4.827945 4.146899 19 H 2.164132 3.122858 4.374698 4.843788 4.299538 6 7 8 9 10 6 C 0.000000 7 H 3.909023 0.000000 8 H 3.415888 2.486755 0.000000 9 H 2.158842 4.312684 2.484382 0.000000 10 H 1.088337 4.997336 4.312684 2.486755 0.000000 11 S 3.928631 4.442117 5.932305 5.932305 4.442117 12 O 4.483609 4.939483 6.353650 6.353651 4.939485 13 O 5.028066 5.440324 7.086918 7.086918 5.440324 14 C 3.753247 2.812729 4.708350 5.368192 4.613650 15 H 4.499248 2.720884 4.888234 5.897319 5.412530 16 H 4.374697 3.080420 5.115875 5.918859 5.226119 17 C 2.556922 4.613650 5.368192 4.708350 2.812729 18 H 2.808265 5.412528 5.897318 4.888233 2.720885 19 H 3.012932 5.226120 5.918860 5.115875 3.080419 11 12 13 14 15 11 S 0.000000 12 O 1.445431 0.000000 13 O 1.446070 2.490297 0.000000 14 C 1.781846 2.639320 2.649901 0.000000 15 H 2.434326 2.769732 3.294750 1.108318 0.000000 16 H 2.433534 3.525885 2.735612 1.108853 1.748794 17 C 1.781846 2.639320 2.649901 2.676292 3.598976 18 H 2.434326 2.769732 3.294750 3.598976 4.380786 19 H 2.433534 3.525885 2.735611 3.282489 4.322344 16 17 18 19 16 H 0.000000 17 C 3.282489 0.000000 18 H 4.322344 1.108318 0.000000 19 H 3.566569 1.108853 1.748794 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5136648 0.6878824 0.6116830 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6466498244 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000209 0.000000 0.000361 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995119956741E-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= 34 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 0.000089220 0.000006191 0.000425239 2 6 0.000089220 -0.000006384 0.000425233 3 6 0.000123872 0.000025880 -0.000099017 4 6 0.000154642 -0.000010135 -0.000671827 5 6 0.000154641 0.000010425 -0.000671810 6 6 0.000123869 -0.000025843 -0.000099018 7 1 0.000009964 0.000002254 -0.000008943 8 1 0.000005129 0.000003598 -0.000096111 9 1 0.000005128 -0.000003556 -0.000096110 10 1 0.000009963 -0.000002251 -0.000008940 11 16 -0.000302180 -0.000000020 0.000118718 12 8 -0.001457872 0.000000093 -0.000232503 13 8 0.000753477 0.000000194 -0.000967657 14 6 0.000090018 -0.000060841 0.000791181 15 1 0.000015308 0.000044374 0.000093865 16 1 0.000015136 -0.000044143 0.000106319 17 6 0.000090021 0.000060485 0.000791203 18 1 0.000015304 -0.000044413 0.000093840 19 1 0.000015140 0.000044090 0.000106336 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457872 RMS 0.000338013 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 = 0.011917724 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 15.87540 # 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 0.725918 0.710557 -0.222156 2 6 0 0.725886 -0.710491 -0.222471 3 6 0 1.926692 -1.410261 -0.145347 4 6 0 3.132077 -0.697701 -0.055482 5 6 0 3.132108 0.697584 -0.055173 6 6 0 1.926756 1.410238 -0.144722 7 1 0 1.932791 -2.498587 -0.143793 8 1 0 4.072719 -1.242310 0.018755 9 1 0 4.072776 1.242118 0.019306 10 1 0 1.932905 2.498563 -0.142684 11 16 0 -1.731320 0.000005 0.152194 12 8 0 -1.984047 -0.000306 1.575398 13 8 0 -2.855486 0.000233 -0.757512 14 6 0 -0.626761 -1.338871 -0.249931 15 1 0 -0.705831 -2.185525 0.461075 16 1 0 -0.849633 -1.792484 -1.237008 17 6 0 -0.626700 1.339010 -0.249335 18 1 0 -0.705731 2.185351 0.462048 19 1 0 -0.849552 1.793073 -1.236210 --------------------------------------------------------------------- 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 H 3.429474 2.158725 1.088344 2.165473 3.414926 8 H 3.882372 3.397398 2.158835 1.089459 2.157175 9 H 3.397398 3.882372 3.415831 2.157175 1.089459 10 H 2.158725 3.429474 3.908830 3.414926 2.165473 11 S 2.585158 2.585158 3.931722 4.917576 4.917576 12 O 3.328729 3.328729 4.499202 5.414873 5.414873 13 O 3.690207 3.690207 5.023293 6.068844 6.068844 14 C 2.455742 1.491733 2.556591 3.818084 4.279506 15 H 3.302121 2.166281 2.810509 4.148492 4.827898 16 H 3.126900 2.163851 3.007624 4.295179 4.842668 17 C 1.491733 2.455742 3.753547 4.279506 3.818084 18 H 2.166281 3.302120 4.497445 4.827898 4.148492 19 H 2.163851 3.126900 4.377084 4.842668 4.295179 6 7 8 9 10 6 C 0.000000 7 H 3.908830 0.000000 8 H 3.415831 2.486754 0.000000 9 H 2.158835 4.312656 2.484428 0.000000 10 H 1.088344 4.997150 4.312656 2.486754 0.000000 11 S 3.931722 4.444804 5.937005 5.937006 4.444805 12 O 4.499203 4.953650 6.375745 6.375746 4.953651 13 O 5.023293 5.435840 7.081422 7.081422 5.435840 14 C 3.753547 2.812030 4.708145 5.368392 4.614031 15 H 4.497446 2.725105 4.890792 5.897370 5.410003 16 H 4.377083 3.071740 5.109715 5.917536 5.230023 17 C 2.556591 4.614031 5.368392 4.708145 2.812030 18 H 2.810509 5.410002 5.897369 4.890792 2.725106 19 H 3.007623 5.230024 5.917537 5.109714 3.071739 11 12 13 14 15 11 S 0.000000 12 O 1.445469 0.000000 13 O 1.446138 2.490357 0.000000 14 C 1.781669 2.639282 2.649162 0.000000 15 H 2.433840 2.765996 3.299017 1.108424 0.000000 16 H 2.433161 3.522560 2.732618 1.108945 1.748899 17 C 1.781669 2.639282 2.649161 2.677881 3.596289 18 H 2.433840 2.765997 3.299017 3.596288 4.370876 19 H 2.433161 3.522560 2.732618 3.291117 4.327895 16 17 18 19 16 H 0.000000 17 C 3.291117 0.000000 18 H 4.327895 1.108424 0.000000 19 H 3.585557 1.108945 1.748899 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5148100 0.6869557 0.6107845 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5934526290 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000203 0.000000 0.000367 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.996838953660E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.16D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.64D-05 Max=3.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.11D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 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 0.000006592 0.000403455 2 6 0.000084453 -0.000006779 0.000403451 3 6 0.000113590 0.000025306 -0.000095347 4 6 0.000138064 -0.000010037 -0.000639195 5 6 0.000138063 0.000010315 -0.000639180 6 6 0.000113588 -0.000025269 -0.000095341 7 1 0.000009118 0.000002208 -0.000008593 8 1 0.000003385 0.000003571 -0.000091310 9 1 0.000003385 -0.000003530 -0.000091309 10 1 0.000009118 -0.000002205 -0.000008591 11 16 -0.000280076 -0.000000018 0.000113327 12 8 -0.001382382 0.000000096 -0.000238870 13 8 0.000737390 0.000000178 -0.000911763 14 6 0.000084796 -0.000057093 0.000757388 15 1 0.000014663 0.000044071 0.000088808 16 1 0.000014466 -0.000041355 0.000103431 17 6 0.000084798 0.000056749 0.000757403 18 1 0.000014660 -0.000044110 0.000088789 19 1 0.000014469 0.000041309 0.000103447 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382382 RMS 0.000321878 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 = 0.012635430 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 16.11971 # 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 0.727003 0.710487 -0.215839 2 6 0 0.726971 -0.710424 -0.216155 3 6 0 1.928377 -1.410164 -0.146861 4 6 0 3.134369 -0.697716 -0.065494 5 6 0 3.134401 0.697603 -0.065184 6 6 0 1.928441 1.410142 -0.146235 7 1 0 1.934430 -2.498496 -0.145417 8 1 0 4.075523 -1.242329 0.001899 9 1 0 4.075580 1.242144 0.002450 10 1 0 1.934543 2.498473 -0.144308 11 16 0 -1.732699 0.000005 0.152782 12 8 0 -2.000414 -0.000305 1.573283 13 8 0 -2.847306 0.000236 -0.768711 14 6 0 -0.625289 -1.339647 -0.238010 15 1 0 -0.703242 -2.180435 0.480205 16 1 0 -0.847626 -1.801994 -1.221248 17 6 0 -0.625228 1.339781 -0.237414 18 1 0 -0.703143 2.180253 0.481175 19 1 0 -0.847545 1.802576 -1.220446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420911 0.000000 3 C 2.438282 1.392054 0.000000 4 C 2.793036 2.412142 1.403076 0.000000 5 C 2.412142 2.793036 2.429783 1.395318 0.000000 6 C 1.392054 2.438282 2.820306 2.429783 1.403076 7 H 3.429346 2.158741 1.088350 2.165423 3.414882 8 H 3.882459 3.397540 2.158828 1.089457 2.157208 9 H 3.397540 3.882459 3.415774 2.157208 1.089457 10 H 2.158741 3.429346 3.908643 3.414882 2.165423 11 S 2.586658 2.586658 3.934696 4.921667 4.921667 12 O 3.338411 3.338411 4.514642 5.434885 5.434885 13 O 3.685893 3.685894 5.018274 6.063175 6.063175 14 C 2.456061 1.491645 2.556265 3.817967 4.279664 15 H 3.299623 2.165954 2.812819 4.150122 4.827842 16 H 3.130953 2.163584 3.002338 4.290861 4.841592 17 C 1.491645 2.456061 3.753838 4.279664 3.817967 18 H 2.165954 3.299622 4.495600 4.827842 4.150121 19 H 2.163584 3.130954 4.379501 4.841592 4.290861 6 7 8 9 10 6 C 0.000000 7 H 3.908643 0.000000 8 H 3.415774 2.486753 0.000000 9 H 2.158828 4.312630 2.484473 0.000000 10 H 1.088350 4.996970 4.312630 2.486753 0.000000 11 S 3.934697 4.447388 5.941515 5.941515 4.447389 12 O 4.514643 4.967684 6.397569 6.397570 4.967686 13 O 5.018274 5.431128 7.075548 7.075548 5.431128 14 C 3.753838 2.811346 4.707936 5.368578 4.614400 15 H 4.495601 2.729447 4.893406 5.897409 5.407413 16 H 4.379500 3.063064 5.103598 5.916263 5.233955 17 C 2.556265 4.614400 5.368578 4.707936 2.811346 18 H 2.812819 5.407412 5.897409 4.893406 2.729447 19 H 3.002337 5.233956 5.916264 5.103598 3.063063 11 12 13 14 15 11 S 0.000000 12 O 1.445509 0.000000 13 O 1.446202 2.490414 0.000000 14 C 1.781500 2.639241 2.648450 0.000000 15 H 2.433373 2.762325 3.303350 1.108528 0.000000 16 H 2.432800 3.519149 2.729752 1.109034 1.749002 17 C 1.781500 2.639241 2.648450 2.679428 3.593464 18 H 2.433373 2.762326 3.303350 3.593464 4.360688 19 H 2.432800 3.519149 2.729751 3.299719 4.333291 16 17 18 19 16 H 0.000000 17 C 3.299719 0.000000 18 H 4.333291 1.108528 0.000000 19 H 3.604571 1.109033 1.749002 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5158955 0.6860667 0.6099225 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5423714437 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000196 0.000000 0.000372 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.998475665174E-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=1.42D-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= 33 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 0.000079859 0.000007066 0.000382295 2 6 0.000079859 -0.000007241 0.000382284 3 6 0.000103751 0.000024751 -0.000091623 4 6 0.000122535 -0.000009871 -0.000607246 5 6 0.000122535 0.000010135 -0.000607243 6 6 0.000103750 -0.000024715 -0.000091632 7 1 0.000008316 0.000002165 -0.000008238 8 1 0.000001756 0.000003544 -0.000086623 9 1 0.000001756 -0.000003505 -0.000086626 10 1 0.000008316 -0.000002161 -0.000008241 11 16 -0.000259132 -0.000000016 0.000107989 12 8 -0.001308532 0.000000086 -0.000244127 13 8 0.000720194 0.000000173 -0.000857319 14 6 0.000079689 -0.000053412 0.000723874 15 1 0.000014019 0.000043712 0.000083778 16 1 0.000013810 -0.000038590 0.000100514 17 6 0.000079691 0.000053085 0.000723895 18 1 0.000014018 -0.000043750 0.000083760 19 1 0.000013810 0.000038545 0.000100531 ------------------------------------------------------------------- Cartesian Forces: Max 0.001308532 RMS 0.000306087 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 = 0.013416790 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 16.36403 # 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 0.728071 0.710419 -0.209547 2 6 0 0.728039 -0.710359 -0.209862 3 6 0 1.929989 -1.410070 -0.148389 4 6 0 3.136528 -0.697730 -0.075492 5 6 0 3.136559 0.697622 -0.075182 6 6 0 1.930053 1.410049 -0.147763 7 1 0 1.935996 -2.498409 -0.147054 8 1 0 4.078141 -1.242347 -0.014917 9 1 0 4.078198 1.242169 -0.014366 10 1 0 1.936109 2.498387 -0.145945 11 16 0 -1.734018 0.000005 0.153369 12 8 0 -2.016713 -0.000304 1.571007 13 8 0 -2.838928 0.000238 -0.779821 14 6 0 -0.623826 -1.340401 -0.226037 15 1 0 -0.700650 -2.175204 0.499401 16 1 0 -0.845657 -1.811513 -1.205317 17 6 0 -0.623765 1.340530 -0.225441 18 1 0 -0.700551 2.175013 0.500369 19 1 0 -0.845576 1.812088 -1.204511 --------------------------------------------------------------------- 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 H 3.429223 2.158756 1.088356 2.165373 3.414840 8 H 3.882544 3.397676 2.158820 1.089455 2.157241 9 H 3.397676 3.882544 3.415719 2.157241 1.089455 10 H 2.158756 3.429223 3.908463 3.414840 2.165373 11 S 2.588103 2.588103 3.937552 4.925589 4.925589 12 O 3.348035 3.348035 4.529925 5.454654 5.454654 13 O 3.681447 3.681447 5.013008 6.057170 6.057170 14 C 2.456372 1.491560 2.555945 3.817846 4.279812 15 H 3.297070 2.165636 2.815195 4.151790 4.827779 16 H 3.135015 2.163329 2.997077 4.286586 4.840559 17 C 1.491560 2.456372 3.754118 4.279812 3.817846 18 H 2.165635 3.297070 4.493713 4.827778 4.151790 19 H 2.163329 3.135016 4.381947 4.840560 4.286586 6 7 8 9 10 6 C 0.000000 7 H 3.908463 0.000000 8 H 3.415719 2.486753 0.000000 9 H 2.158820 4.312605 2.484516 0.000000 10 H 1.088356 4.996796 4.312605 2.486753 0.000000 11 S 3.937552 4.449868 5.945835 5.945835 4.449869 12 O 4.529926 4.981583 6.419118 6.419119 4.981585 13 O 5.013008 5.426190 7.069296 7.069296 5.426189 14 C 3.754118 2.810677 4.707726 5.368752 4.614756 15 H 4.493713 2.733910 4.896079 5.897438 5.404759 16 H 4.381946 3.054397 5.097529 5.915039 5.237913 17 C 2.555945 4.614756 5.368752 4.707726 2.810677 18 H 2.815195 5.404759 5.897438 4.896079 2.733911 19 H 2.997077 5.237914 5.915040 5.097529 3.054397 11 12 13 14 15 11 S 0.000000 12 O 1.445550 0.000000 13 O 1.446261 2.490468 0.000000 14 C 1.781338 2.639198 2.647767 0.000000 15 H 2.432925 2.758723 3.307747 1.108629 0.000000 16 H 2.432449 3.515654 2.727016 1.109119 1.749103 17 C 1.781338 2.639198 2.647767 2.680932 3.590501 18 H 2.432925 2.758723 3.307747 3.590501 4.350218 19 H 2.432449 3.515654 2.727016 3.308288 4.338527 16 17 18 19 16 H 0.000000 17 C 3.308288 0.000000 18 H 4.338527 1.108629 0.000000 19 H 3.623601 1.109119 1.749103 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5169227 0.6852154 0.6090970 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4934051651 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000190 0.000000 0.000378 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100003170889 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.63D-04 Max=9.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.62D-05 Max=3.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.05D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.72D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.03D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 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 0.000007424 0.000361694 2 6 0.000075357 -0.000007588 0.000361697 3 6 0.000094522 0.000024218 -0.000087843 4 6 0.000107927 -0.000009798 -0.000575999 5 6 0.000107926 0.000010048 -0.000575981 6 6 0.000094519 -0.000024184 -0.000087842 7 1 0.000007557 0.000002123 -0.000007886 8 1 0.000000242 0.000003517 -0.000082058 9 1 0.000000241 -0.000003481 -0.000082055 10 1 0.000007557 -0.000002120 -0.000007882 11 16 -0.000239408 -0.000000019 0.000102733 12 8 -0.001236296 0.000000093 -0.000248270 13 8 0.000701947 0.000000158 -0.000804324 14 6 0.000074717 -0.000049872 0.000690650 15 1 0.000013380 0.000043298 0.000078787 16 1 0.000013178 -0.000035833 0.000097567 17 6 0.000074720 0.000049561 0.000690667 18 1 0.000013376 -0.000043332 0.000078764 19 1 0.000013181 0.000035786 0.000097581 ------------------------------------------------------------------- Cartesian Forces: Max 0.001236296 RMS 0.000290630 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 = 0.014259727 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 16.60834 # 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 0.729121 0.710353 -0.203278 2 6 0 0.729089 -0.710296 -0.203594 3 6 0 1.931530 -1.409980 -0.149930 4 6 0 3.138551 -0.697745 -0.085475 5 6 0 3.138583 0.697641 -0.085166 6 6 0 1.931593 1.409959 -0.149304 7 1 0 1.937490 -2.498325 -0.148703 8 1 0 4.080574 -1.242364 -0.031693 9 1 0 4.080631 1.242193 -0.031142 10 1 0 1.937603 2.498303 -0.147593 11 16 0 -1.735278 0.000005 0.153954 12 8 0 -2.032941 -0.000303 1.568569 13 8 0 -2.830354 0.000240 -0.790842 14 6 0 -0.622371 -1.341133 -0.214014 15 1 0 -0.698054 -2.169833 0.518656 16 1 0 -0.843726 -1.821035 -1.189217 17 6 0 -0.622310 1.341256 -0.213417 18 1 0 -0.697956 2.169633 0.519621 19 1 0 -0.843644 1.821602 -1.188407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420649 0.000000 3 C 2.438123 1.392229 0.000000 4 C 2.793201 2.412388 1.402974 0.000000 5 C 2.412388 2.793201 2.429658 1.395385 0.000000 6 C 1.392229 2.438123 2.819939 2.429658 1.402974 7 H 3.429103 2.158771 1.088362 2.165326 3.414800 8 H 3.882626 3.397808 2.158812 1.089454 2.157272 9 H 3.397808 3.882626 3.415665 2.157272 1.089454 10 H 2.158771 3.429103 3.908289 3.414800 2.165326 11 S 2.589493 2.589493 3.940289 4.929340 4.929340 12 O 3.357597 3.357597 4.545047 5.474177 5.474177 13 O 3.676867 3.676868 5.007496 6.050831 6.050830 14 C 2.456673 1.491478 2.555632 3.817722 4.279950 15 H 3.294463 2.165325 2.817640 4.153500 4.827710 16 H 3.139084 2.163086 2.991844 4.282354 4.839570 17 C 1.491478 2.456673 3.754388 4.279950 3.817722 18 H 2.165325 3.294463 4.491784 4.827710 4.153500 19 H 2.163086 3.139085 4.384421 4.839571 4.282354 6 7 8 9 10 6 C 0.000000 7 H 3.908289 0.000000 8 H 3.415665 2.486753 0.000000 9 H 2.158812 4.312580 2.484557 0.000000 10 H 1.088362 4.996628 4.312580 2.486753 0.000000 11 S 3.940289 4.452244 5.949965 5.949965 4.452244 12 O 4.545047 4.995343 6.440390 6.440390 4.995344 13 O 5.007496 5.421024 7.062669 7.062669 5.421024 14 C 3.754388 2.810026 4.707514 5.368914 4.615100 15 H 4.491784 2.738498 4.898814 5.897459 5.402043 16 H 4.384420 3.045744 5.091508 5.913864 5.241894 17 C 2.555632 4.615100 5.368914 4.707514 2.810026 18 H 2.817640 5.402043 5.897459 4.898814 2.738498 19 H 2.991843 5.241895 5.913865 5.091508 3.045743 11 12 13 14 15 11 S 0.000000 12 O 1.445593 0.000000 13 O 1.446316 2.490519 0.000000 14 C 1.781183 2.639153 2.647112 0.000000 15 H 2.432496 2.755195 3.312205 1.108727 0.000000 16 H 2.432110 3.512076 2.724415 1.109201 1.749203 17 C 1.781183 2.639154 2.647112 2.682389 3.587396 18 H 2.432496 2.755195 3.312205 3.587396 4.339466 19 H 2.432110 3.512076 2.724414 3.316820 4.343594 16 17 18 19 16 H 0.000000 17 C 3.316820 0.000000 18 H 4.343594 1.108727 0.000000 19 H 3.642637 1.109201 1.749203 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5178932 0.6844016 0.6083078 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4465540802 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000184 0.000000 0.000384 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100150865747 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.60D-05 Max=3.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.03D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 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 0.000007841 0.000341685 2 6 0.000071018 -0.000007999 0.000341676 3 6 0.000085720 0.000023707 -0.000084036 4 6 0.000094300 -0.000009661 -0.000545405 5 6 0.000094300 0.000009900 -0.000545396 6 6 0.000085719 -0.000023674 -0.000084036 7 1 0.000006841 0.000002082 -0.000007528 8 1 -0.000001170 0.000003493 -0.000077588 9 1 -0.000001170 -0.000003458 -0.000077589 10 1 0.000006840 -0.000002079 -0.000007528 11 16 -0.000220758 -0.000000016 0.000097532 12 8 -0.001165675 0.000000089 -0.000251305 13 8 0.000682648 0.000000147 -0.000752764 14 6 0.000069860 -0.000046421 0.000657720 15 1 0.000012741 0.000042825 0.000073824 16 1 0.000012583 -0.000033096 0.000094593 17 6 0.000069862 0.000046123 0.000657733 18 1 0.000012739 -0.000042857 0.000073806 19 1 0.000012585 0.000033054 0.000094606 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165675 RMS 0.000275498 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 = 0.015177022 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 16.85266 # 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 0.730154 0.710290 -0.197032 2 6 0 0.730122 -0.710235 -0.197347 3 6 0 1.932997 -1.409893 -0.151484 4 6 0 3.140441 -0.697759 -0.095445 5 6 0 3.140472 0.697659 -0.095135 6 6 0 1.933061 1.409873 -0.150858 7 1 0 1.938911 -2.498244 -0.150362 8 1 0 4.082823 -1.242380 -0.048430 9 1 0 4.082879 1.242216 -0.047878 10 1 0 1.939024 2.498223 -0.149253 11 16 0 -1.736479 0.000005 0.154538 12 8 0 -2.049094 -0.000302 1.565968 13 8 0 -2.821584 0.000242 -0.801770 14 6 0 -0.620925 -1.341840 -0.201941 15 1 0 -0.695457 -2.164320 0.537964 16 1 0 -0.841831 -1.830554 -1.172950 17 6 0 -0.620864 1.341958 -0.201344 18 1 0 -0.695359 2.164111 0.538927 19 1 0 -0.841748 1.831114 -1.172136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420524 0.000000 3 C 2.438048 1.392312 0.000000 4 C 2.793278 2.412504 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 H 3.428988 2.158786 1.088368 2.165280 3.414761 8 H 3.882704 3.397935 2.158804 1.089453 2.157303 9 H 3.397935 3.882704 3.415613 2.157303 1.089453 10 H 2.158786 3.428988 3.908121 3.414761 2.165280 11 S 2.590826 2.590826 3.942907 4.932921 4.932921 12 O 3.367095 3.367094 4.560004 5.493451 5.493452 13 O 3.672154 3.672154 5.001739 6.044157 6.044157 14 C 2.456964 1.491399 2.555326 3.817598 4.280078 15 H 3.291802 2.165022 2.820154 4.155252 4.827638 16 H 3.143158 2.162857 2.986640 4.278169 4.838624 17 C 1.491399 2.456964 3.754647 4.280078 3.817598 18 H 2.165022 3.291802 4.489814 4.827638 4.155252 19 H 2.162857 3.143158 4.386920 4.838625 4.278169 6 7 8 9 10 6 C 0.000000 7 H 3.908121 0.000000 8 H 3.415613 2.486754 0.000000 9 H 2.158804 4.312557 2.484596 0.000000 10 H 1.088368 4.996467 4.312557 2.486754 0.000000 11 S 3.942907 4.454515 5.953905 5.953905 4.454515 12 O 4.560004 5.008961 6.461381 6.461381 5.008962 13 O 5.001739 5.415633 7.055669 7.055669 5.415633 14 C 3.754647 2.809394 4.707303 5.369065 4.615430 15 H 4.489814 2.743209 4.901611 5.897474 5.399265 16 H 4.386920 3.037108 5.085540 5.912739 5.245896 17 C 2.555326 4.615430 5.369065 4.707303 2.809394 18 H 2.820154 5.399265 5.897473 4.901611 2.743209 19 H 2.986640 5.245897 5.912739 5.085540 3.037107 11 12 13 14 15 11 S 0.000000 12 O 1.445636 0.000000 13 O 1.446367 2.490567 0.000000 14 C 1.781035 2.639108 2.646484 0.000000 15 H 2.432086 2.751744 3.316720 1.108823 0.000000 16 H 2.431782 3.508416 2.721950 1.109279 1.749301 17 C 1.781035 2.639108 2.646484 2.683797 3.584148 18 H 2.432086 2.751744 3.316720 3.584148 4.328431 19 H 2.431782 3.508416 2.721950 3.325308 4.348486 16 17 18 19 16 H 0.000000 17 C 3.325308 0.000000 18 H 4.348486 1.108823 0.000000 19 H 3.661668 1.109279 1.749301 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5188086 0.6836253 0.6075549 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4018176552 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000178 0.000000 0.000389 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100290803599 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-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 0.000008226 0.000322208 2 6 0.000066808 -0.000008373 0.000322203 3 6 0.000077425 0.000023217 -0.000080192 4 6 0.000081577 -0.000009546 -0.000515467 5 6 0.000081577 0.000009771 -0.000515458 6 6 0.000077424 -0.000023184 -0.000080198 7 1 0.000006165 0.000002043 -0.000007169 8 1 -0.000002477 0.000003469 -0.000073222 9 1 -0.000002477 -0.000003436 -0.000073223 10 1 0.000006165 -0.000002040 -0.000007169 11 16 -0.000203209 -0.000000016 0.000092407 12 8 -0.001096643 0.000000085 -0.000253255 13 8 0.000662350 0.000000139 -0.000702620 14 6 0.000065130 -0.000043096 0.000625080 15 1 0.000012106 0.000042294 0.000068904 16 1 0.000012017 -0.000030380 0.000091589 17 6 0.000065132 0.000042815 0.000625096 18 1 0.000012104 -0.000042324 0.000068885 19 1 0.000012018 0.000030339 0.000091602 ------------------------------------------------------------------- Cartesian Forces: Max 0.001096643 RMS 0.000260680 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 = 0.016176319 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 17.09697 # 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 0.731168 0.710228 -0.190807 2 6 0 0.731136 -0.710176 -0.191123 3 6 0 1.934391 -1.409810 -0.153049 4 6 0 3.142196 -0.697772 -0.105400 5 6 0 3.142228 0.697677 -0.105090 6 6 0 1.934455 1.409790 -0.152423 7 1 0 1.940260 -2.498166 -0.152031 8 1 0 4.084889 -1.242394 -0.065128 9 1 0 4.084945 1.242238 -0.064576 10 1 0 1.940373 2.498146 -0.150922 11 16 0 -1.737621 0.000005 0.155119 12 8 0 -2.065170 -0.000301 1.563205 13 8 0 -2.812620 0.000244 -0.812604 14 6 0 -0.619488 -1.342521 -0.189821 15 1 0 -0.692860 -2.158665 0.557320 16 1 0 -0.839971 -1.840066 -1.156518 17 6 0 -0.619427 1.342634 -0.189224 18 1 0 -0.692762 2.158448 0.558280 19 1 0 -0.839888 1.840618 -1.155700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420404 0.000000 3 C 2.437977 1.392393 0.000000 4 C 2.793352 2.412616 1.402876 0.000000 5 C 2.412616 2.793352 2.429541 1.395449 0.000000 6 C 1.392393 2.437977 2.819600 2.429541 1.402876 7 H 3.428878 2.158800 1.088373 2.165235 3.414725 8 H 3.882779 3.398057 2.158796 1.089451 2.157333 9 H 3.398057 3.882779 3.415563 2.157333 1.089451 10 H 2.158800 3.428878 3.907961 3.414725 2.165235 11 S 2.592103 2.592103 3.945404 4.936332 4.936332 12 O 3.376524 3.376524 4.574793 5.512474 5.512474 13 O 3.667307 3.667307 4.995736 6.037152 6.037152 14 C 2.457245 1.491324 2.555030 3.817472 4.280198 15 H 3.289087 2.164728 2.822739 4.157049 4.827564 16 H 3.147233 2.162641 2.981469 4.274031 4.837722 17 C 1.491324 2.457245 3.754895 4.280198 3.817472 18 H 2.164728 3.289087 4.487804 4.827563 4.157049 19 H 2.162641 3.147233 4.389443 4.837722 4.274031 6 7 8 9 10 6 C 0.000000 7 H 3.907961 0.000000 8 H 3.415563 2.486755 0.000000 9 H 2.158796 4.312534 2.484633 0.000000 10 H 1.088373 4.996312 4.312534 2.486755 0.000000 11 S 3.945404 4.456681 5.957657 5.957657 4.456681 12 O 4.574793 5.022433 6.482089 6.482090 5.022434 13 O 4.995736 5.410017 7.048297 7.048297 5.410016 14 C 3.754895 2.808781 4.707094 5.369205 4.615748 15 H 4.487804 2.748046 4.904474 5.897484 5.396425 16 H 4.389443 3.028494 5.079625 5.911661 5.249916 17 C 2.555030 4.615748 5.369205 4.707094 2.808781 18 H 2.822739 5.396425 5.897483 4.904474 2.748046 19 H 2.981469 5.249917 5.911661 5.079625 3.028493 11 12 13 14 15 11 S 0.000000 12 O 1.445681 0.000000 13 O 1.446413 2.490613 0.000000 14 C 1.780894 2.639063 2.645885 0.000000 15 H 2.431696 2.748377 3.321290 1.108915 0.000000 16 H 2.431466 3.504675 2.719626 1.109354 1.749397 17 C 1.780894 2.639063 2.645885 2.685155 3.580756 18 H 2.431696 2.748377 3.321290 3.580756 4.317113 19 H 2.431466 3.504675 2.719625 3.333748 4.353196 16 17 18 19 16 H 0.000000 17 C 3.333748 0.000000 18 H 4.353196 1.108915 0.000000 19 H 3.680685 1.109354 1.749397 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5196704 0.6828862 0.6068380 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3591945832 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000171 0.000000 0.000394 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100423131885 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=7.86D-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 0.000008601 0.000303253 2 6 0.000062744 -0.000008739 0.000303247 3 6 0.000069603 0.000022748 -0.000076323 4 6 0.000069740 -0.000009427 -0.000486154 5 6 0.000069740 0.000009640 -0.000486148 6 6 0.000069602 -0.000022718 -0.000076329 7 1 0.000005530 0.000002006 -0.000006809 8 1 -0.000003685 0.000003446 -0.000068956 9 1 -0.000003685 -0.000003415 -0.000068958 10 1 0.000005530 -0.000002003 -0.000006809 11 16 -0.000186723 -0.000000015 0.000087356 12 8 -0.001029175 0.000000082 -0.000254149 13 8 0.000641093 0.000000129 -0.000653860 14 6 0.000060518 -0.000039896 0.000592735 15 1 0.000011475 0.000041705 0.000064024 16 1 0.000011478 -0.000027687 0.000088557 17 6 0.000060519 0.000039629 0.000592749 18 1 0.000011473 -0.000041733 0.000064006 19 1 0.000011479 0.000027647 0.000088568 ------------------------------------------------------------------- Cartesian Forces: Max 0.001029175 RMS 0.000246165 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 = 0.017270954 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 17.34129 # 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 0.732163 0.710169 -0.184603 2 6 0 0.732131 -0.710120 -0.184919 3 6 0 1.935711 -1.409730 -0.154626 4 6 0 3.143818 -0.697786 -0.115340 5 6 0 3.143849 0.697695 -0.115031 6 6 0 1.935775 1.409711 -0.154000 7 1 0 1.941535 -2.498092 -0.153710 8 1 0 4.086772 -1.242408 -0.081788 9 1 0 4.086828 1.242260 -0.081236 10 1 0 1.941648 2.498072 -0.152600 11 16 0 -1.738704 0.000005 0.155699 12 8 0 -2.081165 -0.000300 1.560280 13 8 0 -2.803464 0.000247 -0.823342 14 6 0 -0.618061 -1.343177 -0.177657 15 1 0 -0.690263 -2.152868 0.576716 16 1 0 -0.838146 -1.849565 -1.139924 17 6 0 -0.618000 1.343284 -0.177060 18 1 0 -0.690166 2.152643 0.577673 19 1 0 -0.838062 1.850110 -1.139101 --------------------------------------------------------------------- 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 H 3.428772 2.158814 1.088378 2.165193 3.414690 8 H 3.882851 3.398173 2.158787 1.089450 2.157361 9 H 3.398173 3.882851 3.415514 2.157361 1.089450 10 H 2.158814 3.428772 3.907807 3.414690 2.165193 11 S 2.593322 2.593322 3.947781 4.939574 4.939574 12 O 3.385882 3.385882 4.589411 5.531242 5.531242 13 O 3.662326 3.662326 4.989488 6.029815 6.029815 14 C 2.457515 1.491251 2.554742 3.817348 4.280309 15 H 3.286318 2.164443 2.825395 4.158892 4.827488 16 H 3.151309 2.162438 2.976332 4.269942 4.836861 17 C 1.491251 2.457515 3.755133 4.280309 3.817348 18 H 2.164443 3.286318 4.485754 4.827488 4.158892 19 H 2.162438 3.151309 4.391989 4.836861 4.269942 6 7 8 9 10 6 C 0.000000 7 H 3.907807 0.000000 8 H 3.415514 2.486756 0.000000 9 H 2.158787 4.312513 2.484668 0.000000 10 H 1.088378 4.996164 4.312513 2.486756 0.000000 11 S 3.947781 4.458742 5.961221 5.961221 4.458742 12 O 4.589411 5.035757 6.502512 6.502513 5.035757 13 O 4.989488 5.404176 7.040556 7.040556 5.404175 14 C 3.755133 2.808190 4.706888 5.369335 4.616051 15 H 4.485754 2.753010 4.907405 5.897491 5.393525 16 H 4.391988 3.019906 5.073766 5.910632 5.253952 17 C 2.554742 4.616051 5.369335 4.706888 2.808190 18 H 2.825395 5.393524 5.897490 4.907405 2.753010 19 H 2.976331 5.253953 5.910632 5.073766 3.019906 11 12 13 14 15 11 S 0.000000 12 O 1.445727 0.000000 13 O 1.446456 2.490656 0.000000 14 C 1.780759 2.639018 2.645313 0.000000 15 H 2.431326 2.745097 3.325911 1.109005 0.000000 16 H 2.431163 3.500854 2.717444 1.109425 1.749490 17 C 1.780759 2.639018 2.645313 2.686460 3.577216 18 H 2.431326 2.745097 3.325911 3.577216 4.305511 19 H 2.431163 3.500854 2.717444 3.342133 4.357718 16 17 18 19 16 H 0.000000 17 C 3.342133 0.000000 18 H 4.357718 1.109005 0.000000 19 H 3.699675 1.109425 1.749490 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5204799 0.6821844 0.6061572 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3186840090 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000165 0.000000 0.000399 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100547992772 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 0.000058832 0.000008987 0.000284795 2 6 0.000058832 -0.000009117 0.000284789 3 6 0.000062224 0.000022303 -0.000072429 4 6 0.000058772 -0.000009290 -0.000457445 5 6 0.000058772 0.000009490 -0.000457441 6 6 0.000062223 -0.000022274 -0.000072440 7 1 0.000004935 0.000001970 -0.000006449 8 1 -0.000004797 0.000003423 -0.000064788 9 1 -0.000004797 -0.000003394 -0.000064790 10 1 0.000004935 -0.000001967 -0.000006450 11 16 -0.000171267 -0.000000015 0.000082380 12 8 -0.000963247 0.000000079 -0.000254013 13 8 0.000618912 0.000000121 -0.000606454 14 6 0.000056020 -0.000036816 0.000560680 15 1 0.000010849 0.000041057 0.000059188 16 1 0.000010966 -0.000025021 0.000085496 17 6 0.000056022 0.000036564 0.000560695 18 1 0.000010847 -0.000041083 0.000059170 19 1 0.000010967 0.000024983 0.000085507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963247 RMS 0.000231944 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 = 0.018482329 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 17.58560 # 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 0.733138 0.710113 -0.178419 2 6 0 0.733106 -0.710066 -0.178735 3 6 0 1.936957 -1.409654 -0.156213 4 6 0 3.145306 -0.697798 -0.125266 5 6 0 3.145338 0.697712 -0.124957 6 6 0 1.937021 1.409635 -0.155586 7 1 0 1.942737 -2.498021 -0.155396 8 1 0 4.088473 -1.242421 -0.098411 9 1 0 4.088529 1.242280 -0.097860 10 1 0 1.942850 2.498002 -0.154287 11 16 0 -1.739728 0.000005 0.156276 12 8 0 -2.097078 -0.000299 1.557191 13 8 0 -2.794116 0.000249 -0.833981 14 6 0 -0.616643 -1.343805 -0.165450 15 1 0 -0.687669 -2.146930 0.596146 16 1 0 -0.836354 -1.859046 -1.123170 17 6 0 -0.616582 1.343906 -0.164852 18 1 0 -0.687572 2.146696 0.597100 19 1 0 -0.836270 1.859583 -1.122343 --------------------------------------------------------------------- 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 H 3.428670 2.158827 1.088383 2.165152 3.414657 8 H 3.882919 3.398285 2.158779 1.089449 2.157388 9 H 3.398285 3.882919 3.415468 2.157388 1.089449 10 H 2.158827 3.428670 3.907661 3.414657 2.165152 11 S 2.594483 2.594483 3.950038 4.942647 4.942647 12 O 3.395166 3.395166 4.603854 5.549753 5.549754 13 O 3.657211 3.657211 4.982996 6.022150 6.022149 14 C 2.457774 1.491182 2.554465 3.817224 4.280412 15 H 3.283495 2.164167 2.828124 4.160784 4.827414 16 H 3.155382 2.162248 2.971231 4.265903 4.836043 17 C 1.491182 2.457774 3.755360 4.280412 3.817224 18 H 2.164167 3.283495 4.483666 4.827413 4.160784 19 H 2.162248 3.155382 4.394554 4.836043 4.265903 6 7 8 9 10 6 C 0.000000 7 H 3.907661 0.000000 8 H 3.415468 2.486757 0.000000 9 H 2.158779 4.312492 2.484702 0.000000 10 H 1.088383 4.996023 4.312492 2.486757 0.000000 11 S 3.950038 4.460697 5.964597 5.964597 4.460697 12 O 4.603854 5.048928 6.522647 6.522648 5.048929 13 O 4.982996 5.398111 7.032448 7.032448 5.398111 14 C 3.755360 2.807622 4.706685 5.369455 4.616341 15 H 4.483666 2.758100 4.910405 5.897496 5.390564 16 H 4.394554 3.011349 5.067966 5.909650 5.258001 17 C 2.554465 4.616341 5.369455 4.706685 2.807622 18 H 2.828124 5.390563 5.897496 4.910405 2.758100 19 H 2.971231 5.258002 5.909650 5.067966 3.011348 11 12 13 14 15 11 S 0.000000 12 O 1.445774 0.000000 13 O 1.446494 2.490696 0.000000 14 C 1.780632 2.638975 2.644769 0.000000 15 H 2.430976 2.741910 3.330579 1.109091 0.000000 16 H 2.430871 3.496956 2.715408 1.109493 1.749580 17 C 1.780632 2.638975 2.644769 2.687711 3.573529 18 H 2.430976 2.741910 3.330579 3.573529 4.293627 19 H 2.430871 3.496956 2.715408 3.350459 4.362045 16 17 18 19 16 H 0.000000 17 C 3.350459 0.000000 18 H 4.362045 1.109091 0.000000 19 H 3.718630 1.109493 1.749580 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5212386 0.6815197 0.6055123 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2802852470 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000159 0.000000 0.000404 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100665522896 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.96D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.56D-05 Max=3.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.92D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.37D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.35D-09 Max=3.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055041 0.000009307 0.000266810 2 6 0.000055041 -0.000009428 0.000266805 3 6 0.000055356 0.000021881 -0.000068520 4 6 0.000048605 -0.000009205 -0.000429329 5 6 0.000048606 0.000009394 -0.000429319 6 6 0.000055355 -0.000021853 -0.000068525 7 1 0.000004379 0.000001936 -0.000006090 8 1 -0.000005817 0.000003402 -0.000060712 9 1 -0.000005817 -0.000003375 -0.000060712 10 1 0.000004379 -0.000001934 -0.000006089 11 16 -0.000156811 -0.000000014 0.000077490 12 8 -0.000898834 0.000000081 -0.000252836 13 8 0.000595817 0.000000108 -0.000560404 14 6 0.000051646 -0.000033882 0.000528911 15 1 0.000010226 0.000040350 0.000054400 16 1 0.000010477 -0.000022382 0.000082403 17 6 0.000051648 0.000033645 0.000528924 18 1 0.000010224 -0.000040373 0.000054380 19 1 0.000010479 0.000022343 0.000082412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898834 RMS 0.000218005 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 = 0.019809492 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 17.82992 # 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 0.734094 0.710059 -0.172254 2 6 0 0.734062 -0.710015 -0.172569 3 6 0 1.938128 -1.409581 -0.157809 4 6 0 3.146661 -0.697811 -0.135178 5 6 0 3.146693 0.697728 -0.134868 6 6 0 1.938192 1.409564 -0.157182 7 1 0 1.943865 -2.497954 -0.157091 8 1 0 4.089993 -1.242434 -0.114998 9 1 0 4.090049 1.242299 -0.114446 10 1 0 1.943978 2.497935 -0.155981 11 16 0 -1.740693 0.000005 0.156851 12 8 0 -2.112905 -0.000298 1.553939 13 8 0 -2.784579 0.000251 -0.844521 14 6 0 -0.615235 -1.344404 -0.153201 15 1 0 -0.685080 -2.140851 0.615604 16 1 0 -0.834595 -1.868504 -1.106258 17 6 0 -0.615174 1.344500 -0.152604 18 1 0 -0.684983 2.140608 0.616555 19 1 0 -0.834511 1.869033 -1.105427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420074 0.000000 3 C 2.437782 1.392619 0.000000 4 C 2.793556 2.412920 1.402741 0.000000 5 C 2.412920 2.793556 2.429384 1.395539 0.000000 6 C 1.392619 2.437782 2.819145 2.429384 1.402741 7 H 3.428574 2.158839 1.088388 2.165113 3.414626 8 H 3.882984 3.398391 2.158771 1.089448 2.157415 9 H 3.398391 3.882984 3.415423 2.157415 1.089448 10 H 2.158839 3.428574 3.907521 3.414626 2.165113 11 S 2.595584 2.595584 3.952173 4.945550 4.945550 12 O 3.404372 3.404372 4.618120 5.568005 5.568005 13 O 3.651962 3.651962 4.976260 6.014156 6.014156 14 C 2.458021 1.491116 2.554199 3.817103 4.280507 15 H 3.280619 2.163902 2.830926 4.162725 4.827341 16 H 3.159451 2.162072 2.966169 4.261915 4.835266 17 C 1.491116 2.458021 3.755575 4.280507 3.817103 18 H 2.163902 3.280619 4.481539 4.827341 4.162725 19 H 2.162072 3.159451 4.397138 4.835266 4.261915 6 7 8 9 10 6 C 0.000000 7 H 3.907521 0.000000 8 H 3.415423 2.486759 0.000000 9 H 2.158771 4.312473 2.484733 0.000000 10 H 1.088388 4.995889 4.312473 2.486759 0.000000 11 S 3.952173 4.462547 5.967785 5.967785 4.462547 12 O 4.618120 5.061945 6.542492 6.542492 5.061945 13 O 4.976260 5.391824 7.023974 7.023974 5.391824 14 C 3.755575 2.807077 4.706488 5.369566 4.616617 15 H 4.481539 2.763318 4.913477 5.897503 5.387544 16 H 4.397138 3.002826 5.062226 5.908715 5.262061 17 C 2.554199 4.616617 5.369566 4.706488 2.807077 18 H 2.830926 5.387543 5.897503 4.913477 2.763318 19 H 2.966169 5.262061 5.908715 5.062226 3.002826 11 12 13 14 15 11 S 0.000000 12 O 1.445821 0.000000 13 O 1.446527 2.490734 0.000000 14 C 1.780512 2.638933 2.644253 0.000000 15 H 2.430646 2.738819 3.335293 1.109174 0.000000 16 H 2.430593 3.492981 2.713519 1.109556 1.749667 17 C 1.780512 2.638933 2.644253 2.688905 3.569692 18 H 2.430646 2.738819 3.335293 3.569692 4.281460 19 H 2.430593 3.492981 2.713519 3.358719 4.366171 16 17 18 19 16 H 0.000000 17 C 3.358719 0.000000 18 H 4.366171 1.109174 0.000000 19 H 3.737537 1.109556 1.749667 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5219478 0.6808919 0.6049032 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2439963750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000153 0.000000 0.000409 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100775853116 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.54D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.89D-06 Max=7.94D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.36D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051398 0.000009623 0.000249279 2 6 0.000051398 -0.000009738 0.000249269 3 6 0.000048924 0.000021478 -0.000064592 4 6 0.000039250 -0.000009107 -0.000401758 5 6 0.000039250 0.000009283 -0.000401764 6 6 0.000048924 -0.000021451 -0.000064607 7 1 0.000003859 0.000001904 -0.000005729 8 1 -0.000006748 0.000003383 -0.000056722 9 1 -0.000006748 -0.000003357 -0.000056728 10 1 0.000003860 -0.000001902 -0.000005734 11 16 -0.000143317 -0.000000012 0.000072674 12 8 -0.000835904 0.000000071 -0.000250661 13 8 0.000571841 0.000000104 -0.000515656 14 6 0.000047385 -0.000031085 0.000497425 15 1 0.000009607 0.000039582 0.000049657 16 1 0.000010014 -0.000019772 0.000079279 17 6 0.000047386 0.000030861 0.000497439 18 1 0.000009606 -0.000039607 0.000049643 19 1 0.000010014 0.000019740 0.000079288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000835904 RMS 0.000204335 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 = 0.021282887 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 18.07423 # 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 0.735029 0.710007 -0.166106 2 6 0 0.734997 -0.709966 -0.166421 3 6 0 1.939224 -1.409513 -0.159413 4 6 0 3.147884 -0.697822 -0.145075 5 6 0 3.147915 0.697744 -0.144765 6 6 0 1.939288 1.409496 -0.158787 7 1 0 1.944919 -2.497890 -0.158791 8 1 0 4.091333 -1.242445 -0.131550 9 1 0 4.091389 1.242318 -0.130998 10 1 0 1.945032 2.497872 -0.157682 11 16 0 -1.741600 0.000004 0.157423 12 8 0 -2.128643 -0.000297 1.550524 13 8 0 -2.774853 0.000253 -0.854958 14 6 0 -0.613837 -1.344975 -0.140915 15 1 0 -0.682495 -2.134632 0.635082 16 1 0 -0.832868 -1.877933 -1.089192 17 6 0 -0.613777 1.345065 -0.140316 18 1 0 -0.682398 2.134380 0.636032 19 1 0 -0.832783 1.878455 -1.088356 --------------------------------------------------------------------- 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 1.395567 0.000000 6 C 1.392687 2.437723 2.819008 2.429337 1.402699 7 H 3.428482 2.158851 1.088392 2.165077 3.414597 8 H 3.883045 3.398491 2.158764 1.089447 2.157440 9 H 3.398491 3.883045 3.415381 2.157440 1.089447 10 H 2.158851 3.428482 3.907390 3.414597 2.165077 11 S 2.596626 2.596626 3.954187 4.948284 4.948284 12 O 3.413498 3.413498 4.632205 5.585994 5.585995 13 O 3.646579 3.646580 4.969281 6.005835 6.005835 14 C 2.458257 1.491053 2.553944 3.816984 4.280595 15 H 3.277689 2.163646 2.833802 4.164717 4.827272 16 H 3.163514 2.161909 2.961149 4.257981 4.834531 17 C 1.491053 2.458257 3.755779 4.280595 3.816984 18 H 2.163646 3.277689 4.479376 4.827272 4.164717 19 H 2.161909 3.163514 4.399738 4.834531 4.257981 6 7 8 9 10 6 C 0.000000 7 H 3.907390 0.000000 8 H 3.415381 2.486761 0.000000 9 H 2.158764 4.312455 2.484763 0.000000 10 H 1.088392 4.995762 4.312455 2.486761 0.000000 11 S 3.954187 4.464290 5.970787 5.970787 4.464290 12 O 4.632205 5.074804 6.562043 6.562043 5.074805 13 O 4.969281 5.385314 7.015136 7.015136 5.385314 14 C 3.755779 2.806558 4.706297 5.369669 4.616878 15 H 4.479377 2.768663 4.916621 5.897512 5.384465 16 H 4.399737 2.994343 5.056548 5.907826 5.266128 17 C 2.553944 4.616878 5.369669 4.706297 2.806558 18 H 2.833802 5.384465 5.897511 4.916621 2.768663 19 H 2.961149 5.266129 5.907826 5.056548 2.994342 11 12 13 14 15 11 S 0.000000 12 O 1.445868 0.000000 13 O 1.446557 2.490769 0.000000 14 C 1.780399 2.638894 2.643763 0.000000 15 H 2.430336 2.735830 3.340047 1.109253 0.000000 16 H 2.430327 3.488933 2.711781 1.109616 1.749751 17 C 1.780399 2.638894 2.643763 2.690040 3.565705 18 H 2.430336 2.735830 3.340047 3.565705 4.269011 19 H 2.430327 3.488933 2.711781 3.366910 4.370090 16 17 18 19 16 H 0.000000 17 C 3.366909 0.000000 18 H 4.370090 1.109253 0.000000 19 H 3.756388 1.109616 1.749751 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5226088 0.6803011 0.6043299 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2098161910 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000146 0.000000 0.000413 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100879108304 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.53D-05 Max=3.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.86D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047910 0.000009947 0.000232158 2 6 0.000047908 -0.000010050 0.000232162 3 6 0.000042912 0.000021102 -0.000060659 4 6 0.000030683 -0.000008998 -0.000374752 5 6 0.000030683 0.000009162 -0.000374726 6 6 0.000042910 -0.000021077 -0.000060657 7 1 0.000003377 0.000001874 -0.000005378 8 1 -0.000007594 0.000003362 -0.000052825 9 1 -0.000007595 -0.000003339 -0.000052819 10 1 0.000003377 -0.000001872 -0.000005370 11 16 -0.000130770 -0.000000014 0.000067936 12 8 -0.000774419 0.000000081 -0.000247498 13 8 0.000547018 0.000000088 -0.000472187 14 6 0.000043233 -0.000028419 0.000466212 15 1 0.000008998 0.000038760 0.000044971 16 1 0.000009569 -0.000017204 0.000076128 17 6 0.000043235 0.000028211 0.000466223 18 1 0.000008993 -0.000038776 0.000044947 19 1 0.000009573 0.000017162 0.000076133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774419 RMS 0.000190923 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 = 0.022929757 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 18.31855 # 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 0.735944 0.709959 -0.159975 2 6 0 0.735911 -0.709921 -0.160290 3 6 0 1.940245 -1.409448 -0.161025 4 6 0 3.148973 -0.697833 -0.154958 5 6 0 3.149005 0.697760 -0.154648 6 6 0 1.940309 1.409432 -0.160398 7 1 0 1.945899 -2.497830 -0.160499 8 1 0 4.092494 -1.242455 -0.148067 9 1 0 4.092550 1.242335 -0.147515 10 1 0 1.946012 2.497813 -0.159388 11 16 0 -1.742447 0.000004 0.157992 12 8 0 -2.144290 -0.000295 1.546946 13 8 0 -2.764941 0.000255 -0.865291 14 6 0 -0.612450 -1.345515 -0.128591 15 1 0 -0.679918 -2.128272 0.654577 16 1 0 -0.831171 -1.887328 -1.071973 17 6 0 -0.612389 1.345599 -0.127993 18 1 0 -0.679821 2.128011 0.655523 19 1 0 -0.831086 1.887842 -1.071135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419879 0.000000 3 C 2.437668 1.392752 0.000000 4 C 2.793674 2.413098 1.402660 0.000000 5 C 2.413098 2.793674 2.429293 1.395593 0.000000 6 C 1.392752 2.437668 2.818879 2.429293 1.402660 7 H 3.428396 2.158863 1.088397 2.165042 3.414570 8 H 3.883103 3.398586 2.158756 1.089446 2.157463 9 H 3.398586 3.883103 3.415341 2.157463 1.089446 10 H 2.158863 3.428396 3.907265 3.414570 2.165042 11 S 2.597607 2.597607 3.956078 4.950849 4.950849 12 O 3.422540 3.422541 4.646106 5.603719 5.603719 13 O 3.641063 3.641063 4.962059 5.997189 5.997189 14 C 2.458479 1.490994 2.553702 3.816869 4.280677 15 H 3.274707 2.163400 2.836753 4.166762 4.827209 16 H 3.167568 2.161759 2.956171 4.254100 4.833835 17 C 1.490994 2.458479 3.755971 4.280677 3.816869 18 H 2.163400 3.274707 4.477177 4.827209 4.166762 19 H 2.161759 3.167568 4.402351 4.833835 4.254100 6 7 8 9 10 6 C 0.000000 7 H 3.907265 0.000000 8 H 3.415341 2.486763 0.000000 9 H 2.158756 4.312437 2.484791 0.000000 10 H 1.088397 4.995642 4.312437 2.486763 0.000000 11 S 3.956078 4.465927 5.973602 5.973602 4.465927 12 O 4.646106 5.087503 6.581299 6.581299 5.087503 13 O 4.962059 5.378584 7.005937 7.005937 5.378584 14 C 3.755971 2.806064 4.706113 5.369763 4.617125 15 H 4.477177 2.774136 4.919839 5.897524 5.381329 16 H 4.402351 2.985903 5.050935 5.906983 5.270201 17 C 2.553702 4.617125 5.369763 4.706113 2.806064 18 H 2.836753 5.381329 5.897524 4.919839 2.774136 19 H 2.956171 5.270201 5.906983 5.050935 2.985903 11 12 13 14 15 11 S 0.000000 12 O 1.445916 0.000000 13 O 1.446582 2.490802 0.000000 14 C 1.780293 2.638858 2.643301 0.000000 15 H 2.430046 2.732946 3.344839 1.109330 0.000000 16 H 2.430075 3.484812 2.710194 1.109672 1.749831 17 C 1.780293 2.638858 2.643301 2.691114 3.561567 18 H 2.430046 2.732946 3.344839 3.561567 4.256283 19 H 2.430074 3.484812 2.710194 3.375024 4.373797 16 17 18 19 16 H 0.000000 17 C 3.375024 0.000000 18 H 4.373797 1.109329 0.000000 19 H 3.775170 1.109672 1.749831 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5232229 0.6797471 0.6037922 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1777444755 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000140 0.000000 0.000417 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100975407169 A.U. after 12 cycles NFock= 11 Conv=0.76D-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= 30 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 0.000044524 0.000010183 0.000215458 2 6 0.000044525 -0.000010284 0.000215442 3 6 0.000037410 0.000020748 -0.000056714 4 6 0.000022827 -0.000008961 -0.000348215 5 6 0.000022827 0.000009115 -0.000348233 6 6 0.000037412 -0.000020725 -0.000056724 7 1 0.000002930 0.000001846 -0.000005013 8 1 -0.000008358 0.000003346 -0.000048995 9 1 -0.000008356 -0.000003322 -0.000049004 10 1 0.000002931 -0.000001844 -0.000005022 11 16 -0.000119097 -0.000000008 0.000063313 12 8 -0.000714351 0.000000065 -0.000243360 13 8 0.000521317 0.000000085 -0.000430002 14 6 0.000039191 -0.000025909 0.000435265 15 1 0.000008390 0.000037872 0.000040323 16 1 0.000009149 -0.000014657 0.000072942 17 6 0.000039192 0.000025710 0.000435275 18 1 0.000008390 -0.000037893 0.000040315 19 1 0.000009147 0.000014634 0.000072950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714351 RMS 0.000177758 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 = 0.024780510 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 18.56286 # 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 0.736837 0.709913 -0.153859 2 6 0 0.736805 -0.709878 -0.154174 3 6 0 1.941191 -1.409387 -0.162642 4 6 0 3.149930 -0.697844 -0.164826 5 6 0 3.149962 0.697774 -0.164516 6 6 0 1.941254 1.409371 -0.162016 7 1 0 1.946804 -2.497773 -0.162209 8 1 0 4.093475 -1.242464 -0.164551 9 1 0 4.093532 1.242352 -0.163999 10 1 0 1.946917 2.497757 -0.161100 11 16 0 -1.743236 0.000004 0.158557 12 8 0 -2.159842 -0.000294 1.543205 13 8 0 -2.754843 0.000257 -0.875518 14 6 0 -0.611074 -1.346024 -0.116233 15 1 0 -0.677349 -2.121773 0.674079 16 1 0 -0.829504 -1.896684 -1.054608 17 6 0 -0.611013 1.346103 -0.115634 18 1 0 -0.677253 2.121504 0.675023 19 1 0 -0.829419 1.897191 -1.053764 --------------------------------------------------------------------- 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 H 3.428314 2.158873 1.088400 2.165009 3.414545 8 H 3.883157 3.398675 2.158749 1.089445 2.157485 9 H 3.398675 3.883157 3.415303 2.157485 1.089445 10 H 2.158873 3.428314 3.907148 3.414545 2.165009 11 S 2.598526 2.598526 3.957847 4.953246 4.953246 12 O 3.431497 3.431497 4.659821 5.621177 5.621177 13 O 3.635414 3.635414 4.954596 5.988220 5.988220 14 C 2.458689 1.490939 2.553473 3.816759 4.280751 15 H 3.271673 2.163165 2.839779 4.168861 4.827152 16 H 3.171612 2.161623 2.951239 4.250274 4.833180 17 C 1.490939 2.458689 3.756152 4.280751 3.816759 18 H 2.163165 3.271673 4.474943 4.827151 4.168861 19 H 2.161623 3.171612 4.404978 4.833180 4.250274 6 7 8 9 10 6 C 0.000000 7 H 3.907148 0.000000 8 H 3.415303 2.486765 0.000000 9 H 2.158749 4.312421 2.484817 0.000000 10 H 1.088400 4.995530 4.312421 2.486765 0.000000 11 S 3.957847 4.467458 5.976230 5.976230 4.467458 12 O 4.659821 5.100038 6.600257 6.600258 5.100038 13 O 4.954596 5.371634 6.996378 6.996377 5.371634 14 C 3.756152 2.805598 4.705937 5.369849 4.617356 15 H 4.474944 2.779736 4.923134 5.897543 5.378137 16 H 4.404977 2.977511 5.045387 5.906184 5.274276 17 C 2.553473 4.617356 5.369849 4.705937 2.805598 18 H 2.839779 5.378136 5.897543 4.923134 2.779737 19 H 2.951239 5.274276 5.906185 5.045387 2.977511 11 12 13 14 15 11 S 0.000000 12 O 1.445963 0.000000 13 O 1.446604 2.490833 0.000000 14 C 1.780194 2.638827 2.642865 0.000000 15 H 2.429777 2.730172 3.349664 1.109402 0.000000 16 H 2.429836 3.480621 2.708761 1.109723 1.749907 17 C 1.780194 2.638827 2.642865 2.692127 3.557276 18 H 2.429777 2.730172 3.349664 3.557276 4.243277 19 H 2.429836 3.480621 2.708761 3.383057 4.377286 16 17 18 19 16 H 0.000000 17 C 3.383057 0.000000 18 H 4.377286 1.109402 0.000000 19 H 3.793875 1.109723 1.749907 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5237911 0.6792297 0.6032900 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1477776371 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000134 0.000000 0.000421 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101064861997 A.U. after 12 cycles NFock= 11 Conv=0.83D-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 0.000041304 0.000010441 0.000199106 2 6 0.000041301 -0.000010527 0.000199125 3 6 0.000032301 0.000020417 -0.000052772 4 6 0.000015723 -0.000008899 -0.000322207 5 6 0.000015723 0.000009042 -0.000322179 6 6 0.000032297 -0.000020394 -0.000052779 7 1 0.000002518 0.000001819 -0.000004669 8 1 -0.000009041 0.000003327 -0.000045258 9 1 -0.000009042 -0.000003308 -0.000045251 10 1 0.000002517 -0.000001818 -0.000004660 11 16 -0.000108353 -0.000000016 0.000058788 12 8 -0.000655642 0.000000075 -0.000238324 13 8 0.000494835 0.000000075 -0.000388994 14 6 0.000035240 -0.000023528 0.000404570 15 1 0.000007794 0.000036932 0.000035744 16 1 0.000008744 -0.000012167 0.000069728 17 6 0.000035243 0.000023348 0.000404583 18 1 0.000007790 -0.000036946 0.000035718 19 1 0.000008747 0.000012126 0.000069733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655642 RMS 0.000164828 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 = 0.026889129 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 18.80718 # 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 0.737709 0.709870 -0.147758 2 6 0 0.737677 -0.709837 -0.148073 3 6 0 1.942060 -1.409330 -0.164266 4 6 0 3.150755 -0.697853 -0.174680 5 6 0 3.150786 0.697788 -0.174370 6 6 0 1.942124 1.409315 -0.163640 7 1 0 1.947636 -2.497720 -0.163926 8 1 0 4.094278 -1.242473 -0.181003 9 1 0 4.094335 1.242368 -0.180450 10 1 0 1.947749 2.497705 -0.162815 11 16 0 -1.743966 0.000004 0.159120 12 8 0 -2.175298 -0.000293 1.539301 13 8 0 -2.744562 0.000259 -0.885638 14 6 0 -0.609708 -1.346501 -0.103842 15 1 0 -0.674790 -2.115136 0.693584 16 1 0 -0.827867 -1.905997 -1.037096 17 6 0 -0.609648 1.346574 -0.103244 18 1 0 -0.674694 2.114858 0.694524 19 1 0 -0.827780 1.906495 -1.036249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419707 0.000000 3 C 2.437569 1.392872 0.000000 4 C 2.793778 2.413254 1.402587 0.000000 5 C 2.413254 2.793778 2.429212 1.395641 0.000000 6 C 1.392872 2.437569 2.818646 2.429212 1.402587 7 H 3.428238 2.158883 1.088404 2.164979 3.414521 8 H 3.883208 3.398758 2.158742 1.089444 2.157506 9 H 3.398758 3.883208 3.415267 2.157506 1.089444 10 H 2.158883 3.428238 3.907039 3.414521 2.164979 11 S 2.599384 2.599384 3.959494 4.955474 4.955474 12 O 3.440364 3.440365 4.673346 5.638365 5.638365 13 O 3.629632 3.629632 4.946893 5.978928 5.978928 14 C 2.458886 1.490887 2.553257 3.816654 4.280819 15 H 3.268588 2.162941 2.842881 4.171015 4.827103 16 H 3.175643 2.161501 2.946354 4.246504 4.832563 17 C 1.490887 2.458886 3.756321 4.280819 3.816654 18 H 2.162941 3.268588 4.472676 4.827103 4.171015 19 H 2.161501 3.175642 4.407614 4.832563 4.246504 6 7 8 9 10 6 C 0.000000 7 H 3.907039 0.000000 8 H 3.415267 2.486767 0.000000 9 H 2.158742 4.312406 2.484841 0.000000 10 H 1.088404 4.995425 4.312406 2.486768 0.000000 11 S 3.959494 4.468882 5.978673 5.978673 4.468882 12 O 4.673346 5.112407 6.618916 6.618916 5.112407 13 O 4.946893 5.364465 6.986461 6.986461 5.364466 14 C 3.756321 2.805160 4.705770 5.369928 4.617573 15 H 4.472676 2.785464 4.926505 5.897569 5.374888 16 H 4.407615 2.969171 5.039908 5.905430 5.278351 17 C 2.553257 4.617573 5.369928 4.705770 2.805160 18 H 2.842881 5.374889 5.897569 4.926505 2.785464 19 H 2.946354 5.278351 5.905430 5.039908 2.969171 11 12 13 14 15 11 S 0.000000 12 O 1.446011 0.000000 13 O 1.446621 2.490862 0.000000 14 C 1.780103 2.638800 2.642455 0.000000 15 H 2.429528 2.727512 3.354519 1.109471 0.000000 16 H 2.429611 3.476363 2.707484 1.109771 1.749979 17 C 1.780103 2.638800 2.642455 2.693075 3.552832 18 H 2.429528 2.727512 3.354519 3.552832 4.229994 19 H 2.429611 3.476363 2.707484 3.391005 4.380553 16 17 18 19 16 H 0.000000 17 C 3.391005 0.000000 18 H 4.380553 1.109471 0.000000 19 H 3.812491 1.109771 1.749979 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5243145 0.6787490 0.6028234 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1199155473 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000127 0.000000 0.000425 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101147578539 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=1.32D-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 0.000038217 0.000010665 0.000183138 2 6 0.000038219 -0.000010751 0.000183122 3 6 0.000027603 0.000020106 -0.000048842 4 6 0.000009329 -0.000008846 -0.000296610 5 6 0.000009329 0.000008978 -0.000296625 6 6 0.000027605 -0.000020087 -0.000048849 7 1 0.000002139 0.000001795 -0.000004305 8 1 -0.000009648 0.000003312 -0.000041576 9 1 -0.000009646 -0.000003292 -0.000041584 10 1 0.000002139 -0.000001793 -0.000004312 11 16 -0.000098501 -0.000000002 0.000054309 12 8 -0.000598271 0.000000058 -0.000232322 13 8 0.000467558 0.000000065 -0.000349164 14 6 0.000031407 -0.000021310 0.000374131 15 1 0.000007196 0.000035927 0.000031201 16 1 0.000008362 -0.000009693 0.000066477 17 6 0.000031408 0.000021140 0.000374140 18 1 0.000007195 -0.000035943 0.000031193 19 1 0.000008361 0.000009672 0.000066480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598271 RMS 0.000152122 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 = 0.029302436 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 19.05149 # 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 0.738559 0.709829 -0.141670 2 6 0 0.738527 -0.709800 -0.141985 3 6 0 1.942853 -1.409277 -0.165895 4 6 0 3.151447 -0.697862 -0.184520 5 6 0 3.151479 0.697801 -0.184210 6 6 0 1.942917 1.409263 -0.165268 7 1 0 1.948392 -2.497671 -0.165644 8 1 0 4.094904 -1.242480 -0.197422 9 1 0 4.094960 1.242383 -0.196870 10 1 0 1.948506 2.497656 -0.164535 11 16 0 -1.744637 0.000004 0.159679 12 8 0 -2.190654 -0.000292 1.535234 13 8 0 -2.734099 0.000261 -0.895649 14 6 0 -0.608354 -1.346945 -0.091422 15 1 0 -0.672243 -2.108363 0.713084 16 1 0 -0.826257 -1.915259 -1.019444 17 6 0 -0.608293 1.347013 -0.090823 18 1 0 -0.672147 2.108076 0.714022 19 1 0 -0.826170 1.915750 -1.018592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419629 0.000000 3 C 2.437524 1.392926 0.000000 4 C 2.793825 2.413324 1.402554 0.000000 5 C 2.413324 2.793825 2.429175 1.395664 0.000000 6 C 1.392926 2.437524 2.818541 2.429175 1.402554 7 H 3.428167 2.158893 1.088408 2.164950 3.414499 8 H 3.883255 3.398836 2.158735 1.089443 2.157526 9 H 3.398836 3.883255 3.415234 2.157526 1.089443 10 H 2.158893 3.428167 3.906938 3.414499 2.164950 11 S 2.600179 2.600179 3.961017 4.957533 4.957533 12 O 3.449141 3.449141 4.686679 5.655281 5.655281 13 O 3.623718 3.623718 4.938950 5.969316 5.969316 14 C 2.459070 1.490839 2.553055 3.816554 4.280881 15 H 3.265451 2.162728 2.846059 4.173225 4.827063 16 H 3.179658 2.161392 2.941519 4.242792 4.831985 17 C 1.490839 2.459070 3.756478 4.280881 3.816554 18 H 2.162728 3.265451 4.470375 4.827063 4.173225 19 H 2.161392 3.179658 4.410260 4.831985 4.242792 6 7 8 9 10 6 C 0.000000 7 H 3.906938 0.000000 8 H 3.415234 2.486770 0.000000 9 H 2.158735 4.312392 2.484863 0.000000 10 H 1.088408 4.995327 4.312392 2.486770 0.000000 11 S 3.961018 4.470200 5.980930 5.980930 4.470200 12 O 4.686680 5.124607 6.637271 6.637271 5.124607 13 O 4.938950 5.357079 6.976189 6.976189 5.357079 14 C 3.756478 2.804752 4.705612 5.370000 4.617774 15 H 4.470375 2.791317 4.929955 5.897604 5.371587 16 H 4.410259 2.960888 5.034498 5.904719 5.282423 17 C 2.553055 4.617774 5.370000 4.705612 2.804752 18 H 2.846059 5.371587 5.897604 4.929955 2.791318 19 H 2.941519 5.282424 5.904719 5.034498 2.960887 11 12 13 14 15 11 S 0.000000 12 O 1.446058 0.000000 13 O 1.446634 2.490888 0.000000 14 C 1.780018 2.638780 2.642070 0.000000 15 H 2.429300 2.724971 3.359400 1.109535 0.000000 16 H 2.429400 3.472039 2.706364 1.109814 1.750046 17 C 1.780018 2.638780 2.642070 2.693959 3.548236 18 H 2.429300 2.724971 3.359400 3.548236 4.216438 19 H 2.429400 3.472039 2.706364 3.398863 4.383592 16 17 18 19 16 H 0.000000 17 C 3.398862 0.000000 18 H 4.383592 1.109535 0.000000 19 H 3.831009 1.109814 1.750046 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5247943 0.6783048 0.6023922 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0941563759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000121 0.000000 0.000428 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101223655796 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 0.000035308 0.000010935 0.000167459 2 6 0.000035307 -0.000011009 0.000167466 3 6 0.000023254 0.000019822 -0.000044908 4 6 0.000003657 -0.000008742 -0.000271484 5 6 0.000003658 0.000008863 -0.000271462 6 6 0.000023251 -0.000019803 -0.000044914 7 1 0.000001795 0.000001772 -0.000003957 8 1 -0.000010177 0.000003296 -0.000037979 9 1 -0.000010179 -0.000003279 -0.000037973 10 1 0.000001794 -0.000001771 -0.000003952 11 16 -0.000089485 -0.000000019 0.000049901 12 8 -0.000542193 0.000000072 -0.000225398 13 8 0.000439485 0.000000062 -0.000310475 14 6 0.000027658 -0.000019226 0.000343924 15 1 0.000006610 0.000034866 0.000026728 16 1 0.000007993 -0.000007281 0.000063192 17 6 0.000027660 0.000019074 0.000343931 18 1 0.000006607 -0.000034877 0.000026705 19 1 0.000007995 0.000007244 0.000063195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542193 RMS 0.000139628 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 = 0.032097362 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 19.29581 # 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 0.739388 0.709792 -0.135594 2 6 0 0.739356 -0.709765 -0.135909 3 6 0 1.943570 -1.409229 -0.167527 4 6 0 3.152008 -0.697870 -0.194346 5 6 0 3.152039 0.697814 -0.194035 6 6 0 1.943634 1.409215 -0.166900 7 1 0 1.949075 -2.497626 -0.167366 8 1 0 4.095352 -1.242487 -0.213812 9 1 0 4.095408 1.242396 -0.213259 10 1 0 1.949188 2.497612 -0.166255 11 16 0 -1.745250 0.000004 0.160234 12 8 0 -2.205909 -0.000290 1.531004 13 8 0 -2.723456 0.000263 -0.905548 14 6 0 -0.607012 -1.347356 -0.078973 15 1 0 -0.669708 -2.101454 0.732575 16 1 0 -0.824674 -1.924468 -1.001652 17 6 0 -0.606951 1.347419 -0.078375 18 1 0 -0.669613 2.101158 0.733508 19 1 0 -0.824587 1.924950 -1.000797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419558 0.000000 3 C 2.437483 1.392976 0.000000 4 C 2.793868 2.413389 1.402523 0.000000 5 C 2.413389 2.793868 2.429142 1.395684 0.000000 6 C 1.392976 2.437483 2.818444 2.429142 1.402523 7 H 3.428102 2.158901 1.088411 2.164924 3.414479 8 H 3.883298 3.398907 2.158729 1.089442 2.157544 9 H 3.398907 3.883298 3.415203 2.157544 1.089442 10 H 2.158901 3.428102 3.906845 3.414479 2.164924 11 S 2.600911 2.600911 3.962418 4.959424 4.959424 12 O 3.457823 3.457823 4.699818 5.671924 5.671923 13 O 3.617672 3.617672 4.930768 5.959385 5.959385 14 C 2.459239 1.490795 2.552868 3.816460 4.280937 15 H 3.262265 2.162527 2.849313 4.175493 4.827034 16 H 3.183657 2.161297 2.936735 4.239137 4.831445 17 C 1.490795 2.459239 3.756622 4.280937 3.816460 18 H 2.162527 3.262265 4.468043 4.827034 4.175493 19 H 2.161296 3.183657 4.412911 4.831444 4.239137 6 7 8 9 10 6 C 0.000000 7 H 3.906845 0.000000 8 H 3.415203 2.486772 0.000000 9 H 2.158729 4.312379 2.484883 0.000000 10 H 1.088411 4.995237 4.312379 2.486772 0.000000 11 S 3.962418 4.471410 5.983003 5.983003 4.471410 12 O 4.699818 5.136636 6.655323 6.655322 5.136636 13 O 4.930768 5.349477 6.965563 6.965563 5.349477 14 C 3.756622 2.804373 4.705465 5.370065 4.617960 15 H 4.468043 2.797297 4.933485 5.897649 5.368232 16 H 4.412911 2.952664 5.029159 5.904050 5.286491 17 C 2.552868 4.617960 5.370065 4.705465 2.804373 18 H 2.849312 5.368232 5.897650 4.933485 2.797297 19 H 2.936735 5.286491 5.904049 5.029159 2.952664 11 12 13 14 15 11 S 0.000000 12 O 1.446105 0.000000 13 O 1.446644 2.490912 0.000000 14 C 1.779940 2.638766 2.641712 0.000000 15 H 2.429092 2.722552 3.364303 1.109596 0.000000 16 H 2.429204 3.467653 2.705402 1.109852 1.750109 17 C 1.779940 2.638766 2.641711 2.694775 3.543487 18 H 2.429092 2.722552 3.364303 3.543487 4.202612 19 H 2.429204 3.467654 2.705402 3.406624 4.386399 16 17 18 19 16 H 0.000000 17 C 3.406624 0.000000 18 H 4.386399 1.109596 0.000000 19 H 3.849419 1.109852 1.750109 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5252314 0.6778971 0.6019964 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0704972144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000115 0.000000 0.000432 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101293185872 A.U. after 12 cycles NFock= 11 Conv=0.76D-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 0.000032523 0.000011157 0.000152114 2 6 0.000032523 -0.000011229 0.000152096 3 6 0.000019327 0.000019558 -0.000040995 4 6 -0.000001352 -0.000008669 -0.000246724 5 6 -0.000001352 0.000008778 -0.000246743 6 6 0.000019328 -0.000019541 -0.000041005 7 1 0.000001481 0.000001752 -0.000003597 8 1 -0.000010638 0.000003283 -0.000034424 9 1 -0.000010637 -0.000003266 -0.000034433 10 1 0.000001482 -0.000001750 -0.000003603 11 16 -0.000081345 0.000000002 0.000045634 12 8 -0.000487337 0.000000050 -0.000217638 13 8 0.000410647 0.000000048 -0.000272882 14 6 0.000024007 -0.000017301 0.000313931 15 1 0.000006027 0.000033744 0.000022295 16 1 0.000007643 -0.000004892 0.000059873 17 6 0.000024007 0.000017158 0.000313940 18 1 0.000006026 -0.000033756 0.000022287 19 1 0.000007642 0.000004873 0.000059875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487337 RMS 0.000127339 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 = 0.035379161 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 19.54013 # 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 0.740194 0.709758 -0.129529 2 6 0 0.740162 -0.709734 -0.129844 3 6 0 1.944210 -1.409184 -0.169161 4 6 0 3.152436 -0.697878 -0.204157 5 6 0 3.152468 0.697826 -0.203847 6 6 0 1.944274 1.409171 -0.168535 7 1 0 1.949682 -2.497584 -0.169088 8 1 0 4.095623 -1.242493 -0.230172 9 1 0 4.095679 1.242409 -0.229620 10 1 0 1.949795 2.497571 -0.167979 11 16 0 -1.745804 0.000004 0.160785 12 8 0 -2.221058 -0.000289 1.526612 13 8 0 -2.712634 0.000265 -0.915334 14 6 0 -0.605681 -1.347733 -0.066499 15 1 0 -0.667189 -2.094411 0.752048 16 1 0 -0.823117 -1.933618 -0.983728 17 6 0 -0.605620 1.347790 -0.065900 18 1 0 -0.667094 2.094107 0.752979 19 1 0 -0.823030 1.934092 -0.982868 --------------------------------------------------------------------- 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 H 3.428042 2.158909 1.088414 2.164900 3.414461 8 H 3.883338 3.398973 2.158723 1.089441 2.157561 9 H 3.398973 3.883338 3.415175 2.157561 1.089441 10 H 2.158909 3.428042 3.906759 3.414461 2.164900 11 S 2.601580 2.601580 3.963695 4.961147 4.961147 12 O 3.466408 3.466408 4.712759 5.688289 5.688289 13 O 3.611494 3.611494 4.922349 5.949137 5.949137 14 C 2.459394 1.490754 2.552696 3.816373 4.280988 15 H 3.259029 2.162337 2.852642 4.177819 4.827018 16 H 3.187637 2.161215 2.932005 4.235542 4.830941 17 C 1.490754 2.459394 3.756754 4.280988 3.816373 18 H 2.162337 3.259029 4.465680 4.827018 4.177819 19 H 2.161215 3.187638 4.415567 4.830941 4.235542 6 7 8 9 10 6 C 0.000000 7 H 3.906759 0.000000 8 H 3.415175 2.486774 0.000000 9 H 2.158723 4.312368 2.484902 0.000000 10 H 1.088414 4.995155 4.312368 2.486774 0.000000 11 S 3.963695 4.472514 5.984890 5.984890 4.472514 12 O 4.712759 5.148491 6.673067 6.673067 5.148491 13 O 4.922349 5.341660 6.954585 6.954585 5.341660 14 C 3.756754 2.804026 4.705329 5.370124 4.618129 15 H 4.465681 2.803401 4.937094 5.897708 5.364826 16 H 4.415567 2.944506 5.023893 5.903421 5.290550 17 C 2.552696 4.618129 5.370124 4.705329 2.804026 18 H 2.852643 5.364825 5.897708 4.937094 2.803401 19 H 2.932004 5.290551 5.903422 5.023893 2.944505 11 12 13 14 15 11 S 0.000000 12 O 1.446150 0.000000 13 O 1.446649 2.490934 0.000000 14 C 1.779869 2.638760 2.641377 0.000000 15 H 2.428904 2.720258 3.369225 1.109653 0.000000 16 H 2.429023 3.463208 2.704599 1.109887 1.750168 17 C 1.779869 2.638760 2.641377 2.695523 3.538584 18 H 2.428904 2.720258 3.369225 3.538584 4.188518 19 H 2.429023 3.463208 2.704599 3.414286 4.388970 16 17 18 19 16 H 0.000000 17 C 3.414286 0.000000 18 H 4.388970 1.109653 0.000000 19 H 3.867710 1.109887 1.750168 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5256267 0.6775258 0.6016359 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0489403437 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000109 0.000000 0.000435 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101356253901 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.46D-05 Max=3.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.76D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.20D-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 0.000011376 0.000137016 2 6 0.000029881 -0.000011436 0.000137017 3 6 0.000015779 0.000019317 -0.000037085 4 6 -0.000005699 -0.000008589 -0.000222376 5 6 -0.000005698 0.000008690 -0.000222352 6 6 0.000015776 -0.000019300 -0.000037093 7 1 0.000001202 0.000001732 -0.000003258 8 1 -0.000011025 0.000003268 -0.000030944 9 1 -0.000011027 -0.000003254 -0.000030940 10 1 0.000001201 -0.000001731 -0.000003253 11 16 -0.000073938 -0.000000018 0.000041448 12 8 -0.000433712 0.000000066 -0.000208899 13 8 0.000380959 0.000000047 -0.000236440 14 6 0.000020451 -0.000015532 0.000284141 15 1 0.000005455 0.000032565 0.000017930 16 1 0.000007303 -0.000002565 0.000056516 17 6 0.000020452 0.000015407 0.000284147 18 1 0.000005453 -0.000032572 0.000017909 19 1 0.000007305 0.000002531 0.000056517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433712 RMS 0.000115241 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 = 0.039268418 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 19.78444 # 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 0.740978 0.709727 -0.123474 2 6 0 0.740945 -0.709705 -0.123789 3 6 0 1.944773 -1.409144 -0.170799 4 6 0 3.152733 -0.697884 -0.213955 5 6 0 3.152765 0.697836 -0.213644 6 6 0 1.944837 1.409132 -0.170172 7 1 0 1.950215 -2.497546 -0.170813 8 1 0 4.095717 -1.242497 -0.246505 9 1 0 4.095773 1.242421 -0.245952 10 1 0 1.950328 2.497534 -0.169702 11 16 0 -1.746299 0.000004 0.161332 12 8 0 -2.236100 -0.000288 1.522058 13 8 0 -2.701636 0.000267 -0.925006 14 6 0 -0.604362 -1.348075 -0.054001 15 1 0 -0.664686 -2.087237 0.771499 16 1 0 -0.821586 -1.942704 -0.965673 17 6 0 -0.604301 1.348127 -0.053402 18 1 0 -0.664592 2.086924 0.772426 19 1 0 -0.821498 1.943170 -0.964810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419432 0.000000 3 C 2.437412 1.393063 0.000000 4 C 2.793944 2.413502 1.402469 0.000000 5 C 2.413502 2.793944 2.429083 1.395720 0.000000 6 C 1.393063 2.437412 2.818275 2.429083 1.402469 7 H 3.427987 2.158916 1.088416 2.164878 3.414445 8 H 3.883374 3.399032 2.158718 1.089441 2.157576 9 H 3.399032 3.883374 3.415150 2.157576 1.089441 10 H 2.158916 3.427987 3.906682 3.414445 2.164878 11 S 2.602185 2.602185 3.964848 4.962702 4.962702 12 O 3.474894 3.474894 4.725499 5.704377 5.704376 13 O 3.605187 3.605187 4.913693 5.938573 5.938573 14 C 2.459535 1.490717 2.552540 3.816294 4.281033 15 H 3.255744 2.162159 2.856049 4.180205 4.827015 16 H 3.191597 2.161147 2.927329 4.232006 4.830473 17 C 1.490717 2.459535 3.756874 4.281033 3.816294 18 H 2.162159 3.255744 4.463289 4.827015 4.180205 19 H 2.161147 3.191597 4.418225 4.830472 4.232006 6 7 8 9 10 6 C 0.000000 7 H 3.906682 0.000000 8 H 3.415150 2.486776 0.000000 9 H 2.158718 4.312357 2.484919 0.000000 10 H 1.088416 4.995080 4.312357 2.486776 0.000000 11 S 3.964848 4.473510 5.986593 5.986593 4.473510 12 O 4.725499 5.160170 6.690502 6.690502 5.160169 13 O 4.913694 5.333628 6.943258 6.943258 5.333629 14 C 3.756874 2.803710 4.705204 5.370176 4.618283 15 H 4.463289 2.809629 4.940785 5.897780 5.361369 16 H 4.418226 2.936415 5.018701 5.902834 5.294600 17 C 2.552540 4.618283 5.370176 4.705204 2.803710 18 H 2.856049 5.361369 5.897780 4.940785 2.809629 19 H 2.927329 5.294599 5.902833 5.018701 2.936416 11 12 13 14 15 11 S 0.000000 12 O 1.446195 0.000000 13 O 1.446651 2.490953 0.000000 14 C 1.779805 2.638762 2.641067 0.000000 15 H 2.428736 2.718095 3.374161 1.109706 0.000000 16 H 2.428857 3.458705 2.703955 1.109917 1.750221 17 C 1.779805 2.638762 2.641067 2.696202 3.533529 18 H 2.428736 2.718095 3.374161 3.533529 4.174160 19 H 2.428857 3.458705 2.703955 3.421844 4.391302 16 17 18 19 16 H 0.000000 17 C 3.421844 0.000000 18 H 4.391302 1.109706 0.000000 19 H 3.885873 1.109917 1.750221 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5259811 0.6771908 0.6013106 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0294826505 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000102 0.000000 0.000438 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101412937785 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 0.000027373 0.000011580 0.000122167 2 6 0.000027373 -0.000011637 0.000122162 3 6 0.000012609 0.000019101 -0.000033186 4 6 -0.000009403 -0.000008521 -0.000198337 5 6 -0.000009402 0.000008609 -0.000198350 6 6 0.000012611 -0.000019087 -0.000033194 7 1 0.000000952 0.000001715 -0.000002901 8 1 -0.000011345 0.000003258 -0.000027507 9 1 -0.000011344 -0.000003245 -0.000027512 10 1 0.000000954 -0.000001714 -0.000002906 11 16 -0.000067302 0.000000003 0.000037331 12 8 -0.000381258 0.000000043 -0.000199243 13 8 0.000350474 0.000000034 -0.000201057 14 6 0.000016988 -0.000013922 0.000254539 15 1 0.000004888 0.000031326 0.000013607 16 1 0.000006980 -0.000000267 0.000053122 17 6 0.000016988 0.000013807 0.000254542 18 1 0.000004888 -0.000031333 0.000013600 19 1 0.000006978 0.000000251 0.000053123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381258 RMS 0.000103329 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 = 0.043979852 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 20.02876 # 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 0.741739 0.709699 -0.117427 2 6 0 0.741707 -0.709680 -0.117743 3 6 0 1.945260 -1.409107 -0.172436 4 6 0 3.152899 -0.697890 -0.223738 5 6 0 3.152931 0.697846 -0.223428 6 6 0 1.945323 1.409096 -0.171810 7 1 0 1.950673 -2.497513 -0.172536 8 1 0 4.095635 -1.242501 -0.262810 9 1 0 4.095692 1.242433 -0.262258 10 1 0 1.950786 2.497501 -0.171426 11 16 0 -1.746736 0.000004 0.161875 12 8 0 -2.251033 -0.000286 1.517343 13 8 0 -2.690462 0.000269 -0.934562 14 6 0 -0.603055 -1.348382 -0.041482 15 1 0 -0.662202 -2.079932 0.790919 16 1 0 -0.820079 -1.951721 -0.947493 17 6 0 -0.602994 1.348428 -0.040882 18 1 0 -0.662107 2.079610 0.791844 19 1 0 -0.819991 1.952179 -0.946625 --------------------------------------------------------------------- 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 H 3.427939 2.158923 1.088419 2.164858 3.414430 8 H 3.883406 3.399085 2.158713 1.089440 2.157589 9 H 3.399085 3.883406 3.415127 2.157589 1.089440 10 H 2.158923 3.427939 3.906612 3.414430 2.164858 11 S 2.602726 2.602726 3.965878 4.964088 4.964088 12 O 3.483279 3.483279 4.738037 5.720183 5.720183 13 O 3.598750 3.598750 4.904803 5.927695 5.927695 14 C 2.459662 1.490684 2.552400 3.816222 4.281073 15 H 3.252412 2.161994 2.859531 4.182651 4.827027 16 H 3.195534 2.161093 2.922711 4.228530 4.830039 17 C 1.490684 2.459662 3.756981 4.281073 3.816222 18 H 2.161994 3.252412 4.460869 4.827027 4.182651 19 H 2.161093 3.195534 4.420885 4.830040 4.228530 6 7 8 9 10 6 C 0.000000 7 H 3.906612 0.000000 8 H 3.415127 2.486778 0.000000 9 H 2.158713 4.312348 2.484934 0.000000 10 H 1.088419 4.995013 4.312348 2.486778 0.000000 11 S 3.965878 4.474399 5.988111 5.988111 4.474399 12 O 4.738038 5.171669 6.707625 6.707625 5.171669 13 O 4.904803 5.325385 6.931583 6.931583 5.325385 14 C 3.756981 2.803427 4.705092 5.370222 4.618420 15 H 4.460869 2.815978 4.944558 5.897867 5.357864 16 H 4.420885 2.928398 5.013585 5.902284 5.298636 17 C 2.552400 4.618420 5.370222 4.705092 2.803427 18 H 2.859531 5.357864 5.897867 4.944558 2.815979 19 H 2.922711 5.298636 5.902285 5.013585 2.928398 11 12 13 14 15 11 S 0.000000 12 O 1.446239 0.000000 13 O 1.446649 2.490971 0.000000 14 C 1.779748 2.638774 2.640780 0.000000 15 H 2.428589 2.716064 3.379107 1.109755 0.000000 16 H 2.428707 3.454148 2.703472 1.109942 1.750269 17 C 1.779748 2.638774 2.640780 2.696811 3.528322 18 H 2.428589 2.716064 3.379107 3.528322 4.159543 19 H 2.428707 3.454148 2.703472 3.429293 4.393390 16 17 18 19 16 H 0.000000 17 C 3.429293 0.000000 18 H 4.393390 1.109755 0.000000 19 H 3.903900 1.109942 1.750269 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5262953 0.6768921 0.6010205 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0121225574 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000096 0.000000 0.000440 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101463308178 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 0.000011759 0.000107542 2 6 0.000024995 -0.000011806 0.000107534 3 6 0.000009827 0.000018904 -0.000029307 4 6 -0.000012480 -0.000008453 -0.000174646 5 6 -0.000012479 0.000008533 -0.000174627 6 6 0.000009823 -0.000018892 -0.000029314 7 1 0.000000735 0.000001699 -0.000002560 8 1 -0.000011596 0.000003247 -0.000024124 9 1 -0.000011598 -0.000003236 -0.000024123 10 1 0.000000734 -0.000001698 -0.000002557 11 16 -0.000061441 -0.000000017 0.000033298 12 8 -0.000329923 0.000000059 -0.000188689 13 8 0.000319196 0.000000034 -0.000166700 14 6 0.000013608 -0.000012465 0.000225100 15 1 0.000004333 0.000030028 0.000009352 16 1 0.000006664 0.000001969 0.000049691 17 6 0.000013610 0.000012365 0.000225110 18 1 0.000004330 -0.000030031 0.000009331 19 1 0.000006666 -0.000001998 0.000049690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329923 RMS 0.000091603 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 = 0.049806923 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 20.27308 # 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 0.742477 0.709674 -0.111388 2 6 0 0.742445 -0.709658 -0.111704 3 6 0 1.945669 -1.409075 -0.174074 4 6 0 3.152933 -0.697894 -0.233509 5 6 0 3.152965 0.697855 -0.233198 6 6 0 1.945733 1.409065 -0.173447 7 1 0 1.951056 -2.497483 -0.174259 8 1 0 4.095378 -1.242504 -0.279090 9 1 0 4.095434 1.242443 -0.278537 10 1 0 1.951169 2.497472 -0.173148 11 16 0 -1.747114 0.000003 0.162413 12 8 0 -2.265853 -0.000285 1.512465 13 8 0 -2.679115 0.000270 -0.944001 14 6 0 -0.601761 -1.348654 -0.028944 15 1 0 -0.659737 -2.072500 0.810306 16 1 0 -0.818596 -1.960665 -0.929190 17 6 0 -0.601700 1.348694 -0.028344 18 1 0 -0.659643 2.072170 0.811227 19 1 0 -0.818507 1.961114 -0.928319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419332 0.000000 3 C 2.437355 1.393134 0.000000 4 C 2.794004 2.413592 1.402426 0.000000 5 C 2.413592 2.794004 2.429036 1.395750 0.000000 6 C 1.393134 2.437355 2.818140 2.429036 1.402426 7 H 3.427896 2.158929 1.088421 2.164841 3.414417 8 H 3.883435 3.399132 2.158709 1.089440 2.157601 9 H 3.399132 3.883435 3.415106 2.157601 1.089440 10 H 2.158929 3.427896 3.906551 3.414417 2.164841 11 S 2.603202 2.603202 3.966783 4.965307 4.965307 12 O 3.491560 3.491560 4.750371 5.735707 5.735706 13 O 3.592185 3.592185 4.895679 5.916504 5.916504 14 C 2.459773 1.490656 2.552276 3.816158 4.281108 15 H 3.249033 2.161841 2.863088 4.185157 4.827056 16 H 3.199446 2.161053 2.918152 4.225116 4.829640 17 C 1.490656 2.459773 3.757075 4.281108 3.816158 18 H 2.161841 3.249033 4.458423 4.827056 4.185158 19 H 2.161053 3.199446 4.423543 4.829640 4.225116 6 7 8 9 10 6 C 0.000000 7 H 3.906551 0.000000 8 H 3.415106 2.486780 0.000000 9 H 2.158709 4.312340 2.484947 0.000000 10 H 1.088421 4.994955 4.312340 2.486780 0.000000 11 S 3.966783 4.475181 5.989446 5.989446 4.475181 12 O 4.750371 5.182988 6.724436 6.724436 5.182987 13 O 4.895679 5.316932 6.919563 6.919563 5.316932 14 C 3.757075 2.803177 4.704992 5.370262 4.618542 15 H 4.458423 2.822449 4.948413 5.897972 5.354312 16 H 4.423543 2.920457 5.008545 5.901774 5.302657 17 C 2.552276 4.618542 5.370262 4.704992 2.803177 18 H 2.863088 5.354312 5.897972 4.948413 2.822449 19 H 2.918152 5.302657 5.901773 5.008545 2.920457 11 12 13 14 15 11 S 0.000000 12 O 1.446282 0.000000 13 O 1.446644 2.490986 0.000000 14 C 1.779699 2.638796 2.640516 0.000000 15 H 2.428461 2.714169 3.384059 1.109799 0.000000 16 H 2.428572 3.449540 2.703150 1.109963 1.750311 17 C 1.779699 2.638796 2.640516 2.697347 3.522963 18 H 2.428461 2.714169 3.384059 3.522963 4.144670 19 H 2.428572 3.449540 2.703149 3.436629 4.395232 16 17 18 19 16 H 0.000000 17 C 3.436629 0.000000 18 H 4.395232 1.109799 0.000000 19 H 3.921779 1.109963 1.750311 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5265701 0.6766295 0.6007657 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9968618655 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000090 0.000000 0.000443 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101507428384 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 0.000022760 0.000011941 0.000093115 2 6 0.000022762 -0.000011985 0.000093114 3 6 0.000007393 0.000018732 -0.000025442 4 6 -0.000014928 -0.000008382 -0.000151212 5 6 -0.000014928 0.000008449 -0.000151222 6 6 0.000007395 -0.000018720 -0.000025457 7 1 0.000000544 0.000001687 -0.000002223 8 1 -0.000011786 0.000003238 -0.000020775 9 1 -0.000011785 -0.000003228 -0.000020778 10 1 0.000000546 -0.000001685 -0.000002226 11 16 -0.000056263 0.000000007 0.000029253 12 8 -0.000279719 0.000000034 -0.000177100 13 8 0.000287074 0.000000020 -0.000133380 14 6 0.000010325 -0.000011189 0.000195811 15 1 0.000003786 0.000028671 0.000005139 16 1 0.000006358 0.000004172 0.000046219 17 6 0.000010324 0.000011101 0.000195814 18 1 0.000003786 -0.000028675 0.000005133 19 1 0.000006356 -0.000004186 0.000046218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287074 RMS 0.000080061 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 = 0.057202781 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 20.51739 # 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 0.743193 0.709652 -0.105355 2 6 0 0.743161 -0.709639 -0.105670 3 6 0 1.946001 -1.409048 -0.175710 4 6 0 3.152836 -0.697898 -0.243265 5 6 0 3.152868 0.697864 -0.242955 6 6 0 1.946065 1.409038 -0.175084 7 1 0 1.951365 -2.497457 -0.175979 8 1 0 4.094945 -1.242506 -0.295344 9 1 0 4.095001 1.242452 -0.294793 10 1 0 1.951478 2.497447 -0.174869 11 16 0 -1.747433 0.000003 0.162947 12 8 0 -2.280558 -0.000284 1.507428 13 8 0 -2.667597 0.000272 -0.953319 14 6 0 -0.600479 -1.348889 -0.016389 15 1 0 -0.657293 -2.064943 0.829651 16 1 0 -0.817135 -1.969530 -0.910771 17 6 0 -0.600418 1.348923 -0.015789 18 1 0 -0.657200 2.064603 0.830569 19 1 0 -0.817046 1.969972 -0.909894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419291 0.000000 3 C 2.437332 1.393163 0.000000 4 C 2.794029 2.413629 1.402408 0.000000 5 C 2.413629 2.794029 2.429017 1.395762 0.000000 6 C 1.393163 2.437332 2.818085 2.429017 1.402408 7 H 3.427859 2.158933 1.088422 2.164826 3.414406 8 H 3.883459 3.399173 2.158705 1.089439 2.157612 9 H 3.399173 3.883459 3.415089 2.157612 1.089439 10 H 2.158933 3.427859 3.906498 3.414406 2.164826 11 S 2.603614 2.603614 3.967565 4.966358 4.966358 12 O 3.499736 3.499735 4.762497 5.750945 5.750945 13 O 3.585492 3.585492 4.886322 5.905003 5.905003 14 C 2.459870 1.490631 2.552168 3.816102 4.281138 15 H 3.245609 2.161700 2.866721 4.187726 4.827102 16 H 3.203332 2.161026 2.913653 4.221763 4.829274 17 C 1.490631 2.459870 3.757157 4.281138 3.816102 18 H 2.161700 3.245608 4.455952 4.827102 4.187726 19 H 2.161026 3.203332 4.426198 4.829274 4.221763 6 7 8 9 10 6 C 0.000000 7 H 3.906498 0.000000 8 H 3.415089 2.486782 0.000000 9 H 2.158705 4.312332 2.484959 0.000000 10 H 1.088422 4.994903 4.312332 2.486782 0.000000 11 S 3.967565 4.475856 5.990596 5.990596 4.475856 12 O 4.762497 5.194122 6.740930 6.740931 5.194123 13 O 4.886322 5.308269 6.907199 6.907199 5.308269 14 C 3.757157 2.802960 4.704906 5.370297 4.618646 15 H 4.455952 2.829038 4.952351 5.898096 5.350714 16 H 4.426198 2.912596 5.003582 5.901299 5.306661 17 C 2.552168 4.618646 5.370297 4.704906 2.802960 18 H 2.866721 5.350714 5.898096 4.952351 2.829038 19 H 2.913653 5.306661 5.901300 5.003582 2.912596 11 12 13 14 15 11 S 0.000000 12 O 1.446323 0.000000 13 O 1.446635 2.490999 0.000000 14 C 1.779656 2.638829 2.640275 0.000000 15 H 2.428353 2.712414 3.389014 1.109840 0.000000 16 H 2.428454 3.444884 2.702988 1.109980 1.750348 17 C 1.779656 2.638829 2.640275 2.697812 3.517454 18 H 2.428353 2.712414 3.389014 3.517454 4.129546 19 H 2.428454 3.444884 2.702988 3.443848 4.396826 16 17 18 19 16 H 0.000000 17 C 3.443848 0.000000 18 H 4.396826 1.109840 0.000000 19 H 3.939502 1.109980 1.750348 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5268058 0.6764032 0.6005459 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9836942418 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000083 0.000000 0.000445 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101545354158 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 0.000012076 0.000078855 2 6 0.000020638 -0.000012109 0.000078844 3 6 0.000005359 0.000018582 -0.000021608 4 6 -0.000016786 -0.000008340 -0.000128061 5 6 -0.000016785 0.000008398 -0.000128047 6 6 0.000005354 -0.000018574 -0.000021604 7 1 0.000000386 0.000001675 -0.000001887 8 1 -0.000011906 0.000003229 -0.000017472 9 1 -0.000011908 -0.000003221 -0.000017472 10 1 0.000000384 -0.000001674 -0.000001886 11 16 -0.000051865 -0.000000017 0.000025368 12 8 -0.000230507 0.000000053 -0.000164714 13 8 0.000254157 0.000000021 -0.000101006 14 6 0.000007108 -0.000010060 0.000166656 15 1 0.000003250 0.000027260 0.000000991 16 1 0.000006062 0.000006311 0.000042707 17 6 0.000007109 0.000009986 0.000166658 18 1 0.000003247 -0.000027258 0.000000972 19 1 0.000006063 -0.000006339 0.000042704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254157 RMS 0.000068728 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 = 0.066955094 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 20.76171 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001426 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697501 0.732882 -0.667149 2 6 0 0.697421 -0.732565 -0.667399 3 6 0 1.846320 -1.414275 -0.077775 4 6 0 2.895937 -0.725337 0.426512 5 6 0 2.896017 0.725019 0.426769 6 6 0 1.846475 1.414254 -0.077267 7 1 0 1.828226 -2.504153 -0.078244 8 1 0 3.763500 -1.231702 0.848512 9 1 0 3.763643 1.231137 0.848934 10 1 0 1.828511 2.504133 -0.077368 11 16 0 -1.775483 0.000056 0.359261 12 8 0 -1.377162 -0.000609 1.724190 13 8 0 -3.084248 0.000030 -0.202176 14 6 0 -0.429387 -1.421582 -1.023863 15 1 0 -0.543981 -2.475629 -0.798903 16 1 0 -1.142288 -1.088750 -1.772706 17 6 0 -0.429209 1.422155 -1.023376 18 1 0 -0.543762 2.476097 -0.797934 19 1 0 -1.142155 1.089704 -1.772339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465447 0.000000 3 C 2.505481 1.460258 0.000000 4 C 2.855805 2.455640 1.353011 0.000000 5 C 2.455645 2.855797 2.435777 1.450357 0.000000 6 C 1.460264 2.505476 2.828530 2.435778 1.353010 7 H 3.479044 2.182739 1.090028 2.135174 3.438425 8 H 3.944258 3.456582 2.137035 1.089566 2.181548 9 H 3.456587 3.944250 3.396045 2.181546 1.089566 10 H 2.182740 3.479039 3.918449 3.438426 2.135175 11 S 2.776004 2.775972 3.912645 4.727883 4.727900 12 O 3.249729 3.249516 3.954285 4.524220 4.524367 13 O 3.880064 3.879968 5.130910 6.056734 6.056794 14 C 2.457405 1.368031 2.464544 3.694066 4.215512 15 H 3.442845 2.143979 2.712938 4.049469 4.855925 16 H 2.815213 2.175570 3.451165 4.612580 4.943214 17 C 1.368016 2.457404 3.757330 4.215506 3.694055 18 H 2.143977 3.442831 4.622350 4.855922 4.049476 19 H 2.175569 2.815243 4.251169 4.943228 4.612581 6 7 8 9 10 6 C 0.000000 7 H 3.918449 0.000000 8 H 3.396047 2.494653 0.000000 9 H 2.137034 4.307886 2.462838 0.000000 10 H 1.090027 5.008286 4.307888 2.494653 0.000000 11 S 3.912683 4.410124 5.695342 5.695371 4.410195 12 O 3.954607 4.448709 5.358059 5.358278 4.449234 13 O 5.131049 5.515315 7.036530 7.036624 5.515552 14 C 3.757334 2.676373 4.595883 5.303375 4.626575 15 H 4.622361 2.479421 4.776580 5.917018 5.563035 16 H 4.251147 3.701152 5.563989 6.026860 4.960709 17 C 2.464533 4.626574 5.303369 4.595872 2.676360 18 H 2.712952 5.563018 5.917015 4.776593 2.479452 19 H 3.451161 4.960738 6.026876 5.563985 3.701134 11 12 13 14 15 11 S 0.000000 12 O 1.421862 0.000000 13 O 1.424107 2.573914 0.000000 14 C 2.397094 3.235619 3.121608 0.000000 15 H 2.997825 3.631241 3.596933 1.083861 0.000000 16 H 2.476231 3.669809 2.724558 1.086173 1.797136 17 C 2.397187 3.236046 3.121866 2.843737 3.905929 18 H 2.997835 3.631768 3.597208 3.905896 4.951726 19 H 2.476319 3.670112 2.724798 2.715660 3.743926 16 17 18 19 16 H 0.000000 17 C 2.715626 0.000000 18 H 3.743869 1.083854 0.000000 19 H 2.178454 1.086169 1.797116 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9899217 0.6992471 0.6531753 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4178403642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= -0.014231 0.000009 -0.026970 Rot= 0.999997 0.000008 0.002401 -0.000001 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.376826159516E-02 A.U. after 20 cycles NFock= 19 Conv=0.69D-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= 38 RMS=6.72D-08 Max=8.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.31D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.13D-09 Max=2.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000166001 0.000131159 -0.000142729 2 6 0.000152558 -0.000135148 -0.000151141 3 6 -0.000011813 -0.000134050 0.000081749 4 6 0.000059412 0.000026600 0.000116159 5 6 0.000060643 -0.000026242 0.000116145 6 6 -0.000012816 0.000133691 0.000079237 7 1 0.000014583 -0.000010827 0.000023792 8 1 0.000000874 0.000009370 0.000013560 9 1 0.000000472 -0.000009407 0.000013944 10 1 0.000014490 0.000010667 0.000024704 11 16 -0.003908337 -0.000010377 0.004248470 12 8 0.000247395 0.000004214 0.000981676 13 8 -0.000430616 0.000003622 -0.000402451 14 6 0.001482402 -0.001535935 -0.002360316 15 1 0.000258942 -0.000145321 -0.000377654 16 1 0.000087796 -0.000111143 0.000235162 17 6 0.001468034 0.001541560 -0.002355395 18 1 0.000263325 0.000150666 -0.000380381 19 1 0.000086654 0.000106900 0.000235467 ------------------------------------------------------------------- Cartesian Forces: Max 0.004248470 RMS 0.000988868 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 = 0.000004027 at pt 20 Maximum DWI gradient std dev = 0.055776424 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.24426 # 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 0.696184 0.735037 -0.668725 2 6 0 0.696100 -0.734715 -0.668987 3 6 0 1.847312 -1.414812 -0.076749 4 6 0 2.895752 -0.726117 0.426964 5 6 0 2.895835 0.725800 0.427222 6 6 0 1.847473 1.414792 -0.076244 7 1 0 1.829090 -2.504785 -0.076855 8 1 0 3.763732 -1.231355 0.849487 9 1 0 3.763873 1.230788 0.849924 10 1 0 1.829376 2.504767 -0.075965 11 16 0 -1.783979 0.000032 0.368526 12 8 0 -1.376183 -0.000588 1.728665 13 8 0 -3.086267 0.000048 -0.203887 14 6 0 -0.417889 -1.429880 -1.036899 15 1 0 -0.527495 -2.486414 -0.822009 16 1 0 -1.147653 -1.088176 -1.764534 17 6 0 -0.417721 1.430461 -1.036389 18 1 0 -0.527209 2.486931 -0.821122 19 1 0 -1.147557 1.089078 -1.764102 --------------------------------------------------------------------- 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 2.858952 2.457570 1.351759 0.000000 5 C 2.457570 2.858953 2.436310 1.451918 0.000000 6 C 1.462384 2.509459 2.829604 2.436309 1.351759 7 H 3.482848 2.183445 1.090125 2.134305 3.439290 8 H 3.947343 3.458725 2.136407 1.089578 2.182203 9 H 3.458726 3.947344 3.395752 2.182203 1.089578 10 H 2.183445 3.482848 3.919620 3.439289 2.134304 11 S 2.786993 2.786948 3.922541 4.736095 4.736122 12 O 3.253202 3.253004 3.956068 4.524406 4.524548 13 O 3.881136 3.881043 5.134023 6.058864 6.058924 14 C 2.462433 1.363666 2.460336 3.690311 4.215611 15 H 3.449439 2.142207 2.709881 4.046875 4.857786 16 H 2.815073 2.173611 3.453277 4.613336 4.944097 17 C 1.363663 2.462432 3.761232 4.215606 3.690306 18 H 2.142207 3.449440 4.627747 4.857784 4.046873 19 H 2.173609 2.815061 4.252748 4.944092 4.613338 6 7 8 9 10 6 C 0.000000 7 H 3.919620 0.000000 8 H 3.395751 2.494509 0.000000 9 H 2.136407 4.307762 2.462143 0.000000 10 H 1.090125 5.009552 4.307761 2.494508 0.000000 11 S 3.922603 4.418907 5.703047 5.703085 4.419005 12 O 3.956382 4.450245 5.357842 5.358045 4.450741 13 O 5.134158 5.518247 7.039065 7.039152 5.518471 14 C 3.761234 2.669461 4.591712 5.303432 4.631958 15 H 4.627747 2.471656 4.773228 5.918513 5.569857 16 H 4.252758 3.703517 5.565547 6.027941 4.962177 17 C 2.460331 4.631957 5.303428 4.591707 2.669455 18 H 2.709878 5.569857 5.918510 4.773225 2.471654 19 H 3.453282 4.962165 6.027936 5.565551 3.703527 11 12 13 14 15 11 S 0.000000 12 O 1.419957 0.000000 13 O 1.422536 2.580532 0.000000 14 C 2.426122 3.257230 3.139879 0.000000 15 H 3.029610 3.661358 3.621033 1.083723 0.000000 16 H 2.477711 3.665721 2.716261 1.085711 1.796668 17 C 2.426226 3.257618 3.140108 2.860341 3.924273 18 H 3.029753 3.661956 3.621373 3.924273 4.973345 19 H 2.477732 3.665933 2.716405 2.721468 3.749154 16 17 18 19 16 H 0.000000 17 C 2.721494 0.000000 18 H 3.749182 1.083723 0.000000 19 H 2.177253 1.085712 1.796674 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9745252 0.6972202 0.6516957 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1099480004 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000257 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.318096829869E-02 A.U. after 16 cycles NFock= 15 Conv=0.45D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.54D-03 Max=3.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.61D-04 Max=5.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.38D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.29D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=5.09D-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=3.36D-09 Max=2.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053101 0.000358302 -0.000336921 2 6 -0.000053141 -0.000357566 -0.000337325 3 6 0.000141110 -0.000159900 0.000195026 4 6 0.000023935 -0.000083735 0.000164106 5 6 0.000024112 0.000083671 0.000164272 6 6 0.000141575 0.000160043 0.000194869 7 1 0.000020830 -0.000013881 0.000035795 8 1 0.000002357 0.000010692 0.000024800 9 1 0.000002361 -0.000010733 0.000024827 10 1 0.000020893 0.000013883 0.000035757 11 16 -0.006247608 -0.000006692 0.006828063 12 8 0.000338400 0.000002370 0.001652450 13 8 -0.000711830 0.000002326 -0.000609825 14 6 0.002755710 -0.002284857 -0.003676617 15 1 0.000408262 -0.000217373 -0.000587511 16 1 0.000011255 -0.000082249 0.000244805 17 6 0.002754954 0.002286243 -0.003674624 18 1 0.000408301 0.000216877 -0.000587544 19 1 0.000011624 0.000082578 0.000245597 ------------------------------------------------------------------- Cartesian Forces: Max 0.006828063 RMS 0.001589512 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 = 0.030176378 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 0.48849 # 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 0.695217 0.736856 -0.670225 2 6 0 0.695133 -0.736532 -0.670488 3 6 0 1.848231 -1.415258 -0.075864 4 6 0 2.895649 -0.726744 0.427499 5 6 0 2.895733 0.726427 0.427758 6 6 0 1.848393 1.415239 -0.075360 7 1 0 1.829889 -2.505309 -0.075399 8 1 0 3.763866 -1.231040 0.850672 9 1 0 3.764008 1.230472 0.851110 10 1 0 1.830177 2.505291 -0.074510 11 16 0 -1.792555 0.000024 0.377936 12 8 0 -1.375338 -0.000583 1.733353 13 8 0 -3.088285 0.000052 -0.205525 14 6 0 -0.406735 -1.437788 -1.050111 15 1 0 -0.510065 -2.497049 -0.846562 16 1 0 -1.151707 -1.088470 -1.757865 17 6 0 -0.406568 1.438373 -1.049592 18 1 0 -0.509779 2.497572 -0.845668 19 1 0 -1.151614 1.089374 -1.757425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473388 0.000000 3 C 2.512827 1.464200 0.000000 4 C 2.861647 2.459257 1.350744 0.000000 5 C 2.459257 2.861648 2.436741 1.453171 0.000000 6 C 1.464200 2.512828 2.830497 2.436740 1.350744 7 H 3.486105 2.184118 1.090205 2.133552 3.439957 8 H 3.949981 3.460577 2.135899 1.089583 2.182702 9 H 3.460577 3.949982 3.395493 2.182702 1.089583 10 H 2.184119 3.486106 3.920591 3.439956 2.133551 11 S 2.798316 2.798268 3.932466 4.744461 4.744490 12 O 3.257023 3.256827 3.958026 4.524808 4.524949 13 O 3.882488 3.882397 5.137033 6.061058 6.061117 14 C 2.467324 1.360142 2.456529 3.687093 4.215947 15 H 3.455711 2.140776 2.706623 4.044268 4.859439 16 H 2.815298 2.171881 3.454786 4.613866 4.944954 17 C 1.360139 2.467322 3.765034 4.215943 3.687089 18 H 2.140775 3.455710 4.632823 4.859435 4.044265 19 H 2.171879 2.815287 4.254398 4.944949 4.613867 6 7 8 9 10 6 C 0.000000 7 H 3.920591 0.000000 8 H 3.395492 2.494321 0.000000 9 H 2.135899 4.307586 2.461513 0.000000 10 H 1.090205 5.010600 4.307585 2.494320 0.000000 11 S 3.932533 4.427675 5.710763 5.710804 4.427782 12 O 3.958338 4.451821 5.357664 5.357865 4.452314 13 O 5.137167 5.521069 7.041528 7.041614 5.521291 14 C 3.765037 2.663109 4.587988 5.303710 4.637180 15 H 4.632825 2.463767 4.769683 5.919814 5.576397 16 H 4.254407 3.705137 5.566656 6.028971 4.963913 17 C 2.456525 4.637178 5.303706 4.587984 2.663105 18 H 2.706621 5.576395 5.919811 4.769680 2.463765 19 H 3.454790 4.963902 6.028967 5.566660 3.705145 11 12 13 14 15 11 S 0.000000 12 O 1.418177 0.000000 13 O 1.421036 2.587168 0.000000 14 C 2.455019 3.278935 3.157756 0.000000 15 H 3.062605 3.692831 3.646047 1.083578 0.000000 16 H 2.481360 3.663620 2.710161 1.085322 1.796183 17 C 2.455126 3.279313 3.157977 2.876161 3.942014 18 H 3.062755 3.693416 3.646379 3.942014 4.994621 19 H 2.481382 3.663822 2.710297 2.727946 3.755487 16 17 18 19 16 H 0.000000 17 C 2.727969 0.000000 18 H 3.755512 1.083577 0.000000 19 H 2.177844 1.085321 1.796184 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9592997 0.6951119 0.6502242 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7979688373 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000300 0.000000 -0.000326 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.238024124775E-02 A.U. after 14 cycles NFock= 13 Conv=0.79D-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= 38 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 -0.000081391 0.000411967 -0.000429351 2 6 -0.000081443 -0.000411514 -0.000429832 3 6 0.000208282 -0.000147132 0.000220880 4 6 0.000027502 -0.000103905 0.000216580 5 6 0.000027646 0.000103804 0.000216619 6 6 0.000208658 0.000147218 0.000220698 7 1 0.000022954 -0.000012944 0.000043040 8 1 0.000000748 0.000010491 0.000036482 9 1 0.000000758 -0.000010522 0.000036488 10 1 0.000023007 0.000012945 0.000043010 11 16 -0.007668317 -0.000005232 0.008438492 12 8 0.000337116 0.000001454 0.002128293 13 8 -0.000875813 0.000001738 -0.000699200 14 6 0.003402962 -0.002601768 -0.004500920 15 1 0.000514824 -0.000252980 -0.000739471 16 1 0.000007592 -0.000089980 0.000217929 17 6 0.003402545 0.002603174 -0.004498569 18 1 0.000514834 0.000253214 -0.000739283 19 1 0.000007537 0.000089970 0.000218117 ------------------------------------------------------------------- Cartesian Forces: Max 0.008438492 RMS 0.001946865 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 = 0.016379915 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.73276 # 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 0.694584 0.738359 -0.671681 2 6 0 0.694501 -0.738034 -0.671946 3 6 0 1.849095 -1.415594 -0.075117 4 6 0 2.895626 -0.727233 0.428131 5 6 0 2.895710 0.726915 0.428389 6 6 0 1.849258 1.415574 -0.074614 7 1 0 1.830628 -2.505706 -0.073928 8 1 0 3.763897 -1.230772 0.852086 9 1 0 3.764039 1.230203 0.852524 10 1 0 1.830918 2.505688 -0.073040 11 16 0 -1.801195 0.000019 0.387491 12 8 0 -1.374686 -0.000581 1.738288 13 8 0 -3.090304 0.000056 -0.207045 14 6 0 -0.395892 -1.445186 -1.063528 15 1 0 -0.491862 -2.507312 -0.872408 16 1 0 -1.154356 -1.089486 -1.752925 17 6 0 -0.395727 1.445775 -1.063003 18 1 0 -0.491576 2.507844 -0.871506 19 1 0 -1.154264 1.090392 -1.752481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476393 0.000000 3 C 2.515610 1.465735 0.000000 4 C 2.863936 2.460739 1.349935 0.000000 5 C 2.460739 2.863937 2.437061 1.454148 0.000000 6 C 1.465736 2.515611 2.831168 2.437060 1.349935 7 H 3.488819 2.184737 1.090269 2.132897 3.440430 8 H 3.952217 3.462175 2.135493 1.089580 2.183073 9 H 3.462175 3.952218 3.395256 2.183072 1.089580 10 H 2.184737 3.488820 3.921324 3.440429 2.132896 11 S 2.809965 2.809916 3.942409 4.752965 4.752996 12 O 3.261267 3.261073 3.960236 4.525495 4.525635 13 O 3.884116 3.884025 5.139954 6.063312 6.063370 14 C 2.471953 1.357335 2.453121 3.684371 4.216454 15 H 3.461550 2.139624 2.703258 4.041678 4.860859 16 H 2.815792 2.170324 3.455735 4.614172 4.945754 17 C 1.357332 2.471952 3.768631 4.216450 3.684368 18 H 2.139622 3.461550 4.637493 4.860855 4.041675 19 H 2.170322 2.815782 4.256017 4.945749 4.614174 6 7 8 9 10 6 C 0.000000 7 H 3.921325 0.000000 8 H 3.395256 2.494090 0.000000 9 H 2.135493 4.307366 2.460975 0.000000 10 H 1.090269 5.011394 4.307365 2.494090 0.000000 11 S 3.942480 4.436407 5.718474 5.718517 4.436520 12 O 3.960546 4.453518 5.357589 5.357789 4.454009 13 O 5.140088 5.523779 7.043917 7.044002 5.524000 14 C 3.768634 2.657330 4.584692 5.304148 4.642107 15 H 4.637495 2.455918 4.766017 5.920904 5.582515 16 H 4.256026 3.706055 5.567338 6.029919 4.965798 17 C 2.453117 4.642104 5.304144 4.584688 2.657327 18 H 2.703256 5.582512 5.920901 4.766015 2.455917 19 H 3.455739 4.965787 6.029915 5.567342 3.706062 11 12 13 14 15 11 S 0.000000 12 O 1.416532 0.000000 13 O 1.419603 2.593775 0.000000 14 C 2.483737 3.300772 3.175238 0.000000 15 H 3.096516 3.725428 3.671716 1.083443 0.000000 16 H 2.487329 3.663718 2.706425 1.084923 1.795673 17 C 2.483844 3.301142 3.175454 2.890961 3.958847 18 H 3.096669 3.726004 3.672043 3.958848 5.015157 19 H 2.487350 3.663915 2.706557 2.734765 3.762550 16 17 18 19 16 H 0.000000 17 C 2.734787 0.000000 18 H 3.762573 1.083443 0.000000 19 H 2.179878 1.084922 1.795673 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9442869 0.6929170 0.6487692 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4832436860 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000343 0.000000 -0.000386 Rot= 1.000000 0.000000 0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.146209685596E-02 A.U. after 14 cycles NFock= 13 Conv=0.55D-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= 39 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 -0.000048939 0.000397091 -0.000487214 2 6 -0.000048960 -0.000396662 -0.000487645 3 6 0.000241330 -0.000113835 0.000211279 4 6 0.000039842 -0.000096531 0.000264095 5 6 0.000039963 0.000096406 0.000264064 6 6 0.000241629 0.000113871 0.000211076 7 1 0.000022641 -0.000010055 0.000046179 8 1 -0.000001770 0.000009247 0.000046661 9 1 -0.000001756 -0.000009275 0.000046653 10 1 0.000022685 0.000010047 0.000046147 11 16 -0.008398899 -0.000004189 0.009318402 12 8 0.000257679 0.000000808 0.002441330 13 8 -0.000955940 0.000001300 -0.000693348 14 6 0.003697201 -0.002621307 -0.004949396 15 1 0.000577327 -0.000255102 -0.000832240 16 1 0.000020940 -0.000096820 0.000166480 17 6 0.003696792 0.002622821 -0.004947106 18 1 0.000577324 0.000255343 -0.000832039 19 1 0.000020911 0.000096841 0.000166622 ------------------------------------------------------------------- Cartesian Forces: Max 0.009318402 RMS 0.002128777 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 = 0.011094088 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 0.97704 # 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 0.694256 0.739596 -0.673155 2 6 0 0.694172 -0.739269 -0.673421 3 6 0 1.849926 -1.415822 -0.074487 4 6 0 2.895666 -0.727614 0.428863 5 6 0 2.895751 0.727296 0.429122 6 6 0 1.850089 1.415802 -0.073984 7 1 0 1.831310 -2.505982 -0.072467 8 1 0 3.763830 -1.230551 0.853729 9 1 0 3.763972 1.229981 0.854166 10 1 0 1.831601 2.505964 -0.071581 11 16 0 -1.809875 0.000016 0.397177 12 8 0 -1.374290 -0.000580 1.743475 13 8 0 -3.092319 0.000058 -0.208404 14 6 0 -0.385300 -1.451999 -1.077153 15 1 0 -0.473152 -2.516992 -0.899260 16 1 0 -1.155742 -1.090939 -1.749657 17 6 0 -0.385136 1.452592 -1.076623 18 1 0 -0.472866 2.517532 -0.898351 19 1 0 -1.155652 1.091847 -1.749209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478865 0.000000 3 C 2.517896 1.467042 0.000000 4 C 2.865895 2.462061 1.349283 0.000000 5 C 2.462061 2.865896 2.437278 1.454910 0.000000 6 C 1.467042 2.517897 2.831624 2.437277 1.349283 7 H 3.491059 2.185292 1.090322 2.132318 3.440743 8 H 3.954129 3.463574 2.135167 1.089571 2.183350 9 H 3.463574 3.954130 3.395032 2.183350 1.089570 10 H 2.185293 3.491060 3.921830 3.440742 2.132318 11 S 2.821924 2.821874 3.952366 4.761572 4.761603 12 O 3.266013 3.265821 3.962760 4.526512 4.526651 13 O 3.886007 3.885918 5.142803 6.065606 6.065665 14 C 2.476235 1.355080 2.450078 3.682059 4.217047 15 H 3.466890 2.138679 2.699911 4.039149 4.862048 16 H 2.816418 2.168903 3.456267 4.614311 4.946479 17 C 1.355078 2.476233 3.771945 4.217042 3.682056 18 H 2.138678 3.466890 4.641700 4.862044 4.039146 19 H 2.168901 2.816408 4.257533 4.946475 4.614313 6 7 8 9 10 6 C 0.000000 7 H 3.921830 0.000000 8 H 3.395032 2.493832 0.000000 9 H 2.135167 4.307117 2.460532 0.000000 10 H 1.090321 5.011947 4.307116 2.493832 0.000000 11 S 3.952440 4.445089 5.726160 5.726205 4.445206 12 O 3.963069 4.455397 5.357681 5.357881 4.455887 13 O 5.142937 5.526376 7.046225 7.046310 5.526597 14 C 3.771949 2.652100 4.581770 5.304665 4.646644 15 H 4.641703 2.448316 4.762343 5.921785 5.588115 16 H 4.257541 3.706453 5.567701 6.030767 4.967683 17 C 2.450075 4.646641 5.304661 4.581767 2.652098 18 H 2.699909 5.588113 5.921781 4.762341 2.448316 19 H 3.456270 4.967673 6.030764 5.567705 3.706459 11 12 13 14 15 11 S 0.000000 12 O 1.415011 0.000000 13 O 1.418235 2.600280 0.000000 14 C 2.512252 3.322750 3.192357 0.000000 15 H 3.130959 3.758780 3.697682 1.083317 0.000000 16 H 2.495389 3.665872 2.704822 1.084531 1.795197 17 C 2.512358 3.323114 3.192569 2.904591 3.974519 18 H 3.131114 3.759348 3.698004 3.974520 5.034524 19 H 2.495410 3.666066 2.704951 2.741578 3.769872 16 17 18 19 16 H 0.000000 17 C 2.741598 0.000000 18 H 3.769894 1.083316 0.000000 19 H 2.182786 1.084529 1.795197 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9295221 0.6906379 0.6473371 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1675280785 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000376 0.000000 -0.000440 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.493069639276E-03 A.U. after 13 cycles NFock= 12 Conv=0.88D-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= 57 RMS=3.00D-07 Max=2.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.27D-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 0.000016759 0.000350100 -0.000533016 2 6 0.000016756 -0.000349708 -0.000533401 3 6 0.000255066 -0.000074607 0.000185601 4 6 0.000053130 -0.000078874 0.000306124 5 6 0.000053249 0.000078733 0.000306047 6 6 0.000255321 0.000074623 0.000185393 7 1 0.000021142 -0.000006564 0.000046235 8 1 -0.000004536 0.000007557 0.000055087 9 1 -0.000004522 -0.000007586 0.000055069 10 1 0.000021182 0.000006556 0.000046200 11 16 -0.008638687 -0.000003375 0.009675260 12 8 0.000121384 0.000000327 0.002631752 13 8 -0.000979240 0.000000943 -0.000619107 14 6 0.003762321 -0.002451352 -0.005136499 15 1 0.000602018 -0.000234541 -0.000875700 16 1 0.000042370 -0.000097711 0.000107353 17 6 0.003761934 0.002452938 -0.005134365 18 1 0.000602007 0.000234800 -0.000875500 19 1 0.000042345 0.000097741 0.000107467 ------------------------------------------------------------------- Cartesian Forces: Max 0.009675260 RMS 0.002189506 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 = 0.008586174 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.22132 # 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 0.694225 0.740608 -0.674712 2 6 0 0.694142 -0.740281 -0.674980 3 6 0 1.850740 -1.415953 -0.073957 4 6 0 2.895756 -0.727911 0.429707 5 6 0 2.895841 0.727592 0.429966 6 6 0 1.850904 1.415934 -0.073455 7 1 0 1.831942 -2.506151 -0.071037 8 1 0 3.763666 -1.230377 0.855609 9 1 0 3.763809 1.229806 0.856046 10 1 0 1.832234 2.506133 -0.070152 11 16 0 -1.818570 0.000012 0.406982 12 8 0 -1.374213 -0.000579 1.748925 13 8 0 -3.094330 0.000060 -0.209558 14 6 0 -0.374912 -1.458164 -1.090996 15 1 0 -0.454212 -2.525908 -0.926843 16 1 0 -1.155970 -1.092561 -1.748009 17 6 0 -0.374749 1.458761 -1.090460 18 1 0 -0.453925 2.526456 -0.925928 19 1 0 -1.155880 1.093470 -1.747558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480889 0.000000 3 C 2.519759 1.468156 0.000000 4 C 2.867583 2.463249 1.348755 0.000000 5 C 2.463249 2.867584 2.437409 1.455503 0.000000 6 C 1.468156 2.519760 2.831886 2.437408 1.348755 7 H 3.492888 2.185780 1.090364 2.131804 3.440928 8 H 3.955772 3.464806 2.134905 1.089556 2.183561 9 H 3.464806 3.955773 3.394817 2.183560 1.089556 10 H 2.185780 3.492889 3.922131 3.440927 2.131803 11 S 2.834199 2.834148 3.962335 4.770248 4.770281 12 O 3.271362 3.271171 3.965665 4.527911 4.528051 13 O 3.888178 3.888089 5.145600 6.067927 6.067985 14 C 2.480110 1.353256 2.447381 3.680093 4.217663 15 H 3.471686 2.137900 2.696705 4.036745 4.863029 16 H 2.817037 2.167581 3.456492 4.614315 4.947090 17 C 1.353254 2.480108 3.774925 4.217659 3.680090 18 H 2.137899 3.471685 4.645419 4.863025 4.036743 19 H 2.167578 2.817028 4.258862 4.947087 4.614316 6 7 8 9 10 6 C 0.000000 7 H 3.922131 0.000000 8 H 3.394817 2.493558 0.000000 9 H 2.134905 4.306852 2.460184 0.000000 10 H 1.090364 5.012284 4.306852 2.493558 0.000000 11 S 3.962411 4.453718 5.733803 5.733848 4.453838 12 O 3.965975 4.457531 5.358005 5.358204 4.458021 13 O 5.145733 5.528873 7.048452 7.048536 5.529093 14 C 3.774928 2.647413 4.579191 5.305202 4.650727 15 H 4.645422 2.441166 4.758785 5.922481 5.593138 16 H 4.258869 3.706493 5.567822 6.031477 4.969423 17 C 2.447379 4.650724 5.305198 4.579188 2.647412 18 H 2.696703 5.593135 5.922478 4.758783 2.441166 19 H 3.456494 4.969414 6.031474 5.567825 3.706498 11 12 13 14 15 11 S 0.000000 12 O 1.413600 0.000000 13 O 1.416928 2.606618 0.000000 14 C 2.540545 3.344892 3.209141 0.000000 15 H 3.165571 3.792548 3.723605 1.083195 0.000000 16 H 2.505343 3.669959 2.705160 1.084151 1.794788 17 C 2.540650 3.345252 3.209349 2.916925 3.988819 18 H 3.165726 3.793108 3.723923 3.988820 5.052364 19 H 2.505364 3.670150 2.705287 2.748058 3.777011 16 17 18 19 16 H 0.000000 17 C 2.748076 0.000000 18 H 3.777031 1.083195 0.000000 19 H 2.186031 1.084150 1.794788 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9150215 0.6882744 0.6459315 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8519336431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000402 0.000000 -0.000487 Rot= 1.000000 0.000000 0.000048 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.481413168643E-03 A.U. after 13 cycles NFock= 12 Conv=0.64D-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= 40 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 0.000099253 0.000293472 -0.000579262 2 6 0.000099257 -0.000293090 -0.000579600 3 6 0.000258989 -0.000038497 0.000154355 4 6 0.000062883 -0.000059866 0.000342741 5 6 0.000062996 0.000059711 0.000342632 6 6 0.000259216 0.000038503 0.000154137 7 1 0.000019180 -0.000003307 0.000044210 8 1 -0.000007289 0.000005811 0.000061937 9 1 -0.000007271 -0.000005840 0.000061914 10 1 0.000019216 0.000003297 0.000044175 11 16 -0.008533368 -0.000002727 0.009660818 12 8 -0.000053302 -0.000000032 0.002730744 13 8 -0.000965680 0.000000646 -0.000498596 14 6 0.003681709 -0.002168545 -0.005140205 15 1 0.000596344 -0.000200314 -0.000879633 16 1 0.000065109 -0.000090717 0.000048633 17 6 0.003681340 0.002170158 -0.005138279 18 1 0.000596326 0.000200573 -0.000879453 19 1 0.000065093 0.000090764 0.000048731 ------------------------------------------------------------------- Cartesian Forces: Max 0.009660818 RMS 0.002167595 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= -0.0001836021 Current lowest Hessian eigenvalue = 0.0000547257 Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000779 at pt 45 Maximum DWI gradient std dev = 0.007307724 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.46561 # 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 0.694505 0.741432 -0.676423 2 6 0 0.694422 -0.741104 -0.676691 3 6 0 1.851555 -1.416003 -0.073516 4 6 0 2.895882 -0.728142 0.430675 5 6 0 2.895967 0.727823 0.430934 6 6 0 1.851720 1.415984 -0.073014 7 1 0 1.832533 -2.506230 -0.069650 8 1 0 3.763404 -1.230246 0.857746 9 1 0 3.763548 1.229674 0.858182 10 1 0 1.832827 2.506211 -0.068766 11 16 0 -1.827259 0.000010 0.416894 12 8 0 -1.374523 -0.000580 1.754652 13 8 0 -3.096342 0.000061 -0.210461 14 6 0 -0.364698 -1.463628 -1.105064 15 1 0 -0.435315 -2.533916 -0.954889 16 1 0 -1.155118 -1.094100 -1.747937 17 6 0 -0.364536 1.464230 -1.104523 18 1 0 -0.435029 2.534472 -0.953967 19 1 0 -1.155028 1.095012 -1.747483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482536 0.000000 3 C 2.521268 1.469104 0.000000 4 C 2.869037 2.464317 1.348325 0.000000 5 C 2.464317 2.869038 2.437469 1.455965 0.000000 6 C 1.469105 2.521268 2.831987 2.437469 1.348325 7 H 3.494366 2.186199 1.090399 2.131345 3.441013 8 H 3.957187 3.465893 2.134695 1.089538 2.183724 9 H 3.465893 3.957188 3.394611 2.183724 1.089538 10 H 2.186199 3.494366 3.922262 3.441012 2.131345 11 S 2.846813 2.846762 3.972313 4.778960 4.778993 12 O 3.277436 3.277245 3.969030 4.529748 4.529888 13 O 3.890665 3.890576 5.148367 6.070262 6.070321 14 C 2.483533 1.351769 2.445023 3.678426 4.218256 15 H 3.475909 2.137258 2.693756 4.034536 4.863834 16 H 2.817522 2.166326 3.456500 4.614204 4.947542 17 C 1.351767 2.483532 3.777536 4.218252 3.678424 18 H 2.137257 3.475908 4.648647 4.863831 4.034534 19 H 2.166324 2.817513 4.259919 4.947538 4.614205 6 7 8 9 10 6 C 0.000000 7 H 3.922262 0.000000 8 H 3.394611 2.493283 0.000000 9 H 2.134695 4.306584 2.459920 0.000000 10 H 1.090399 5.012441 4.306584 2.493283 0.000000 11 S 3.972389 4.462291 5.741375 5.741422 4.462414 12 O 3.969340 4.459996 5.358620 5.358820 4.460487 13 O 5.148500 5.531287 7.050591 7.050676 5.531507 14 C 3.777539 2.643279 4.576933 5.305716 4.654316 15 H 4.648649 2.434656 4.755465 5.923030 5.597549 16 H 4.259925 3.706321 5.567763 6.032003 4.970882 17 C 2.445021 4.654313 5.305713 4.576931 2.643278 18 H 2.693755 5.597547 5.923027 4.755463 2.434656 19 H 3.456501 4.970874 6.032000 5.567765 3.706326 11 12 13 14 15 11 S 0.000000 12 O 1.412290 0.000000 13 O 1.415679 2.612724 0.000000 14 C 2.568595 3.367229 3.225613 0.000000 15 H 3.200012 3.826423 3.749170 1.083076 0.000000 16 H 2.517012 3.675875 2.707282 1.083790 1.794467 17 C 2.568698 3.367584 3.225818 2.927859 4.001571 18 H 3.200166 3.826977 3.749484 4.001572 5.068388 19 H 2.517033 3.676064 2.707408 2.753900 3.783558 16 17 18 19 16 H 0.000000 17 C 2.753917 0.000000 18 H 3.783576 1.083076 0.000000 19 H 2.189112 1.083789 1.794467 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9007894 0.6858253 0.6445541 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5371160092 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000421 0.000000 -0.000527 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.143083701101E-02 A.U. after 13 cycles NFock= 12 Conv=0.57D-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= 40 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 0.000190017 0.000238286 -0.000631086 2 6 0.000190024 -0.000237912 -0.000631377 3 6 0.000258429 -0.000010370 0.000122068 4 6 0.000067051 -0.000043182 0.000374507 5 6 0.000067166 0.000043015 0.000374375 6 6 0.000258641 0.000010375 0.000121851 7 1 0.000017152 -0.000000721 0.000040906 8 1 -0.000009988 0.000004253 0.000067599 9 1 -0.000009968 -0.000004283 0.000067571 10 1 0.000017187 0.000000712 0.000040870 11 16 -0.008189846 -0.000002177 0.009386134 12 8 -0.000250611 -0.000000309 0.002762782 13 8 -0.000929881 0.000000386 -0.000349711 14 6 0.003508909 -0.001827636 -0.005015414 15 1 0.000567764 -0.000159697 -0.000853453 16 1 0.000085829 -0.000076624 -0.000005336 17 6 0.003508569 0.001829249 -0.005013736 18 1 0.000567740 0.000159954 -0.000853291 19 1 0.000085816 0.000076681 -0.000005258 ------------------------------------------------------------------- Cartesian Forces: Max 0.009386134 RMS 0.002090446 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000540 at pt 45 Maximum DWI gradient std dev = 0.006532309 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.70989 # 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 0.695122 0.742100 -0.678360 2 6 0 0.695039 -0.741770 -0.678629 3 6 0 1.852388 -1.415993 -0.073157 4 6 0 2.896028 -0.728322 0.431783 5 6 0 2.896113 0.728003 0.432041 6 6 0 1.852553 1.415974 -0.072656 7 1 0 1.833094 -2.506239 -0.068315 8 1 0 3.763033 -1.230151 0.860173 9 1 0 3.763177 1.229578 0.860608 10 1 0 1.833389 2.506219 -0.067432 11 16 0 -1.835911 0.000008 0.426900 12 8 0 -1.375292 -0.000581 1.760678 13 8 0 -3.098362 0.000061 -0.211067 14 6 0 -0.354641 -1.468347 -1.119357 15 1 0 -0.416727 -2.540906 -0.983138 16 1 0 -1.153246 -1.095333 -1.749406 17 6 0 -0.354480 1.468954 -1.118811 18 1 0 -0.416441 2.541471 -0.982210 19 1 0 -1.153156 1.096247 -1.748950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483870 0.000000 3 C 2.522479 1.469908 0.000000 4 C 2.870287 2.465269 1.347976 0.000000 5 C 2.465269 2.870288 2.437480 1.456326 0.000000 6 C 1.469908 2.522479 2.831967 2.437479 1.347976 7 H 3.495545 2.186550 1.090427 2.130942 3.441030 8 H 3.958400 3.466845 2.134527 1.089516 2.183853 9 H 3.466845 3.958400 3.394418 2.183852 1.089516 10 H 2.186550 3.495546 3.922263 3.441029 2.130941 11 S 2.859796 2.859744 3.982294 4.787665 4.787699 12 O 3.284371 3.284181 3.972941 4.532080 4.532220 13 O 3.893521 3.893432 5.151131 6.072603 6.072661 14 C 2.486475 1.350549 2.443001 3.677027 4.218791 15 H 3.479544 2.136735 2.691166 4.032593 4.864505 16 H 2.817758 2.165116 3.456366 4.613990 4.947785 17 C 1.350548 2.486473 3.779759 4.218788 3.677024 18 H 2.136734 3.479543 4.651396 4.864502 4.032591 19 H 2.165114 2.817751 4.260625 4.947782 4.613991 6 7 8 9 10 6 C 0.000000 7 H 3.922263 0.000000 8 H 3.394418 2.493021 0.000000 9 H 2.134527 4.306326 2.459728 0.000000 10 H 1.090427 5.012458 4.306325 2.493021 0.000000 11 S 3.982372 4.470806 5.748842 5.748890 4.470931 12 O 3.973251 4.462877 5.359583 5.359784 4.463369 13 O 5.151264 5.533640 7.052638 7.052723 5.533861 14 C 3.779762 2.639715 4.574988 5.306174 4.657382 15 H 4.651398 2.428950 4.752501 5.923474 5.601340 16 H 4.260631 3.706069 5.567573 6.032296 4.971941 17 C 2.442999 4.657379 5.306171 4.574986 2.639714 18 H 2.691165 5.601338 5.923471 4.752499 2.428950 19 H 3.456368 4.971934 6.032293 5.567576 3.706073 11 12 13 14 15 11 S 0.000000 12 O 1.411075 0.000000 13 O 1.414490 2.618539 0.000000 14 C 2.596370 3.389788 3.241792 0.000000 15 H 3.233966 3.860133 3.774092 1.082956 0.000000 16 H 2.530240 3.683541 2.711060 1.083453 1.794244 17 C 2.596472 3.390139 3.241995 2.937301 4.012637 18 H 3.234118 3.860680 3.774403 4.012639 5.082377 19 H 2.530261 3.683729 2.711186 2.758833 3.789153 16 17 18 19 16 H 0.000000 17 C 2.758848 0.000000 18 H 3.789170 1.082955 0.000000 19 H 2.191580 1.083452 1.794244 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8868224 0.6832887 0.6432056 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2234009997 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000432 0.000000 -0.000560 Rot= 1.000000 0.000000 0.000060 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.233543234106E-02 A.U. after 13 cycles NFock= 12 Conv=0.43D-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= 38 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 0.000283507 0.000189384 -0.000689054 2 6 0.000283512 -0.000189007 -0.000689303 3 6 0.000256422 0.000008003 0.000090008 4 6 0.000064915 -0.000030001 0.000402147 5 6 0.000065033 0.000029824 0.000402002 6 6 0.000256625 -0.000007992 0.000089798 7 1 0.000015326 0.000001041 0.000036824 8 1 -0.000012707 0.000003017 0.000072459 9 1 -0.000012686 -0.000003048 0.000072429 10 1 0.000015360 -0.000001049 0.000036788 11 16 -0.007687323 -0.000001700 0.008933241 12 8 -0.000457333 -0.000000528 0.002746649 13 8 -0.000882302 0.000000155 -0.000186695 14 6 0.003279830 -0.001468015 -0.004801506 15 1 0.000523272 -0.000118213 -0.000805624 16 1 0.000102896 -0.000057368 -0.000052326 17 6 0.003279523 0.001469600 -0.004800087 18 1 0.000523245 0.000118461 -0.000805483 19 1 0.000102885 0.000057435 -0.000052267 ------------------------------------------------------------------- Cartesian Forces: Max 0.008933241 RMS 0.001977822 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 = 0.006030904 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.95416 # 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 0.696110 0.742635 -0.680599 2 6 0 0.696026 -0.742304 -0.680868 3 6 0 1.853255 -1.415943 -0.072882 4 6 0 2.896176 -0.728465 0.433050 5 6 0 2.896262 0.728145 0.433307 6 6 0 1.853421 1.415924 -0.072382 7 1 0 1.833637 -2.506199 -0.067045 8 1 0 3.762533 -1.230084 0.862935 9 1 0 3.762678 1.229510 0.863368 10 1 0 1.833933 2.506180 -0.066164 11 16 0 -1.844496 0.000006 0.436979 12 8 0 -1.376596 -0.000582 1.767026 13 8 0 -3.100399 0.000061 -0.211330 14 6 0 -0.344738 -1.472286 -1.133864 15 1 0 -0.398696 -2.546808 -1.011337 16 1 0 -1.150406 -1.096063 -1.752379 17 6 0 -0.344578 1.472897 -1.133315 18 1 0 -0.398411 2.547381 -1.010404 19 1 0 -1.150316 1.096981 -1.751922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484940 0.000000 3 C 2.523443 1.470583 0.000000 4 C 2.871348 2.466103 1.347694 0.000000 5 C 2.466103 2.871349 2.437459 1.456610 0.000000 6 C 1.470583 2.523444 2.831867 2.437458 1.347694 7 H 3.496476 2.186838 1.090448 2.130593 3.441004 8 H 3.959427 3.467667 2.134394 1.089493 2.183956 9 H 3.467667 3.959428 3.394242 2.183956 1.089493 10 H 2.186838 3.496476 3.922177 3.441003 2.130592 11 S 2.873179 2.873127 3.992272 4.796317 4.796351 12 O 3.292317 3.292128 3.977493 4.534963 4.535103 13 O 3.896808 3.896719 5.153923 6.074939 6.074998 14 C 2.488913 1.349544 2.441318 3.675869 4.219242 15 H 3.482589 2.136319 2.689021 4.030981 4.865086 16 H 2.817649 2.163930 3.456156 4.613681 4.947775 17 C 1.349542 2.488912 3.781585 4.219239 3.675867 18 H 2.136318 3.482588 4.653696 4.865083 4.030979 19 H 2.163928 2.817642 4.260916 4.947772 4.613682 6 7 8 9 10 6 C 0.000000 7 H 3.922177 0.000000 8 H 3.394242 2.492784 0.000000 9 H 2.134394 4.306087 2.459593 0.000000 10 H 1.090448 5.012379 4.306087 2.492784 0.000000 11 S 3.992350 4.479260 5.756156 5.756204 4.479386 12 O 3.977804 4.466266 5.360942 5.361143 4.466759 13 O 5.154057 5.535962 7.054582 7.054668 5.536184 14 C 3.781588 2.636740 4.573351 5.306552 4.659912 15 H 4.653699 2.424180 4.749998 5.923861 5.604522 16 H 4.260921 3.705853 5.567296 6.032314 4.972500 17 C 2.441316 4.659909 5.306550 4.573349 2.636739 18 H 2.689020 5.604519 5.923858 4.749996 2.424180 19 H 3.456156 4.972493 6.032312 5.567298 3.705855 11 12 13 14 15 11 S 0.000000 12 O 1.409949 0.000000 13 O 1.413364 2.624003 0.000000 14 C 2.623827 3.412596 3.257690 0.000000 15 H 3.267142 3.893438 3.798125 1.082831 0.000000 16 H 2.544881 3.692893 2.716394 1.083146 1.794121 17 C 2.623925 3.412943 3.257891 2.945183 4.021919 18 H 3.267292 3.893980 3.798433 4.021920 5.094189 19 H 2.544902 3.693080 2.716519 2.762622 3.793493 16 17 18 19 16 H 0.000000 17 C 2.762636 0.000000 18 H 3.793509 1.082830 0.000000 19 H 2.193044 1.083145 1.794121 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8731127 0.6806639 0.6418857 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9108914072 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000438 0.000000 -0.000586 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318334157731E-02 A.U. after 13 cycles NFock= 12 Conv=0.39D-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= 39 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 0.000375028 0.000148352 -0.000750882 2 6 0.000375027 -0.000147965 -0.000751089 3 6 0.000254707 0.000017042 0.000057763 4 6 0.000056524 -0.000020370 0.000426373 5 6 0.000056646 0.000020185 0.000426221 6 6 0.000254906 -0.000017021 0.000057566 7 1 0.000013877 0.000002000 0.000032176 8 1 -0.000015538 0.000002140 0.000076819 9 1 -0.000015516 -0.000002172 0.000076787 10 1 0.000013911 -0.000002006 0.000032141 11 16 -0.007085483 -0.000001280 0.008364030 12 8 -0.000662565 -0.000000701 0.002696415 13 8 -0.000830155 -0.000000050 -0.000020797 14 6 0.003019669 -0.001118082 -0.004527712 15 1 0.000469128 -0.000079770 -0.000743530 16 1 0.000115673 -0.000035401 -0.000091181 17 6 0.003019398 0.001119619 -0.004526548 18 1 0.000469100 0.000080006 -0.000743411 19 1 0.000115664 0.000035475 -0.000091141 ------------------------------------------------------------------- Cartesian Forces: Max 0.008364030 RMS 0.001844237 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 = 0.005660934 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.19843 # 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 0.697506 0.743061 -0.683214 2 6 0 0.697422 -0.742728 -0.683484 3 6 0 1.854175 -1.415876 -0.072702 4 6 0 2.896306 -0.728578 0.434499 5 6 0 2.896392 0.728257 0.434755 6 6 0 1.854341 1.415857 -0.072203 7 1 0 1.834181 -2.506133 -0.065866 8 1 0 3.761877 -1.230036 0.866088 9 1 0 3.762023 1.229461 0.866520 10 1 0 1.834478 2.506114 -0.064985 11 16 0 -1.852972 0.000005 0.447102 12 8 0 -1.378511 -0.000584 1.773722 13 8 0 -3.102467 0.000061 -0.211202 14 6 0 -0.334993 -1.475425 -1.148561 15 1 0 -0.381445 -2.551589 -1.039242 16 1 0 -1.146647 -1.096138 -1.756811 17 6 0 -0.334833 1.476041 -1.148008 18 1 0 -0.381161 2.552171 -1.038304 19 1 0 -1.146558 1.097059 -1.756352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485789 0.000000 3 C 2.524206 1.471142 0.000000 4 C 2.872233 2.466815 1.347467 0.000000 5 C 2.466815 2.872234 2.437424 1.456836 0.000000 6 C 1.471142 2.524206 2.831733 2.437424 1.347467 7 H 3.497200 2.187069 1.090462 2.130300 3.440959 8 H 3.960280 3.468361 2.134290 1.089470 2.184039 9 H 3.468361 3.960281 3.394088 2.184039 1.089470 10 H 2.187069 3.497201 3.922047 3.440958 2.130299 11 S 2.886985 2.886933 4.002231 4.804854 4.804889 12 O 3.301421 3.301232 3.982787 4.538452 4.538594 13 O 3.900594 3.900505 5.156778 6.077262 6.077321 14 C 2.490839 1.348711 2.439974 3.674935 4.219592 15 H 3.485055 2.136000 2.687385 4.029755 4.865622 16 H 2.817119 2.162757 3.455920 4.613285 4.947478 17 C 1.348710 2.490837 3.783017 4.219589 3.674933 18 H 2.135999 3.485054 4.655589 4.865619 4.029754 19 H 2.162755 2.817113 4.260741 4.947476 4.613286 6 7 8 9 10 6 C 0.000000 7 H 3.922047 0.000000 8 H 3.394088 2.492584 0.000000 9 H 2.134290 4.305878 2.459498 0.000000 10 H 1.090462 5.012247 4.305878 2.492584 0.000000 11 S 4.002310 4.487645 5.763253 5.763302 4.487772 12 O 3.983099 4.470262 5.362736 5.362939 4.470758 13 O 5.156913 5.538287 7.056409 7.056496 5.538511 14 C 3.783020 2.634370 4.572021 5.306835 4.661908 15 H 4.655591 2.420439 4.748042 5.924238 5.607125 16 H 4.260746 3.705768 5.566968 6.032025 4.972484 17 C 2.439972 4.661906 5.306833 4.572019 2.634369 18 H 2.687384 5.607122 5.924236 4.748041 2.420439 19 H 3.455921 4.972478 6.032023 5.566970 3.705770 11 12 13 14 15 11 S 0.000000 12 O 1.408912 0.000000 13 O 1.412304 2.629058 0.000000 14 C 2.650904 3.435669 3.273318 0.000000 15 H 3.299279 3.926135 3.821064 1.082700 0.000000 16 H 2.560792 3.703871 2.723195 1.082870 1.794095 17 C 2.651000 3.436013 3.273518 2.951466 4.029368 18 H 3.299426 3.926672 3.821370 4.029369 5.103760 19 H 2.560812 3.704058 2.723320 2.765089 3.796351 16 17 18 19 16 H 0.000000 17 C 2.765102 0.000000 18 H 3.796364 1.082699 0.000000 19 H 2.193197 1.082869 1.794095 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8596493 0.6779516 0.6405938 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5995475697 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000437 0.000000 -0.000605 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.396856959458E-02 A.U. after 12 cycles NFock= 11 Conv=0.84D-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= 57 RMS=1.78D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 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 0.000460118 0.000115102 -0.000812724 2 6 0.000460109 -0.000114701 -0.000812896 3 6 0.000254207 0.000018546 0.000024306 4 6 0.000042418 -0.000013853 0.000447707 5 6 0.000042545 0.000013661 0.000447554 6 6 0.000254404 -0.000018514 0.000024125 7 1 0.000012944 0.000002305 0.000026979 8 1 -0.000018568 0.000001601 0.000080854 9 1 -0.000018544 -0.000001634 0.000080822 10 1 0.000012978 -0.000002309 0.000026947 11 16 -0.006430266 -0.000000902 0.007726170 12 8 -0.000857453 -0.000000842 0.002622355 13 8 -0.000777959 -0.000000234 0.000139278 14 6 0.002746857 -0.000798201 -0.004216324 15 1 0.000410769 -0.000046839 -0.000673512 16 1 0.000124039 -0.000013161 -0.000121422 17 6 0.002746627 0.000799676 -0.004215404 18 1 0.000410743 0.000047060 -0.000673415 19 1 0.000124032 0.000013239 -0.000121400 ------------------------------------------------------------------- Cartesian Forces: Max 0.007726170 RMS 0.001700483 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 = 0.005331872 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 2.44269 # 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 0.699341 0.743394 -0.686272 2 6 0 0.699258 -0.743061 -0.686543 3 6 0 1.855166 -1.415810 -0.072639 4 6 0 2.896394 -0.728670 0.436153 5 6 0 2.896480 0.728349 0.436410 6 6 0 1.855334 1.415791 -0.072140 7 1 0 1.834750 -2.506061 -0.064815 8 1 0 3.761033 -1.230001 0.869697 9 1 0 3.761180 1.229424 0.870128 10 1 0 1.835048 2.506041 -0.063936 11 16 0 -1.861291 0.000004 0.457234 12 8 0 -1.381110 -0.000587 1.780787 13 8 0 -3.104578 0.000060 -0.210639 14 6 0 -0.325418 -1.477768 -1.163404 15 1 0 -0.365154 -2.555263 -1.066622 16 1 0 -1.142031 -1.095456 -1.762627 17 6 0 -0.325260 1.478390 -1.162848 18 1 0 -0.364871 2.555854 -1.065680 19 1 0 -1.141942 1.096381 -1.762167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486455 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 2.437393 1.457019 0.000000 6 C 1.471596 2.524805 2.831601 2.437392 1.347288 7 H 3.497759 2.187249 1.090470 2.130064 3.440916 8 H 3.960970 3.468928 2.134210 1.089447 2.184107 9 H 3.468928 3.960971 3.393960 2.184107 1.089447 10 H 2.187249 3.497759 3.921912 3.440915 2.130064 11 S 2.901219 2.901169 4.012150 4.813208 4.813243 12 O 3.311822 3.311633 3.988925 4.542596 4.542738 13 O 3.904943 3.904853 5.159728 6.079560 6.079620 14 C 2.492258 1.348018 2.438966 3.674208 4.219833 15 H 3.486969 2.135769 2.686294 4.028954 4.866156 16 H 2.816125 2.161593 3.455702 4.612813 4.946878 17 C 1.348017 2.492257 3.784072 4.219830 3.674206 18 H 2.135768 3.486968 4.657124 4.866153 4.028952 19 H 2.161591 2.816120 4.260078 4.946876 4.612813 6 7 8 9 10 6 C 0.000000 7 H 3.921913 0.000000 8 H 3.393960 2.492431 0.000000 9 H 2.134210 4.305705 2.459425 0.000000 10 H 1.090470 5.012102 4.305705 2.492431 0.000000 11 S 4.012230 4.495955 5.770058 5.770107 4.496084 12 O 3.989239 4.474975 5.364995 5.365200 4.475473 13 O 5.159865 5.540656 7.058101 7.058189 5.540882 14 C 3.784075 2.632605 4.570993 5.307017 4.663387 15 H 4.657127 2.417771 4.746691 5.924651 5.609195 16 H 4.260083 3.705886 5.566621 6.031413 4.971854 17 C 2.438965 4.663385 5.307015 4.570992 2.632604 18 H 2.686293 5.609192 5.924648 4.746690 2.417771 19 H 3.455702 4.971849 6.031412 5.566623 3.705888 11 12 13 14 15 11 S 0.000000 12 O 1.407966 0.000000 13 O 1.411317 2.633652 0.000000 14 C 2.677533 3.459018 3.288688 0.000000 15 H 3.330158 3.958064 3.842763 1.082562 0.000000 16 H 2.577819 3.716406 2.731376 1.082630 1.794156 17 C 2.677626 3.459360 3.288886 2.956158 4.034997 18 H 3.330302 3.958598 3.843068 4.034998 5.111117 19 H 2.577838 3.716593 2.731501 2.766130 3.797589 16 17 18 19 16 H 0.000000 17 C 2.766141 0.000000 18 H 3.797602 1.082562 0.000000 19 H 2.191837 1.082629 1.794156 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8464192 0.6751556 0.6393282 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2892526030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000431 0.000000 -0.000617 Rot= 1.000000 0.000000 0.000074 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.468942786802E-02 A.U. after 12 cycles NFock= 11 Conv=0.69D-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= 57 RMS=1.65D-07 Max=1.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 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 0.000534624 0.000088866 -0.000870015 2 6 0.000534605 -0.000088445 -0.000870149 3 6 0.000255229 0.000014991 -0.000011340 4 6 0.000023519 -0.000009801 0.000466425 5 6 0.000023647 0.000009603 0.000466279 6 6 0.000255426 -0.000014946 -0.000011504 7 1 0.000012635 0.000002144 0.000021141 8 1 -0.000021815 0.000001341 0.000084587 9 1 -0.000021791 -0.000001376 0.000084557 10 1 0.000012669 -0.000002146 0.000021110 11 16 -0.005757286 -0.000000555 0.007057068 12 8 -0.001034950 -0.000000959 0.002532054 13 8 -0.000728487 -0.000000401 0.000286772 14 6 0.002475180 -0.000522129 -0.003885049 15 1 0.000352667 -0.000020640 -0.000600712 16 1 0.000128249 0.000007157 -0.000143123 17 6 0.002474993 0.000523527 -0.003884350 18 1 0.000352642 0.000020843 -0.000600635 19 1 0.000128245 -0.000007074 -0.000143116 ------------------------------------------------------------------- Cartesian Forces: Max 0.007057068 RMS 0.001554591 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 = 0.004995361 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 2.68695 # 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 0.701639 0.743652 -0.689832 2 6 0 0.701555 -0.743317 -0.690103 3 6 0 1.856249 -1.415762 -0.072724 4 6 0 2.896414 -0.728747 0.438040 5 6 0 2.896501 0.728425 0.438296 6 6 0 1.856417 1.415743 -0.072226 7 1 0 1.835378 -2.505997 -0.063955 8 1 0 3.759959 -1.229969 0.873830 9 1 0 3.760107 1.229391 0.874259 10 1 0 1.835679 2.505977 -0.063078 11 16 0 -1.869403 0.000003 0.467329 12 8 0 -1.384460 -0.000590 1.788236 13 8 0 -3.106747 0.000059 -0.209604 14 6 0 -0.316028 -1.479350 -1.178336 15 1 0 -0.349948 -2.557887 -1.093269 16 1 0 -1.136636 -1.093983 -1.769723 17 6 0 -0.315870 1.479977 -1.177777 18 1 0 -0.349666 2.558487 -1.092323 19 1 0 -1.136547 1.094912 -1.769263 --------------------------------------------------------------------- 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 H 3.498186 2.187386 1.090471 2.129886 3.440890 8 H 3.961508 3.469373 2.134150 1.089425 2.184161 9 H 3.469374 3.961508 3.393860 2.184161 1.089425 10 H 2.187386 3.498187 3.921805 3.440890 2.129885 11 S 2.915868 2.915818 4.022005 4.821301 4.821336 12 O 3.323631 3.323442 3.996008 4.547430 4.547573 13 O 3.909904 3.909815 5.162810 6.081820 6.081881 14 C 2.493195 1.347439 2.438280 3.673671 4.219966 15 H 3.488375 2.135619 2.685753 4.028589 4.866721 16 H 2.814662 2.160438 3.455532 4.612277 4.945979 17 C 1.347438 2.493194 3.784778 4.219964 3.673670 18 H 2.135618 3.488374 4.658357 4.866719 4.028588 19 H 2.160435 2.814656 4.258938 4.945977 4.612278 6 7 8 9 10 6 C 0.000000 7 H 3.921805 0.000000 8 H 3.393860 2.492328 0.000000 9 H 2.134150 4.305572 2.459360 0.000000 10 H 1.090470 5.011975 4.305572 2.492328 0.000000 11 S 4.022085 4.504187 5.776486 5.776536 4.504316 12 O 3.996323 4.480517 5.367733 5.367939 4.481019 13 O 5.162948 5.543116 7.059635 7.059724 5.543344 14 C 3.784780 2.631425 4.570257 5.307100 4.664384 15 H 4.658359 2.416161 4.745965 5.925133 5.610792 16 H 4.258941 3.706250 5.566283 6.030489 4.970614 17 C 2.438278 4.664382 5.307098 4.570256 2.631424 18 H 2.685752 5.610790 5.925131 4.745964 2.416161 19 H 3.455532 4.970609 6.030488 5.566284 3.706251 11 12 13 14 15 11 S 0.000000 12 O 1.407112 0.000000 13 O 1.410411 2.637733 0.000000 14 C 2.703640 3.482646 3.303816 0.000000 15 H 3.359615 3.989117 3.863145 1.082418 0.000000 16 H 2.595795 3.730415 2.740846 1.082424 1.794292 17 C 2.703731 3.482986 3.304014 2.959327 4.038892 18 H 3.359755 3.989648 3.863450 4.038893 5.116375 19 H 2.595814 3.730601 2.740972 2.765731 3.797189 16 17 18 19 16 H 0.000000 17 C 2.765741 0.000000 18 H 3.797200 1.082418 0.000000 19 H 2.188895 1.082424 1.794292 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8334064 0.6722827 0.6380869 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9798236913 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000420 0.000000 -0.000622 Rot= 1.000000 0.000000 0.000077 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.534727277034E-02 A.U. after 12 cycles NFock= 11 Conv=0.62D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-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= 57 RMS=1.59D-07 Max=1.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 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 0.000595128 0.000068501 -0.000918432 2 6 0.000595102 -0.000068067 -0.000918533 3 6 0.000257611 0.000008956 -0.000049560 4 6 0.000001030 -0.000007532 0.000482436 5 6 0.000001160 0.000007331 0.000482298 6 6 0.000257811 -0.000008894 -0.000049705 7 1 0.000013005 0.000001713 0.000014596 8 1 -0.000025247 0.000001282 0.000087917 9 1 -0.000025224 -0.000001318 0.000087888 10 1 0.000013040 -0.000001712 0.000014568 11 16 -0.005094180 -0.000000242 0.006386135 12 8 -0.001189786 -0.000001057 0.002430955 13 8 -0.000683010 -0.000000548 0.000416740 14 6 0.002214818 -0.000297660 -0.003548033 15 1 0.000298223 -0.000001382 -0.000529142 16 1 0.000128819 0.000023851 -0.000156753 17 6 0.002214682 0.000298978 -0.003547531 18 1 0.000298204 0.000001568 -0.000529087 19 1 0.000128814 -0.000023768 -0.000156758 ------------------------------------------------------------------- Cartesian Forces: Max 0.006386135 RMS 0.001412398 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 = 0.004632208 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.93120 # 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 0.704404 0.743849 -0.693931 2 6 0 0.704320 -0.743511 -0.694202 3 6 0 1.857441 -1.415740 -0.072997 4 6 0 2.896339 -0.728814 0.440183 5 6 0 2.896427 0.728491 0.440438 6 6 0 1.857610 1.415721 -0.072499 7 1 0 1.836109 -2.505954 -0.063368 8 1 0 3.758614 -1.229937 0.878546 9 1 0 3.758763 1.229357 0.878974 10 1 0 1.836411 2.505935 -0.062492 11 16 0 -1.877252 0.000003 0.477341 12 8 0 -1.388615 -0.000593 1.796078 13 8 0 -3.108984 0.000057 -0.208068 14 6 0 -0.306835 -1.480238 -1.193286 15 1 0 -0.335883 -2.559566 -1.119006 16 1 0 -1.130555 -1.091757 -1.777957 17 6 0 -0.306677 1.480870 -1.192725 18 1 0 -0.335601 2.560174 -1.118056 19 1 0 -1.130466 1.092690 -1.777498 --------------------------------------------------------------------- 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 2.525645 2.831461 2.437382 1.347045 7 H 3.498512 2.187488 1.090466 2.129761 3.440891 8 H 3.961908 3.469706 2.134107 1.089405 2.184203 9 H 3.469706 3.961908 3.393790 2.184203 1.089405 10 H 2.187488 3.498512 3.921745 3.440890 2.129761 11 S 2.930893 2.930843 4.031766 4.829051 4.829086 12 O 3.336924 3.336735 4.004118 4.552976 4.553120 13 O 3.915510 3.915420 5.166054 6.084028 6.084089 14 C 2.493696 1.346954 2.437888 3.673307 4.220002 15 H 3.489331 2.135540 2.685730 4.028645 4.867341 16 H 2.812763 2.159297 3.455427 4.611697 4.944812 17 C 1.346953 2.493695 3.785175 4.220001 3.673306 18 H 2.135540 3.489330 4.659343 4.867339 4.028644 19 H 2.159295 2.812758 4.257363 4.944810 4.611697 6 7 8 9 10 6 C 0.000000 7 H 3.921745 0.000000 8 H 3.393790 2.492277 0.000000 9 H 2.134107 4.305480 2.459294 0.000000 10 H 1.090465 5.011889 4.305480 2.492277 0.000000 11 S 4.031846 4.512343 5.782448 5.782498 4.512472 12 O 4.004436 4.487005 5.370951 5.371160 4.487511 13 O 5.166193 5.545717 7.060986 7.061076 5.545949 14 C 3.785177 2.630783 4.569793 5.307094 4.664951 15 H 4.659345 2.415532 4.745843 5.925705 5.611985 16 H 4.257366 3.706867 5.565974 6.029285 4.968812 17 C 2.437887 4.664949 5.307092 4.569792 2.630782 18 H 2.685729 5.611983 5.925703 4.745842 2.415532 19 H 3.455427 4.968808 6.029284 5.565975 3.706867 11 12 13 14 15 11 S 0.000000 12 O 1.406355 0.000000 13 O 1.409592 2.641264 0.000000 14 C 2.729160 3.506549 3.318730 0.000000 15 H 3.387556 4.019241 3.882211 1.082271 0.000000 16 H 2.614548 3.745792 2.751507 1.082253 1.794486 17 C 2.729248 3.506888 3.318928 2.961108 4.041214 18 H 3.387692 4.019769 3.882517 4.041214 5.119740 19 H 2.614566 3.745978 2.751635 2.763988 3.795253 16 17 18 19 16 H 0.000000 17 C 2.763997 0.000000 18 H 3.795263 1.082270 0.000000 19 H 2.184448 1.082253 1.794487 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8205913 0.6693430 0.6368668 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6710263096 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000406 0.000000 -0.000621 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.594545827499E-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=2.44D-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= 57 RMS=1.55D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 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 0.000639414 0.000052891 -0.000954587 2 6 0.000639375 -0.000052439 -0.000954661 3 6 0.000260916 0.000002648 -0.000089793 4 6 -0.000023666 -0.000006469 0.000495257 5 6 -0.000023538 0.000006266 0.000495130 6 6 0.000261116 -0.000002570 -0.000089922 7 1 0.000014036 0.000001182 0.000007393 8 1 -0.000028772 0.000001351 0.000090640 9 1 -0.000028748 -0.000001388 0.000090614 10 1 0.000014070 -0.000001179 0.000007368 11 16 -0.004461896 0.000000040 0.005736143 12 8 -0.001318445 -0.000001139 0.002322943 13 8 -0.000641717 -0.000000677 0.000525870 14 6 0.001972925 -0.000127042 -0.003216476 15 1 0.000249704 0.000011489 -0.000461657 16 1 0.000126349 0.000035900 -0.000163243 17 6 0.001972837 0.000128274 -0.003216145 18 1 0.000249691 -0.000011323 -0.000461618 19 1 0.000126349 -0.000035816 -0.000163258 ------------------------------------------------------------------- Cartesian Forces: Max 0.005736143 RMS 0.001277940 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 = 0.004245329 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.17545 # 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 0.707624 0.743997 -0.698588 2 6 0 0.707540 -0.743657 -0.698860 3 6 0 1.858761 -1.415749 -0.073501 4 6 0 2.896143 -0.728872 0.442600 5 6 0 2.896232 0.728548 0.442855 6 6 0 1.858931 1.415731 -0.073003 7 1 0 1.836990 -2.505938 -0.063148 8 1 0 3.756956 -1.229902 0.883891 9 1 0 3.757107 1.229319 0.884317 10 1 0 1.837294 2.505919 -0.062273 11 16 0 -1.884791 0.000003 0.487221 12 8 0 -1.393611 -0.000598 1.804311 13 8 0 -3.111300 0.000054 -0.206018 14 6 0 -0.297843 -1.480530 -1.208178 15 1 0 -0.322939 -2.560437 -1.143695 16 1 0 -1.123900 -1.088889 -1.787158 17 6 0 -0.297686 1.481168 -1.207617 18 1 0 -0.322658 2.561055 -1.142743 19 1 0 -1.123810 1.089827 -1.786701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487654 0.000000 3 C 2.525936 1.472445 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 2.525937 2.831481 2.437413 1.346968 7 H 3.498761 2.187561 1.090455 2.129683 3.440921 8 H 3.962189 3.469939 2.134077 1.089388 2.184236 9 H 3.469939 3.962190 3.393747 2.184236 1.089388 10 H 2.187561 3.498761 3.921743 3.440920 2.129683 11 S 2.946232 2.946184 4.041404 4.836382 4.836417 12 O 3.351733 3.351542 4.013322 4.559236 4.559382 13 O 3.921766 3.921675 5.169484 6.086165 6.086228 14 C 2.493825 1.346544 2.437751 3.673093 4.219959 15 H 3.489909 2.135522 2.686158 4.029076 4.868021 16 H 2.810503 2.158181 3.455390 4.611093 4.943429 17 C 1.346543 2.493824 3.785316 4.219957 3.673092 18 H 2.135522 3.489908 4.660133 4.868019 4.029075 19 H 2.158179 2.810499 4.255432 4.943428 4.611093 6 7 8 9 10 6 C 0.000000 7 H 3.921743 0.000000 8 H 3.393747 2.492273 0.000000 9 H 2.134077 4.305425 2.459221 0.000000 10 H 1.090455 5.011857 4.305425 2.492272 0.000000 11 S 4.041484 4.520432 5.787861 5.787912 4.520561 12 O 4.013642 4.494543 5.374636 5.374847 4.495054 13 O 5.169625 5.548511 7.062127 7.062219 5.548748 14 C 3.785317 2.630602 4.569570 5.307018 4.665156 15 H 4.660134 2.415750 4.746259 5.926370 5.612846 16 H 4.255435 3.707709 5.565711 6.027860 4.966542 17 C 2.437750 4.665155 5.307017 4.569569 2.630601 18 H 2.686157 5.612844 5.926369 4.746259 2.415750 19 H 3.455390 4.966538 6.027859 5.565712 3.707709 11 12 13 14 15 11 S 0.000000 12 O 1.405697 0.000000 13 O 1.408865 2.644215 0.000000 14 C 2.754044 3.530722 3.333465 0.000000 15 H 3.413960 4.048439 3.900039 1.082122 0.000000 16 H 2.633902 3.762415 2.763252 1.082114 1.794725 17 C 2.754129 3.531061 3.333665 2.961699 4.042190 18 H 3.414093 4.048967 3.900347 4.042190 5.121492 19 H 2.633918 3.762603 2.763382 2.761095 3.792002 16 17 18 19 16 H 0.000000 17 C 2.761103 0.000000 18 H 3.792011 1.082121 0.000000 19 H 2.178716 1.082113 1.794725 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079515 0.6663492 0.6356639 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3625834647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000391 0.000000 -0.000615 Rot= 1.000000 0.000000 0.000083 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648848873931E-02 A.U. after 12 cycles NFock= 11 Conv=0.49D-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=2.10D-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= 57 RMS=1.53D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.42D-08 Max=4.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.69D-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 0.000666783 0.000041019 -0.000976490 2 6 0.000666730 -0.000040555 -0.000976532 3 6 0.000264505 -0.000002384 -0.000130543 4 6 -0.000049098 -0.000006195 0.000504066 5 6 -0.000048972 0.000005991 0.000503954 6 6 0.000264707 0.000002479 -0.000130660 7 1 0.000015611 0.000000678 -0.000000231 8 1 -0.000032252 0.000001487 0.000092525 9 1 -0.000032229 -0.000001524 0.000092502 10 1 0.000015644 -0.000000673 -0.000000252 11 16 -0.003875487 0.000000296 0.005123995 12 8 -0.001419144 -0.000001208 0.002210734 13 8 -0.000604032 -0.000000790 0.000612376 14 6 0.001753788 -0.000007517 -0.002898941 15 1 0.000208269 0.000018994 -0.000400035 16 1 0.000121581 0.000043020 -0.000163841 17 6 0.001753752 0.000008664 -0.002898752 18 1 0.000208263 -0.000018845 -0.000400013 19 1 0.000121582 -0.000042938 -0.000163863 ------------------------------------------------------------------- Cartesian Forces: Max 0.005123995 RMS 0.001153750 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 = 0.003854624 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.41970 # 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 0.711268 0.744106 -0.703800 2 6 0 0.711183 -0.743764 -0.704072 3 6 0 1.860220 -1.415788 -0.074277 4 6 0 2.895802 -0.728925 0.445303 5 6 0 2.895891 0.728600 0.445557 6 6 0 1.860391 1.415770 -0.073780 7 1 0 1.838071 -2.505950 -0.063393 8 1 0 3.754954 -1.229862 0.889889 9 1 0 3.755106 1.229277 0.890314 10 1 0 1.838377 2.505931 -0.062520 11 16 0 -1.891981 0.000004 0.496927 12 8 0 -1.399464 -0.000602 1.812924 13 8 0 -3.113698 0.000051 -0.203454 14 6 0 -0.289051 -1.480350 -1.222938 15 1 0 -0.311033 -2.560665 -1.167246 16 1 0 -1.116786 -1.085543 -1.797141 17 6 0 -0.288894 1.480994 -1.222376 18 1 0 -0.310752 2.561291 -1.166293 19 1 0 -1.116697 1.086486 -1.796686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487871 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 2.831558 2.437466 1.346913 7 H 3.498953 2.187612 1.090442 2.129644 3.440978 8 H 3.962376 3.470092 2.134057 1.089374 2.184261 9 H 3.470092 3.962376 3.393729 2.184260 1.089374 10 H 2.187611 3.498953 3.921797 3.440977 2.129644 11 S 2.961813 2.961766 4.050895 4.843229 4.843265 12 O 3.368038 3.367846 4.023657 4.566197 4.566345 13 O 3.928654 3.928561 5.173117 6.088217 6.088280 14 C 2.493661 1.346198 2.437818 3.673004 4.219857 15 H 3.490186 2.135553 2.686944 4.029812 4.868754 16 H 2.807987 2.157101 3.455414 4.610488 4.941901 17 C 1.346197 2.493660 3.785256 4.219856 3.673003 18 H 2.135552 3.490185 4.660770 4.868753 4.029811 19 H 2.157099 2.807983 4.253246 4.941900 4.610488 6 7 8 9 10 6 C 0.000000 7 H 3.921797 0.000000 8 H 3.393729 2.492305 0.000000 9 H 2.134057 4.305404 2.459140 0.000000 10 H 1.090441 5.011881 4.305403 2.492305 0.000000 11 S 4.050975 4.528471 5.792655 5.792707 4.528601 12 O 4.023980 4.503217 5.378763 5.378977 4.503733 13 O 5.173262 5.551547 7.063034 7.063128 5.551788 14 C 3.785257 2.630789 4.569546 5.306893 4.665078 15 H 4.660771 2.416637 4.747114 5.927116 5.613447 16 H 4.253248 3.708722 5.565501 6.026287 4.963928 17 C 2.437817 4.665077 5.306892 4.569546 2.630788 18 H 2.686943 5.613445 5.927115 4.747113 2.416637 19 H 3.455414 4.963925 6.026286 5.565502 3.708722 11 12 13 14 15 11 S 0.000000 12 O 1.405140 0.000000 13 O 1.408235 2.646578 0.000000 14 C 2.778267 3.555154 3.348068 0.000000 15 H 3.438880 4.076765 3.916770 1.081974 0.000000 16 H 2.653693 3.780154 2.775969 1.082002 1.794991 17 C 2.778349 3.555494 3.348270 2.961344 4.042096 18 H 3.439008 4.077294 3.917080 4.042096 5.121957 19 H 2.653708 3.780343 2.776102 2.757323 3.787744 16 17 18 19 16 H 0.000000 17 C 2.757330 0.000000 18 H 3.787751 1.081973 0.000000 19 H 2.172029 1.082001 1.794991 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7954629 0.6633153 0.6344737 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0542121767 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000375 0.000000 -0.000603 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.698137829994E-02 A.U. after 12 cycles NFock= 11 Conv=0.50D-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= 57 RMS=1.51D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 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 0.000678107 0.000032016 -0.000983609 2 6 0.000678044 -0.000031547 -0.000983626 3 6 0.000267650 -0.000005361 -0.000169611 4 6 -0.000073788 -0.000006421 0.000507907 5 6 -0.000073666 0.000006220 0.000507811 6 6 0.000267853 0.000005472 -0.000169715 7 1 0.000017534 0.000000285 -0.000007874 8 1 -0.000035523 0.000001648 0.000093355 9 1 -0.000035501 -0.000001686 0.000093335 10 1 0.000017567 -0.000000276 -0.000007892 11 16 -0.003344757 0.000000529 0.004561223 12 8 -0.001491655 -0.000001269 0.002096301 13 8 -0.000568962 -0.000000888 0.000675803 14 6 0.001559220 0.000067600 -0.002601589 15 1 0.000174102 0.000022346 -0.000345157 16 1 0.000115215 0.000045623 -0.000159984 17 6 0.001559238 -0.000066536 -0.002601518 18 1 0.000174103 -0.000022213 -0.000345147 19 1 0.000115220 -0.000045543 -0.000160012 ------------------------------------------------------------------- Cartesian Forces: Max 0.004561223 RMS 0.001041141 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 = 0.003483534 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 3.66396 # 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 0.715293 0.744188 -0.709542 2 6 0 0.715208 -0.743843 -0.709814 3 6 0 1.861826 -1.415849 -0.075358 4 6 0 2.895299 -0.728973 0.448288 5 6 0 2.895389 0.728647 0.448542 6 6 0 1.861999 1.415832 -0.074862 7 1 0 1.839396 -2.505987 -0.064186 8 1 0 3.752584 -1.229820 0.896534 9 1 0 3.752738 1.229232 0.896959 10 1 0 1.839705 2.505968 -0.063314 11 16 0 -1.898794 0.000005 0.506430 12 8 0 -1.406165 -0.000608 1.821895 13 8 0 -3.116176 0.000046 -0.200398 14 6 0 -0.280448 -1.479828 -1.237499 15 1 0 -0.300034 -2.560420 -1.189611 16 1 0 -1.109328 -1.081913 -1.807722 17 6 0 -0.280290 1.480479 -1.236936 18 1 0 -0.299752 2.561055 -1.188657 19 1 0 -1.109238 1.082862 -1.807269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488030 0.000000 3 C 2.526359 1.472706 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 2.526359 2.831681 2.437537 1.346874 7 H 3.499104 2.187644 1.090426 2.129634 3.441056 8 H 3.962490 3.470185 2.134045 1.089362 2.184279 9 H 3.470185 3.962491 3.393730 2.184279 1.089362 10 H 2.187644 3.499104 3.921898 3.441055 2.129633 11 S 2.977557 2.977510 4.060221 4.849549 4.849584 12 O 3.385776 3.385583 4.035126 4.573828 4.573978 13 O 3.936131 3.936036 5.176959 6.090165 6.090230 14 C 2.493288 1.345903 2.438032 3.673014 4.219720 15 H 3.490241 2.135620 2.687981 4.030765 4.869521 16 H 2.805331 2.156067 3.455482 4.609901 4.940305 17 C 1.345902 2.493287 3.785055 4.219719 3.673013 18 H 2.135620 3.490241 4.661289 4.869520 4.030765 19 H 2.156065 2.805327 4.250917 4.940304 4.609901 6 7 8 9 10 6 C 0.000000 7 H 3.921899 0.000000 8 H 3.393730 2.492363 0.000000 9 H 2.134045 4.305408 2.459053 0.000000 10 H 1.090425 5.011955 4.305407 2.492363 0.000000 11 S 4.060299 4.536482 5.796786 5.796838 4.536610 12 O 4.035453 4.513080 5.383303 5.383520 4.513603 13 O 5.177107 5.554859 7.063689 7.063786 5.555105 14 C 3.785056 2.631236 4.569677 5.306741 4.664797 15 H 4.661291 2.417996 4.748285 5.927916 5.613851 16 H 4.250920 3.709835 5.565346 6.024647 4.961114 17 C 2.438031 4.664796 5.306740 4.569677 2.631235 18 H 2.687980 5.613849 5.927915 4.748285 2.417996 19 H 3.455481 4.961111 6.024647 5.565346 3.709835 11 12 13 14 15 11 S 0.000000 12 O 1.404683 0.000000 13 O 1.407702 2.648360 0.000000 14 C 2.801828 3.579836 3.362583 0.000000 15 H 3.462422 4.104307 3.932581 1.081830 0.000000 16 H 2.673780 3.798875 2.789546 1.081912 1.795272 17 C 2.801907 3.580176 3.362788 2.960307 4.041224 18 H 3.462547 4.104838 3.932895 4.041224 5.121475 19 H 2.673795 3.799066 2.789682 2.752983 3.782832 16 17 18 19 16 H 0.000000 17 C 2.752990 0.000000 18 H 3.782839 1.081829 0.000000 19 H 2.164775 1.081912 1.795272 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7831041 0.6602556 0.6332914 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7456801761 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000361 0.000000 -0.000589 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742920711900E-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=2.48D-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= 57 RMS=1.49D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 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 0.000675498 0.000025170 -0.000976684 2 6 0.000675423 -0.000024697 -0.000976677 3 6 0.000269647 -0.000006179 -0.000204549 4 6 -0.000096370 -0.000006977 0.000505910 5 6 -0.000096251 0.000006780 0.000505825 6 6 0.000269850 0.000006304 -0.000204642 7 1 0.000019560 0.000000045 -0.000015046 8 1 -0.000038411 0.000001811 0.000092979 9 1 -0.000038390 -0.000001848 0.000092962 10 1 0.000019593 -0.000000035 -0.000015063 11 16 -0.002874949 0.000000737 0.004054590 12 8 -0.001537077 -0.000001320 0.001981154 13 8 -0.000535378 -0.000000972 0.000716823 14 6 0.001389023 0.000107426 -0.002328432 15 1 0.000146661 0.000022755 -0.000297219 16 1 0.000107900 0.000044610 -0.000153110 17 6 0.001389095 -0.000106441 -0.002328460 18 1 0.000146669 -0.000022637 -0.000297220 19 1 0.000107909 -0.000044533 -0.000153142 ------------------------------------------------------------------- Cartesian Forces: Max 0.004054590 RMS 0.000940473 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 = 0.003157170 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 3.90822 # 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 0.719646 0.744248 -0.715772 2 6 0 0.719561 -0.743900 -0.716044 3 6 0 1.863581 -1.415926 -0.076762 4 6 0 2.894625 -0.729016 0.451542 5 6 0 2.894715 0.728689 0.451795 6 6 0 1.863755 1.415909 -0.076266 7 1 0 1.840995 -2.506043 -0.065578 8 1 0 3.749842 -1.229777 0.903793 9 1 0 3.749997 1.229186 0.904216 10 1 0 1.841306 2.506026 -0.064707 11 16 0 -1.905223 0.000007 0.515709 12 8 0 -1.413684 -0.000615 1.831197 13 8 0 -3.118728 0.000042 -0.196888 14 6 0 -0.272017 -1.479092 -1.251808 15 1 0 -0.289788 -2.559860 -1.210786 16 1 0 -1.101627 -1.078193 -1.818735 17 6 0 -0.271859 1.479749 -1.251246 18 1 0 -0.289505 2.560503 -1.209832 19 1 0 -1.101535 1.079148 -1.818285 --------------------------------------------------------------------- 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 2.874659 2.437618 1.457705 0.000000 6 C 1.472780 2.526513 2.831835 2.437618 1.346848 7 H 3.499224 2.187664 1.090409 2.129642 3.441147 8 H 3.962556 3.470238 2.134038 1.089353 2.184292 9 H 3.470238 3.962556 3.393744 2.184292 1.089353 10 H 2.187663 3.499224 3.922033 3.441147 2.129641 11 S 2.993389 2.993344 4.069370 4.855320 4.855355 12 O 3.404845 3.404650 4.047700 4.582089 4.582241 13 O 3.944135 3.944038 5.181004 6.091995 6.092062 14 C 2.492784 1.345651 2.438340 3.673096 4.219568 15 H 3.490147 2.135712 2.689162 4.031849 4.870297 16 H 2.802651 2.155088 3.455574 4.609350 4.938712 17 C 1.345651 2.492783 3.784765 4.219567 3.673095 18 H 2.135712 3.490146 4.661718 4.870296 4.031849 19 H 2.155086 2.802647 4.248554 4.938711 4.609350 6 7 8 9 10 6 C 0.000000 7 H 3.922033 0.000000 8 H 3.393744 2.492435 0.000000 9 H 2.134038 4.305430 2.458963 0.000000 10 H 1.090409 5.012069 4.305430 2.492435 0.000000 11 S 4.069448 4.544485 5.800237 5.800287 4.544612 12 O 4.048031 4.524142 5.388220 5.388441 4.524672 13 O 5.181155 5.558468 7.064079 7.064178 5.558720 14 C 3.784766 2.631841 4.569915 5.306581 4.664387 15 H 4.661719 2.419635 4.749650 5.928741 5.614113 16 H 4.248556 3.710975 5.565239 6.023015 4.958235 17 C 2.438339 4.664386 5.306581 4.569915 2.631840 18 H 2.689162 5.614111 5.928740 4.749650 2.419634 19 H 3.455573 4.958232 6.023015 5.565239 3.710974 11 12 13 14 15 11 S 0.000000 12 O 1.404322 0.000000 13 O 1.407263 2.649587 0.000000 14 C 2.824751 3.604750 3.377049 0.000000 15 H 3.484730 4.131167 3.947656 1.081692 0.000000 16 H 2.694052 3.818450 2.803868 1.081840 1.795556 17 C 2.824827 3.605093 3.377258 2.958841 4.039852 18 H 3.484850 4.131702 3.947978 4.039852 5.120364 19 H 2.694065 3.818644 2.804009 2.748379 3.777614 16 17 18 19 16 H 0.000000 17 C 2.748386 0.000000 18 H 3.777621 1.081692 0.000000 19 H 2.157341 1.081840 1.795557 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7708585 0.6571835 0.6321123 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4368635338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000348 0.000000 -0.000573 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783683876978E-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=1.49D-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= 57 RMS=1.48D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 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 0.000661749 0.000019935 -0.000957338 2 6 0.000661663 -0.000019464 -0.000957308 3 6 0.000269895 -0.000005202 -0.000233192 4 6 -0.000115693 -0.000007751 0.000497527 5 6 -0.000115578 0.000007562 0.000497456 6 6 0.000270097 0.000005338 -0.000233279 7 1 0.000021442 -0.000000027 -0.000021276 8 1 -0.000040760 0.000001961 0.000091341 9 1 -0.000040740 -0.000001997 0.000091327 10 1 0.000021474 0.000000040 -0.000021291 11 16 -0.002467492 0.000000923 0.003606778 12 8 -0.001557540 -0.000001365 0.001866560 13 8 -0.000502256 -0.000001042 0.000736998 14 6 0.001241614 0.000121817 -0.002081610 15 1 0.000124977 0.000021290 -0.000255971 16 1 0.000100204 0.000041129 -0.000144495 17 6 0.001241738 -0.000120906 -0.002081717 18 1 0.000124992 -0.000021186 -0.000255982 19 1 0.000100216 -0.000041055 -0.000144529 ------------------------------------------------------------------- Cartesian Forces: Max 0.003606778 RMS 0.000851403 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 = 0.002901649 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 4.15249 # 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 0.724274 0.744292 -0.722434 2 6 0 0.724188 -0.743941 -0.722705 3 6 0 1.865478 -1.416009 -0.078487 4 6 0 2.893778 -0.729055 0.455033 5 6 0 2.893870 0.728726 0.455286 6 6 0 1.865653 1.415994 -0.077992 7 1 0 1.842880 -2.506114 -0.067582 8 1 0 3.746738 -1.229735 0.911599 9 1 0 3.746894 1.229141 0.912021 10 1 0 1.843193 2.506097 -0.066712 11 16 0 -1.911277 0.000010 0.524764 12 8 0 -1.421970 -0.000622 1.840794 13 8 0 -3.121339 0.000036 -0.192979 14 6 0 -0.263739 -1.478250 -1.265831 15 1 0 -0.280142 -2.559121 -1.230804 16 1 0 -1.093762 -1.074547 -1.830046 17 6 0 -0.263580 1.478913 -1.265270 18 1 0 -0.279858 2.559773 -1.229850 19 1 0 -1.093670 1.075508 -1.829599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488233 0.000000 3 C 2.526641 1.472833 0.000000 4 C 2.874705 2.468687 1.346830 0.000000 5 C 2.468686 2.874706 2.437702 1.457781 0.000000 6 C 1.472832 2.526641 2.832003 2.437702 1.346830 7 H 3.499321 2.187673 1.090393 2.129660 3.441244 8 H 3.962592 3.470268 2.134036 1.089345 2.184303 9 H 3.470267 3.962592 3.393767 2.184302 1.089345 10 H 2.187672 3.499321 3.922187 3.441243 2.129660 11 S 3.009250 3.009205 4.078345 4.860550 4.860585 12 O 3.425113 3.424916 4.061315 4.590929 4.591084 13 O 3.952591 3.952491 5.185233 6.093696 6.093765 14 C 2.492217 1.345435 2.438693 3.673225 4.219417 15 H 3.489962 2.135819 2.690395 4.032984 4.871057 16 H 2.800042 2.154169 3.455670 4.608843 4.937180 17 C 1.345434 2.492216 3.784431 4.219417 3.673225 18 H 2.135819 3.489961 4.662075 4.871056 4.032984 19 H 2.154167 2.800038 4.246246 4.937179 4.608842 6 7 8 9 10 6 C 0.000000 7 H 3.922187 0.000000 8 H 3.393767 2.492511 0.000000 9 H 2.134036 4.305464 2.458877 0.000000 10 H 1.090393 5.012211 4.305464 2.492511 0.000000 11 S 4.078421 4.552496 5.803020 5.803071 4.552621 12 O 4.061651 4.536368 5.393484 5.393709 4.536906 13 O 5.185388 5.562372 7.064200 7.064302 5.562631 14 C 3.784431 2.632517 4.570218 5.306429 4.663912 15 H 4.662076 2.421388 4.751097 5.929558 5.614277 16 H 4.246248 3.712079 5.565172 6.021450 4.955408 17 C 2.438692 4.663911 5.306429 4.570217 2.632516 18 H 2.690395 5.614275 5.929557 4.751097 2.421387 19 H 3.455669 4.955405 6.021450 5.565172 3.712078 11 12 13 14 15 11 S 0.000000 12 O 1.404050 0.000000 13 O 1.406914 2.650300 0.000000 14 C 2.847080 3.629877 3.391492 0.000000 15 H 3.505962 4.157452 3.962167 1.081563 0.000000 16 H 2.714431 3.838764 2.818827 1.081782 1.795837 17 C 2.847153 3.630225 3.391706 2.957163 4.038215 18 H 3.506078 4.157993 3.962496 4.038216 5.118894 19 H 2.714444 3.838962 2.818973 2.743775 3.772388 16 17 18 19 16 H 0.000000 17 C 2.743781 0.000000 18 H 3.772394 1.081563 0.000000 19 H 2.150055 1.081782 1.795837 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7587176 0.6541100 0.6309321 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1277788007 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000337 0.000000 -0.000556 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.820875306391E-02 A.U. after 12 cycles NFock= 11 Conv=0.42D-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= 57 RMS=1.46D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.07D-08 Max=4.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.05D-09 Max=9.82D-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 0.000639796 0.000015917 -0.000927669 2 6 0.000639697 -0.000015451 -0.000927618 3 6 0.000267963 -0.000003018 -0.000254081 4 6 -0.000130927 -0.000008657 0.000482699 5 6 -0.000130817 0.000008478 0.000482640 6 6 0.000268165 0.000003162 -0.000254166 7 1 0.000022974 0.000000055 -0.000026213 8 1 -0.000042444 0.000002093 0.000088485 9 1 -0.000042426 -0.000002128 0.000088476 10 1 0.000023005 -0.000000042 -0.000026226 11 16 -0.002120810 0.000001088 0.003217164 12 8 -0.001555893 -0.000001404 0.001753681 13 8 -0.000468831 -0.000001101 0.000738545 14 6 0.001114657 0.000119888 -0.001861689 15 1 0.000107935 0.000018826 -0.000220902 16 1 0.000092578 0.000036290 -0.000135152 17 6 0.001114828 -0.000119044 -0.001861863 18 1 0.000107956 -0.000018735 -0.000220922 19 1 0.000092594 -0.000036219 -0.000135188 ------------------------------------------------------------------- Cartesian Forces: Max 0.003217164 RMS 0.000773108 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 = 0.002746307 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 4.39676 # 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 0.729124 0.744326 -0.729463 2 6 0 0.729037 -0.743971 -0.729734 3 6 0 1.867505 -1.416093 -0.080515 4 6 0 2.892770 -0.729089 0.458721 5 6 0 2.892862 0.728759 0.458973 6 6 0 1.867682 1.416079 -0.080021 7 1 0 1.845044 -2.506191 -0.070167 8 1 0 3.743301 -1.229696 0.919862 9 1 0 3.743459 1.229099 0.920283 10 1 0 1.845360 2.506176 -0.069298 11 16 0 -1.916979 0.000014 0.533606 12 8 0 -1.430958 -0.000630 1.850650 13 8 0 -3.123988 0.000029 -0.188740 14 6 0 -0.255593 -1.477384 -1.279553 15 1 0 -0.270960 -2.558307 -1.249731 16 1 0 -1.085791 -1.071097 -1.841556 17 6 0 -0.255432 1.478054 -1.278994 18 1 0 -0.270673 2.558967 -1.248779 19 1 0 -1.085697 1.072064 -1.841112 --------------------------------------------------------------------- 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 2.874734 2.468681 1.346818 0.000000 5 C 2.468681 2.874735 2.437785 1.457849 0.000000 6 C 1.472868 2.526748 2.832172 2.437785 1.346818 7 H 3.499401 2.187674 1.090379 2.129682 3.441340 8 H 3.962612 3.470285 2.134035 1.089339 2.184310 9 H 3.470285 3.962612 3.393794 2.184310 1.089339 10 H 2.187674 3.499401 3.922347 3.441339 2.129681 11 S 3.025096 3.025053 4.087153 4.865273 4.865307 12 O 3.446432 3.446232 4.075879 4.600298 4.600456 13 O 3.961418 3.961315 5.189616 6.095260 6.095331 14 C 2.491638 1.345248 2.439056 3.673381 4.219279 15 H 3.489732 2.135933 2.691608 4.034109 4.871781 16 H 2.797576 2.153314 3.455756 4.608383 4.935748 17 C 1.345248 2.491638 3.784085 4.219278 3.673381 18 H 2.135932 3.489732 4.662376 4.871781 4.034109 19 H 2.153312 2.797572 4.244059 4.935746 4.608383 6 7 8 9 10 6 C 0.000000 7 H 3.922348 0.000000 8 H 3.393794 2.492584 0.000000 9 H 2.134035 4.305504 2.458795 0.000000 10 H 1.090378 5.012367 4.305503 2.492584 0.000000 11 S 4.087228 4.560528 5.805183 5.805232 4.560651 12 O 4.076221 4.549677 5.399067 5.399296 4.550224 13 O 5.189777 5.566549 7.064055 7.064160 5.566817 14 C 3.784085 2.633198 4.570550 5.306293 4.663418 15 H 4.662377 2.423130 4.752539 5.930343 5.614376 16 H 4.244061 3.713099 5.565134 6.019993 4.952719 17 C 2.439055 4.663418 5.306292 4.570549 2.633197 18 H 2.691608 5.614375 5.930342 4.752540 2.423130 19 H 3.455754 4.952716 6.019992 5.565133 3.713098 11 12 13 14 15 11 S 0.000000 12 O 1.403859 0.000000 13 O 1.406646 2.650559 0.000000 14 C 2.868877 3.655196 3.405923 0.000000 15 H 3.526283 4.183260 3.976248 1.081443 0.000000 16 H 2.734876 3.859718 2.834317 1.081733 1.796107 17 C 2.868947 3.655549 3.406145 2.955438 4.036497 18 H 3.526395 4.183809 3.976587 4.036497 5.117274 19 H 2.734887 3.859920 2.834470 2.739363 3.767376 16 17 18 19 16 H 0.000000 17 C 2.739369 0.000000 18 H 3.767382 1.081443 0.000000 19 H 2.143161 1.081732 1.796108 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7466794 0.6510436 0.6297474 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8185688664 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000328 0.000000 -0.000540 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.854895939517E-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=1.18D-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= 57 RMS=1.45D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.04D-08 Max=3.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.98D-09 Max=9.40D-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 0.000612291 0.000012835 -0.000889931 2 6 0.000612186 -0.000012380 -0.000889862 3 6 0.000263615 -0.000000237 -0.000266687 4 6 -0.000141593 -0.000009589 0.000461895 5 6 -0.000141489 0.000009421 0.000461850 6 6 0.000263820 0.000000387 -0.000266771 7 1 0.000024013 0.000000257 -0.000029679 8 1 -0.000043389 0.000002202 0.000084554 9 1 -0.000043372 -0.000002236 0.000084546 10 1 0.000024045 -0.000000242 -0.000029692 11 16 -0.001831057 0.000001232 0.002882629 12 8 -0.001535435 -0.000001437 0.001643644 13 8 -0.000434708 -0.000001147 0.000724097 14 6 0.001005565 0.000109012 -0.001667974 15 1 0.000094487 0.000016007 -0.000191371 16 1 0.000085352 0.000031004 -0.000125804 17 6 0.001005783 -0.000108228 -0.001668203 18 1 0.000094515 -0.000015924 -0.000191398 19 1 0.000085371 -0.000030937 -0.000125843 ------------------------------------------------------------------- Cartesian Forces: Max 0.002882629 RMS 0.000704484 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 = 0.002713159 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 4.64105 # 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 0.734151 0.744351 -0.736792 2 6 0 0.734063 -0.743993 -0.737062 3 6 0 1.869646 -1.416172 -0.082811 4 6 0 2.891619 -0.729120 0.462554 5 6 0 2.891712 0.728788 0.462805 6 6 0 1.869825 1.416160 -0.082317 7 1 0 1.847462 -2.506271 -0.073268 8 1 0 3.739572 -1.229661 0.928475 9 1 0 3.739732 1.229060 0.928896 10 1 0 1.847782 2.506257 -0.072400 11 16 0 -1.922371 0.000018 0.542261 12 8 0 -1.440572 -0.000639 1.860725 13 8 0 -3.126649 0.000022 -0.184248 14 6 0 -0.247555 -1.476550 -1.292977 15 1 0 -0.262127 -2.557489 -1.267660 16 1 0 -1.077749 -1.067916 -1.853200 17 6 0 -0.247392 1.477226 -1.292420 18 1 0 -0.261837 2.558156 -1.266712 19 1 0 -1.077652 1.068889 -1.852761 --------------------------------------------------------------------- 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 1.472894 2.526837 2.832332 2.437862 1.346808 7 H 3.499467 2.187671 1.090366 2.129702 3.441430 8 H 3.962625 3.470299 2.134036 1.089334 2.184317 9 H 3.470299 3.962625 3.393821 2.184317 1.089334 10 H 2.187670 3.499467 3.922504 3.441429 2.129702 11 S 3.040907 3.040865 4.095815 4.869547 4.869580 12 O 3.468649 3.468445 4.091285 4.610146 4.610307 13 O 3.970530 3.970423 5.194118 6.096683 6.096757 14 C 2.491083 1.345086 2.439403 3.673548 4.219157 15 H 3.489490 2.136047 2.692755 4.035181 4.872456 16 H 2.795292 2.152522 3.455821 4.607969 4.934434 17 C 1.345085 2.491082 3.783750 4.219157 3.673547 18 H 2.136046 3.489489 4.662631 4.872456 4.035181 19 H 2.152520 2.795288 4.242030 4.934433 4.607968 6 7 8 9 10 6 C 0.000000 7 H 3.922504 0.000000 8 H 3.393822 2.492649 0.000000 9 H 2.134036 4.305544 2.458721 0.000000 10 H 1.090365 5.012528 4.305544 2.492649 0.000000 11 S 4.095888 4.568588 5.806795 5.806844 4.568708 12 O 4.091633 4.563955 5.404950 5.405184 4.564513 13 O 5.194284 5.570961 7.063658 7.063767 5.571237 14 C 3.783750 2.633840 4.570885 5.306176 4.662939 15 H 4.662632 2.424781 4.753918 5.931078 5.614435 16 H 4.242033 3.714012 5.565111 6.018660 4.950221 17 C 2.439403 4.662938 5.306176 4.570885 2.633839 18 H 2.692755 5.614434 5.931078 4.753918 2.424781 19 H 3.455820 4.950218 6.018659 5.565111 3.714011 11 12 13 14 15 11 S 0.000000 12 O 1.403738 0.000000 13 O 1.406450 2.650429 0.000000 14 C 2.890218 3.680685 3.420341 0.000000 15 H 3.545851 4.208683 3.990004 1.081333 0.000000 16 H 2.755376 3.881232 2.850243 1.081690 1.796364 17 C 2.890286 3.681045 3.420570 2.953776 4.034818 18 H 3.545959 4.209242 3.990354 4.034818 5.115645 19 H 2.755388 3.881441 2.850403 2.735266 3.762717 16 17 18 19 16 H 0.000000 17 C 2.735272 0.000000 18 H 3.762722 1.081333 0.000000 19 H 2.136805 1.081690 1.796365 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7347471 0.6479896 0.6285551 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5094517248 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000321 0.000000 -0.000525 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.886097222457E-02 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=2.52D-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= 57 RMS=1.43D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 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 0.000010499 -0.000846350 2 6 0.000581281 -0.000010055 -0.000846267 3 6 0.000256857 0.000002637 -0.000271349 4 6 -0.000147615 -0.000010461 0.000436039 5 6 -0.000147513 0.000010304 0.000435999 6 6 0.000257061 -0.000002484 -0.000271433 7 1 0.000024502 0.000000528 -0.000031677 8 1 -0.000043573 0.000002287 0.000079748 9 1 -0.000043558 -0.000002318 0.000079742 10 1 0.000024532 -0.000000513 -0.000031688 11 16 -0.001592842 0.000001362 0.002598318 12 8 -0.001499709 -0.000001467 0.001537509 13 8 -0.000399823 -0.000001186 0.000696562 14 6 0.000911849 0.000094454 -0.001498810 15 1 0.000083760 0.000013253 -0.000166681 16 1 0.000078734 0.000025896 -0.000116907 17 6 0.000912109 -0.000093724 -0.001499091 18 1 0.000083794 -0.000013180 -0.000166714 19 1 0.000078757 -0.000025832 -0.000116947 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598318 RMS 0.000644329 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 = 0.002804912 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 4.88534 # 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 0.739313 0.744372 -0.744351 2 6 0 0.739224 -0.744009 -0.744621 3 6 0 1.871882 -1.416244 -0.085330 4 6 0 2.890349 -0.729147 0.466476 5 6 0 2.890443 0.728814 0.466727 6 6 0 1.872062 1.416233 -0.084837 7 1 0 1.850099 -2.506348 -0.076793 8 1 0 3.735605 -1.229630 0.937325 9 1 0 3.735766 1.229026 0.937745 10 1 0 1.850421 2.506336 -0.075927 11 16 0 -1.927502 0.000023 0.550764 12 8 0 -1.450734 -0.000650 1.870988 13 8 0 -3.129295 0.000014 -0.179586 14 6 0 -0.239602 -1.475780 -1.306123 15 1 0 -0.253550 -2.556710 -1.284704 16 1 0 -1.069646 -1.065033 -1.864947 17 6 0 -0.239437 1.476462 -1.305568 18 1 0 -0.253256 2.557385 -1.283759 19 1 0 -1.069547 1.066013 -1.864513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488381 0.000000 3 C 2.526912 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 1.472914 2.526912 2.832477 2.437931 1.346800 7 H 3.499522 2.187664 1.090355 2.129720 3.441512 8 H 3.962636 3.470313 2.134037 1.089330 2.184322 9 H 3.470312 3.962636 3.393847 2.184322 1.089330 10 H 2.187664 3.499522 3.922651 3.441511 2.129720 11 S 3.056678 3.056638 4.104357 4.873447 4.873479 12 O 3.491613 3.491405 4.107415 4.620429 4.620593 13 O 3.979844 3.979733 5.198696 6.097966 6.098042 14 C 2.490569 1.344943 2.439722 3.673712 4.219053 15 H 3.489254 2.136158 2.693811 4.036176 4.873076 16 H 2.793208 2.151790 3.455861 4.607593 4.933244 17 C 1.344943 2.490568 3.783437 4.219053 3.673712 18 H 2.136158 3.489253 4.662850 4.873075 4.036176 19 H 2.151787 2.793204 4.240176 4.933243 4.607592 6 7 8 9 10 6 C 0.000000 7 H 3.922651 0.000000 8 H 3.393848 2.492705 0.000000 9 H 2.134037 4.305583 2.458656 0.000000 10 H 1.090354 5.012684 4.305583 2.492705 0.000000 11 S 4.104428 4.576679 5.807948 5.807996 4.576795 12 O 4.107770 4.579069 5.411121 5.411361 4.579638 13 O 5.198867 5.575551 7.063028 7.063141 5.575838 14 C 3.783438 2.634420 4.571205 5.306078 4.662491 15 H 4.662851 2.426298 4.755198 5.931754 5.614470 16 H 4.240179 3.714807 5.565093 6.017456 4.947935 17 C 2.439721 4.662491 5.306078 4.571205 2.634419 18 H 2.693811 5.614469 5.931754 4.755198 2.426298 19 H 3.455859 4.947932 6.017455 5.565092 3.714806 11 12 13 14 15 11 S 0.000000 12 O 1.403674 0.000000 13 O 1.406313 2.649985 0.000000 14 C 2.911190 3.706330 3.434731 0.000000 15 H 3.564820 4.233802 4.003502 1.081232 0.000000 16 H 2.775954 3.903249 2.866518 1.081652 1.796606 17 C 2.911255 3.706698 3.434970 2.952242 4.033250 18 H 3.564924 4.234374 4.003867 4.033250 5.114095 19 H 2.775966 3.903465 2.866687 2.731542 3.758477 16 17 18 19 16 H 0.000000 17 C 2.731547 0.000000 18 H 3.758482 1.081231 0.000000 19 H 2.131046 1.081652 1.796607 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7229262 0.6449503 0.6273524 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2006571704 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000316 0.000000 -0.000513 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.914783680093E-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=1.19D-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= 57 RMS=1.42D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 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 0.000548787 0.000008755 -0.000798996 2 6 0.000548665 -0.000008325 -0.000798895 3 6 0.000247881 0.000005262 -0.000269096 4 6 -0.000149239 -0.000011174 0.000406349 5 6 -0.000149140 0.000011030 0.000406314 6 6 0.000248085 -0.000005108 -0.000269179 7 1 0.000024447 0.000000818 -0.000032350 8 1 -0.000043035 0.000002343 0.000074313 9 1 -0.000043020 -0.000002372 0.000074308 10 1 0.000024477 -0.000000802 -0.000032361 11 16 -0.001399832 0.000001483 0.002358363 12 8 -0.001452307 -0.000001497 0.001436244 13 8 -0.000364434 -0.000001221 0.000658942 14 6 0.000831246 0.000079474 -0.001351934 15 1 0.000075083 0.000010796 -0.000146137 16 1 0.000072822 0.000021316 -0.000108704 17 6 0.000831546 -0.000078792 -0.001352258 18 1 0.000075121 -0.000010729 -0.000146176 19 1 0.000072847 -0.000021256 -0.000108745 ------------------------------------------------------------------- Cartesian Forces: Max 0.002358363 RMS 0.000591475 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 = 0.002996937 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.12964 # 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 0.744577 0.744387 -0.752078 2 6 0 0.744486 -0.744021 -0.752347 3 6 0 1.874190 -1.416308 -0.088023 4 6 0 2.888990 -0.729170 0.470431 5 6 0 2.889085 0.728836 0.470683 6 6 0 1.874372 1.416298 -0.087531 7 1 0 1.852907 -2.506420 -0.080640 8 1 0 3.731458 -1.229603 0.946295 9 1 0 3.731621 1.228995 0.946714 10 1 0 1.853234 2.506410 -0.079775 11 16 0 -1.932431 0.000028 0.559159 12 8 0 -1.461366 -0.000661 1.881408 13 8 0 -3.131897 0.000004 -0.174834 14 6 0 -0.231711 -1.475087 -1.319019 15 1 0 -0.245156 -2.555992 -1.300980 16 1 0 -1.061481 -1.062450 -1.876790 17 6 0 -0.231542 1.475775 -1.318468 18 1 0 -0.244857 2.556675 -1.300040 19 1 0 -1.061378 1.063436 -1.876361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488408 0.000000 3 C 2.526974 1.472931 0.000000 4 C 2.874789 2.468664 1.346792 0.000000 5 C 2.468664 2.874789 2.437992 1.458006 0.000000 6 C 1.472931 2.526974 2.832606 2.437992 1.346792 7 H 3.499568 2.187656 1.090345 2.129734 3.441584 8 H 3.962647 3.470328 2.134038 1.089327 2.184327 9 H 3.470327 3.962647 3.393871 2.184326 1.089326 10 H 2.187655 3.499568 3.922783 3.441584 2.129733 11 S 3.072423 3.072384 4.112811 4.877059 4.877090 12 O 3.515186 3.514973 4.124155 4.631110 4.631278 13 O 3.989282 3.989166 5.203305 6.099110 6.099189 14 C 2.490105 1.344818 2.440005 3.673866 4.218965 15 H 3.489035 2.136265 2.694767 4.037084 4.873638 16 H 2.791322 2.151113 3.455874 4.607249 4.932170 17 C 1.344817 2.490105 3.783153 4.218965 3.673866 18 H 2.136265 3.489035 4.663040 4.873637 4.037084 19 H 2.151110 2.791318 4.238495 4.932168 4.607247 6 7 8 9 10 6 C 0.000000 7 H 3.922783 0.000000 8 H 3.393871 2.492751 0.000000 9 H 2.134038 4.305618 2.458598 0.000000 10 H 1.090345 5.012831 4.305618 2.492751 0.000000 11 S 4.112880 4.584802 5.808744 5.808790 4.584915 12 O 4.124518 4.594874 5.417579 5.417824 4.595456 13 O 5.203484 5.580261 7.062189 7.062306 5.580559 14 C 3.783154 2.634931 4.571500 5.305996 4.662085 15 H 4.663040 2.427665 4.756365 5.932369 5.614490 16 H 4.238498 3.715489 5.565070 6.016370 4.945865 17 C 2.440004 4.662084 5.305996 4.571500 2.634931 18 H 2.694767 5.614489 5.932369 4.756365 2.427665 19 H 3.455872 4.945862 6.016369 5.565070 3.715489 11 12 13 14 15 11 S 0.000000 12 O 1.403655 0.000000 13 O 1.406223 2.649303 0.000000 14 C 2.931888 3.732120 3.449077 0.000000 15 H 3.583330 4.258695 4.016790 1.081139 0.000000 16 H 2.796651 3.925730 2.883069 1.081617 1.796834 17 C 2.931950 3.732498 3.449327 2.950862 4.031828 18 H 3.583430 4.259282 4.017170 4.031828 5.112667 19 H 2.796663 3.925955 2.883250 2.728200 3.754669 16 17 18 19 16 H 0.000000 17 C 2.728206 0.000000 18 H 3.754674 1.081139 0.000000 19 H 2.125886 1.081617 1.796835 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7112222 0.6419254 0.6261367 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8923776797 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000314 0.000000 -0.000503 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.941219043176E-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=2.53D-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= 57 RMS=1.40D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=3.94D-08 Max=3.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.74D-09 Max=8.19D-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 0.000515706 0.000007487 -0.000749728 2 6 0.000515578 -0.000007070 -0.000749614 3 6 0.000237059 0.000007446 -0.000261349 4 6 -0.000146979 -0.000011660 0.000374184 5 6 -0.000146884 0.000011530 0.000374154 6 6 0.000237263 -0.000007296 -0.000261433 7 1 0.000023910 0.000001082 -0.000031937 8 1 -0.000041857 0.000002367 0.000068502 9 1 -0.000041843 -0.000002394 0.000068499 10 1 0.000023940 -0.000001067 -0.000031948 11 16 -0.001245287 0.000001589 0.002156474 12 8 -0.001396742 -0.000001522 0.001340664 13 8 -0.000329024 -0.000001248 0.000614234 14 6 0.000761785 0.000065788 -0.001224763 15 1 0.000067963 0.000008723 -0.000129073 16 1 0.000067629 0.000017402 -0.000101289 17 6 0.000762118 -0.000065149 -0.001225129 18 1 0.000068006 -0.000008664 -0.000129117 19 1 0.000067659 -0.000017344 -0.000101333 ------------------------------------------------------------------- Cartesian Forces: Max 0.002156474 RMS 0.000544886 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 = 0.003248192 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 5.37395 # 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 0.749915 0.744400 -0.759916 2 6 0 0.749823 -0.744029 -0.760183 3 6 0 1.876552 -1.416363 -0.090842 4 6 0 2.887572 -0.729191 0.474367 5 6 0 2.887668 0.728855 0.474618 6 6 0 1.876736 1.416354 -0.090351 7 1 0 1.855841 -2.506486 -0.084704 8 1 0 3.727191 -1.229580 0.955278 9 1 0 3.727355 1.228968 0.955697 10 1 0 1.856171 2.506478 -0.083840 11 16 0 -1.937215 0.000035 0.567489 12 8 0 -1.472399 -0.000674 1.891963 13 8 0 -3.134428 -0.000006 -0.170069 14 6 0 -0.223858 -1.474473 -1.331701 15 1 0 -0.236886 -2.555343 -1.316608 16 1 0 -1.053239 -1.060147 -1.888735 17 6 0 -0.223686 1.475168 -1.331154 18 1 0 -0.236581 2.556034 -1.315674 19 1 0 -1.053133 1.061141 -1.888311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488430 0.000000 3 C 2.527027 1.472945 0.000000 4 C 2.874805 2.468665 1.346785 0.000000 5 C 2.468665 2.874805 2.438044 1.458045 0.000000 6 C 1.472945 2.527027 2.832717 2.438044 1.346785 7 H 3.499606 2.187647 1.090337 2.129743 3.441647 8 H 3.962658 3.470344 2.134038 1.089323 2.184330 9 H 3.470344 3.962658 3.393890 2.184330 1.089323 10 H 2.187647 3.499606 3.922899 3.441647 2.129743 11 S 3.088162 3.088125 4.121213 4.880472 4.880502 12 O 3.539248 3.539029 4.141396 4.642161 4.642334 13 O 3.998772 3.998651 5.207904 6.100122 6.100205 14 C 2.489692 1.344706 2.440252 3.674006 4.218890 15 H 3.488838 2.136366 2.695626 4.037903 4.874144 16 H 2.789621 2.150486 3.455862 4.606927 4.931198 17 C 1.344706 2.489692 3.782899 4.218890 3.674006 18 H 2.136366 3.488837 4.663205 4.874144 4.037903 19 H 2.150484 2.789617 4.236977 4.931196 4.606925 6 7 8 9 10 6 C 0.000000 7 H 3.922900 0.000000 8 H 3.393890 2.492789 0.000000 9 H 2.134038 4.305649 2.458548 0.000000 10 H 1.090337 5.012963 4.305648 2.492789 0.000000 11 S 4.121278 4.592959 5.809288 5.809331 4.593066 12 O 4.141768 4.611235 5.424327 5.424579 4.611831 13 O 5.208090 5.585026 7.061167 7.061288 5.585336 14 C 3.782899 2.635375 4.571764 5.305927 4.661721 15 H 4.663206 2.428885 4.757417 5.932924 5.614502 16 H 4.236980 3.716069 5.565036 6.015390 4.943999 17 C 2.440251 4.661721 5.305927 4.571764 2.635374 18 H 2.695626 5.614501 5.932924 4.757417 2.428885 19 H 3.455860 4.943995 6.015388 5.565035 3.716068 11 12 13 14 15 11 S 0.000000 12 O 1.403669 0.000000 13 O 1.406169 2.648456 0.000000 14 C 2.952403 3.758051 3.463360 0.000000 15 H 3.601513 4.283428 4.029895 1.081054 0.000000 16 H 2.817523 3.948652 2.899838 1.081585 1.797046 17 C 2.952464 3.758441 3.463622 2.949641 4.030560 18 H 3.601609 4.284033 4.030294 4.030559 5.111378 19 H 2.817535 3.948887 2.900031 2.725225 3.751275 16 17 18 19 16 H 0.000000 17 C 2.725230 0.000000 18 H 3.751279 1.081054 0.000000 19 H 2.121288 1.081585 1.797047 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6996395 0.6389131 0.6249052 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5847466680 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000313 0.000000 -0.000495 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.965633989932E-02 A.U. after 11 cycles NFock= 10 Conv=0.68D-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= 57 RMS=1.39D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.90D-08 Max=3.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.67D-09 Max=7.99D-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 0.000483078 0.000006596 -0.000700162 2 6 0.000482938 -0.000006194 -0.000700037 3 6 0.000224895 0.000009121 -0.000249688 4 6 -0.000141539 -0.000011887 0.000340901 5 6 -0.000141442 0.000011771 0.000340867 6 6 0.000225101 -0.000008976 -0.000249781 7 1 0.000022988 0.000001292 -0.000030707 8 1 -0.000040153 0.000002362 0.000062555 9 1 -0.000040141 -0.000002384 0.000062551 10 1 0.000023014 -0.000001278 -0.000030716 11 16 -0.001122537 0.000001692 0.001986457 12 8 -0.001336310 -0.000001552 0.001251382 13 8 -0.000294185 -0.000001271 0.000565299 14 6 0.000701767 0.000054070 -0.001114684 15 1 0.000062047 0.000007039 -0.000114879 16 1 0.000063116 0.000014152 -0.000094656 17 6 0.000702125 -0.000053473 -0.001115077 18 1 0.000062089 -0.000006983 -0.000114926 19 1 0.000063147 -0.000014098 -0.000094700 ------------------------------------------------------------------- Cartesian Forces: Max 0.001986457 RMS 0.000503695 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 = 0.003517073 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 5.61826 # 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 0.755303 0.744411 -0.767813 2 6 0 0.755210 -0.744035 -0.768079 3 6 0 1.878949 -1.416409 -0.093742 4 6 0 2.886126 -0.729209 0.478236 5 6 0 2.886223 0.728872 0.478486 6 6 0 1.879135 1.416402 -0.093251 7 1 0 1.858854 -2.506543 -0.088887 8 1 0 3.722861 -1.229559 0.964178 9 1 0 3.723027 1.228944 0.964596 10 1 0 1.859188 2.506537 -0.088025 11 16 0 -1.941908 0.000043 0.575797 12 8 0 -1.483772 -0.000687 1.902634 13 8 0 -3.136863 -0.000017 -0.165360 14 6 0 -0.216023 -1.473935 -1.344203 15 1 0 -0.228694 -2.554764 -1.331694 16 1 0 -1.044903 -1.058099 -1.900797 17 6 0 -0.215847 1.474637 -1.343661 18 1 0 -0.228383 2.555463 -1.330767 19 1 0 -1.044793 1.059100 -1.900380 --------------------------------------------------------------------- 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 2.468669 1.346777 0.000000 5 C 2.468668 2.874821 2.438088 1.458080 0.000000 6 C 1.472958 2.527072 2.832811 2.438088 1.346777 7 H 3.499637 2.187639 1.090330 2.129749 3.441701 8 H 3.962670 3.470361 2.134038 1.089319 2.184333 9 H 3.470360 3.962670 3.393905 2.184333 1.089319 10 H 2.187638 3.499637 3.923000 3.441701 2.129749 11 S 3.103920 3.103884 4.129596 4.883773 4.883801 12 O 3.563694 3.563469 4.159047 4.653564 4.653741 13 O 4.008252 4.008125 5.212453 6.101011 6.101097 14 C 2.489328 1.344606 2.440464 3.674129 4.218824 15 H 3.488662 2.136461 2.696393 4.038638 4.874600 16 H 2.788088 2.149905 3.455828 4.606621 4.930315 17 C 1.344605 2.489328 3.782673 4.218824 3.674129 18 H 2.136461 3.488661 4.663351 4.874600 4.038638 19 H 2.149903 2.788084 4.235605 4.930313 4.606619 6 7 8 9 10 6 C 0.000000 7 H 3.923000 0.000000 8 H 3.393906 2.492821 0.000000 9 H 2.134039 4.305674 2.458503 0.000000 10 H 1.090329 5.013080 4.305674 2.492821 0.000000 11 S 4.129658 4.601148 5.809679 5.809721 4.601250 12 O 4.159429 4.628025 5.431377 5.431636 4.628637 13 O 5.212647 5.589786 7.059989 7.060116 5.590109 14 C 3.782673 2.635756 4.571996 5.305866 4.661398 15 H 4.663351 2.429969 4.758359 5.933421 5.614510 16 H 4.235609 3.716559 5.564985 6.014500 4.942319 17 C 2.440464 4.661398 5.305866 4.571996 2.635755 18 H 2.696393 5.614510 5.933422 4.758360 2.429969 19 H 3.455826 4.942315 6.014497 5.564984 3.716558 11 12 13 14 15 11 S 0.000000 12 O 1.403704 0.000000 13 O 1.406140 2.647510 0.000000 14 C 2.972825 3.784124 3.477558 0.000000 15 H 3.619484 4.308063 4.042835 1.080976 0.000000 16 H 2.838626 3.972004 2.916775 1.081555 1.797243 17 C 2.972883 3.784527 3.477835 2.948572 4.029439 18 H 3.619576 4.308687 4.043255 4.029439 5.110227 19 H 2.838639 3.972250 2.916982 2.722583 3.748257 16 17 18 19 16 H 0.000000 17 C 2.722588 0.000000 18 H 3.748262 1.080975 0.000000 19 H 2.117199 1.081554 1.797244 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6881822 0.6359105 0.6236552 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2778435108 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000314 0.000000 -0.000490 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.988233643704E-02 A.U. after 11 cycles NFock= 10 Conv=0.88D-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= 57 RMS=1.38D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 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 0.000451601 0.000005980 -0.000651667 2 6 0.000451460 -0.000005595 -0.000651527 3 6 0.000211898 0.000010297 -0.000235574 4 6 -0.000133650 -0.000011835 0.000307679 5 6 -0.000133565 0.000011735 0.000307657 6 6 0.000212102 -0.000010155 -0.000235671 7 1 0.000021794 0.000001434 -0.000028936 8 1 -0.000038061 0.000002323 0.000056685 9 1 -0.000038050 -0.000002346 0.000056683 10 1 0.000021824 -0.000001420 -0.000028947 11 16 -0.001025296 0.000001791 0.001842554 12 8 -0.001273948 -0.000001580 0.001168836 13 8 -0.000260589 -0.000001295 0.000514720 14 6 0.000649719 0.000044407 -0.001019204 15 1 0.000057074 0.000005693 -0.000103030 16 1 0.000059214 0.000011500 -0.000088750 17 6 0.000650103 -0.000043844 -0.001019630 18 1 0.000057122 -0.000005644 -0.000103081 19 1 0.000059248 -0.000011446 -0.000088795 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842554 RMS 0.000467197 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 = 0.003770788 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 5.86257 # 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 0.760724 0.744419 -0.775729 2 6 0 0.760629 -0.744039 -0.775993 3 6 0 1.881364 -1.416447 -0.096684 4 6 0 2.884680 -0.729225 0.481997 5 6 0 2.884778 0.728886 0.482247 6 6 0 1.881554 1.416443 -0.096195 7 1 0 1.861905 -2.506591 -0.093109 8 1 0 3.718522 -1.229541 0.972913 9 1 0 3.718690 1.228922 0.973331 10 1 0 1.862243 2.506588 -0.092248 11 16 0 -1.946560 0.000051 0.584117 12 8 0 -1.495436 -0.000702 1.913406 13 8 0 -3.139182 -0.000029 -0.160763 14 6 0 -0.208188 -1.473466 -1.356555 15 1 0 -0.220543 -2.554249 -1.346331 16 1 0 -1.036456 -1.056277 -1.912994 17 6 0 -0.208007 1.474175 -1.356019 18 1 0 -0.220224 2.554956 -1.345412 19 1 0 -1.036340 1.057285 -1.912584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488458 0.000000 3 C 2.527109 1.472971 0.000000 4 C 2.874837 2.468674 1.346769 0.000000 5 C 2.468674 2.874837 2.438126 1.458111 0.000000 6 C 1.472970 2.527109 2.832890 2.438126 1.346769 7 H 3.499662 2.187631 1.090323 2.129753 3.441747 8 H 3.962680 3.470377 2.134038 1.089315 2.184335 9 H 3.470377 3.962680 3.393917 2.184335 1.089315 10 H 2.187631 3.499662 3.923084 3.441746 2.129752 11 S 3.119720 3.119686 4.137991 4.887039 4.887066 12 O 3.588442 3.588209 4.177030 4.665308 4.665490 13 O 4.017668 4.017534 5.216918 6.101785 6.101875 14 C 2.489008 1.344515 2.440646 3.674234 4.218766 15 H 3.488508 2.136550 2.697078 4.039296 4.875008 16 H 2.786706 2.149366 3.455775 4.606327 4.929509 17 C 1.344515 2.489007 3.782472 4.218766 3.674234 18 H 2.136550 3.488507 4.663480 4.875008 4.039296 19 H 2.149364 2.786701 4.234365 4.929506 4.606325 6 7 8 9 10 6 C 0.000000 7 H 3.923084 0.000000 8 H 3.393917 2.492847 0.000000 9 H 2.134038 4.305694 2.458463 0.000000 10 H 1.090323 5.013179 4.305694 2.492847 0.000000 11 S 4.138048 4.609371 5.810010 5.810049 4.609466 12 O 4.177422 4.645139 5.438744 5.439010 4.645768 13 O 5.217121 5.594488 7.058685 7.058817 5.594826 14 C 3.782472 2.636082 4.572195 5.305811 4.661113 15 H 4.663480 2.430931 4.759199 5.933867 5.614516 16 H 4.234369 3.716973 5.564916 6.013686 4.940807 17 C 2.440646 4.661113 5.305811 4.572195 2.636082 18 H 2.697078 5.614516 5.933867 4.759200 2.430932 19 H 3.455773 4.940802 6.013683 5.564915 3.716972 11 12 13 14 15 11 S 0.000000 12 O 1.403753 0.000000 13 O 1.406127 2.646522 0.000000 14 C 2.993226 3.810339 3.491656 0.000000 15 H 3.637337 4.332649 4.055622 1.080903 0.000000 16 H 2.860014 3.995777 2.933842 1.081526 1.797427 17 C 2.993282 3.810758 3.491948 2.947641 4.028456 18 H 3.637425 4.333296 4.056064 4.028455 5.109206 19 H 2.860028 3.996037 2.934065 2.720240 3.745577 16 17 18 19 16 H 0.000000 17 C 2.720245 0.000000 18 H 3.745582 1.080902 0.000000 19 H 2.113562 1.081526 1.797428 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6768544 0.6329145 0.6223837 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9717118940 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000316 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000085 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100920354735E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-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= 57 RMS=1.36D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 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 0.000421767 0.000005591 -0.000605322 2 6 0.000421628 -0.000005221 -0.000605178 3 6 0.000198652 0.000011027 -0.000220304 4 6 -0.000124113 -0.000011560 0.000275543 5 6 -0.000124031 0.000011470 0.000275517 6 6 0.000198853 -0.000010891 -0.000220396 7 1 0.000020426 0.000001509 -0.000026858 8 1 -0.000035717 0.000002260 0.000051058 9 1 -0.000035705 -0.000002283 0.000051057 10 1 0.000020460 -0.000001496 -0.000026873 11 16 -0.000948042 0.000001893 0.001719776 12 8 -0.001212175 -0.000001613 0.001093121 13 8 -0.000228740 -0.000001321 0.000464771 14 6 0.000604420 0.000036607 -0.000936124 15 1 0.000052847 0.000004629 -0.000093066 16 1 0.000055845 0.000009348 -0.000083479 17 6 0.000604837 -0.000036072 -0.000936588 18 1 0.000052905 -0.000004584 -0.000093125 19 1 0.000055883 -0.000009294 -0.000083531 ------------------------------------------------------------------- Cartesian Forces: Max 0.001719776 RMS 0.000434829 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 = 0.003992294 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 6.10689 # 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 0.766164 0.744426 -0.783631 2 6 0 0.766066 -0.744041 -0.783892 3 6 0 1.883787 -1.416479 -0.099638 4 6 0 2.883260 -0.729239 0.485618 5 6 0 2.883359 0.728899 0.485867 6 6 0 1.883979 1.416476 -0.099150 7 1 0 1.864960 -2.506631 -0.097300 8 1 0 3.714219 -1.229525 0.981419 9 1 0 3.714389 1.228902 0.981837 10 1 0 1.865303 2.506630 -0.096442 11 16 0 -1.951210 0.000061 0.592479 12 8 0 -1.507353 -0.000719 1.924269 13 8 0 -3.141369 -0.000043 -0.156322 14 6 0 -0.200338 -1.473058 -1.368782 15 1 0 -0.212407 -2.553795 -1.360593 16 1 0 -1.027881 -1.054655 -1.925336 17 6 0 -0.200152 1.473775 -1.368253 18 1 0 -0.212080 2.554509 -1.359684 19 1 0 -1.027759 1.055671 -1.924935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488467 0.000000 3 C 2.527140 1.472983 0.000000 4 C 2.874852 2.468681 1.346762 0.000000 5 C 2.468680 2.874852 2.438157 1.458139 0.000000 6 C 1.472982 2.527140 2.832955 2.438157 1.346762 7 H 3.499682 2.187625 1.090317 2.129754 3.441784 8 H 3.962690 3.470393 2.134038 1.089311 2.184337 9 H 3.470393 3.962690 3.393925 2.184336 1.089311 10 H 2.187624 3.499682 3.923153 3.441784 2.129753 11 S 3.135582 3.135550 4.146422 4.890337 4.890361 12 O 3.613424 3.613184 4.195283 4.677386 4.677574 13 O 4.026979 4.026838 5.221274 6.102456 6.102550 14 C 2.488727 1.344433 2.440801 3.674322 4.218712 15 H 3.488373 2.136633 2.697689 4.039882 4.875373 16 H 2.785459 2.148865 3.455706 4.606041 4.928770 17 C 1.344432 2.488726 3.782294 4.218712 3.674322 18 H 2.136633 3.488372 4.663595 4.875373 4.039883 19 H 2.148862 2.785453 4.233242 4.928766 4.606039 6 7 8 9 10 6 C 0.000000 7 H 3.923154 0.000000 8 H 3.393926 2.492869 0.000000 9 H 2.134038 4.305709 2.458427 0.000000 10 H 1.090317 5.013261 4.305709 2.492869 0.000000 11 S 4.146475 4.617625 5.810357 5.810393 4.617713 12 O 4.195688 4.662492 5.446444 5.446718 4.663140 13 O 5.221486 5.599089 7.057278 7.057417 5.599443 14 C 3.782295 2.636361 4.572364 5.305760 4.660862 15 H 4.663595 2.431787 4.759948 5.934265 5.614522 16 H 4.233246 3.717322 5.564829 6.012937 4.939445 17 C 2.440800 4.660862 5.305760 4.572364 2.636360 18 H 2.697689 5.614521 5.934265 4.759949 2.431787 19 H 3.455704 4.939440 6.012934 5.564827 3.717321 11 12 13 14 15 11 S 0.000000 12 O 1.403807 0.000000 13 O 1.406123 2.645537 0.000000 14 C 3.013665 3.836698 3.505638 0.000000 15 H 3.655148 4.357224 4.068259 1.080835 0.000000 16 H 2.881728 4.019967 2.951008 1.081499 1.797597 17 C 3.013720 3.837135 3.505948 2.946833 4.027595 18 H 3.655232 4.357897 4.068729 4.027595 5.108304 19 H 2.881744 4.020241 2.951249 2.718162 3.743197 16 17 18 19 16 H 0.000000 17 C 2.718167 0.000000 18 H 3.743202 1.080834 0.000000 19 H 2.110326 1.081499 1.797598 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6656608 0.6299223 0.6210883 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6663855795 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000319 0.000000 -0.000487 Rot= 1.000000 0.000000 0.000084 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102871364650E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-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= 57 RMS=1.35D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 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 0.000393943 0.000005367 -0.000561870 2 6 0.000393792 -0.000005009 -0.000561710 3 6 0.000185652 0.000011393 -0.000204960 4 6 -0.000113657 -0.000011103 0.000245290 5 6 -0.000113572 0.000011022 0.000245263 6 6 0.000185859 -0.000011263 -0.000205062 7 1 0.000018995 0.000001523 -0.000024674 8 1 -0.000033242 0.000002179 0.000045793 9 1 -0.000033231 -0.000002198 0.000045791 10 1 0.000019025 -0.000001511 -0.000024687 11 16 -0.000885991 0.000002002 0.001613881 12 8 -0.001152938 -0.000001652 0.001024256 13 8 -0.000199166 -0.000001350 0.000417215 14 6 0.000564844 0.000030385 -0.000863583 15 1 0.000049223 0.000003791 -0.000084625 16 1 0.000052926 0.000007604 -0.000078750 17 6 0.000565292 -0.000029878 -0.000864079 18 1 0.000049280 -0.000003748 -0.000084686 19 1 0.000052966 -0.000007554 -0.000078801 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613881 RMS 0.000406126 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 = 0.004166250 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 6.35120 # 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 0.771610 0.744431 -0.791492 2 6 0 0.771510 -0.744041 -0.791752 3 6 0 1.886208 -1.416504 -0.102582 4 6 0 2.881886 -0.729252 0.489075 5 6 0 2.881987 0.728911 0.489324 6 6 0 1.886403 1.416503 -0.102096 7 1 0 1.867994 -2.506663 -0.101416 8 1 0 3.709991 -1.229511 0.989647 9 1 0 3.710162 1.228884 0.990065 10 1 0 1.868342 2.506664 -0.100560 11 16 0 -1.955888 0.000073 0.600900 12 8 0 -1.519495 -0.000737 1.935212 13 8 0 -3.143414 -0.000058 -0.152067 14 6 0 -0.192466 -1.472705 -1.380902 15 1 0 -0.204267 -2.553393 -1.374536 16 1 0 -1.019170 -1.053210 -1.937831 17 6 0 -0.192273 1.473429 -1.380380 18 1 0 -0.203929 2.554116 -1.373638 19 1 0 -1.019041 1.054234 -1.937440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488472 0.000000 3 C 2.527165 1.472995 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 1.346755 7 H 3.499696 2.187619 1.090312 2.129753 3.441815 8 H 3.962699 3.470408 2.134037 1.089307 2.184337 9 H 3.470408 3.962699 3.393930 2.184337 1.089307 10 H 2.187619 3.499696 3.923209 3.441815 2.129752 11 S 3.151519 3.151489 4.154910 4.893718 4.893740 12 O 3.638592 3.638342 4.213764 4.689798 4.689992 13 O 4.036154 4.036005 5.225501 6.103034 6.103133 14 C 2.488481 1.344358 2.440931 3.674394 4.218663 15 H 3.488254 2.136711 2.698234 4.040405 4.875701 16 H 2.784331 2.148399 3.455625 4.605764 4.928089 17 C 1.344358 2.488480 3.782137 4.218663 3.674394 18 H 2.136710 3.488254 4.663698 4.875701 4.040406 19 H 2.148396 2.784325 4.232224 4.928085 4.605761 6 7 8 9 10 6 C 0.000000 7 H 3.923209 0.000000 8 H 3.393930 2.492888 0.000000 9 H 2.134037 4.305720 2.458394 0.000000 10 H 1.090312 5.013327 4.305720 2.492888 0.000000 11 S 4.154958 4.625910 5.810782 5.810814 4.625990 12 O 4.214182 4.680021 5.454494 5.454776 4.680691 13 O 5.225725 5.603556 7.055794 7.055939 5.603928 14 C 3.782137 2.636598 4.572506 5.305711 4.660642 15 H 4.663698 2.432547 4.760613 5.934620 5.614526 16 H 4.232229 3.717615 5.564726 6.012247 4.938218 17 C 2.440931 4.660642 5.305711 4.572506 2.636598 18 H 2.698235 5.614526 5.934620 4.760614 2.432548 19 H 3.455623 4.938213 6.012243 5.564724 3.717615 11 12 13 14 15 11 S 0.000000 12 O 1.403861 0.000000 13 O 1.406121 2.644588 0.000000 14 C 3.034184 3.863199 3.519491 0.000000 15 H 3.672971 4.381816 4.080752 1.080772 0.000000 16 H 2.903791 4.044563 2.968248 1.081474 1.797754 17 C 3.034236 3.863655 3.519822 2.946134 4.026844 18 H 3.673050 4.382519 4.081251 4.026843 5.107509 19 H 2.903809 4.044855 2.968510 2.716318 3.741082 16 17 18 19 16 H 0.000000 17 C 2.716324 0.000000 18 H 3.741087 1.080771 0.000000 19 H 2.107444 1.081474 1.797755 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6546076 0.6269317 0.6197664 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3619051331 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000323 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000083 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104692040846E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.23D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.28D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.33D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 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 0.000368364 0.000005255 -0.000521858 2 6 0.000368206 -0.000004909 -0.000521685 3 6 0.000173278 0.000011476 -0.000190232 4 6 -0.000102871 -0.000010517 0.000217402 5 6 -0.000102788 0.000010447 0.000217373 6 6 0.000173488 -0.000011352 -0.000190340 7 1 0.000017575 0.000001494 -0.000022526 8 1 -0.000030753 0.000002082 0.000040977 9 1 -0.000030743 -0.000002099 0.000040976 10 1 0.000017605 -0.000001483 -0.000022539 11 16 -0.000835355 0.000002118 0.001521562 12 8 -0.001097615 -0.000001696 0.000961980 13 8 -0.000172155 -0.000001383 0.000373327 14 6 0.000530121 0.000025452 -0.000799992 15 1 0.000046086 0.000003125 -0.000077418 16 1 0.000050389 0.000006191 -0.000074478 17 6 0.000530592 -0.000024972 -0.000800513 18 1 0.000046146 -0.000003086 -0.000077483 19 1 0.000050432 -0.000006143 -0.000074532 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521562 RMS 0.000380690 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 = 0.004294713 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 6.59552 # 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 0.777056 0.744434 -0.799295 2 6 0 0.776953 -0.744040 -0.799552 3 6 0 1.888622 -1.416523 -0.105501 4 6 0 2.880576 -0.729263 0.492353 5 6 0 2.880678 0.728921 0.492602 6 6 0 1.888820 1.416525 -0.105017 7 1 0 1.870989 -2.506688 -0.105423 8 1 0 3.705865 -1.229497 0.997567 9 1 0 3.706039 1.228867 0.997986 10 1 0 1.871343 2.506691 -0.104569 11 16 0 -1.960613 0.000085 0.609391 12 8 0 -1.531844 -0.000757 1.946226 13 8 0 -3.145312 -0.000074 -0.148014 14 6 0 -0.184564 -1.472399 -1.392924 15 1 0 -0.196111 -2.553040 -1.388200 16 1 0 -1.010317 -1.051922 -1.950478 17 6 0 -0.184364 1.473131 -1.392410 18 1 0 -0.195762 2.553770 -1.387314 19 1 0 -1.010180 1.052955 -1.950097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527186 1.473006 0.000000 4 C 2.874880 2.468697 1.346747 0.000000 5 C 2.468697 2.874880 2.438203 1.458184 0.000000 6 C 1.473006 2.527185 2.833048 2.438203 1.346747 7 H 3.499706 2.187615 1.090307 2.129751 3.441841 8 H 3.962707 3.470423 2.134037 1.089302 2.184337 9 H 3.470422 3.962707 3.393932 2.184336 1.089302 10 H 2.187614 3.499706 3.923252 3.441840 2.129750 11 S 3.167537 3.167509 4.163468 4.897220 4.897238 12 O 3.663908 3.663648 4.232442 4.702544 4.702745 13 O 4.045174 4.045015 5.229591 6.103532 6.103636 14 C 2.488265 1.344289 2.441041 3.674453 4.218617 15 H 3.488151 2.136783 2.698721 4.040871 4.875993 16 H 2.783311 2.147965 3.455534 4.605494 4.927462 17 C 1.344289 2.488264 3.781998 4.218617 3.674452 18 H 2.136782 3.488150 4.663790 4.875994 4.040872 19 H 2.147962 2.783305 4.231301 4.927458 4.605491 6 7 8 9 10 6 C 0.000000 7 H 3.923253 0.000000 8 H 3.393932 2.492904 0.000000 9 H 2.134037 4.305726 2.458364 0.000000 10 H 1.090306 5.013378 4.305726 2.492904 0.000000 11 S 4.163510 4.634226 5.811328 5.811356 4.634296 12 O 4.232875 4.697683 5.462908 5.463200 4.698377 13 O 5.229826 5.607870 7.054252 7.054404 5.608260 14 C 3.781998 2.636800 4.572624 5.305665 4.660448 15 H 4.663790 2.433222 4.761205 5.934936 5.614530 16 H 4.231306 3.717862 5.564609 6.011609 4.937111 17 C 2.441041 4.660447 5.305665 4.572624 2.636800 18 H 2.698722 5.614530 5.934937 4.761206 2.433223 19 H 3.455532 4.937106 6.011605 5.564607 3.717861 11 12 13 14 15 11 S 0.000000 12 O 1.403913 0.000000 13 O 1.406120 2.643694 0.000000 14 C 3.054804 3.889835 3.533209 0.000000 15 H 3.690839 4.406442 4.093102 1.080712 0.000000 16 H 2.926212 4.069551 2.985543 1.081450 1.797899 17 C 3.054854 3.890314 3.533563 2.945530 4.026190 18 H 3.690913 4.407178 4.093633 4.026189 5.106810 19 H 2.926233 4.069862 2.985826 2.714682 3.739202 16 17 18 19 16 H 0.000000 17 C 2.714688 0.000000 18 H 3.739207 1.080712 0.000000 19 H 2.104877 1.081450 1.797901 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6437020 0.6239411 0.6184161 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0583275719 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000328 0.000000 -0.000489 Rot= 1.000000 0.000000 0.000082 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106396760950E-01 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=1.48D-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= 57 RMS=1.32D-07 Max=1.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 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 0.000345138 0.000005214 -0.000485526 2 6 0.000344977 -0.000004882 -0.000485345 3 6 0.000161817 0.000011354 -0.000176617 4 6 -0.000092250 -0.000009849 0.000192174 5 6 -0.000092168 0.000009789 0.000192143 6 6 0.000162029 -0.000011234 -0.000176730 7 1 0.000016224 0.000001437 -0.000020508 8 1 -0.000028342 0.000001977 0.000036651 9 1 -0.000028333 -0.000001993 0.000036650 10 1 0.000016254 -0.000001426 -0.000020522 11 16 -0.000793187 0.000002244 0.001440238 12 8 -0.001047011 -0.000001748 0.000905936 13 8 -0.000147867 -0.000001421 0.000333872 14 6 0.000499544 0.000021550 -0.000744059 15 1 0.000043347 0.000002598 -0.000071220 16 1 0.000048167 0.000005046 -0.000070591 17 6 0.000500040 -0.000021093 -0.000744608 18 1 0.000043410 -0.000002561 -0.000071289 19 1 0.000048212 -0.000005000 -0.000070648 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440238 RMS 0.000358168 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 = 0.004381375 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 6.83983 # 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 0.782497 0.744437 -0.807029 2 6 0 0.782391 -0.744037 -0.807283 3 6 0 1.891026 -1.416538 -0.108388 4 6 0 2.879340 -0.729273 0.495444 5 6 0 2.879444 0.728930 0.495692 6 6 0 1.891228 1.416541 -0.107906 7 1 0 1.873936 -2.506705 -0.109305 8 1 0 3.701862 -1.229485 1.005163 9 1 0 3.702038 1.228851 1.005581 10 1 0 1.874296 2.506711 -0.108454 11 16 0 -1.965398 0.000100 0.617955 12 8 0 -1.544390 -0.000779 1.957303 13 8 0 -3.147062 -0.000092 -0.144169 14 6 0 -0.176632 -1.472136 -1.404854 15 1 0 -0.187934 -2.552729 -1.401615 16 1 0 -1.001323 -1.050774 -1.963267 17 6 0 -0.176424 1.472875 -1.404350 18 1 0 -0.187573 2.553468 -1.400743 19 1 0 -1.001178 1.051815 -1.962898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527201 1.473018 0.000000 4 C 2.874892 2.468706 1.346740 0.000000 5 C 2.468706 2.874892 2.438219 1.458203 0.000000 6 C 1.473018 2.527201 2.833079 2.438219 1.346740 7 H 3.499712 2.187611 1.090302 2.129747 3.441860 8 H 3.962714 3.470437 2.134036 1.089297 2.184336 9 H 3.470437 3.962714 3.393931 2.184335 1.089297 10 H 2.187611 3.499711 3.923284 3.441860 2.129747 11 S 3.183637 3.183613 4.172104 4.900866 4.900881 12 O 3.689347 3.689076 4.251298 4.715625 4.715834 13 O 4.054028 4.053860 5.233540 6.103961 6.104070 14 C 2.488075 1.344226 2.441132 3.674499 4.218574 15 H 3.488061 2.136850 2.699156 4.041286 4.876255 16 H 2.782388 2.147562 3.455437 4.605233 4.926883 17 C 1.344226 2.488074 3.781874 4.218574 3.674499 18 H 2.136849 3.488060 4.663872 4.876256 4.041287 19 H 2.147559 2.782382 4.230463 4.926879 4.605230 6 7 8 9 10 6 C 0.000000 7 H 3.923285 0.000000 8 H 3.393932 2.492918 0.000000 9 H 2.134037 4.305730 2.458336 0.000000 10 H 1.090302 5.013416 4.305729 2.492918 0.000000 11 S 4.172139 4.642571 5.812026 5.812049 4.642631 12 O 4.251747 4.715452 5.471695 5.471998 4.716171 13 O 5.233788 5.612019 7.052669 7.052829 5.612430 14 C 3.781874 2.636970 4.572721 5.305620 4.660277 15 H 4.663872 2.433823 4.761730 5.935219 5.614534 16 H 4.230468 3.718068 5.564483 6.011019 4.936113 17 C 2.441132 4.660277 5.305620 4.572721 2.636970 18 H 2.699156 5.614533 5.935219 4.761731 2.433824 19 H 3.455435 4.936107 6.011015 5.564480 3.718068 11 12 13 14 15 11 S 0.000000 12 O 1.403960 0.000000 13 O 1.406116 2.642867 0.000000 14 C 3.075536 3.916600 3.546787 0.000000 15 H 3.708770 4.431112 4.105309 1.080657 0.000000 16 H 2.948981 4.094910 3.002873 1.081428 1.798033 17 C 3.075584 3.917103 3.547165 2.945011 4.025621 18 H 3.708840 4.431885 4.105876 4.025620 5.106196 19 H 2.949005 4.095243 3.003182 2.713230 3.737532 16 17 18 19 16 H 0.000000 17 C 2.713236 0.000000 18 H 3.737537 1.080656 0.000000 19 H 2.102590 1.081427 1.798035 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6329517 0.6209497 0.6170357 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7557296732 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000333 0.000000 -0.000491 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.107998637347E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-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= 57 RMS=1.31D-07 Max=1.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 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 0.000324268 0.000005221 -0.000452910 2 6 0.000324105 -0.000004899 -0.000452719 3 6 0.000151442 0.000011094 -0.000164365 4 6 -0.000082162 -0.000009166 0.000169710 5 6 -0.000082082 0.000009114 0.000169676 6 6 0.000151655 -0.000010979 -0.000164484 7 1 0.000014985 0.000001362 -0.000018685 8 1 -0.000026067 0.000001870 0.000032815 9 1 -0.000026057 -0.000001885 0.000032812 10 1 0.000015015 -0.000001353 -0.000018700 11 16 -0.000757301 0.000002382 0.001368044 12 8 -0.001001452 -0.000001807 0.000855603 13 8 -0.000126312 -0.000001466 0.000299152 14 6 0.000472513 0.000018476 -0.000694744 15 1 0.000040937 0.000002174 -0.000065849 16 1 0.000046214 0.000004114 -0.000067029 17 6 0.000473034 -0.000018044 -0.000695320 18 1 0.000041003 -0.000002139 -0.000065920 19 1 0.000046262 -0.000004069 -0.000067088 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368044 RMS 0.000338240 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 = 0.004437608 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 7.08414 # 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 0.787931 0.744438 -0.814687 2 6 0 0.787822 -0.744033 -0.814938 3 6 0 1.893422 -1.416548 -0.111240 4 6 0 2.878187 -0.729282 0.498347 5 6 0 2.878292 0.728938 0.498595 6 6 0 1.893627 1.416553 -0.110760 7 1 0 1.876831 -2.506717 -0.113058 8 1 0 3.697993 -1.229474 1.012432 9 1 0 3.698170 1.228836 1.012850 10 1 0 1.877197 2.506725 -0.112211 11 16 0 -1.970248 0.000116 0.626591 12 8 0 -1.557124 -0.000804 1.968435 13 8 0 -3.148669 -0.000111 -0.140527 14 6 0 -0.168670 -1.471909 -1.416694 15 1 0 -0.179736 -2.552455 -1.414800 16 1 0 -0.992194 -1.049750 -1.976185 17 6 0 -0.168453 1.472656 -1.416200 18 1 0 -0.179362 2.553202 -1.413943 19 1 0 -0.992039 1.050800 -1.975828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488471 0.000000 3 C 2.527213 1.473030 0.000000 4 C 2.874904 2.468716 1.346734 0.000000 5 C 2.468716 2.874904 2.438232 1.458219 0.000000 6 C 1.473030 2.527213 2.833101 2.438232 1.346734 7 H 3.499714 2.187609 1.090298 2.129743 3.441875 8 H 3.962720 3.470451 2.134036 1.089292 2.184334 9 H 3.470450 3.962720 3.393929 2.184334 1.089292 10 H 2.187608 3.499713 3.923307 3.441875 2.129743 11 S 3.199820 3.199798 4.180822 4.904670 4.904681 12 O 3.714894 3.714610 4.270322 4.729040 4.729256 13 O 4.062716 4.062537 5.237349 6.104329 6.104444 14 C 2.487909 1.344169 2.441208 3.674536 4.218534 15 H 3.487982 2.136912 2.699544 4.041656 4.876490 16 H 2.781553 2.147188 3.455335 4.604982 4.926351 17 C 1.344169 2.487908 3.781765 4.218534 3.674535 18 H 2.136912 3.487981 4.663945 4.876490 4.041656 19 H 2.147185 2.781546 4.229702 4.926346 4.604979 6 7 8 9 10 6 C 0.000000 7 H 3.923307 0.000000 8 H 3.393929 2.492931 0.000000 9 H 2.134037 4.305730 2.458311 0.000000 10 H 1.090297 5.013443 4.305729 2.492931 0.000000 11 S 4.180850 4.650947 5.812892 5.812909 4.650994 12 O 4.270788 4.733315 5.480860 5.481175 4.734063 13 O 5.237611 5.616002 7.051058 7.051227 5.616436 14 C 3.781765 2.637114 4.572801 5.305578 4.660126 15 H 4.663945 2.434357 4.762196 5.935470 5.614536 16 H 4.229708 3.718240 5.564350 6.010475 4.935213 17 C 2.441208 4.660126 5.305578 4.572801 2.637114 18 H 2.699544 5.614536 5.935471 4.762197 2.434358 19 H 3.455333 4.935206 6.010470 5.564347 3.718239 11 12 13 14 15 11 S 0.000000 12 O 1.404001 0.000000 13 O 1.406110 2.642108 0.000000 14 C 3.096377 3.943482 3.560222 0.000000 15 H 3.726771 4.455828 4.117377 1.080605 0.000000 16 H 2.972078 4.120615 3.020226 1.081407 1.798156 17 C 3.096422 3.944014 3.560628 2.944564 4.025127 18 H 3.726835 4.456642 4.117983 4.025126 5.105657 19 H 2.972106 4.120972 3.020563 2.711942 3.736046 16 17 18 19 16 H 0.000000 17 C 2.711948 0.000000 18 H 3.736051 1.080604 0.000000 19 H 2.100550 1.081407 1.798158 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6223645 0.6179572 0.6156241 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4542031319 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000338 0.000000 -0.000493 Rot= 1.000000 0.000000 0.000080 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109509497851E-01 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=1.48D-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= 57 RMS=1.29D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 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 0.000305673 0.000005253 -0.000423882 2 6 0.000305507 -0.000004941 -0.000423680 3 6 0.000142211 0.000010755 -0.000153559 4 6 -0.000072841 -0.000008500 0.000149942 5 6 -0.000072761 0.000008455 0.000149905 6 6 0.000142427 -0.000010645 -0.000153686 7 1 0.000013875 0.000001283 -0.000017078 8 1 -0.000023971 0.000001765 0.000029450 9 1 -0.000023962 -0.000001778 0.000029448 10 1 0.000013906 -0.000001274 -0.000017094 11 16 -0.000726136 0.000002535 0.001303538 12 8 -0.000960861 -0.000001874 0.000810448 13 8 -0.000107374 -0.000001521 0.000269116 14 6 0.000448536 0.000016056 -0.000651149 15 1 0.000038802 0.000001833 -0.000061169 16 1 0.000044483 0.000003356 -0.000063748 17 6 0.000449081 -0.000015645 -0.000651751 18 1 0.000038871 -0.000001801 -0.000061244 19 1 0.000044534 -0.000003313 -0.000063808 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303538 RMS 0.000320603 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 = 0.004476316 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 7.32846 # 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 0.793357 0.744438 -0.822267 2 6 0 0.793244 -0.744028 -0.822514 3 6 0 1.895810 -1.416554 -0.114058 4 6 0 2.877118 -0.729290 0.501066 5 6 0 2.877225 0.728944 0.501313 6 6 0 1.896019 1.416561 -0.113580 7 1 0 1.879676 -2.506724 -0.116687 8 1 0 3.694261 -1.229464 1.019380 9 1 0 3.694441 1.228823 1.019798 10 1 0 1.880048 2.506735 -0.115844 11 16 0 -1.975162 0.000134 0.635291 12 8 0 -1.570043 -0.000830 1.979613 13 8 0 -3.150137 -0.000133 -0.137077 14 6 0 -0.160681 -1.471713 -1.428443 15 1 0 -0.171519 -2.552214 -1.427768 16 1 0 -0.982940 -1.048836 -1.989214 17 6 0 -0.160454 1.472468 -1.427961 18 1 0 -0.171130 2.552969 -1.426928 19 1 0 -0.982774 1.049895 -1.988871 --------------------------------------------------------------------- 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 1.473041 2.527221 2.833115 2.438242 1.346728 7 H 3.499712 2.187607 1.090293 2.129738 3.441886 8 H 3.962726 3.470464 2.134037 1.089287 2.184332 9 H 3.470464 3.962726 3.393924 2.184331 1.089287 10 H 2.187607 3.499712 3.923320 3.441886 2.129738 11 S 3.216079 3.216061 4.189624 4.908635 4.908643 12 O 3.740537 3.740239 4.289506 4.742784 4.743009 13 O 4.071243 4.071052 5.241027 6.104646 6.104768 14 C 2.487762 1.344116 2.441271 3.674564 4.218498 15 H 3.487912 2.136970 2.699890 4.041985 4.876699 16 H 2.780796 2.146841 3.455232 4.604743 4.925861 17 C 1.344116 2.487761 3.781667 4.218498 3.674564 18 H 2.136969 3.487911 4.664009 4.876700 4.041986 19 H 2.146837 2.780789 4.229011 4.925856 4.604739 6 7 8 9 10 6 C 0.000000 7 H 3.923321 0.000000 8 H 3.393925 2.492943 0.000000 9 H 2.134037 4.305727 2.458287 0.000000 10 H 1.090293 5.013459 4.305727 2.492942 0.000000 11 S 4.189644 4.659355 5.813931 5.813942 4.659388 12 O 4.289993 4.751267 5.490400 5.490727 4.752047 13 O 5.241304 5.619825 7.049428 7.049606 5.620285 14 C 3.781667 2.637235 4.572866 5.305539 4.659993 15 H 4.664009 2.434831 4.762610 5.935694 5.614538 16 H 4.229018 3.718382 5.564214 6.009973 4.934400 17 C 2.441271 4.659993 5.305539 4.572866 2.637235 18 H 2.699891 5.614538 5.935695 4.762612 2.434833 19 H 3.455229 4.934393 6.009968 5.564211 3.718382 11 12 13 14 15 11 S 0.000000 12 O 1.404038 0.000000 13 O 1.406101 2.641415 0.000000 14 C 3.117318 3.970471 3.573517 0.000000 15 H 3.744840 4.480588 4.129306 1.080556 0.000000 16 H 2.995476 4.146636 3.037588 1.081387 1.798269 17 C 3.117361 3.971033 3.573953 2.944181 4.024697 18 H 3.744897 4.481448 4.129956 4.024696 5.105184 19 H 2.995507 4.147020 3.037954 2.710798 3.734724 16 17 18 19 16 H 0.000000 17 C 2.710804 0.000000 18 H 3.734729 1.080555 0.000000 19 H 2.098731 1.081387 1.798271 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6119473 0.6149639 0.6141804 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1538503769 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000343 0.000000 -0.000495 Rot= 1.000000 0.000000 0.000078 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110939870070E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-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= 57 RMS=1.28D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.65D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.11D-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 0.000289191 0.000005284 -0.000398178 2 6 0.000289020 -0.000004981 -0.000397965 3 6 0.000134118 0.000010378 -0.000144169 4 6 -0.000064419 -0.000007882 0.000132698 5 6 -0.000064340 0.000007845 0.000132663 6 6 0.000134341 -0.000010271 -0.000144305 7 1 0.000012902 0.000001206 -0.000015687 8 1 -0.000022082 0.000001668 0.000026522 9 1 -0.000022075 -0.000001678 0.000026519 10 1 0.000012930 -0.000001197 -0.000015701 11 16 -0.000698585 0.000002709 0.001245624 12 8 -0.000924899 -0.000001951 0.000769889 13 8 -0.000090845 -0.000001588 0.000243466 14 6 0.000427197 0.000014153 -0.000612524 15 1 0.000036900 0.000001558 -0.000057071 16 1 0.000042932 0.000002737 -0.000060712 17 6 0.000427762 -0.000013763 -0.000613148 18 1 0.000036966 -0.000001528 -0.000057144 19 1 0.000042987 -0.000002699 -0.000060775 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245624 RMS 0.000304973 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 = 0.004509446 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 7.57277 # 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 0.798776 0.744436 -0.829771 2 6 0 0.798660 -0.744021 -0.830015 3 6 0 1.898193 -1.416556 -0.116846 4 6 0 2.876135 -0.729296 0.503610 5 6 0 2.876243 0.728950 0.503856 6 6 0 1.898406 1.416566 -0.116370 7 1 0 1.882475 -2.506727 -0.120203 8 1 0 3.690667 -1.229455 1.026022 9 1 0 3.690849 1.228810 1.026439 10 1 0 1.882854 2.506740 -0.119363 11 16 0 -1.980138 0.000155 0.644051 12 8 0 -1.583144 -0.000859 1.990828 13 8 0 -3.151475 -0.000156 -0.133803 14 6 0 -0.152668 -1.471544 -1.440101 15 1 0 -0.163287 -2.552002 -1.440531 16 1 0 -0.973569 -1.048019 -2.002334 17 6 0 -0.152430 1.472306 -1.439631 18 1 0 -0.162882 2.552765 -1.439710 19 1 0 -0.973392 1.049087 -2.002006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488457 0.000000 3 C 2.527225 1.473053 0.000000 4 C 2.874928 2.468739 1.346723 0.000000 5 C 2.468739 2.874928 2.438248 1.458247 0.000000 6 C 1.473053 2.527225 2.833123 2.438248 1.346723 7 H 3.499707 2.187606 1.090289 2.129733 3.441894 8 H 3.962732 3.470478 2.134037 1.089282 2.184329 9 H 3.470478 3.962732 3.393918 2.184329 1.089282 10 H 2.187605 3.499707 3.923327 3.441894 2.129732 11 S 3.232410 3.232396 4.198510 4.912760 4.912763 12 O 3.766270 3.765956 4.308850 4.756848 4.757083 13 O 4.079618 4.079413 5.244581 6.104918 6.105047 14 C 2.487633 1.344068 2.441323 3.674586 4.218465 15 H 3.487850 2.137023 2.700199 4.042279 4.876888 16 H 2.780110 2.146519 3.455127 4.604515 4.925410 17 C 1.344068 2.487632 3.781580 4.218465 3.674586 18 H 2.137022 3.487849 4.664066 4.876888 4.042280 19 H 2.146515 2.780102 4.228383 4.925405 4.604511 6 7 8 9 10 6 C 0.000000 7 H 3.923328 0.000000 8 H 3.393919 2.492953 0.000000 9 H 2.134038 4.305722 2.458265 0.000000 10 H 1.090289 5.013467 4.305722 2.492953 0.000000 11 S 4.198520 4.667796 5.815141 5.815145 4.667813 12 O 4.309358 4.769312 5.500306 5.500648 4.770125 13 O 5.244875 5.623499 7.047785 7.047973 5.623985 14 C 3.781580 2.637336 4.572919 5.305502 4.659875 15 H 4.664066 2.435253 4.762979 5.935895 5.614539 16 H 4.228390 3.718499 5.564077 6.009511 4.933664 17 C 2.441323 4.659875 5.305502 4.572919 2.637336 18 H 2.700200 5.614538 5.935895 4.762981 2.435255 19 H 3.455125 4.933657 6.009505 5.564074 3.718499 11 12 13 14 15 11 S 0.000000 12 O 1.404070 0.000000 13 O 1.406090 2.640780 0.000000 14 C 3.138348 3.997555 3.586676 0.000000 15 H 3.762969 4.505390 4.141102 1.080510 0.000000 16 H 3.019139 4.172944 3.054947 1.081369 1.798373 17 C 3.138388 3.998150 3.587144 2.943850 4.024323 18 H 3.763017 4.506299 4.141798 4.024322 5.104767 19 H 3.019175 4.173357 3.055347 2.709780 3.733546 16 17 18 19 16 H 0.000000 17 C 2.709787 0.000000 18 H 3.733552 1.080509 0.000000 19 H 2.097107 1.081368 1.798375 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6017061 0.6127052 0.6119696 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8547804392 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000348 0.000000 -0.000496 Rot= 1.000000 0.000000 0.000077 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112298994392E-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=1.78D-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= 57 RMS=1.26D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.62D-08 Max=3.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.05D-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 0.000274642 0.000005313 -0.000375497 2 6 0.000274471 -0.000005020 -0.000375275 3 6 0.000127048 0.000009992 -0.000136057 4 6 -0.000056922 -0.000007304 0.000117739 5 6 -0.000056845 0.000007276 0.000117697 6 6 0.000127265 -0.000009888 -0.000136196 7 1 0.000012057 0.000001135 -0.000014494 8 1 -0.000020397 0.000001574 0.000023988 9 1 -0.000020389 -0.000001585 0.000023986 10 1 0.000012088 -0.000001126 -0.000014512 11 16 -0.000673875 0.000002894 0.001193418 12 8 -0.000893034 -0.000002039 0.000733369 13 8 -0.000076470 -0.000001657 0.000221719 14 6 0.000408092 0.000012650 -0.000578177 15 1 0.000035194 0.000001336 -0.000053472 16 1 0.000041536 0.000002239 -0.000057897 17 6 0.000408680 -0.000012280 -0.000578824 18 1 0.000035268 -0.000001308 -0.000053553 19 1 0.000041592 -0.000002200 -0.000057962 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193418 RMS 0.000291082 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 = 0.004542710 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 7.81708 # 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 0.804191 0.744434 -0.837203 2 6 0 0.804070 -0.744013 -0.837442 3 6 0 1.900574 -1.416556 -0.119609 4 6 0 2.875233 -0.729302 0.505988 5 6 0 2.875343 0.728955 0.506233 6 6 0 1.900792 1.416568 -0.119136 7 1 0 1.885234 -2.506726 -0.123618 8 1 0 3.687202 -1.229446 1.032377 9 1 0 3.687387 1.228799 1.032794 10 1 0 1.885620 2.506741 -0.122783 11 16 0 -1.985171 0.000177 0.652861 12 8 0 -1.596422 -0.000892 2.002072 13 8 0 -3.152691 -0.000182 -0.130688 14 6 0 -0.144635 -1.471397 -1.451666 15 1 0 -0.155045 -2.551814 -1.453098 16 1 0 -0.964096 -1.047287 -2.015524 17 6 0 -0.144386 1.472168 -1.451210 18 1 0 -0.154622 2.552585 -1.452297 19 1 0 -0.963905 1.048364 -2.015213 --------------------------------------------------------------------- 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 2.468751 2.874939 2.438252 1.458258 0.000000 6 C 1.473065 2.527227 2.833125 2.438253 1.346718 7 H 3.499700 2.187605 1.090285 2.129727 3.441899 8 H 3.962737 3.470493 2.134038 1.089277 2.184326 9 H 3.470492 3.962737 3.393911 2.184325 1.089277 10 H 2.187605 3.499699 3.923327 3.441898 2.129727 11 S 3.248807 3.248798 4.207477 4.917036 4.917033 12 O 3.792088 3.791759 4.328351 4.771221 4.771467 13 O 4.087852 4.087633 5.248022 6.105149 6.105285 14 C 2.487517 1.344024 2.441365 3.674604 4.218434 15 H 3.487794 2.137072 2.700477 4.042543 4.877056 16 H 2.779486 2.146221 3.455024 4.604300 4.924997 17 C 1.344024 2.487517 3.781501 4.218435 3.674604 18 H 2.137072 3.487793 4.664116 4.877057 4.042544 19 H 2.146216 2.779478 4.227812 4.924991 4.604296 6 7 8 9 10 6 C 0.000000 7 H 3.923328 0.000000 8 H 3.393912 2.492962 0.000000 9 H 2.134039 4.305716 2.458245 0.000000 10 H 1.090285 5.013468 4.305716 2.492962 0.000000 11 S 4.207476 4.676272 5.816513 5.816508 4.676271 12 O 4.328882 4.787452 5.510566 5.510923 4.788303 13 O 5.248334 5.627033 7.046130 7.046329 5.627549 14 C 3.781501 2.637420 4.572962 5.305468 4.659770 15 H 4.664116 2.435629 4.763308 5.936074 5.614538 16 H 4.227819 3.718595 5.563942 6.009085 4.932998 17 C 2.441365 4.659770 5.305468 4.572963 2.637421 18 H 2.700478 5.614538 5.936075 4.763310 2.435631 19 H 3.455021 4.932990 6.009079 5.563939 3.718595 11 12 13 14 15 11 S 0.000000 12 O 1.404100 0.000000 13 O 1.406077 2.640197 0.000000 14 C 3.159452 4.024721 3.599702 0.000000 15 H 3.781149 4.530229 4.152767 1.080468 0.000000 16 H 3.043034 4.199506 3.072293 1.081352 1.798468 17 C 3.159487 4.025353 3.600207 2.943565 4.023996 18 H 3.781188 4.531191 4.153515 4.023995 5.104399 19 H 3.043074 4.199951 3.072729 2.708872 3.732494 16 17 18 19 16 H 0.000000 17 C 2.708880 0.000000 18 H 3.732500 1.080466 0.000000 19 H 2.095652 1.081351 1.798470 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5916454 0.6111974 0.6089765 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5571018331 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000352 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000076 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113594859778E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-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= 57 RMS=1.24D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 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 0.000261754 0.000005334 -0.000355455 2 6 0.000261575 -0.000005045 -0.000355216 3 6 0.000120926 0.000009618 -0.000129067 4 6 -0.000050358 -0.000006815 0.000104789 5 6 -0.000050280 0.000006791 0.000104744 6 6 0.000121147 -0.000009517 -0.000129213 7 1 0.000011330 0.000001071 -0.000013486 8 1 -0.000018910 0.000001492 0.000021796 9 1 -0.000018901 -0.000001501 0.000021792 10 1 0.000011362 -0.000001063 -0.000013505 11 16 -0.000651404 0.000003096 0.001146139 12 8 -0.000864721 -0.000002139 0.000700306 13 8 -0.000063945 -0.000001733 0.000203388 14 6 0.000390926 0.000011469 -0.000547526 15 1 0.000033655 0.000001157 -0.000050290 16 1 0.000040257 0.000001834 -0.000055278 17 6 0.000391539 -0.000011118 -0.000548199 18 1 0.000033732 -0.000001131 -0.000050375 19 1 0.000040317 -0.000001797 -0.000055346 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146139 RMS 0.000278680 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 = 0.004590435 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.06140 # 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 0.809603 0.744430 -0.844567 2 6 0 0.809477 -0.744004 -0.844802 3 6 0 1.902957 -1.416554 -0.122353 4 6 0 2.874409 -0.729307 0.508212 5 6 0 2.874521 0.728960 0.508456 6 6 0 1.903180 1.416568 -0.121883 7 1 0 1.887961 -2.506723 -0.126948 8 1 0 3.683860 -1.229438 1.038466 9 1 0 3.684047 1.228788 1.038883 10 1 0 1.888355 2.506740 -0.126118 11 16 0 -1.990255 0.000203 0.661715 12 8 0 -1.609875 -0.000927 2.013337 13 8 0 -3.153792 -0.000211 -0.127715 14 6 0 -0.136586 -1.471270 -1.463137 15 1 0 -0.146798 -2.551646 -1.465479 16 1 0 -0.954531 -1.046629 -2.028764 17 6 0 -0.136325 1.472048 -1.462697 18 1 0 -0.146356 2.552426 -1.464700 19 1 0 -0.954327 1.047716 -2.028471 --------------------------------------------------------------------- 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 2.468766 1.346713 0.000000 5 C 2.468765 2.874950 2.438254 1.458267 0.000000 6 C 1.473076 2.527226 2.833122 2.438255 1.346714 7 H 3.499690 2.187605 1.090282 2.129721 3.441901 8 H 3.962742 3.470507 2.134040 1.089271 2.184322 9 H 3.470507 3.962742 3.393903 2.184322 1.089271 10 H 2.187604 3.499689 3.923323 3.441900 2.129721 11 S 3.265266 3.265262 4.216523 4.921453 4.921445 12 O 3.817990 3.817642 4.348007 4.785890 4.786148 13 O 4.095957 4.095723 5.251359 6.105341 6.105486 14 C 2.487414 1.343983 2.441400 3.674618 4.218407 15 H 3.487743 2.137118 2.700726 4.042779 4.877209 16 H 2.778918 2.145944 3.454922 4.604098 4.924616 17 C 1.343983 2.487413 3.781430 4.218408 3.674618 18 H 2.137117 3.487742 4.664159 4.877209 4.042780 19 H 2.145939 2.778910 4.227290 4.924610 4.604094 6 7 8 9 10 6 C 0.000000 7 H 3.923323 0.000000 8 H 3.393904 2.492970 0.000000 9 H 2.134040 4.305708 2.458226 0.000000 10 H 1.090281 5.013463 4.305708 2.492970 0.000000 11 S 4.216509 4.684787 5.818036 5.818022 4.684765 12 O 4.348565 4.805694 5.521164 5.521537 4.806587 13 O 5.251691 5.630442 7.044463 7.044674 5.630990 14 C 3.781430 2.637490 4.572998 5.305436 4.659675 15 H 4.664159 2.435965 4.763603 5.936234 5.614536 16 H 4.227298 3.718674 5.563811 6.008693 4.932393 17 C 2.441401 4.659675 5.305437 4.572999 2.637491 18 H 2.700727 5.614535 5.936235 4.763605 2.435968 19 H 3.454920 4.932385 6.008686 5.563808 3.718674 11 12 13 14 15 11 S 0.000000 12 O 1.404127 0.000000 13 O 1.406064 2.639656 0.000000 14 C 3.180616 4.051958 3.612603 0.000000 15 H 3.799372 4.555099 4.164307 1.080427 0.000000 16 H 3.067125 4.226293 3.089616 1.081336 1.798555 17 C 3.180646 4.052631 3.613147 2.943318 4.023709 18 H 3.799401 4.556122 4.165112 4.023708 5.104072 19 H 3.067170 4.226773 3.090092 2.708060 3.731551 16 17 18 19 16 H 0.000000 17 C 2.708068 0.000000 18 H 3.731557 1.080426 0.000000 19 H 2.094345 1.081335 1.798557 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5817682 0.6096581 0.6059848 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2609207057 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000356 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000075 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114834266349E-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=6.37D-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= 57 RMS=1.23D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 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 0.000250326 0.000005329 -0.000337670 2 6 0.000250147 -0.000005049 -0.000337420 3 6 0.000115589 0.000009264 -0.000123060 4 6 -0.000044657 -0.000006373 0.000093593 5 6 -0.000044580 0.000006354 0.000093544 6 6 0.000115817 -0.000009166 -0.000123218 7 1 0.000010707 0.000001017 -0.000012630 8 1 -0.000017605 0.000001415 0.000019892 9 1 -0.000017597 -0.000001425 0.000019891 10 1 0.000010739 -0.000001009 -0.000012649 11 16 -0.000630709 0.000003318 0.001103086 12 8 -0.000839363 -0.000002249 0.000670179 13 8 -0.000052988 -0.000001821 0.000187936 14 6 0.000375357 0.000010535 -0.000520011 15 1 0.000032260 0.000001012 -0.000047462 16 1 0.000039077 0.000001504 -0.000052835 17 6 0.000376000 -0.000010200 -0.000520715 18 1 0.000032340 -0.000000988 -0.000047550 19 1 0.000039139 -0.000001468 -0.000052903 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103086 RMS 0.000267532 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 = 0.004654099 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.30571 # 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 0.815013 0.744426 -0.851869 2 6 0 0.814883 -0.743995 -0.852098 3 6 0 1.905345 -1.416549 -0.125083 4 6 0 2.873656 -0.729312 0.510294 5 6 0 2.873771 0.728964 0.510537 6 6 0 1.905572 1.416566 -0.124617 7 1 0 1.890663 -2.506716 -0.130208 8 1 0 3.680630 -1.229431 1.044312 9 1 0 3.680819 1.228777 1.044728 10 1 0 1.891065 2.506736 -0.129383 11 16 0 -1.995384 0.000232 0.670606 12 8 0 -1.623499 -0.000965 2.024618 13 8 0 -3.154784 -0.000242 -0.124865 14 6 0 -0.128526 -1.471158 -1.474516 15 1 0 -0.138550 -2.551496 -1.477682 16 1 0 -0.944888 -1.046035 -2.042035 17 6 0 -0.128250 1.471944 -1.474092 18 1 0 -0.138087 2.552284 -1.476927 19 1 0 -0.944668 1.047131 -2.041762 --------------------------------------------------------------------- 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 2.468779 2.874961 2.438255 1.458275 0.000000 6 C 1.473087 2.527222 2.833115 2.438256 1.346710 7 H 3.499677 2.187605 1.090278 2.129715 3.441901 8 H 3.962748 3.470522 2.134042 1.089266 2.184318 9 H 3.470521 3.962747 3.393894 2.184318 1.089266 10 H 2.187604 3.499677 3.923314 3.441900 2.129715 11 S 3.281781 3.281784 4.225645 4.926001 4.925986 12 O 3.843973 3.843604 4.367817 4.800841 4.801111 13 O 4.103944 4.103693 5.254601 6.105495 6.105649 14 C 2.487321 1.343946 2.441430 3.674629 4.218382 15 H 3.487697 2.137160 2.700950 4.042993 4.877346 16 H 2.778399 2.145687 3.454824 4.603909 4.924266 17 C 1.343946 2.487320 3.781365 4.218383 3.674630 18 H 2.137159 3.487695 4.664197 4.877347 4.042994 19 H 2.145682 2.778390 4.226813 4.924260 4.603904 6 7 8 9 10 6 C 0.000000 7 H 3.923315 0.000000 8 H 3.393895 2.492977 0.000000 9 H 2.134042 4.305699 2.458208 0.000000 10 H 1.090277 5.013453 4.305699 2.492977 0.000000 11 S 4.225617 4.693341 5.819696 5.819671 4.693297 12 O 4.368403 4.824043 5.532080 5.532471 4.824982 13 O 5.254955 5.633736 7.042781 7.043004 5.634320 14 C 3.781365 2.637550 4.573028 5.305407 4.659589 15 H 4.664197 2.436267 4.763868 5.936379 5.614532 16 H 4.226821 3.718739 5.563684 6.008331 4.931841 17 C 2.441430 4.659589 5.305408 4.573029 2.637551 18 H 2.700952 5.614532 5.936380 4.763870 2.436270 19 H 3.454821 4.931832 6.008324 5.563681 3.718739 11 12 13 14 15 11 S 0.000000 12 O 1.404154 0.000000 13 O 1.406052 2.639149 0.000000 14 C 3.201827 4.079258 3.625382 0.000000 15 H 3.817629 4.579998 4.175726 1.080390 0.000000 16 H 3.091381 4.253275 3.106907 1.081321 1.798635 17 C 3.201851 4.079975 3.625969 2.943101 4.023455 18 H 3.817646 4.581085 4.176592 4.023454 5.103780 19 H 3.091430 4.253793 3.107426 2.707329 3.730701 16 17 18 19 16 H 0.000000 17 C 2.707337 0.000000 18 H 3.730707 1.080389 0.000000 19 H 2.093166 1.081320 1.798637 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5720766 0.6080881 0.6029958 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9663384398 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000360 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000074 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116022911005E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-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= 57 RMS=1.21D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.53D-08 Max=3.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.88D-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 0.000240099 0.000005317 -0.000321797 2 6 0.000239913 -0.000005043 -0.000321537 3 6 0.000110928 0.000008938 -0.000117842 4 6 -0.000039740 -0.000006012 0.000083870 5 6 -0.000039662 0.000005998 0.000083813 6 6 0.000111157 -0.000008844 -0.000118005 7 1 0.000010169 0.000000969 -0.000011906 8 1 -0.000016463 0.000001352 0.000018236 9 1 -0.000016456 -0.000001360 0.000018234 10 1 0.000010201 -0.000000962 -0.000011926 11 16 -0.000611407 0.000003555 0.001063622 12 8 -0.000816408 -0.000002367 0.000642489 13 8 -0.000043313 -0.000001915 0.000174856 14 6 0.000361132 0.000009791 -0.000495128 15 1 0.000030979 0.000000897 -0.000044932 16 1 0.000037969 0.000001239 -0.000050543 17 6 0.000361804 -0.000009473 -0.000495867 18 1 0.000031063 -0.000000873 -0.000045023 19 1 0.000038035 -0.000001206 -0.000050615 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063622 RMS 0.000257424 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 = 0.004738930 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 8.55003 # 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 0.820425 0.744420 -0.859114 2 6 0 0.820290 -0.743984 -0.859338 3 6 0 1.907738 -1.416543 -0.127806 4 6 0 2.872969 -0.729315 0.512245 5 6 0 2.873085 0.728967 0.512488 6 6 0 1.907971 1.416562 -0.127344 7 1 0 1.893346 -2.506709 -0.133411 8 1 0 3.677500 -1.229424 1.049935 9 1 0 3.677692 1.228767 1.050351 10 1 0 1.893757 2.506731 -0.132592 11 16 0 -2.000552 0.000264 0.679528 12 8 0 -1.637289 -0.001008 2.035906 13 8 0 -3.155674 -0.000276 -0.122123 14 6 0 -0.120457 -1.471058 -1.485801 15 1 0 -0.130306 -2.551361 -1.489716 16 1 0 -0.935177 -1.045496 -2.055320 17 6 0 -0.120167 1.471852 -1.485395 18 1 0 -0.129821 2.552156 -1.488987 19 1 0 -0.934940 1.046601 -2.055068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488404 0.000000 3 C 2.527217 1.473098 0.000000 4 C 2.874971 2.468795 1.346706 0.000000 5 C 2.468794 2.874971 2.438254 1.458282 0.000000 6 C 1.473098 2.527216 2.833105 2.438255 1.346707 7 H 3.499663 2.187605 1.090275 2.129709 3.441899 8 H 3.962752 3.470537 2.134044 1.089261 2.184314 9 H 3.470536 3.962752 3.393885 2.184313 1.089261 10 H 2.187604 3.499662 3.923302 3.441899 2.129708 11 S 3.298349 3.298358 4.234840 4.930668 4.930645 12 O 3.870034 3.869644 4.387779 4.816057 4.816341 13 O 4.111824 4.111554 5.257755 6.105609 6.105773 14 C 2.487235 1.343911 2.441454 3.674639 4.218360 15 H 3.487653 2.137199 2.701154 4.043187 4.877471 16 H 2.777922 2.145448 3.454729 4.603731 4.923944 17 C 1.343912 2.487235 3.781306 4.218361 3.674639 18 H 2.137198 3.487651 4.664229 4.877472 4.043188 19 H 2.145443 2.777913 4.226374 4.923937 4.603726 6 7 8 9 10 6 C 0.000000 7 H 3.923303 0.000000 8 H 3.393886 2.492984 0.000000 9 H 2.134045 4.305690 2.458191 0.000000 10 H 1.090274 5.013440 4.305690 2.492984 0.000000 11 S 4.234796 4.701939 5.821479 5.821442 4.701868 12 O 4.388396 4.842505 5.543296 5.543707 4.843493 13 O 5.258132 5.636926 7.041079 7.041316 5.637548 14 C 3.781306 2.637600 4.573054 5.305380 4.659510 15 H 4.664230 2.436539 4.764108 5.936510 5.614526 16 H 4.226383 3.718793 5.563563 6.007997 4.931335 17 C 2.441455 4.659510 5.305381 4.573055 2.637601 18 H 2.701155 5.614526 5.936512 4.764111 2.436542 19 H 3.454726 4.931326 6.007990 5.563559 3.718793 11 12 13 14 15 11 S 0.000000 12 O 1.404180 0.000000 13 O 1.406041 2.638670 0.000000 14 C 3.223073 4.106610 3.638044 0.000000 15 H 3.835913 4.604922 4.187027 1.080355 0.000000 16 H 3.115771 4.280426 3.124155 1.081306 1.798709 17 C 3.223091 4.107376 3.638678 2.942910 4.023228 18 H 3.835916 4.606081 4.187961 4.023226 5.103517 19 H 3.115825 4.280986 3.124722 2.706668 3.729931 16 17 18 19 16 H 0.000000 17 C 2.706677 0.000000 18 H 3.729938 1.080353 0.000000 19 H 2.092097 1.081306 1.798711 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5625712 0.6064883 0.6000106 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6734534061 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000363 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000072 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117165468323E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-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= 57 RMS=1.19D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.49D-08 Max=3.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.21D-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 0.000230870 0.000005285 -0.000307494 2 6 0.000230680 -0.000005016 -0.000307218 3 6 0.000106790 0.000008642 -0.000113282 4 6 -0.000035498 -0.000005684 0.000075388 5 6 -0.000035421 0.000005674 0.000075329 6 6 0.000107023 -0.000008552 -0.000113454 7 1 0.000009701 0.000000928 -0.000011288 8 1 -0.000015465 0.000001293 0.000016782 9 1 -0.000015458 -0.000001300 0.000016778 10 1 0.000009734 -0.000000921 -0.000011309 11 16 -0.000593159 0.000003820 0.001027125 12 8 -0.000795356 -0.000002504 0.000616801 13 8 -0.000034671 -0.000002020 0.000163699 14 6 0.000347975 0.000009197 -0.000472428 15 1 0.000029791 0.000000803 -0.000042641 16 1 0.000036918 0.000001024 -0.000048389 17 6 0.000348678 -0.000008898 -0.000473196 18 1 0.000029880 -0.000000781 -0.000042737 19 1 0.000036988 -0.000000990 -0.000048464 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027125 RMS 0.000248162 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 = 0.004843812 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 8.79434 # 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 0.825840 0.744414 -0.866308 2 6 0 0.825699 -0.743972 -0.866525 3 6 0 1.910140 -1.416536 -0.130526 4 6 0 2.872342 -0.729319 0.514077 5 6 0 2.872460 0.728969 0.514318 6 6 0 1.910378 1.416557 -0.130069 7 1 0 1.896017 -2.506699 -0.136572 8 1 0 3.674461 -1.229418 1.055356 9 1 0 3.674655 1.228758 1.055771 10 1 0 1.896437 2.506724 -0.135759 11 16 0 -2.005754 0.000300 0.688477 12 8 0 -1.651242 -0.001054 2.047197 13 8 0 -3.156465 -0.000313 -0.119475 14 6 0 -0.112383 -1.470968 -1.496995 15 1 0 -0.122070 -2.551237 -1.501589 16 1 0 -0.925411 -1.045004 -2.068603 17 6 0 -0.112077 1.471770 -1.496608 18 1 0 -0.121560 2.552040 -1.500889 19 1 0 -0.925155 1.046117 -2.068375 --------------------------------------------------------------------- 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 2.468810 1.346704 0.000000 5 C 2.468809 2.874981 2.438252 1.458288 0.000000 6 C 1.473108 2.527209 2.833093 2.438253 1.346704 7 H 3.499647 2.187605 1.090272 2.129703 3.441896 8 H 3.962757 3.470551 2.134047 1.089255 2.184309 9 H 3.470551 3.962757 3.393876 2.184309 1.089256 10 H 2.187605 3.499646 3.923287 3.441896 2.129702 11 S 3.314964 3.314981 4.244104 4.935440 4.935408 12 O 3.896174 3.895759 4.407892 4.831525 4.831825 13 O 4.119603 4.119313 5.260826 6.105681 6.105856 14 C 2.487156 1.343880 2.441475 3.674648 4.218340 15 H 3.487611 2.137236 2.701340 4.043364 4.877585 16 H 2.777483 2.145227 3.454639 4.603565 4.923645 17 C 1.343880 2.487156 3.781250 4.218341 3.674648 18 H 2.137235 3.487609 4.664257 4.877587 4.043365 19 H 2.145221 2.777473 4.225969 4.923638 4.603560 6 7 8 9 10 6 C 0.000000 7 H 3.923288 0.000000 8 H 3.393877 2.492991 0.000000 9 H 2.134047 4.305680 2.458176 0.000000 10 H 1.090271 5.013423 4.305680 2.492991 0.000000 11 S 4.244042 4.710580 5.823370 5.823321 4.710479 12 O 4.408542 4.861085 5.554794 5.555227 4.862127 13 O 5.261229 5.640020 7.039351 7.039604 5.640684 14 C 3.781250 2.637643 4.573077 5.305355 4.659437 15 H 4.664258 2.436786 4.764327 5.936630 5.614519 16 H 4.225979 3.718837 5.563447 6.007688 4.930870 17 C 2.441476 4.659437 5.305356 4.573078 2.637644 18 H 2.701341 5.614519 5.936631 4.764330 2.436790 19 H 3.454636 4.930860 6.007680 5.563443 3.718838 11 12 13 14 15 11 S 0.000000 12 O 1.404208 0.000000 13 O 1.406031 2.638212 0.000000 14 C 3.244344 4.134009 3.650591 0.000000 15 H 3.854217 4.629868 4.198214 1.080322 0.000000 16 H 3.140269 4.307722 3.141350 1.081293 1.798777 17 C 3.244354 4.134827 3.651277 2.942738 4.023022 18 H 3.854204 4.631105 4.199221 4.023020 5.103277 19 H 3.140327 4.308329 3.141969 2.706065 3.729229 16 17 18 19 16 H 0.000000 17 C 2.706074 0.000000 18 H 3.729236 1.080320 0.000000 19 H 2.091121 1.081292 1.798780 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5532523 0.6048597 0.5970305 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3823566844 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000366 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000071 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118265708958E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-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= 57 RMS=1.17D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.46D-08 Max=3.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.77D-09 Max=7.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000222402 0.000005257 -0.000294445 2 6 0.000222206 -0.000004993 -0.000294159 3 6 0.000103092 0.000008372 -0.000109234 4 6 -0.000031857 -0.000005422 0.000067921 5 6 -0.000031779 0.000005416 0.000067857 6 6 0.000103326 -0.000008284 -0.000109413 7 1 0.000009294 0.000000893 -0.000010756 8 1 -0.000014586 0.000001242 0.000015493 9 1 -0.000014579 -0.000001250 0.000015489 10 1 0.000009330 -0.000000886 -0.000010781 11 16 -0.000575682 0.000004097 0.000993043 12 8 -0.000775764 -0.000002648 0.000592698 13 8 -0.000026827 -0.000002130 0.000154070 14 6 0.000335678 0.000008724 -0.000451501 15 1 0.000028683 0.000000728 -0.000040557 16 1 0.000035900 0.000000847 -0.000046341 17 6 0.000336415 -0.000008440 -0.000452307 18 1 0.000028776 -0.000000708 -0.000040661 19 1 0.000035973 -0.000000816 -0.000046417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993043 RMS 0.000239571 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 = 0.004972578 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 9.03866 # 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 0.831259 0.744407 -0.873454 2 6 0 0.831112 -0.743960 -0.873665 3 6 0 1.912552 -1.416527 -0.133248 4 6 0 2.871767 -0.729321 0.515798 5 6 0 2.871888 0.728972 0.516038 6 6 0 1.912796 1.416551 -0.132795 7 1 0 1.898680 -2.506688 -0.139700 8 1 0 3.671502 -1.229412 1.060591 9 1 0 3.671700 1.228749 1.061005 10 1 0 1.899110 2.506716 -0.138894 11 16 0 -2.010982 0.000340 0.697449 12 8 0 -1.665356 -0.001106 2.058486 13 8 0 -3.157158 -0.000354 -0.116911 14 6 0 -0.104308 -1.470886 -1.508098 15 1 0 -0.113844 -2.551122 -1.513310 16 1 0 -0.915598 -1.044550 -2.081870 17 6 0 -0.103984 1.471696 -1.507732 18 1 0 -0.113308 2.551934 -1.512642 19 1 0 -0.915323 1.045673 -2.081666 --------------------------------------------------------------------- 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 2.468824 2.874990 2.438250 1.458293 0.000000 6 C 1.473118 2.527200 2.833078 2.438250 1.346702 7 H 3.499630 2.187605 1.090269 2.129697 3.441892 8 H 3.962761 3.470566 2.134050 1.089250 2.184305 9 H 3.470566 3.962761 3.393866 2.184304 1.089250 10 H 2.187605 3.499629 3.923270 3.441892 2.129696 11 S 3.331622 3.331648 4.253433 4.940308 4.940267 12 O 3.922390 3.921950 4.428153 4.847233 4.847549 13 O 4.127286 4.126975 5.263818 6.105707 6.105893 14 C 2.487083 1.343851 2.441494 3.674656 4.218322 15 H 3.487571 2.137270 2.701511 4.043527 4.877690 16 H 2.777076 2.145020 3.454552 4.603410 4.923368 17 C 1.343851 2.487082 3.781198 4.218323 3.674656 18 H 2.137269 3.487569 4.664281 4.877692 4.043529 19 H 2.145014 2.777065 4.225594 4.923361 4.603404 6 7 8 9 10 6 C 0.000000 7 H 3.923271 0.000000 8 H 3.393867 2.492997 0.000000 9 H 2.134050 4.305669 2.458161 0.000000 10 H 1.090268 5.013404 4.305669 2.492997 0.000000 11 S 4.253351 4.719265 5.825358 5.825293 4.719133 12 O 4.428841 4.879786 5.566559 5.567016 4.880887 13 O 5.264248 5.643025 7.037592 7.037861 5.643733 14 C 3.781198 2.637681 4.573097 5.305332 4.659368 15 H 4.664281 2.437013 4.764529 5.936739 5.614510 16 H 4.225604 3.718875 5.563338 6.007400 4.930439 17 C 2.441495 4.659369 5.305333 4.573098 2.637683 18 H 2.701512 5.614510 5.936740 4.764531 2.437017 19 H 3.454549 4.930428 6.007392 5.563334 3.718876 11 12 13 14 15 11 S 0.000000 12 O 1.404237 0.000000 13 O 1.406023 2.637769 0.000000 14 C 3.265631 4.161447 3.663025 0.000000 15 H 3.872537 4.654836 4.209288 1.080291 0.000000 16 H 3.164850 4.335142 3.158480 1.081281 1.798841 17 C 3.265633 4.162323 3.663766 2.942581 4.022834 18 H 3.872506 4.656159 4.210375 4.022832 5.103056 19 H 3.164913 4.335799 3.159155 2.705512 3.728583 16 17 18 19 16 H 0.000000 17 C 2.705522 0.000000 18 H 3.728591 1.080289 0.000000 19 H 2.090224 1.081280 1.798843 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5441192 0.6032034 0.5940566 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0931349764 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000368 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119326600632E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-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= 57 RMS=1.14D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.42D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.72D-09 Max=7.07D-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 0.000214546 0.000005202 -0.000282403 2 6 0.000214341 -0.000004940 -0.000282103 3 6 0.000099712 0.000008125 -0.000105590 4 6 -0.000028699 -0.000005182 0.000061295 5 6 -0.000028619 0.000005178 0.000061221 6 6 0.000099952 -0.000008039 -0.000105782 7 1 0.000008930 0.000000862 -0.000010291 8 1 -0.000013808 0.000001199 0.000014340 9 1 -0.000013801 -0.000001206 0.000014337 10 1 0.000008965 -0.000000856 -0.000010315 11 16 -0.000558737 0.000004395 0.000960871 12 8 -0.000757242 -0.000002801 0.000569830 13 8 -0.000019581 -0.000002254 0.000145623 14 6 0.000324005 0.000008328 -0.000431974 15 1 0.000027636 0.000000668 -0.000038639 16 1 0.000034904 0.000000704 -0.000044387 17 6 0.000324782 -0.000008059 -0.000432821 18 1 0.000027732 -0.000000650 -0.000038744 19 1 0.000034981 -0.000000675 -0.000044467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960871 RMS 0.000231501 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 = 0.005121340 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 9.28297 # 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 0.836681 0.744400 -0.880557 2 6 0 0.836528 -0.743947 -0.880761 3 6 0 1.914976 -1.416518 -0.135976 4 6 0 2.871241 -0.729324 0.517416 5 6 0 2.871364 0.728974 0.517655 6 6 0 1.915226 1.416544 -0.135528 7 1 0 1.901340 -2.506677 -0.142806 8 1 0 3.668616 -1.229406 1.065656 9 1 0 3.668816 1.228741 1.066069 10 1 0 1.901780 2.506707 -0.142008 11 16 0 -2.016234 0.000384 0.706442 12 8 0 -1.679628 -0.001162 2.069769 13 8 0 -3.157754 -0.000399 -0.114423 14 6 0 -0.096235 -1.470809 -1.519110 15 1 0 -0.105633 -2.551015 -1.524886 16 1 0 -0.905751 -1.044131 -2.095107 17 6 0 -0.095891 1.471627 -1.518768 18 1 0 -0.105067 2.551834 -1.524252 19 1 0 -0.905454 1.045263 -2.094931 --------------------------------------------------------------------- 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 2.468839 2.874999 2.438246 1.458297 0.000000 6 C 1.473127 2.527189 2.833062 2.438247 1.346700 7 H 3.499611 2.187606 1.090266 2.129691 3.441887 8 H 3.962765 3.470580 2.134053 1.089245 2.184300 9 H 3.470580 3.962764 3.393856 2.184299 1.089245 10 H 2.187605 3.499610 3.923251 3.441887 2.129691 11 S 3.348320 3.348356 4.262826 4.945262 4.945209 12 O 3.948683 3.948214 4.448563 4.863170 4.863505 13 O 4.134876 4.134541 5.266730 6.105681 6.105880 14 C 2.487013 1.343824 2.441511 3.674663 4.218305 15 H 3.487531 2.137302 2.701669 4.043679 4.877787 16 H 2.776696 2.144827 3.454470 4.603265 4.923111 17 C 1.343825 2.487012 3.781148 4.218306 3.674664 18 H 2.137301 3.487529 4.664301 4.877789 4.043680 19 H 2.144821 2.776685 4.225244 4.923102 4.603259 6 7 8 9 10 6 C 0.000000 7 H 3.923252 0.000000 8 H 3.393857 2.493003 0.000000 9 H 2.134053 4.305658 2.458146 0.000000 10 H 1.090265 5.013384 4.305658 2.493003 0.000000 11 S 4.262721 4.727997 5.827429 5.827348 4.727828 12 O 4.449291 4.898614 5.578578 5.579061 4.899780 13 O 5.267191 5.645943 7.035792 7.036079 5.646701 14 C 3.781148 2.637715 4.573115 5.305311 4.659303 15 H 4.664302 2.437222 4.764715 5.936840 5.614500 16 H 4.225255 3.718909 5.563234 6.007132 4.930038 17 C 2.441512 4.659304 5.305312 4.573117 2.637717 18 H 2.701671 5.614499 5.936841 4.764718 2.437227 19 H 3.454467 4.930026 6.007124 5.563230 3.718910 11 12 13 14 15 11 S 0.000000 12 O 1.404268 0.000000 13 O 1.406019 2.637338 0.000000 14 C 3.286926 4.188920 3.675344 0.000000 15 H 3.890868 4.679825 4.220248 1.080262 0.000000 16 H 3.189492 4.362667 3.175532 1.081270 1.798900 17 C 3.286918 4.189860 3.676146 2.942437 4.022659 18 H 3.890816 4.681241 4.221423 4.022657 5.102850 19 H 3.189560 4.363378 3.176268 2.705000 3.727986 16 17 18 19 16 H 0.000000 17 C 2.705010 0.000000 18 H 3.727994 1.080260 0.000000 19 H 2.089394 1.081269 1.798903 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5351714 0.6015206 0.5910902 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8058695666 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000370 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000069 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120350415912E-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=6.42D-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= 57 RMS=1.11D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.38D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.67D-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 0.000207126 0.000005149 -0.000271122 2 6 0.000206917 -0.000004889 -0.000270803 3 6 0.000096577 0.000007900 -0.000102246 4 6 -0.000025945 -0.000004989 0.000055335 5 6 -0.000025868 0.000004988 0.000055267 6 6 0.000096829 -0.000007819 -0.000102456 7 1 0.000008601 0.000000835 -0.000009880 8 1 -0.000013110 0.000001160 0.000013293 9 1 -0.000013102 -0.000001165 0.000013287 10 1 0.000008637 -0.000000830 -0.000009908 11 16 -0.000542121 0.000004697 0.000930166 12 8 -0.000739457 -0.000002959 0.000547887 13 8 -0.000012763 -0.000002377 0.000138064 14 6 0.000312797 0.000008004 -0.000413548 15 1 0.000026630 0.000000620 -0.000036849 16 1 0.000033914 0.000000586 -0.000042506 17 6 0.000313611 -0.000007754 -0.000414434 18 1 0.000026732 -0.000000603 -0.000036961 19 1 0.000033995 -0.000000556 -0.000042589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930166 RMS 0.000223821 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 = 0.005293762 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 9.52729 # 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 0.842109 0.744392 -0.887620 2 6 0 0.841948 -0.743934 -0.887816 3 6 0 1.917411 -1.416508 -0.138712 4 6 0 2.870759 -0.729326 0.518938 5 6 0 2.870885 0.728975 0.519175 6 6 0 1.917668 1.416536 -0.138270 7 1 0 1.904001 -2.506665 -0.145898 8 1 0 3.665794 -1.229400 1.070562 9 1 0 3.665998 1.228732 1.070974 10 1 0 1.904453 2.506697 -0.145109 11 16 0 -2.021503 0.000433 0.715453 12 8 0 -1.694057 -0.001223 2.081044 13 8 0 -3.158251 -0.000448 -0.112003 14 6 0 -0.088166 -1.470737 -1.530032 15 1 0 -0.097438 -2.550914 -1.536324 16 1 0 -0.895877 -1.043739 -2.108302 17 6 0 -0.087802 1.471563 -1.529715 18 1 0 -0.096841 2.551741 -1.535727 19 1 0 -0.895557 1.044880 -2.108155 --------------------------------------------------------------------- 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 2.468854 2.875007 2.438242 1.458301 0.000000 6 C 1.473136 2.527177 2.833044 2.438243 1.346699 7 H 3.499591 2.187606 1.090263 2.129686 3.441882 8 H 3.962768 3.470595 2.134056 1.089240 2.184295 9 H 3.470594 3.962767 3.393846 2.184294 1.089240 10 H 2.187605 3.499590 3.923231 3.441882 2.129685 11 S 3.365054 3.365101 4.272278 4.950292 4.950228 12 O 3.975053 3.974553 4.469122 4.879330 4.879684 13 O 4.142372 4.142011 5.269562 6.105597 6.105811 14 C 2.486946 1.343800 2.441526 3.674671 4.218289 15 H 3.487493 2.137332 2.701816 4.043820 4.877877 16 H 2.776341 2.144646 3.454393 4.603129 4.922870 17 C 1.343800 2.486945 3.781101 4.218291 3.674672 18 H 2.137331 3.487490 4.664318 4.877879 4.043822 19 H 2.144640 2.776329 4.224917 4.922861 4.603123 6 7 8 9 10 6 C 0.000000 7 H 3.923232 0.000000 8 H 3.393847 2.493009 0.000000 9 H 2.134057 4.305647 2.458133 0.000000 10 H 1.090262 5.013362 4.305648 2.493008 0.000000 11 S 4.272149 4.736776 5.829574 5.829475 4.736566 12 O 4.469894 4.917574 5.590841 5.591353 4.918810 13 O 5.270056 5.648776 7.033945 7.034251 5.649588 14 C 3.781100 2.637746 4.573133 5.305291 4.659241 15 H 4.664319 2.437417 4.764889 5.936933 5.614488 16 H 4.224928 3.718938 5.563137 6.006881 4.929662 17 C 2.441527 4.659241 5.305292 4.573135 2.637748 18 H 2.701818 5.614487 5.936935 4.764892 2.437422 19 H 3.454389 4.929650 6.006872 5.563132 3.718939 11 12 13 14 15 11 S 0.000000 12 O 1.404301 0.000000 13 O 1.406016 2.636915 0.000000 14 C 3.308222 4.216423 3.687544 0.000000 15 H 3.909207 4.704834 4.231093 1.080235 0.000000 16 H 3.214175 4.390278 3.192491 1.081259 1.798955 17 C 3.308202 4.217432 3.688412 2.942301 4.022494 18 H 3.909132 4.706353 4.232362 4.022492 5.102655 19 H 3.214247 4.391050 3.193293 2.704522 3.727428 16 17 18 19 16 H 0.000000 17 C 2.704532 0.000000 18 H 3.727436 1.080233 0.000000 19 H 2.088619 1.081258 1.798958 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5264079 0.5998121 0.5881323 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5206380433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000372 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000068 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121338835663E-01 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-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= 57 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 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 0.000200018 0.000005090 -0.000260425 2 6 0.000199793 -0.000004835 -0.000260081 3 6 0.000093615 0.000007698 -0.000099115 4 6 -0.000023519 -0.000004840 0.000049921 5 6 -0.000023441 0.000004844 0.000049841 6 6 0.000093878 -0.000007617 -0.000099336 7 1 0.000008302 0.000000811 -0.000009514 8 1 -0.000012471 0.000001124 0.000012325 9 1 -0.000012464 -0.000001130 0.000012321 10 1 0.000008338 -0.000000806 -0.000009540 11 16 -0.000525657 0.000005035 0.000900530 12 8 -0.000722144 -0.000003137 0.000526611 13 8 -0.000006233 -0.000002516 0.000131164 14 6 0.000301898 0.000007720 -0.000395946 15 1 0.000025649 0.000000582 -0.000035153 16 1 0.000032922 0.000000488 -0.000040687 17 6 0.000302750 -0.000007484 -0.000396871 18 1 0.000025758 -0.000000566 -0.000035272 19 1 0.000033008 -0.000000462 -0.000040774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900530 RMS 0.000216420 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 = 0.005493892 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 9.77160 # 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 0.847540 0.744383 -0.894645 2 6 0 0.847372 -0.743920 -0.894832 3 6 0 1.919859 -1.416497 -0.141461 4 6 0 2.870318 -0.729327 0.520369 5 6 0 2.870446 0.728977 0.520604 6 6 0 1.920123 1.416529 -0.141025 7 1 0 1.906666 -2.506652 -0.148983 8 1 0 3.663033 -1.229395 1.075318 9 1 0 3.663239 1.228725 1.075729 10 1 0 1.907130 2.506687 -0.148205 11 16 0 -2.026785 0.000487 0.724482 12 8 0 -1.708647 -0.001291 2.092307 13 8 0 -3.158646 -0.000502 -0.109649 14 6 0 -0.080106 -1.470669 -1.540863 15 1 0 -0.089263 -2.550818 -1.547628 16 1 0 -0.885988 -1.043372 -2.121442 17 6 0 -0.079719 1.471502 -1.540574 18 1 0 -0.088632 2.551653 -1.547071 19 1 0 -0.885641 1.044521 -2.121327 --------------------------------------------------------------------- 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 2.875016 2.468870 1.346697 0.000000 5 C 2.468869 2.875015 2.438238 1.458304 0.000000 6 C 1.473145 2.527164 2.833026 2.438239 1.346698 7 H 3.499570 2.187606 1.090261 2.129681 3.441876 8 H 3.962771 3.470608 2.134060 1.089235 2.184289 9 H 3.470608 3.962770 3.393836 2.184288 1.089235 10 H 2.187605 3.499569 3.923211 3.441876 2.129680 11 S 3.381819 3.381878 4.281788 4.955392 4.955314 12 O 4.001500 4.000966 4.489831 4.895707 4.896083 13 O 4.149771 4.149381 5.272311 6.105450 6.105678 14 C 2.486882 1.343777 2.441541 3.674679 4.218275 15 H 3.487454 2.137360 2.701955 4.043953 4.877962 16 H 2.776007 2.144476 3.454320 4.603001 4.922643 17 C 1.343777 2.486881 3.781055 4.218277 3.674680 18 H 2.137359 3.487452 4.664332 4.877963 4.043955 19 H 2.144470 2.775995 4.224608 4.922634 4.602995 6 7 8 9 10 6 C 0.000000 7 H 3.923212 0.000000 8 H 3.393838 2.493015 0.000000 9 H 2.134060 4.305637 2.458119 0.000000 10 H 1.090259 5.013339 4.305637 2.493014 0.000000 11 S 4.281631 4.745601 5.831786 5.831665 4.745346 12 O 4.490652 4.936669 5.603342 5.603885 4.937984 13 O 5.272841 5.651524 7.032043 7.032371 5.652394 14 C 3.781054 2.637775 4.573150 5.305272 4.659180 15 H 4.664333 2.437599 4.765052 5.937020 5.614474 16 H 4.224620 3.718965 5.563045 6.006645 4.929309 17 C 2.441542 4.659181 5.305274 4.573152 2.637777 18 H 2.701957 5.614474 5.937023 4.765056 2.437605 19 H 3.454316 4.929296 6.006635 5.563040 3.718966 11 12 13 14 15 11 S 0.000000 12 O 1.404336 0.000000 13 O 1.406017 2.636496 0.000000 14 C 3.329512 4.243954 3.699618 0.000000 15 H 3.927548 4.729864 4.241816 1.080209 0.000000 16 H 3.238880 4.417961 3.209340 1.081249 1.799007 17 C 3.329479 4.245038 3.700558 2.942171 4.022338 18 H 3.927447 4.731495 4.243190 4.022336 5.102471 19 H 3.238958 4.418798 3.210213 2.704072 3.726904 16 17 18 19 16 H 0.000000 17 C 2.704084 0.000000 18 H 3.726913 1.080207 0.000000 19 H 2.087893 1.081248 1.799011 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5178279 0.5980791 0.5851839 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2375135838 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000374 0.000000 -0.000496 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122293049017E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-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= 57 RMS=1.05D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.29D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.56D-09 Max=6.83D-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 0.000193098 0.000005013 -0.000250116 2 6 0.000192879 -0.000004769 -0.000249767 3 6 0.000090774 0.000007496 -0.000096146 4 6 -0.000021334 -0.000004663 0.000044932 5 6 -0.000021252 0.000004673 0.000044850 6 6 0.000091040 -0.000007418 -0.000096381 7 1 0.000008018 0.000000791 -0.000009174 8 1 -0.000011883 0.000001091 0.000011429 9 1 -0.000011875 -0.000001097 0.000011420 10 1 0.000008058 -0.000000785 -0.000009205 11 16 -0.000509260 0.000005383 0.000871669 12 8 -0.000705072 -0.000003323 0.000505731 13 8 0.000000161 -0.000002659 0.000124748 14 6 0.000291150 0.000007482 -0.000378939 15 1 0.000024704 0.000000549 -0.000033552 16 1 0.000031915 0.000000403 -0.000038905 17 6 0.000292055 -0.000007258 -0.000379919 18 1 0.000024819 -0.000000533 -0.000033674 19 1 0.000032007 -0.000000378 -0.000039000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871669 RMS 0.000209209 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 = 0.005719104 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 10.01592 # 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 0.852975 0.744374 -0.901633 2 6 0 0.852799 -0.743905 -0.901811 3 6 0 1.922321 -1.416487 -0.144224 4 6 0 2.869916 -0.729328 0.521712 5 6 0 2.870046 0.728978 0.521944 6 6 0 1.922592 1.416520 -0.143795 7 1 0 1.909338 -2.506639 -0.152068 8 1 0 3.660327 -1.229389 1.079931 9 1 0 3.660537 1.228717 1.080340 10 1 0 1.909814 2.506676 -0.151300 11 16 0 -2.032078 0.000547 0.733529 12 8 0 -1.723397 -0.001365 2.103558 13 8 0 -3.158932 -0.000561 -0.107360 14 6 0 -0.072058 -1.470603 -1.551603 15 1 0 -0.081111 -2.550725 -1.558802 16 1 0 -0.876091 -1.043024 -2.134516 17 6 0 -0.071647 1.471444 -1.551344 18 1 0 -0.080443 2.551568 -1.558290 19 1 0 -0.875716 1.044182 -2.134436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488279 0.000000 3 C 2.527150 1.473154 0.000000 4 C 2.875023 2.468884 1.346697 0.000000 5 C 2.468883 2.875022 2.438233 1.458306 0.000000 6 C 1.473153 2.527150 2.833007 2.438234 1.346697 7 H 3.499548 2.187606 1.090258 2.129676 3.441870 8 H 3.962772 3.470621 2.134064 1.089230 2.184284 9 H 3.470621 3.962771 3.393826 2.184282 1.089230 10 H 2.187605 3.499547 3.923189 3.441869 2.129675 11 S 3.398613 3.398685 4.291353 4.960557 4.960464 12 O 4.028026 4.027455 4.510693 4.912300 4.912700 13 O 4.157066 4.156645 5.274973 6.105231 6.105476 14 C 2.486819 1.343756 2.441555 3.674688 4.218261 15 H 3.487416 2.137387 2.702086 4.044080 4.878041 16 H 2.775691 2.144317 3.454251 4.602882 4.922430 17 C 1.343756 2.486818 3.781010 4.218263 3.674689 18 H 2.137386 3.487413 4.664344 4.878043 4.044082 19 H 2.144310 2.775678 4.224317 4.922420 4.602874 6 7 8 9 10 6 C 0.000000 7 H 3.923191 0.000000 8 H 3.393828 2.493021 0.000000 9 H 2.134064 4.305626 2.458106 0.000000 10 H 1.090257 5.013316 4.305626 2.493020 0.000000 11 S 4.291165 4.754475 5.834057 5.833914 4.754169 12 O 4.511566 4.955907 5.616079 5.616656 4.957306 13 O 5.275542 5.654184 7.030077 7.030428 5.655118 14 C 3.781009 2.637803 4.573167 5.305254 4.659122 15 H 4.664345 2.437772 4.765207 5.937102 5.614460 16 H 4.224329 3.718990 5.562958 6.006422 4.928974 17 C 2.441557 4.659122 5.305256 4.573169 2.637805 18 H 2.702088 5.614459 5.937105 4.765211 2.437777 19 H 3.454247 4.928960 6.006412 5.562952 3.718992 11 12 13 14 15 11 S 0.000000 12 O 1.404375 0.000000 13 O 1.406021 2.636081 0.000000 14 C 3.350790 4.271509 3.711557 0.000000 15 H 3.945890 4.754916 4.252412 1.080185 0.000000 16 H 3.263591 4.445700 3.226059 1.081240 1.799057 17 C 3.350742 4.272675 3.712576 2.942047 4.022187 18 H 3.945760 4.756669 4.253899 4.022185 5.102294 19 H 3.263674 4.446609 3.227011 2.703646 3.726408 16 17 18 19 16 H 0.000000 17 C 2.703659 0.000000 18 H 3.726417 1.080182 0.000000 19 H 2.087206 1.081239 1.799060 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5094307 0.5963224 0.5822461 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9565704945 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000375 0.000000 -0.000494 Rot= 1.000000 0.000000 0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123213845882E-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=6.45D-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= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.23D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.50D-09 Max=6.75D-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 0.000186286 0.000004936 -0.000240081 2 6 0.000186047 -0.000004688 -0.000239693 3 6 0.000088024 0.000007312 -0.000093306 4 6 -0.000019350 -0.000004537 0.000040297 5 6 -0.000019264 0.000004547 0.000040203 6 6 0.000088304 -0.000007236 -0.000093551 7 1 0.000007747 0.000000771 -0.000008852 8 1 -0.000011327 0.000001064 0.000010580 9 1 -0.000011320 -0.000001066 0.000010574 10 1 0.000007786 -0.000000764 -0.000008882 11 16 -0.000492757 0.000005736 0.000843251 12 8 -0.000688059 -0.000003511 0.000485160 13 8 0.000006429 -0.000002804 0.000118638 14 6 0.000280506 0.000007246 -0.000362401 15 1 0.000023757 0.000000522 -0.000031991 16 1 0.000030884 0.000000333 -0.000037154 17 6 0.000281455 -0.000007041 -0.000363420 18 1 0.000023871 -0.000000509 -0.000032118 19 1 0.000030982 -0.000000312 -0.000037253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843251 RMS 0.000202116 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 = 0.005963914 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 10.26024 # 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 0.858413 0.744365 -0.908585 2 6 0 0.858227 -0.743890 -0.908753 3 6 0 1.924797 -1.416476 -0.147004 4 6 0 2.869550 -0.729329 0.522968 5 6 0 2.869684 0.728979 0.523198 6 6 0 1.925077 1.416512 -0.146583 7 1 0 1.912020 -2.506626 -0.155157 8 1 0 3.657677 -1.229384 1.084406 9 1 0 3.657890 1.228709 1.084813 10 1 0 1.912509 2.506666 -0.154402 11 16 0 -2.037378 0.000614 0.742592 12 8 0 -1.738313 -0.001446 2.114795 13 8 0 -3.159104 -0.000625 -0.105136 14 6 0 -0.064026 -1.470538 -1.562250 15 1 0 -0.072985 -2.550636 -1.569849 16 1 0 -0.866197 -1.042693 -2.147513 17 6 0 -0.063588 1.471387 -1.562023 18 1 0 -0.072277 2.551486 -1.569385 19 1 0 -0.865791 1.043860 -2.147472 --------------------------------------------------------------------- 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 2.468897 2.875028 2.438228 1.458308 0.000000 6 C 1.473161 2.527135 2.832988 2.438230 1.346697 7 H 3.499526 2.187606 1.090256 2.129672 3.441864 8 H 3.962774 3.470634 2.134067 1.089224 2.184278 9 H 3.470634 3.962772 3.393816 2.184277 1.089225 10 H 2.187605 3.499524 3.923168 3.441863 2.129671 11 S 3.415429 3.415517 4.300971 4.965782 4.965673 12 O 4.054633 4.054021 4.531712 4.929110 4.929537 13 O 4.164250 4.163796 5.277541 6.104932 6.105195 14 C 2.486758 1.343736 2.441570 3.674697 4.218249 15 H 3.487377 2.137413 2.702210 4.044200 4.878116 16 H 2.775392 2.144167 3.454186 4.602769 4.922228 17 C 1.343736 2.486757 3.780966 4.218251 3.674698 18 H 2.137411 3.487374 4.664354 4.878118 4.044202 19 H 2.144159 2.775377 4.224040 4.922218 4.602761 6 7 8 9 10 6 C 0.000000 7 H 3.923169 0.000000 8 H 3.393818 2.493027 0.000000 9 H 2.134068 4.305615 2.458094 0.000000 10 H 1.090254 5.013292 4.305615 2.493026 0.000000 11 S 4.300749 4.763396 5.836384 5.836215 4.763035 12 O 4.532643 4.975293 5.629053 5.629667 4.976784 13 O 5.278152 5.656751 7.028041 7.028417 5.657755 14 C 3.780966 2.637829 4.573184 5.305237 4.659064 15 H 4.664354 2.437936 4.765355 5.937180 5.614443 16 H 4.224053 3.719015 5.562876 6.006211 4.928656 17 C 2.441571 4.659065 5.305239 4.573186 2.637832 18 H 2.702213 5.614443 5.937182 4.765359 2.437942 19 H 3.454182 4.928641 6.006200 5.562870 3.719016 11 12 13 14 15 11 S 0.000000 12 O 1.404416 0.000000 13 O 1.406028 2.635667 0.000000 14 C 3.372048 4.299085 3.723350 0.000000 15 H 3.964227 4.779988 4.262871 1.080162 0.000000 16 H 3.288292 4.473483 3.242627 1.081232 1.799104 17 C 3.371984 4.300341 3.724454 2.941925 4.022042 18 H 3.964065 4.781874 4.264481 4.022039 5.102122 19 H 3.288381 4.474469 3.243666 2.703241 3.725935 16 17 18 19 16 H 0.000000 17 C 2.703254 0.000000 18 H 3.725945 1.080159 0.000000 19 H 2.086553 1.081231 1.799107 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5012160 0.5945427 0.5793198 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6778787936 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000376 0.000000 -0.000493 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124101703078E-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=6.46D-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= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.16D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.45D-09 Max=6.68D-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 0.000179514 0.000004865 -0.000230243 2 6 0.000179275 -0.000004619 -0.000229850 3 6 0.000085305 0.000007130 -0.000090475 4 6 -0.000017487 -0.000004422 0.000035909 5 6 -0.000017405 0.000004438 0.000035812 6 6 0.000085592 -0.000007058 -0.000090739 7 1 0.000007491 0.000000751 -0.000008551 8 1 -0.000010796 0.000001035 0.000009773 9 1 -0.000010789 -0.000001037 0.000009764 10 1 0.000007533 -0.000000746 -0.000008584 11 16 -0.000476157 0.000006123 0.000815126 12 8 -0.000670957 -0.000003722 0.000464700 13 8 0.000012698 -0.000002963 0.000112720 14 6 0.000269832 0.000007035 -0.000346111 15 1 0.000022816 0.000000500 -0.000030483 16 1 0.000029831 0.000000272 -0.000035429 17 6 0.000270833 -0.000006843 -0.000347191 18 1 0.000022940 -0.000000488 -0.000030618 19 1 0.000029934 -0.000000250 -0.000035531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815126 RMS 0.000195084 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 = 0.006245264 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 10.50455 # 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 0.863851 0.744355 -0.915501 2 6 0 0.863656 -0.743875 -0.915657 3 6 0 1.927288 -1.416465 -0.149802 4 6 0 2.869222 -0.729330 0.524139 5 6 0 2.869359 0.728979 0.524367 6 6 0 1.927577 1.416504 -0.149390 7 1 0 1.914712 -2.506613 -0.158255 8 1 0 3.655080 -1.229379 1.088743 9 1 0 3.655297 1.228702 1.089148 10 1 0 1.915216 2.506655 -0.157513 11 16 0 -2.042681 0.000688 0.751674 12 8 0 -1.753399 -0.001536 2.126017 13 8 0 -3.159152 -0.000696 -0.102980 14 6 0 -0.056014 -1.470475 -1.572801 15 1 0 -0.064889 -2.550549 -1.580769 16 1 0 -0.856316 -1.042377 -2.160421 17 6 0 -0.055547 1.471331 -1.572609 18 1 0 -0.064137 2.551407 -1.580358 19 1 0 -0.855876 1.043553 -2.160422 --------------------------------------------------------------------- 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 2.875035 2.468911 1.346696 0.000000 5 C 2.468911 2.875033 2.438223 1.458309 0.000000 6 C 1.473168 2.527119 2.832969 2.438225 1.346697 7 H 3.499503 2.187606 1.090253 2.129668 3.441857 8 H 3.962774 3.470646 2.134071 1.089219 2.184272 9 H 3.470646 3.962773 3.393806 2.184271 1.089220 10 H 2.187605 3.499501 3.923146 3.441857 2.129667 11 S 3.432265 3.432370 4.310643 4.971066 4.970937 12 O 4.081322 4.080665 4.552893 4.946142 4.946598 13 O 4.171312 4.170820 5.280006 6.104546 6.104829 14 C 2.486697 1.343718 2.441584 3.674706 4.218237 15 H 3.487338 2.137437 2.702329 4.044315 4.878188 16 H 2.775106 2.144025 3.454125 4.602662 4.922037 17 C 1.343718 2.486697 3.780924 4.218239 3.674707 18 H 2.137436 3.487335 4.664361 4.878190 4.044318 19 H 2.144016 2.775090 4.223775 4.922026 4.602654 6 7 8 9 10 6 C 0.000000 7 H 3.923147 0.000000 8 H 3.393808 2.493033 0.000000 9 H 2.134072 4.305604 2.458081 0.000000 10 H 1.090252 5.013268 4.305604 2.493032 0.000000 11 S 4.310383 4.772367 5.838764 5.838567 4.771943 12 O 4.553888 4.994832 5.642268 5.642923 4.996425 13 O 5.280664 5.659220 7.025925 7.026329 5.660299 14 C 3.780923 2.637856 4.573201 5.305220 4.659007 15 H 4.664362 2.438092 4.765496 5.937253 5.614426 16 H 4.223790 3.719039 5.562799 6.006010 4.928353 17 C 2.441586 4.659008 5.305222 4.573203 2.637859 18 H 2.702332 5.614426 5.937256 4.765501 2.438099 19 H 3.454121 4.928336 6.005998 5.562793 3.719040 11 12 13 14 15 11 S 0.000000 12 O 1.404460 0.000000 13 O 1.406037 2.635255 0.000000 14 C 3.393280 4.326679 3.734981 0.000000 15 H 3.982557 4.805081 4.273181 1.080140 0.000000 16 H 3.312966 4.501296 3.259021 1.081225 1.799148 17 C 3.393197 4.328034 3.736179 2.941806 4.021899 18 H 3.982358 4.807113 4.274926 4.021897 5.101956 19 H 3.313061 4.502368 3.260154 2.702852 3.725483 16 17 18 19 16 H 0.000000 17 C 2.702866 0.000000 18 H 3.725494 1.080137 0.000000 19 H 2.085930 1.081223 1.799152 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4931838 0.5927408 0.5764059 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4015105509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000376 0.000000 -0.000491 Rot= 1.000000 0.000000 0.000064 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124956861359E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-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= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.08D-08 Max=2.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.38D-09 Max=6.60D-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 0.000172747 0.000004766 -0.000220496 2 6 0.000172488 -0.000004516 -0.000220073 3 6 0.000082595 0.000006953 -0.000087679 4 6 -0.000015708 -0.000004301 0.000031742 5 6 -0.000015626 0.000004321 0.000031639 6 6 0.000082891 -0.000006883 -0.000087962 7 1 0.000007240 0.000000731 -0.000008262 8 1 -0.000010277 0.000001008 0.000008993 9 1 -0.000010269 -0.000001011 0.000008985 10 1 0.000007283 -0.000000728 -0.000008299 11 16 -0.000459414 0.000006530 0.000787117 12 8 -0.000653664 -0.000003945 0.000444256 13 8 0.000019004 -0.000003130 0.000106916 14 6 0.000259088 0.000006812 -0.000330022 15 1 0.000021877 0.000000479 -0.000029010 16 1 0.000028743 0.000000221 -0.000033716 17 6 0.000260141 -0.000006639 -0.000331154 18 1 0.000022011 -0.000000468 -0.000029155 19 1 0.000028853 -0.000000199 -0.000033821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787117 RMS 0.000188076 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 = 0.006555634 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 10.74887 # 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 0.869289 0.744345 -0.922380 2 6 0 0.869083 -0.743860 -0.922524 3 6 0 1.929796 -1.416454 -0.152622 4 6 0 2.868933 -0.729331 0.525224 5 6 0 2.869073 0.728980 0.525448 6 6 0 1.930094 1.416495 -0.152218 7 1 0 1.917417 -2.506599 -0.161366 8 1 0 3.652541 -1.229374 1.092941 9 1 0 3.652762 1.228695 1.093344 10 1 0 1.917937 2.506644 -0.160638 11 16 0 -2.047986 0.000769 0.760774 12 8 0 -1.768663 -0.001634 2.137223 13 8 0 -3.159065 -0.000773 -0.100896 14 6 0 -0.048028 -1.470412 -1.583252 15 1 0 -0.056827 -2.550464 -1.591563 16 1 0 -0.846456 -1.042074 -2.173229 17 6 0 -0.047528 1.471277 -1.583100 18 1 0 -0.056026 2.551329 -1.591210 19 1 0 -0.845979 1.043258 -2.173275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488204 0.000000 3 C 2.527104 1.473175 0.000000 4 C 2.875040 2.468924 1.346696 0.000000 5 C 2.468923 2.875038 2.438218 1.458310 0.000000 6 C 1.473175 2.527103 2.832949 2.438220 1.346697 7 H 3.499479 2.187606 1.090251 2.129664 3.441850 8 H 3.962774 3.470658 2.134075 1.089214 2.184266 9 H 3.470657 3.962772 3.393796 2.184264 1.089214 10 H 2.187605 3.499477 3.923124 3.441850 2.129663 11 S 3.449117 3.449240 4.320366 4.976406 4.976258 12 O 4.108095 4.107390 4.574243 4.963404 4.963891 13 O 4.178238 4.177705 5.282360 6.104063 6.104367 14 C 2.486638 1.343701 2.441598 3.674715 4.218225 15 H 3.487300 2.137461 2.702443 4.044426 4.878256 16 H 2.774832 2.143890 3.454068 4.602561 4.921854 17 C 1.343701 2.486637 3.780881 4.218228 3.674717 18 H 2.137459 3.487296 4.664367 4.878258 4.044429 19 H 2.143881 2.774816 4.223523 4.921842 4.602552 6 7 8 9 10 6 C 0.000000 7 H 3.923126 0.000000 8 H 3.393799 2.493039 0.000000 9 H 2.134076 4.305594 2.458069 0.000000 10 H 1.090249 5.013243 4.305594 2.493038 0.000000 11 S 4.320064 4.781387 5.841198 5.840970 4.780895 12 O 4.575307 5.014534 5.655733 5.656433 5.016238 13 O 5.283069 5.661581 7.023723 7.024157 5.662743 14 C 3.780880 2.637882 4.573218 5.305204 4.658951 15 H 4.664368 2.438243 4.765632 5.937324 5.614408 16 H 4.223538 3.719062 5.562726 6.005818 4.928062 17 C 2.441600 4.658952 5.305207 4.573220 2.637885 18 H 2.702446 5.614408 5.937327 4.765637 2.438250 19 H 3.454063 4.928045 6.005805 5.562720 3.719064 11 12 13 14 15 11 S 0.000000 12 O 1.404506 0.000000 13 O 1.406050 2.634843 0.000000 14 C 3.414479 4.354288 3.746434 0.000000 15 H 4.000874 4.830192 4.283327 1.080120 0.000000 16 H 3.337600 4.529125 3.275215 1.081218 1.799191 17 C 3.414376 4.355751 3.747735 2.941689 4.021760 18 H 4.000636 4.832386 4.285220 4.021757 5.101793 19 H 3.337701 4.530291 3.276450 2.702478 3.725049 16 17 18 19 16 H 0.000000 17 C 2.702493 0.000000 18 H 3.725060 1.080116 0.000000 19 H 2.085332 1.081217 1.799195 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4853344 0.5909172 0.5735051 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1275392396 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000377 0.000000 -0.000490 Rot= 1.000000 0.000000 0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125779395412E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-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= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.97D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.31D-09 Max=6.50D-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 0.000165907 0.000004674 -0.000210786 2 6 0.000165637 -0.000004427 -0.000210332 3 6 0.000079902 0.000006772 -0.000084902 4 6 -0.000013986 -0.000004189 0.000027751 5 6 -0.000013900 0.000004214 0.000027637 6 6 0.000080217 -0.000006703 -0.000085202 7 1 0.000006988 0.000000713 -0.000007971 8 1 -0.000009764 0.000000981 0.000008242 9 1 -0.000009757 -0.000000982 0.000008233 10 1 0.000007032 -0.000000709 -0.000008008 11 16 -0.000442507 0.000006948 0.000759096 12 8 -0.000636118 -0.000004177 0.000423746 13 8 0.000025369 -0.000003302 0.000101200 14 6 0.000248248 0.000006596 -0.000314061 15 1 0.000020931 0.000000460 -0.000027552 16 1 0.000027626 0.000000172 -0.000032012 17 6 0.000249364 -0.000006436 -0.000315252 18 1 0.000021070 -0.000000451 -0.000027703 19 1 0.000027742 -0.000000153 -0.000032124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759096 RMS 0.000181063 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 = 0.006906906 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 10.99318 # 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 0.874723 0.744334 -0.929220 2 6 0 0.874505 -0.743844 -0.929350 3 6 0 1.932320 -1.416443 -0.155463 4 6 0 2.868684 -0.729331 0.526221 5 6 0 2.868828 0.728980 0.526442 6 6 0 1.932628 1.416487 -0.155070 7 1 0 1.920138 -2.506586 -0.164491 8 1 0 3.650061 -1.229368 1.096999 9 1 0 3.650286 1.228688 1.097399 10 1 0 1.920674 2.506633 -0.163779 11 16 0 -2.053290 0.000860 0.769894 12 8 0 -1.784112 -0.001743 2.148412 13 8 0 -3.158833 -0.000859 -0.098892 14 6 0 -0.040072 -1.470350 -1.593599 15 1 0 -0.048803 -2.550381 -1.602228 16 1 0 -0.836628 -1.041783 -2.185923 17 6 0 -0.039537 1.471222 -1.593489 18 1 0 -0.047950 2.551253 -1.601938 19 1 0 -0.836110 1.042975 -2.186019 --------------------------------------------------------------------- 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 2.875044 2.468936 1.346697 0.000000 5 C 2.468936 2.875042 2.438213 1.458311 0.000000 6 C 1.473181 2.527086 2.832930 2.438215 1.346697 7 H 3.499455 2.187605 1.090249 2.129661 3.441844 8 H 3.962773 3.470668 2.134079 1.089209 2.184260 9 H 3.470668 3.962771 3.393786 2.184258 1.089209 10 H 2.187604 3.499453 3.923102 3.441843 2.129660 11 S 3.465978 3.466122 4.330141 4.981805 4.981634 12 O 4.134956 4.134196 4.595768 4.980904 4.981425 13 O 4.185013 4.184436 5.284593 6.103474 6.103803 14 C 2.486579 1.343685 2.441612 3.674725 4.218214 15 H 3.487261 2.137484 2.702553 4.044533 4.878321 16 H 2.774570 2.143763 3.454014 4.602465 4.921680 17 C 1.343686 2.486578 3.780840 4.218217 3.674727 18 H 2.137482 3.487257 4.664372 4.878324 4.044536 19 H 2.143753 2.774552 4.223280 4.921667 4.602456 6 7 8 9 10 6 C 0.000000 7 H 3.923104 0.000000 8 H 3.393789 2.493045 0.000000 9 H 2.134080 4.305583 2.458056 0.000000 10 H 1.090247 5.013219 4.305584 2.493045 0.000000 11 S 4.329793 4.790458 5.843687 5.843424 4.789889 12 O 4.596909 5.034404 5.669460 5.670209 5.036231 13 O 5.285358 5.663825 7.021427 7.021894 5.665079 14 C 3.780839 2.637908 4.573234 5.305188 4.658896 15 H 4.664373 2.438388 4.765763 5.937391 5.614389 16 H 4.223297 3.719086 5.562657 6.005634 4.927783 17 C 2.441615 4.658897 5.305191 4.573237 2.637911 18 H 2.702556 5.614388 5.937394 4.765768 2.438395 19 H 3.454009 4.927764 6.005621 5.562650 3.719088 11 12 13 14 15 11 S 0.000000 12 O 1.404555 0.000000 13 O 1.406064 2.634432 0.000000 14 C 3.435637 4.381909 3.757689 0.000000 15 H 4.019174 4.855322 4.293293 1.080100 0.000000 16 H 3.362176 4.556959 3.291179 1.081212 1.799232 17 C 3.435513 4.383491 3.759103 2.941573 4.021623 18 H 4.018891 4.857693 4.295349 4.021620 5.101634 19 H 3.362284 4.558228 3.292527 2.702118 3.724630 16 17 18 19 16 H 0.000000 17 C 2.702134 0.000000 18 H 3.724642 1.080097 0.000000 19 H 2.084757 1.081211 1.799237 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4776688 0.5890724 0.5706182 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8560399801 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000377 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126569274224E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-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= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.82D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.21D-09 Max=6.38D-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 0.000159007 0.000004568 -0.000201087 2 6 0.000158726 -0.000004320 -0.000200607 3 6 0.000077191 0.000006588 -0.000082095 4 6 -0.000012279 -0.000004074 0.000023903 5 6 -0.000012189 0.000004104 0.000023780 6 6 0.000077520 -0.000006521 -0.000082414 7 1 0.000006740 0.000000694 -0.000007686 8 1 -0.000009251 0.000000953 0.000007509 9 1 -0.000009244 -0.000000954 0.000007499 10 1 0.000006786 -0.000000690 -0.000007726 11 16 -0.000425470 0.000007383 0.000731012 12 8 -0.000618265 -0.000004420 0.000403114 13 8 0.000031812 -0.000003481 0.000095528 14 6 0.000237277 0.000006369 -0.000298166 15 1 0.000019978 0.000000442 -0.000026114 16 1 0.000026478 0.000000129 -0.000030319 17 6 0.000238458 -0.000006224 -0.000299421 18 1 0.000020125 -0.000000435 -0.000026273 19 1 0.000026601 -0.000000112 -0.000030436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731012 RMS 0.000174031 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 = 0.007304748 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 11.23750 # 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 0.880151 0.744324 -0.936019 2 6 0 0.879920 -0.743828 -0.936134 3 6 0 1.934862 -1.416432 -0.158328 4 6 0 2.868478 -0.729331 0.527126 5 6 0 2.868626 0.728981 0.527343 6 6 0 1.935182 1.416479 -0.157947 7 1 0 1.922874 -2.506572 -0.167633 8 1 0 3.647646 -1.229363 1.100912 9 1 0 3.647876 1.228681 1.101309 10 1 0 1.923429 2.506623 -0.166940 11 16 0 -2.058592 0.000961 0.779035 12 8 0 -1.799757 -0.001863 2.159584 13 8 0 -3.158443 -0.000953 -0.096973 14 6 0 -0.032153 -1.470289 -1.603836 15 1 0 -0.040824 -2.550299 -1.612761 16 1 0 -0.826844 -1.041501 -2.198493 17 6 0 -0.031579 1.471169 -1.603774 18 1 0 -0.039912 2.551179 -1.612542 19 1 0 -0.826280 1.042701 -2.198644 --------------------------------------------------------------------- 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 2.875048 2.468948 1.346697 0.000000 5 C 2.468947 2.875045 2.438207 1.458311 0.000000 6 C 1.473187 2.527069 2.832910 2.438210 1.346698 7 H 3.499431 2.187605 1.090246 2.129658 3.441837 8 H 3.962772 3.470678 2.134083 1.089204 2.184253 9 H 3.470678 3.962769 3.393776 2.184252 1.089204 10 H 2.187604 3.499429 3.923080 3.441837 2.129657 11 S 3.482845 3.483011 4.339968 4.987264 4.987068 12 O 4.161906 4.161087 4.617477 4.998654 4.999214 13 O 4.191619 4.190994 5.286691 6.102771 6.103125 14 C 2.486522 1.343670 2.441627 3.674735 4.218203 15 H 3.487222 2.137506 2.702659 4.044636 4.878383 16 H 2.774318 2.143642 3.453963 4.602375 4.921513 17 C 1.343671 2.486521 3.780799 4.218206 3.674737 18 H 2.137504 3.487218 4.664376 4.878386 4.044639 19 H 2.143632 2.774299 4.223047 4.921500 4.602365 6 7 8 9 10 6 C 0.000000 7 H 3.923082 0.000000 8 H 3.393779 2.493052 0.000000 9 H 2.134084 4.305573 2.458044 0.000000 10 H 1.090244 5.013195 4.305573 2.493051 0.000000 11 S 4.339569 4.799580 5.846235 5.845933 4.798927 12 O 4.618702 5.054452 5.683462 5.684267 5.056415 13 O 5.287517 5.665942 7.019029 7.019533 5.667297 14 C 3.780798 2.637933 4.573251 5.305173 4.658841 15 H 4.664377 2.438527 4.765890 5.937455 5.614370 16 H 4.223065 3.719109 5.562591 6.005458 4.927514 17 C 2.441629 4.658842 5.305176 4.573255 2.637937 18 H 2.702663 5.614369 5.937458 4.765896 2.438536 19 H 3.453958 4.927494 6.005444 5.562584 3.719111 11 12 13 14 15 11 S 0.000000 12 O 1.404606 0.000000 13 O 1.406082 2.634023 0.000000 14 C 3.456747 4.409538 3.768723 0.000000 15 H 4.037450 4.880467 4.303060 1.080081 0.000000 16 H 3.386680 4.584783 3.306884 1.081207 1.799272 17 C 3.456598 4.411251 3.770261 2.941459 4.021489 18 H 4.037118 4.883033 4.305294 4.021485 5.101478 19 H 3.386796 4.586166 3.308355 2.701769 3.724225 16 17 18 19 16 H 0.000000 17 C 2.701786 0.000000 18 H 3.724239 1.080078 0.000000 19 H 2.084203 1.081205 1.799277 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4701882 0.5872068 0.5677461 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5870929234 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000377 0.000000 -0.000486 Rot= 1.000000 0.000000 0.000060 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127326413709E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-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= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.63D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.09D-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 0.000152027 0.000004459 -0.000191379 2 6 0.000151733 -0.000004207 -0.000190870 3 6 0.000074463 0.000006396 -0.000079258 4 6 -0.000010562 -0.000003956 0.000020179 5 6 -0.000010470 0.000003991 0.000020045 6 6 0.000074807 -0.000006331 -0.000079599 7 1 0.000006491 0.000000674 -0.000007401 8 1 -0.000008734 0.000000925 0.000006795 9 1 -0.000008726 -0.000000925 0.000006784 10 1 0.000006540 -0.000000671 -0.000007444 11 16 -0.000408338 0.000007835 0.000702821 12 8 -0.000600089 -0.000004677 0.000382334 13 8 0.000038334 -0.000003666 0.000089903 14 6 0.000226175 0.000006134 -0.000282323 15 1 0.000019020 0.000000425 -0.000024691 16 1 0.000025298 0.000000090 -0.000028633 17 6 0.000227425 -0.000006005 -0.000283649 18 1 0.000019175 -0.000000418 -0.000024859 19 1 0.000025430 -0.000000074 -0.000028756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702821 RMS 0.000166976 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 = 0.007757131 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 11.48181 # 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 0.885570 0.744313 -0.942774 2 6 0 0.885325 -0.743812 -0.942872 3 6 0 1.937423 -1.416420 -0.161218 4 6 0 2.868321 -0.729331 0.527937 5 6 0 2.868473 0.728981 0.528150 6 6 0 1.937756 1.416471 -0.160849 7 1 0 1.925628 -2.506559 -0.170794 8 1 0 3.645304 -1.229358 1.104672 9 1 0 3.645538 1.228674 1.105065 10 1 0 1.926203 2.506612 -0.170121 11 16 0 -2.063890 0.001072 0.788198 12 8 0 -1.815607 -0.001997 2.170736 13 8 0 -3.157879 -0.001056 -0.095150 14 6 0 -0.024277 -1.470229 -1.613956 15 1 0 -0.032894 -2.550219 -1.623157 16 1 0 -0.817114 -1.041230 -2.210923 17 6 0 -0.023659 1.471117 -1.613946 18 1 0 -0.031917 2.551106 -1.623015 19 1 0 -0.816500 1.042438 -2.211135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488125 0.000000 3 C 2.527053 1.473193 0.000000 4 C 2.875051 2.468959 1.346698 0.000000 5 C 2.468958 2.875048 2.438202 1.458312 0.000000 6 C 1.473192 2.527052 2.832891 2.438204 1.346699 7 H 3.499406 2.187604 1.090244 2.129656 3.441831 8 H 3.962770 3.470688 2.134086 1.089199 2.184247 9 H 3.470688 3.962767 3.393767 2.184245 1.089199 10 H 2.187603 3.499404 3.923058 3.441830 2.129654 11 S 3.499712 3.499903 4.349849 4.992787 4.992563 12 O 4.188947 4.188064 4.639380 5.016671 5.017273 13 O 4.198038 4.197358 5.288641 6.101943 6.102326 14 C 2.486464 1.343656 2.441641 3.674746 4.218192 15 H 3.487183 2.137527 2.702762 4.044736 4.878444 16 H 2.774076 2.143527 3.453916 4.602288 4.921353 17 C 1.343657 2.486464 3.780759 4.218196 3.674748 18 H 2.137525 3.487179 4.664378 4.878447 4.044740 19 H 2.143516 2.774056 4.222823 4.921339 4.602278 6 7 8 9 10 6 C 0.000000 7 H 3.923061 0.000000 8 H 3.393770 2.493059 0.000000 9 H 2.134087 4.305563 2.458031 0.000000 10 H 1.090242 5.013171 4.305563 2.493058 0.000000 11 S 4.349392 4.808755 5.848847 5.848503 4.808009 12 O 4.640698 5.074686 5.697760 5.698624 5.076798 13 O 5.289536 5.667919 7.016523 7.017068 5.669384 14 C 3.780757 2.637958 4.573268 5.305157 4.658787 15 H 4.664379 2.438662 4.766012 5.937516 5.614350 16 H 4.222842 3.719132 5.562529 6.005289 4.927255 17 C 2.441644 4.658788 5.305162 4.573272 2.637963 18 H 2.702765 5.614348 5.937520 4.766018 2.438671 19 H 3.453910 4.927233 6.005274 5.562522 3.719135 11 12 13 14 15 11 S 0.000000 12 O 1.404659 0.000000 13 O 1.406101 2.633616 0.000000 14 C 3.477800 4.437169 3.779511 0.000000 15 H 4.055695 4.905622 4.312606 1.080064 0.000000 16 H 3.411095 4.612584 3.322294 1.081203 1.799310 17 C 3.477624 4.439027 3.781186 2.941346 4.021357 18 H 4.055310 4.908405 4.315037 4.021353 5.101326 19 H 3.411219 4.614092 3.323903 2.701432 3.723834 16 17 18 19 16 H 0.000000 17 C 2.701450 0.000000 18 H 3.723848 1.080060 0.000000 19 H 2.083667 1.081201 1.799315 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4628946 0.5853206 0.5648893 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3207848347 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000377 0.000000 -0.000484 Rot= 1.000000 0.000000 0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128050718667E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-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= 57 RMS=1.03D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.48D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.88D-09 Max=6.05D-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 0.000144973 0.000004340 -0.000181663 2 6 0.000144663 -0.000004084 -0.000181119 3 6 0.000071717 0.000006196 -0.000076386 4 6 -0.000008822 -0.000003834 0.000016568 5 6 -0.000008729 0.000003875 0.000016426 6 6 0.000072081 -0.000006132 -0.000076750 7 1 0.000006242 0.000000654 -0.000007115 8 1 -0.000008208 0.000000895 0.000006099 9 1 -0.000008200 -0.000000894 0.000006087 10 1 0.000006294 -0.000000651 -0.000007161 11 16 -0.000391163 0.000008305 0.000674521 12 8 -0.000581591 -0.000004946 0.000361393 13 8 0.000044927 -0.000003858 0.000084340 14 6 0.000214947 0.000005886 -0.000266532 15 1 0.000018054 0.000000407 -0.000023279 16 1 0.000024092 0.000000054 -0.000026958 17 6 0.000216273 -0.000005772 -0.000267928 18 1 0.000018218 -0.000000402 -0.000023456 19 1 0.000024232 -0.000000039 -0.000027087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674521 RMS 0.000159900 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 = 0.008275158 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.72613 # 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 0.890977 0.744303 -0.949480 2 6 0 0.890716 -0.743795 -0.949559 3 6 0 1.940005 -1.416409 -0.164133 4 6 0 2.868217 -0.729330 0.528647 5 6 0 2.868374 0.728981 0.528855 6 6 0 1.940351 1.416463 -0.163780 7 1 0 1.928400 -2.506545 -0.173975 8 1 0 3.643043 -1.229352 1.108271 9 1 0 3.643282 1.228667 1.108660 10 1 0 1.928999 2.506601 -0.173326 11 16 0 -2.069183 0.001196 0.797383 12 8 0 -1.831676 -0.002144 2.181868 13 8 0 -3.157127 -0.001170 -0.093431 14 6 0 -0.016451 -1.470170 -1.623952 15 1 0 -0.025022 -2.550141 -1.633410 16 1 0 -0.807450 -1.040967 -2.223199 17 6 0 -0.015786 1.471065 -1.624000 18 1 0 -0.023973 2.551036 -1.633355 19 1 0 -0.806781 1.042183 -2.223478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488098 0.000000 3 C 2.527035 1.473198 0.000000 4 C 2.875053 2.468970 1.346699 0.000000 5 C 2.468969 2.875050 2.438196 1.458311 0.000000 6 C 1.473197 2.527034 2.832872 2.438199 1.346700 7 H 3.499381 2.187603 1.090242 2.129654 3.441824 8 H 3.962767 3.470697 2.134090 1.089193 2.184240 9 H 3.470697 3.962764 3.393757 2.184238 1.089194 10 H 2.187602 3.499378 3.923037 3.441823 2.129652 11 S 3.516573 3.516791 4.359783 4.998380 4.998124 12 O 4.216084 4.215128 4.661485 5.034971 5.035620 13 O 4.204247 4.203508 5.290431 6.100980 6.101395 14 C 2.486408 1.343643 2.441655 3.674756 4.218182 15 H 3.487144 2.137548 2.702861 4.044833 4.878501 16 H 2.773843 2.143417 3.453870 4.602206 4.921199 17 C 1.343644 2.486407 3.780719 4.218186 3.674759 18 H 2.137546 3.487140 4.664380 4.878505 4.044837 19 H 2.143405 2.773821 4.222607 4.921185 4.602195 6 7 8 9 10 6 C 0.000000 7 H 3.923039 0.000000 8 H 3.393760 2.493066 0.000000 9 H 2.134091 4.305553 2.458019 0.000000 10 H 1.090240 5.013147 4.305553 2.493065 0.000000 11 S 4.359263 4.817984 5.851532 5.851140 4.817135 12 O 4.662907 5.095115 5.712372 5.713304 5.097393 13 O 5.291400 5.669742 7.013902 7.014491 5.671329 14 C 3.780718 2.637983 4.573284 5.305142 4.658734 15 H 4.664381 2.438793 4.766131 5.937575 5.614329 16 H 4.222628 3.719155 5.562470 6.005127 4.927005 17 C 2.441659 4.658735 5.305147 4.573289 2.637987 18 H 2.702864 5.614328 5.937579 4.766138 2.438803 19 H 3.453864 4.926982 6.005111 5.562462 3.719158 11 12 13 14 15 11 S 0.000000 12 O 1.404713 0.000000 13 O 1.406121 2.633212 0.000000 14 C 3.498784 4.464796 3.790026 0.000000 15 H 4.073901 4.930785 4.321906 1.080047 0.000000 16 H 3.435402 4.640345 3.337374 1.081200 1.799348 17 C 3.498579 4.466815 3.791852 2.941235 4.021228 18 H 4.073457 4.933806 4.324555 4.021224 5.101177 19 H 3.435537 4.641993 3.339133 2.701105 3.723456 16 17 18 19 16 H 0.000000 17 C 2.701125 0.000000 18 H 3.723471 1.080042 0.000000 19 H 2.083150 1.081197 1.799353 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4557905 0.5834141 0.5620488 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0572074484 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000377 0.000000 -0.000481 Rot= 1.000000 0.000000 0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128742128390E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-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= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.47D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.50D-09 Max=5.89D-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 0.000137851 0.000004213 -0.000171937 2 6 0.000137526 -0.000003950 -0.000171358 3 6 0.000068956 0.000005983 -0.000073481 4 6 -0.000007047 -0.000003705 0.000013071 5 6 -0.000006948 0.000003753 0.000012915 6 6 0.000069341 -0.000005920 -0.000073869 7 1 0.000005993 0.000000632 -0.000006828 8 1 -0.000007671 0.000000864 0.000005420 9 1 -0.000007663 -0.000000862 0.000005407 10 1 0.000006047 -0.000000629 -0.000006877 11 16 -0.000374006 0.000008794 0.000646126 12 8 -0.000562793 -0.000005230 0.000340296 13 8 0.000051568 -0.000004057 0.000078872 14 6 0.000203613 0.000005626 -0.000250806 15 1 0.000017083 0.000000389 -0.000021880 16 1 0.000022860 0.000000022 -0.000025293 17 6 0.000205022 -0.000005528 -0.000252282 18 1 0.000017257 -0.000000386 -0.000022067 19 1 0.000023009 -0.000000007 -0.000025428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646126 RMS 0.000152814 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 = 0.008869785 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.97044 # 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 0.896368 0.744292 -0.956134 2 6 0 0.896089 -0.743779 -0.956193 3 6 0 1.942609 -1.416398 -0.167076 4 6 0 2.868172 -0.729330 0.529251 5 6 0 2.868335 0.728981 0.529454 6 6 0 1.942971 1.416455 -0.166738 7 1 0 1.931194 -2.506532 -0.177178 8 1 0 3.640873 -1.229347 1.111700 9 1 0 3.641118 1.228660 1.112084 10 1 0 1.931817 2.506591 -0.176554 11 16 0 -2.074469 0.001334 0.806593 12 8 0 -1.847975 -0.002308 2.192978 13 8 0 -3.156169 -0.001296 -0.091827 14 6 0 -0.008683 -1.470111 -1.633814 15 1 0 -0.017214 -2.550065 -1.643512 16 1 0 -0.797868 -1.040713 -2.235305 17 6 0 -0.007965 1.471015 -1.633927 18 1 0 -0.016085 2.550967 -1.643552 19 1 0 -0.797136 1.041937 -2.235659 --------------------------------------------------------------------- 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 2.875055 2.468980 1.346700 0.000000 5 C 2.468979 2.875052 2.438191 1.458311 0.000000 6 C 1.473202 2.527016 2.832853 2.438194 1.346701 7 H 3.499356 2.187602 1.090240 2.129652 3.441817 8 H 3.962764 3.470705 2.134094 1.089188 2.184233 9 H 3.470705 3.962760 3.393747 2.184231 1.089188 10 H 2.187601 3.499353 3.923015 3.441817 2.129650 11 S 3.533421 3.533670 4.369773 5.004047 5.003758 12 O 4.243317 4.242280 4.683806 5.053573 5.054274 13 O 4.210223 4.209418 5.292042 6.099873 6.100323 14 C 2.486353 1.343631 2.441669 3.674766 4.218172 15 H 3.487106 2.137569 2.702956 4.044927 4.878557 16 H 2.773618 2.143313 3.453828 4.602128 4.921052 17 C 1.343632 2.486352 3.780680 4.218177 3.674769 18 H 2.137566 3.487101 4.664381 4.878561 4.044931 19 H 2.143299 2.773595 4.222399 4.921036 4.602116 6 7 8 9 10 6 C 0.000000 7 H 3.923018 0.000000 8 H 3.393751 2.493073 0.000000 9 H 2.134095 4.305543 2.458007 0.000000 10 H 1.090237 5.013123 4.305543 2.493072 0.000000 11 S 4.369184 4.827269 5.854298 5.853853 4.826305 12 O 4.685341 5.115750 5.727324 5.728330 5.118212 13 O 5.293095 5.671397 7.011160 7.011798 5.673119 14 C 3.780678 2.638006 4.573300 5.305128 4.658681 15 H 4.664382 2.438918 4.766245 5.937632 5.614308 16 H 4.222421 3.719178 5.562414 6.004970 4.926764 17 C 2.441673 4.658683 5.305133 4.573305 2.638012 18 H 2.702961 5.614306 5.937636 4.766253 2.438929 19 H 3.453821 4.926739 6.004954 5.562405 3.719181 11 12 13 14 15 11 S 0.000000 12 O 1.404769 0.000000 13 O 1.406144 2.632813 0.000000 14 C 3.519688 4.492413 3.800237 0.000000 15 H 4.092059 4.955947 4.330934 1.080031 0.000000 16 H 3.459583 4.668051 3.352084 1.081197 1.799384 17 C 3.519451 4.494610 3.802230 2.941126 4.021102 18 H 4.091551 4.959234 4.333823 4.021097 5.101032 19 H 3.459730 4.669853 3.354010 2.700789 3.723090 16 17 18 19 16 H 0.000000 17 C 2.700811 0.000000 18 H 3.723106 1.080026 0.000000 19 H 2.082651 1.081194 1.799389 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4488792 0.5814873 0.5592252 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7964627153 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000376 0.000000 -0.000478 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129400637831E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-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= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.47D-08 Max=2.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.37D-09 Max=6.16D-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 0.000130681 0.000004076 -0.000162224 2 6 0.000130339 -0.000003806 -0.000161604 3 6 0.000066185 0.000005757 -0.000070541 4 6 -0.000005223 -0.000003566 0.000009682 5 6 -0.000005121 0.000003621 0.000009513 6 6 0.000066592 -0.000005695 -0.000070957 7 1 0.000005743 0.000000609 -0.000006538 8 1 -0.000007122 0.000000831 0.000004760 9 1 -0.000007114 -0.000000828 0.000004745 10 1 0.000005801 -0.000000606 -0.000006590 11 16 -0.000356935 0.000009300 0.000617677 12 8 -0.000543734 -0.000005528 0.000319056 13 8 0.000058233 -0.000004263 0.000073545 14 6 0.000192202 0.000005354 -0.000235173 15 1 0.000016108 0.000000370 -0.000020495 16 1 0.000021608 -0.000000008 -0.000023643 17 6 0.000193697 -0.000005271 -0.000236732 18 1 0.000016294 -0.000000369 -0.000020694 19 1 0.000021767 0.000000022 -0.000023787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617677 RMS 0.000145734 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 = 0.009557150 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.21476 # 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 0.901739 0.744282 -0.962730 2 6 0 0.901441 -0.743762 -0.962765 3 6 0 1.945238 -1.416387 -0.170046 4 6 0 2.868196 -0.729329 0.529742 5 6 0 2.868364 0.728982 0.529939 6 6 0 1.945616 1.416447 -0.169727 7 1 0 1.934010 -2.506518 -0.180403 8 1 0 3.638808 -1.229341 1.114946 9 1 0 3.639059 1.228653 1.115325 10 1 0 1.934661 2.506580 -0.179809 11 16 0 -2.079748 0.001487 0.815827 12 8 0 -1.864521 -0.002491 2.204062 13 8 0 -3.154986 -0.001436 -0.090351 14 6 0 -0.000984 -1.470054 -1.643531 15 1 0 -0.009479 -2.549990 -1.653454 16 1 0 -0.788380 -1.040468 -2.247223 17 6 0 -0.000205 1.470966 -1.643716 18 1 0 -0.008261 2.550900 -1.653600 19 1 0 -0.787579 1.041700 -2.247660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488044 0.000000 3 C 2.526999 1.473207 0.000000 4 C 2.875057 2.468990 1.346701 0.000000 5 C 2.468989 2.875053 2.438185 1.458310 0.000000 6 C 1.473207 2.526998 2.832834 2.438189 1.346702 7 H 3.499331 2.187601 1.090238 2.129651 3.441811 8 H 3.962760 3.470713 2.134097 1.089182 2.184226 9 H 3.470713 3.962756 3.393736 2.184223 1.089183 10 H 2.187599 3.499327 3.922994 3.441810 2.129648 11 S 3.550250 3.550532 4.379820 5.009799 5.009471 12 O 4.270648 4.269522 4.706353 5.072499 5.073258 13 O 4.215941 4.215063 5.293461 6.098612 6.099100 14 C 2.486299 1.343619 2.441683 3.674776 4.218162 15 H 3.487068 2.137589 2.703049 4.045017 4.878611 16 H 2.773402 2.143213 3.453787 4.602053 4.920910 17 C 1.343620 2.486298 3.780642 4.218168 3.674780 18 H 2.137585 3.487063 4.664381 4.878615 4.045022 19 H 2.143199 2.773377 4.222198 4.920894 4.602040 6 7 8 9 10 6 C 0.000000 7 H 3.922997 0.000000 8 H 3.393741 2.493080 0.000000 9 H 2.134098 4.305533 2.457994 0.000000 10 H 1.090235 5.013098 4.305533 2.493079 0.000000 11 S 4.379154 4.836612 5.857157 5.856654 4.835521 12 O 4.708015 5.136600 5.742644 5.743732 5.139267 13 O 5.294605 5.672867 7.008290 7.008982 5.674738 14 C 3.780640 2.638029 4.573316 5.305113 4.658629 15 H 4.664383 2.439039 4.766356 5.937686 5.614287 16 H 4.222222 3.719200 5.562360 6.004820 4.926531 17 C 2.441687 4.658631 5.305119 4.573321 2.638035 18 H 2.703053 5.614285 5.937691 4.766364 2.439051 19 H 3.453780 4.926504 6.004802 5.562351 3.719204 11 12 13 14 15 11 S 0.000000 12 O 1.404825 0.000000 13 O 1.406167 2.632420 0.000000 14 C 3.540500 4.520010 3.810110 0.000000 15 H 4.110158 4.981100 4.339659 1.080015 0.000000 16 H 3.483616 4.695680 3.366379 1.081195 1.799419 17 C 3.540229 4.522404 3.812289 2.941020 4.020979 18 H 4.109579 4.984683 4.342816 4.020973 5.100891 19 H 3.483776 4.697655 3.368490 2.700484 3.722736 16 17 18 19 16 H 0.000000 17 C 2.700507 0.000000 18 H 3.722754 1.080010 0.000000 19 H 2.082168 1.081192 1.799424 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4421647 0.5795404 0.5564193 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5386632170 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000376 0.000000 -0.000475 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130026323714E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-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= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.46D-08 Max=2.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.24D-09 Max=5.47D-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 0.000123487 0.000003929 -0.000152545 2 6 0.000123127 -0.000003650 -0.000151885 3 6 0.000063414 0.000005515 -0.000067579 4 6 -0.000003352 -0.000003414 0.000006414 5 6 -0.000003243 0.000003476 0.000006228 6 6 0.000063846 -0.000005453 -0.000068024 7 1 0.000005494 0.000000584 -0.000006247 8 1 -0.000006562 0.000000795 0.000004120 9 1 -0.000006553 -0.000000791 0.000004105 10 1 0.000005555 -0.000000581 -0.000006303 11 16 -0.000340029 0.000009829 0.000589228 12 8 -0.000524458 -0.000005843 0.000297694 13 8 0.000064890 -0.000004476 0.000068413 14 6 0.000180742 0.000005069 -0.000219665 15 1 0.000015132 0.000000351 -0.000019125 16 1 0.000020337 -0.000000035 -0.000022012 17 6 0.000182336 -0.000005001 -0.000221318 18 1 0.000015329 -0.000000351 -0.000019335 19 1 0.000020507 0.000000047 -0.000022164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589228 RMS 0.000138682 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 = 0.010355279 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.45907 # 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 0.907086 0.744271 -0.969261 2 6 0 0.906765 -0.743745 -0.969271 3 6 0 1.947893 -1.416375 -0.173046 4 6 0 2.868295 -0.729327 0.530113 5 6 0 2.868471 0.728982 0.530302 6 6 0 1.948291 1.416440 -0.172748 7 1 0 1.936849 -2.506504 -0.183652 8 1 0 3.636860 -1.229335 1.117996 9 1 0 3.637119 1.228647 1.118369 10 1 0 1.937532 2.506570 -0.183090 11 16 0 -2.085019 0.001658 0.825087 12 8 0 -1.881329 -0.002695 2.215117 13 8 0 -3.153560 -0.001590 -0.089015 14 6 0 0.006638 -1.469999 -1.653091 15 1 0 -0.001828 -2.549918 -1.663222 16 1 0 -0.779004 -1.040231 -2.258933 17 6 0 0.007484 1.470918 -1.653356 18 1 0 -0.000509 2.550835 -1.663488 19 1 0 -0.778126 1.041471 -2.259463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488017 0.000000 3 C 2.526981 1.473212 0.000000 4 C 2.875058 2.469000 1.346702 0.000000 5 C 2.468999 2.875054 2.438179 1.458309 0.000000 6 C 1.473211 2.526979 2.832815 2.438183 1.346703 7 H 3.499305 2.187599 1.090236 2.129650 3.441804 8 H 3.962756 3.470720 2.134100 1.089177 2.184218 9 H 3.470720 3.962752 3.393726 2.184215 1.089177 10 H 2.187597 3.499302 3.922972 3.441804 2.129647 11 S 3.567051 3.567369 4.389928 5.015643 5.015273 12 O 4.298078 4.296853 4.729139 5.091774 5.092597 13 O 4.221373 4.220413 5.294668 6.097185 6.097717 14 C 2.486246 1.343608 2.441696 3.674786 4.218152 15 H 3.487032 2.137608 2.703138 4.045105 4.878662 16 H 2.773194 2.143117 3.453749 4.601981 4.920775 17 C 1.343609 2.486245 3.780605 4.218159 3.674790 18 H 2.137605 3.487026 4.664381 4.878667 4.045110 19 H 2.143102 2.773167 4.222005 4.920757 4.601967 6 7 8 9 10 6 C 0.000000 7 H 3.922976 0.000000 8 H 3.393731 2.493087 0.000000 9 H 2.134101 4.305522 2.457981 0.000000 10 H 1.090233 5.013074 4.305523 2.493086 0.000000 11 S 4.389176 4.846015 5.860123 5.859554 4.844783 12 O 4.730943 5.157677 5.758361 5.759542 5.160572 13 O 5.295914 5.674136 7.005287 7.006039 5.676173 14 C 3.780603 2.638051 4.573331 5.305098 4.658579 15 H 4.664383 2.439156 4.766462 5.937738 5.614266 16 H 4.222030 3.719222 5.562308 6.004675 4.926306 17 C 2.441701 4.658581 5.305105 4.573337 2.638057 18 H 2.703143 5.614264 5.937743 4.766471 2.439169 19 H 3.453741 4.926278 6.004656 5.562299 3.719225 11 12 13 14 15 11 S 0.000000 12 O 1.404882 0.000000 13 O 1.406191 2.632033 0.000000 14 C 3.561204 4.547575 3.819609 0.000000 15 H 4.128185 5.006234 4.348048 1.080000 0.000000 16 H 3.507476 4.723212 3.380213 1.081193 1.799453 17 C 3.560895 4.550191 3.821995 2.940917 4.020859 18 H 4.127529 5.010148 4.351503 4.020854 5.100754 19 H 3.507653 4.725379 3.382531 2.700189 3.722395 16 17 18 19 16 H 0.000000 17 C 2.700214 0.000000 18 H 3.722414 1.079994 0.000000 19 H 2.081703 1.081190 1.799459 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4356519 0.5775733 0.5536320 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2839351629 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000375 0.000000 -0.000472 Rot= 1.000000 0.000001 0.000053 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130619361759E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.54D-03 Max=1.36D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.54D-06 Max=5.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.29D-07 Max=5.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=2.45D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.09D-09 Max=5.39D-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 0.000116298 0.000003772 -0.000142923 2 6 0.000115919 -0.000003482 -0.000142217 3 6 0.000060649 0.000005257 -0.000064607 4 6 -0.000001426 -0.000003251 0.000003265 5 6 -0.000001312 0.000003321 0.000003066 6 6 0.000061108 -0.000005194 -0.000065082 7 1 0.000005245 0.000000557 -0.000005954 8 1 -0.000005990 0.000000756 0.000003507 9 1 -0.000005981 -0.000000751 0.000003489 10 1 0.000005311 -0.000000555 -0.000006014 11 16 -0.000323378 0.000010382 0.000560858 12 8 -0.000505016 -0.000006176 0.000276232 13 8 0.000071507 -0.000004700 0.000063532 14 6 0.000169276 0.000004771 -0.000204330 15 1 0.000014159 0.000000330 -0.000017775 16 1 0.000019052 -0.000000057 -0.000020405 17 6 0.000170975 -0.000004718 -0.000206079 18 1 0.000014370 -0.000000332 -0.000017999 19 1 0.000019234 0.000000069 -0.000020565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560858 RMS 0.000131680 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 = 0.011288287 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.70338 # 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 0.912403 0.744261 -0.975722 2 6 0 0.912058 -0.743728 -0.975702 3 6 0 1.950578 -1.416364 -0.176076 4 6 0 2.868482 -0.729326 0.530353 5 6 0 2.868665 0.728982 0.530534 6 6 0 1.950997 1.416432 -0.175801 7 1 0 1.939716 -2.506490 -0.186923 8 1 0 3.635047 -1.229329 1.120834 9 1 0 3.635314 1.228640 1.121199 10 1 0 1.940434 2.506560 -0.186399 11 16 0 -2.090281 0.001850 0.834371 12 8 0 -1.898415 -0.002924 2.226139 13 8 0 -3.151870 -0.001763 -0.087832 14 6 0 0.014170 -1.469944 -1.662480 15 1 0 0.005728 -2.549848 -1.672803 16 1 0 -0.769758 -1.040003 -2.270413 17 6 0 0.015091 1.470873 -1.662835 18 1 0 0.007160 2.550773 -1.673205 19 1 0 -0.768792 1.041251 -2.271048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487990 0.000000 3 C 2.526963 1.473216 0.000000 4 C 2.875059 2.469009 1.346704 0.000000 5 C 2.469008 2.875054 2.438174 1.458308 0.000000 6 C 1.473215 2.526961 2.832796 2.438178 1.346704 7 H 3.499280 2.187597 1.090234 2.129649 3.441798 8 H 3.962751 3.470727 2.134103 1.089171 2.184211 9 H 3.470727 3.962746 3.393716 2.184208 1.089172 10 H 2.187596 3.499276 3.922951 3.441797 2.129646 11 S 3.583814 3.584172 4.400099 5.021591 5.021173 12 O 4.325609 4.324272 4.752177 5.111424 5.112320 13 O 4.226490 4.225439 5.295645 6.095584 6.096163 14 C 2.486195 1.343598 2.441709 3.674796 4.218142 15 H 3.486995 2.137627 2.703224 4.045189 4.878712 16 H 2.772993 2.143026 3.453712 4.601913 4.920644 17 C 1.343599 2.486194 3.780569 4.218150 3.674800 18 H 2.137623 3.486989 4.664381 4.878717 4.045195 19 H 2.143010 2.772964 4.221819 4.920625 4.601898 6 7 8 9 10 6 C 0.000000 7 H 3.922954 0.000000 8 H 3.393721 2.493095 0.000000 9 H 2.134104 4.305512 2.457969 0.000000 10 H 1.090230 5.013050 4.305513 2.493093 0.000000 11 S 4.399252 4.855480 5.863211 5.862570 4.854091 12 O 4.754141 5.178992 5.774511 5.775794 5.182143 13 O 5.297005 5.675185 7.002146 7.002965 5.677407 14 C 3.780566 2.638071 4.573345 5.305083 4.658529 15 H 4.664383 2.439268 4.766565 5.937787 5.614245 16 H 4.221846 3.719243 5.562259 6.004535 4.926090 17 C 2.441714 4.658531 5.305091 4.573351 2.638078 18 H 2.703229 5.614242 5.937794 4.766575 2.439282 19 H 3.453704 4.926059 6.004515 5.562249 3.719247 11 12 13 14 15 11 S 0.000000 12 O 1.404939 0.000000 13 O 1.406216 2.631656 0.000000 14 C 3.581782 4.575094 3.828692 0.000000 15 H 4.146124 5.031335 4.356065 1.079986 0.000000 16 H 3.531136 4.750619 3.393532 1.081193 1.799486 17 C 3.581433 4.577958 3.831310 2.940817 4.020744 18 H 4.145384 5.035619 4.359853 4.020738 5.100621 19 H 3.531333 4.753003 3.396082 2.699906 3.722066 16 17 18 19 16 H 0.000000 17 C 2.699933 0.000000 18 H 3.722087 1.079979 0.000000 19 H 2.081254 1.081189 1.799493 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4293467 0.5755860 0.5508641 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0324192622 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000374 0.000000 -0.000468 Rot= 1.000000 0.000001 0.000051 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131180039190E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-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=5.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.44D-08 Max=2.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.91D-09 Max=6.13D-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 0.000109152 0.000003600 -0.000133397 2 6 0.000108751 -0.000003296 -0.000132640 3 6 0.000057897 0.000004978 -0.000061627 4 6 0.000000551 -0.000003065 0.000000252 5 6 0.000000670 0.000003144 0.000000035 6 6 0.000058389 -0.000004916 -0.000062138 7 1 0.000004999 0.000000530 -0.000005662 8 1 -0.000005406 0.000000714 0.000002916 9 1 -0.000005397 -0.000000708 0.000002898 10 1 0.000005070 -0.000000528 -0.000005727 11 16 -0.000307067 0.000010962 0.000532650 12 8 -0.000485475 -0.000006530 0.000254689 13 8 0.000078054 -0.000004932 0.000058973 14 6 0.000157839 0.000004455 -0.000189204 15 1 0.000013188 0.000000309 -0.000016443 16 1 0.000017762 -0.000000074 -0.000018831 17 6 0.000159655 -0.000004417 -0.000191062 18 1 0.000013414 -0.000000312 -0.000016680 19 1 0.000017955 0.000000084 -0.000019000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532650 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 = 0.012385102 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.94769 # 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 0.917686 0.744251 -0.982103 2 6 0 0.917312 -0.743711 -0.982050 3 6 0 1.953295 -1.416352 -0.179136 4 6 0 2.868767 -0.729324 0.530453 5 6 0 2.868959 0.728982 0.530625 6 6 0 1.953738 1.416425 -0.178889 7 1 0 1.942612 -2.506476 -0.190219 8 1 0 3.633388 -1.229322 1.123444 9 1 0 3.633664 1.228634 1.123800 10 1 0 1.943369 2.506550 -0.189738 11 16 0 -2.095533 0.002065 0.843679 12 8 0 -1.915798 -0.003180 2.237121 13 8 0 -3.149893 -0.001955 -0.086816 14 6 0 0.021600 -1.469892 -1.671680 15 1 0 0.013176 -2.549780 -1.682182 16 1 0 -0.760663 -1.039782 -2.281638 17 6 0 0.022606 1.470830 -1.672138 18 1 0 0.014735 2.550714 -1.682736 19 1 0 -0.759598 1.041040 -2.282391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487963 0.000000 3 C 2.526945 1.473220 0.000000 4 C 2.875060 2.469018 1.346705 0.000000 5 C 2.469017 2.875054 2.438168 1.458307 0.000000 6 C 1.473219 2.526942 2.832778 2.438173 1.346706 7 H 3.499254 2.187595 1.090232 2.129648 3.441791 8 H 3.962746 3.470733 2.134106 1.089165 2.184203 9 H 3.470733 3.962741 3.393705 2.184199 1.089166 10 H 2.187594 3.499250 3.922929 3.441790 2.129644 11 S 3.600529 3.600931 4.410336 5.027656 5.027185 12 O 4.353239 4.351777 4.775483 5.131478 5.132455 13 O 4.231260 4.230107 5.296374 6.093797 6.094431 14 C 2.486145 1.343588 2.441720 3.674805 4.218133 15 H 3.486960 2.137646 2.703307 4.045271 4.878759 16 H 2.772801 2.142939 3.453677 4.601848 4.920519 17 C 1.343589 2.486144 3.780533 4.218142 3.674810 18 H 2.137642 3.486953 4.664380 4.878766 4.045277 19 H 2.142921 2.772769 4.221639 4.920499 4.601832 6 7 8 9 10 6 C 0.000000 7 H 3.922933 0.000000 8 H 3.393711 2.493102 0.000000 9 H 2.134107 4.305502 2.457956 0.000000 10 H 1.090228 5.013026 4.305502 2.493100 0.000000 11 S 4.409383 4.865011 5.866440 5.865717 4.863448 12 O 4.777624 5.200557 5.791128 5.792528 5.203995 13 O 5.297861 5.675996 6.998862 6.999756 5.678425 14 C 3.780531 2.638090 4.573358 5.305069 4.658481 15 H 4.664382 2.439375 4.766663 5.937834 5.614224 16 H 4.221669 3.719263 5.562211 6.004401 4.925882 17 C 2.441726 4.658483 5.305077 4.573365 2.638097 18 H 2.703313 5.614221 5.937842 4.766674 2.439390 19 H 3.453668 4.925848 6.004380 5.562200 3.719267 11 12 13 14 15 11 S 0.000000 12 O 1.404996 0.000000 13 O 1.406241 2.631288 0.000000 14 C 3.602213 4.602551 3.837317 0.000000 15 H 4.163957 5.056387 4.363670 1.079972 0.000000 16 H 3.554565 4.777873 3.406281 1.081193 1.799519 17 C 3.601821 4.605694 3.840194 2.940722 4.020633 18 H 4.163125 5.061088 4.367831 4.020627 5.100494 19 H 3.554786 4.780500 3.409090 2.699632 3.721749 16 17 18 19 16 H 0.000000 17 C 2.699662 0.000000 18 H 3.721772 1.079965 0.000000 19 H 2.080823 1.081189 1.799526 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4232562 0.5735782 0.5481165 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7842767284 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000373 0.000000 -0.000463 Rot= 1.000000 0.000001 0.000049 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131708762516E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.56D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.76D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.49D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.27D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.43D-08 Max=2.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.20D-09 Max=5.50D-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 0.000102056 0.000003413 -0.000124001 2 6 0.000101629 -0.000003092 -0.000123188 3 6 0.000055196 0.000004682 -0.000058646 4 6 0.000002564 -0.000002883 -0.000002624 5 6 0.000002689 0.000002972 -0.000002859 6 6 0.000055726 -0.000004617 -0.000059197 7 1 0.000004757 0.000000497 -0.000005370 8 1 -0.000004811 0.000000671 0.000002353 9 1 -0.000004802 -0.000000663 0.000002333 10 1 0.000004831 -0.000000496 -0.000005439 11 16 -0.000291176 0.000011569 0.000504646 12 8 -0.000465893 -0.000006906 0.000233140 13 8 0.000084482 -0.000005175 0.000054799 14 6 0.000146485 0.000004137 -0.000174346 15 1 0.000012231 0.000000287 -0.000015140 16 1 0.000016467 -0.000000092 -0.000017285 17 6 0.000148424 -0.000004113 -0.000176318 18 1 0.000012472 -0.000000291 -0.000015395 19 1 0.000016673 0.000000101 -0.000017463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504646 RMS 0.000117936 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 = 0.013670833 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.19200 # 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 0.922928 0.744242 -0.988396 2 6 0 0.922523 -0.743694 -0.988305 3 6 0 1.956049 -1.416340 -0.182229 4 6 0 2.869165 -0.729322 0.530402 5 6 0 2.869366 0.728983 0.530563 6 6 0 1.956520 1.416419 -0.182012 7 1 0 1.945540 -2.506461 -0.193540 8 1 0 3.631903 -1.229315 1.125804 9 1 0 3.632190 1.228627 1.126150 10 1 0 1.946342 2.506540 -0.193107 11 16 0 -2.100775 0.002307 0.853009 12 8 0 -1.933497 -0.003470 2.248056 13 8 0 -3.147607 -0.002169 -0.085983 14 6 0 0.028911 -1.469841 -1.680672 15 1 0 0.020500 -2.549715 -1.691338 16 1 0 -0.751741 -1.039571 -2.292579 17 6 0 0.030014 1.470789 -1.681246 18 1 0 0.022204 2.550657 -1.692065 19 1 0 -0.750564 1.040837 -2.293464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487936 0.000000 3 C 2.526926 1.473223 0.000000 4 C 2.875061 2.469027 1.346706 0.000000 5 C 2.469026 2.875054 2.438161 1.458305 0.000000 6 C 1.473223 2.526924 2.832759 2.438167 1.346707 7 H 3.499229 2.187593 1.090230 2.129647 3.441784 8 H 3.962741 3.470739 2.134108 1.089159 2.184195 9 H 3.470739 3.962735 3.393694 2.184191 1.089160 10 H 2.187591 3.499224 3.922908 3.441783 2.129644 11 S 3.617184 3.617635 4.420644 5.033851 5.033322 12 O 4.380966 4.379363 4.799068 5.151967 5.153035 13 O 4.235651 4.234383 5.296833 6.091816 6.092510 14 C 2.486097 1.343579 2.441731 3.674814 4.218124 15 H 3.486926 2.137665 2.703386 4.045349 4.878805 16 H 2.772616 2.142856 3.453644 4.601786 4.920399 17 C 1.343580 2.486096 3.780499 4.218134 3.674819 18 H 2.137660 3.486918 4.664378 4.878812 4.045356 19 H 2.142836 2.772582 4.221467 4.920378 4.601768 6 7 8 9 10 6 C 0.000000 7 H 3.922912 0.000000 8 H 3.393700 2.493109 0.000000 9 H 2.134110 4.305492 2.457943 0.000000 10 H 1.090226 5.013002 4.305492 2.493107 0.000000 11 S 4.419572 4.874612 5.869830 5.869016 4.872854 12 O 4.801411 5.222383 5.808256 5.809786 5.226145 13 O 5.298464 5.676547 6.995433 6.996411 5.679209 14 C 3.780496 2.638107 4.573370 5.305054 4.658433 15 H 4.664381 2.439477 4.766758 5.937879 5.614203 16 H 4.221498 3.719282 5.562165 6.004272 4.925681 17 C 2.441737 4.658436 5.305064 4.573378 2.638115 18 H 2.703393 5.614200 5.937887 4.766770 2.439493 19 H 3.453634 4.925645 6.004249 5.562154 3.719286 11 12 13 14 15 11 S 0.000000 12 O 1.405052 0.000000 13 O 1.406266 2.630932 0.000000 14 C 3.622475 4.629924 3.845434 0.000000 15 H 4.181665 5.081368 4.370819 1.079959 0.000000 16 H 3.577726 4.804937 3.418398 1.081194 1.799550 17 C 3.622036 4.633382 3.848603 2.940631 4.020528 18 H 4.180733 5.086540 4.375400 4.020520 5.100372 19 H 3.577976 4.807839 3.421499 2.699371 3.721445 16 17 18 19 16 H 0.000000 17 C 2.699403 0.000000 18 H 3.721471 1.079951 0.000000 19 H 2.080408 1.081190 1.799558 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4173887 0.5715499 0.5453903 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5396872239 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000372 0.000000 -0.000459 Rot= 1.000000 0.000001 0.000047 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132206060358E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.47D-06 Max=4.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.26D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.42D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.55D-09 Max=5.71D-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 0.000095064 0.000003212 -0.000114760 2 6 0.000094613 -0.000002874 -0.000113889 3 6 0.000052536 0.000004364 -0.000055689 4 6 0.000004619 -0.000002680 -0.000005348 5 6 0.000004754 0.000002780 -0.000005606 6 6 0.000053103 -0.000004298 -0.000056280 7 1 0.000004519 0.000000465 -0.000005080 8 1 -0.000004208 0.000000623 0.000001821 9 1 -0.000004197 -0.000000614 0.000001798 10 1 0.000004600 -0.000000463 -0.000005155 11 16 -0.000275800 0.000012214 0.000476956 12 8 -0.000446336 -0.000007310 0.000211590 13 8 0.000090769 -0.000005431 0.000051079 14 6 0.000135249 0.000003803 -0.000159792 15 1 0.000011283 0.000000263 -0.000013865 16 1 0.000015172 -0.000000102 -0.000015782 17 6 0.000137326 -0.000003794 -0.000161893 18 1 0.000011541 -0.000000270 -0.000014134 19 1 0.000015395 0.000000111 -0.000015972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476956 RMS 0.000111249 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 = 0.015188227 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.43631 # 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 0.928124 0.744233 -0.994589 2 6 0 0.927682 -0.743676 -0.994455 3 6 0 1.958843 -1.416328 -0.185355 4 6 0 2.869690 -0.729320 0.530186 5 6 0 2.869902 0.728984 0.530335 6 6 0 1.959346 1.416412 -0.185174 7 1 0 1.948504 -2.506446 -0.196885 8 1 0 3.630617 -1.229308 1.127894 9 1 0 3.630916 1.228621 1.128229 10 1 0 1.949358 2.506531 -0.196510 11 16 0 -2.106005 0.002580 0.862359 12 8 0 -1.951534 -0.003797 2.258935 13 8 0 -3.144987 -0.002410 -0.085347 14 6 0 0.036088 -1.469793 -1.689434 15 1 0 0.027683 -2.549652 -1.700250 16 1 0 -0.743019 -1.039367 -2.303202 17 6 0 0.037301 1.470751 -1.690140 18 1 0 0.029553 2.550604 -1.701173 19 1 0 -0.741713 1.040643 -2.304240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487909 0.000000 3 C 2.526908 1.473227 0.000000 4 C 2.875061 2.469035 1.346707 0.000000 5 C 2.469034 2.875054 2.438155 1.458303 0.000000 6 C 1.473227 2.526905 2.832740 2.438161 1.346708 7 H 3.499203 2.187591 1.090229 2.129647 3.441777 8 H 3.962735 3.470745 2.134111 1.089153 2.184187 9 H 3.470745 3.962729 3.393683 2.184182 1.089154 10 H 2.187589 3.499198 3.922886 3.441777 2.129643 11 S 3.633764 3.634269 4.431026 5.040194 5.039599 12 O 4.408786 4.407023 4.822949 5.172925 5.174096 13 O 4.239626 4.238229 5.297004 6.089632 6.090394 14 C 2.486051 1.343570 2.441741 3.674822 4.218115 15 H 3.486893 2.137683 2.703462 4.045424 4.878849 16 H 2.772439 2.142777 3.453612 4.601727 4.920284 17 C 1.343572 2.486050 3.780466 4.218126 3.674828 18 H 2.137678 3.486885 4.664377 4.878857 4.045431 19 H 2.142755 2.772401 4.221301 4.920262 4.601708 6 7 8 9 10 6 C 0.000000 7 H 3.922891 0.000000 8 H 3.393690 2.493116 0.000000 9 H 2.134112 4.305481 2.457930 0.000000 10 H 1.090224 5.012977 4.305482 2.493114 0.000000 11 S 4.429822 4.884286 5.873406 5.872489 4.882309 12 O 4.825520 5.244482 5.825937 5.827615 5.248610 13 O 5.298796 5.676820 6.991856 6.992929 5.679744 14 C 3.780463 2.638122 4.573381 5.305040 4.658388 15 H 4.664380 2.439574 4.766848 5.937922 5.614183 16 H 4.221335 3.719299 5.562122 6.004148 4.925489 17 C 2.441748 4.658391 5.305050 4.573390 2.638131 18 H 2.703470 5.614179 5.937931 4.766861 2.439592 19 H 3.453602 4.925450 6.004124 5.562109 3.719304 11 12 13 14 15 11 S 0.000000 12 O 1.405108 0.000000 13 O 1.406291 2.630588 0.000000 14 C 3.642539 4.657188 3.852992 0.000000 15 H 4.199223 5.106253 4.377464 1.079946 0.000000 16 H 3.600578 4.831771 3.429812 1.081196 1.799581 17 C 3.642051 4.661003 3.856490 2.940544 4.020427 18 H 4.198181 5.111959 4.382519 4.020419 5.100256 19 H 3.600863 4.834985 3.433245 2.699120 3.721154 16 17 18 19 16 H 0.000000 17 C 2.699155 0.000000 18 H 3.721182 1.079937 0.000000 19 H 2.080011 1.081191 1.799589 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4117540 0.5695006 0.5426868 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.2988575859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000370 0.000000 -0.000453 Rot= 1.000000 0.000001 0.000044 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132672584331E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.58D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.44D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.41D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.70D-09 Max=5.74D-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 0.000088209 0.000002994 -0.000105710 2 6 0.000087730 -0.000002634 -0.000104774 3 6 0.000049932 0.000004024 -0.000052769 4 6 0.000006711 -0.000002456 -0.000007915 5 6 0.000006855 0.000002568 -0.000008195 6 6 0.000050542 -0.000003956 -0.000053405 7 1 0.000004286 0.000000430 -0.000004793 8 1 -0.000003598 0.000000572 0.000001322 9 1 -0.000003586 -0.000000562 0.000001297 10 1 0.000004373 -0.000000428 -0.000004873 11 16 -0.000261022 0.000012897 0.000449658 12 8 -0.000426868 -0.000007744 0.000190077 13 8 0.000096877 -0.000005700 0.000047878 14 6 0.000124172 0.000003458 -0.000145590 15 1 0.000010352 0.000000240 -0.000012621 16 1 0.000013883 -0.000000108 -0.000014321 17 6 0.000126400 -0.000003463 -0.000147831 18 1 0.000010628 -0.000000247 -0.000012908 19 1 0.000014124 0.000000117 -0.000014525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449658 RMS 0.000104725 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 13 Maximum DWI gradient std dev = 0.016981912 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.68062 # 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 0.933266 0.744225 -1.000671 2 6 0 0.932782 -0.743658 -1.000488 3 6 0 1.961684 -1.416315 -0.188514 4 6 0 2.870360 -0.729317 0.529793 5 6 0 2.870585 0.728984 0.529928 6 6 0 1.962223 1.416406 -0.188374 7 1 0 1.951508 -2.506431 -0.200256 8 1 0 3.629557 -1.229301 1.129690 9 1 0 3.629869 1.228615 1.130010 10 1 0 1.952422 2.506522 -0.199946 11 16 0 -2.111224 0.002889 0.871723 12 8 0 -1.969927 -0.004170 2.269745 13 8 0 -3.142008 -0.002681 -0.084926 14 6 0 0.043111 -1.469746 -1.697940 15 1 0 0.034706 -2.549591 -1.708891 16 1 0 -0.734526 -1.039171 -2.313471 17 6 0 0.044450 1.470716 -1.698797 18 1 0 0.036764 2.550553 -1.710039 19 1 0 -0.733074 1.040458 -2.314682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487883 0.000000 3 C 2.526890 1.473231 0.000000 4 C 2.875062 2.469044 1.346709 0.000000 5 C 2.469043 2.875053 2.438149 1.458301 0.000000 6 C 1.473230 2.526887 2.832721 2.438156 1.346710 7 H 3.499177 2.187588 1.090227 2.129647 3.441770 8 H 3.962730 3.470750 2.134113 1.089146 2.184178 9 H 3.470750 3.962722 3.393671 2.184173 1.089147 10 H 2.187586 3.499172 3.922864 3.441770 2.129642 11 S 3.650254 3.650819 4.441489 5.046704 5.046035 12 O 4.436693 4.434748 4.847139 5.194386 5.195675 13 O 4.243149 4.241605 5.296864 6.087236 6.088075 14 C 2.486006 1.343561 2.441750 3.674829 4.218107 15 H 3.486862 2.137701 2.703536 4.045496 4.878891 16 H 2.772269 2.142701 3.453582 4.601670 4.920175 17 C 1.343564 2.486005 3.780435 4.218119 3.674836 18 H 2.137695 3.486852 4.664375 4.878900 4.045504 19 H 2.142677 2.772228 4.221142 4.920150 4.601650 6 7 8 9 10 6 C 0.000000 7 H 3.922869 0.000000 8 H 3.393679 2.493124 0.000000 9 H 2.134114 4.305470 2.457916 0.000000 10 H 1.090221 5.012953 4.305471 2.493121 0.000000 11 S 4.440136 4.894039 5.877194 5.876161 4.891817 12 O 4.849968 5.266866 5.844219 5.846065 5.271410 13 O 5.298838 5.676793 6.988131 6.989312 5.680013 14 C 3.780431 2.638135 4.573391 5.305025 4.658343 15 H 4.664378 2.439666 4.766934 5.937963 5.614163 16 H 4.221179 3.719316 5.562079 6.004029 4.925304 17 C 2.441758 4.658347 5.305037 4.573401 2.638145 18 H 2.703543 5.614159 5.937972 4.766949 2.439686 19 H 3.453571 4.925261 6.004003 5.562066 3.719320 11 12 13 14 15 11 S 0.000000 12 O 1.405162 0.000000 13 O 1.406316 2.630257 0.000000 14 C 3.662373 4.684310 3.859932 0.000000 15 H 4.216603 5.131010 4.383552 1.079933 0.000000 16 H 3.623072 4.858324 3.440450 1.081199 1.799612 17 C 3.661832 4.688531 3.863805 2.940463 4.020331 18 H 4.215441 5.137325 4.389145 4.020323 5.100145 19 H 3.623400 4.861895 3.444258 2.698881 3.720876 16 17 18 19 16 H 0.000000 17 C 2.698919 0.000000 18 H 3.720906 1.079923 0.000000 19 H 2.079630 1.081194 1.799620 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4063638 0.5674301 0.5400072 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0620238705 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000369 0.000001 -0.000447 Rot= 1.000000 0.000001 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133109106596E-01 A.U. after 12 cycles NFock= 11 Conv=0.60D-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=6.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=2.54D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.76D-09 Max=5.81D-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 0.000081511 0.000002760 -0.000096880 2 6 0.000081001 -0.000002378 -0.000095873 3 6 0.000047402 0.000003665 -0.000049887 4 6 0.000008830 -0.000002222 -0.000010321 5 6 0.000008985 0.000002347 -0.000010626 6 6 0.000048060 -0.000003593 -0.000050574 7 1 0.000004063 0.000000392 -0.000004513 8 1 -0.000002982 0.000000519 0.000000856 9 1 -0.000002969 -0.000000507 0.000000829 10 1 0.000004156 -0.000000391 -0.000004599 11 16 -0.000246923 0.000013627 0.000422837 12 8 -0.000407553 -0.000008215 0.000168625 13 8 0.000102778 -0.000005985 0.000045260 14 6 0.000113303 0.000003104 -0.000131783 15 1 0.000009438 0.000000215 -0.000011412 16 1 0.000012606 -0.000000109 -0.000012910 17 6 0.000115697 -0.000003123 -0.000134181 18 1 0.000009735 -0.000000224 -0.000011720 19 1 0.000012864 0.000000117 -0.000013127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422837 RMS 0.000098394 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 = 0.019111099 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.92492 # 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 0.938346 0.744217 -1.006628 2 6 0 0.937814 -0.743640 -1.006388 3 6 0 1.964577 -1.416301 -0.191709 4 6 0 2.871195 -0.729313 0.529207 5 6 0 2.871435 0.728986 0.529324 6 6 0 1.965159 1.416400 -0.191616 7 1 0 1.954559 -2.506415 -0.203653 8 1 0 3.628754 -1.229293 1.131162 9 1 0 3.629082 1.228610 1.131465 10 1 0 1.955541 2.506513 -0.203418 11 16 0 -2.116431 0.003240 0.881096 12 8 0 -1.988700 -0.004594 2.280473 13 8 0 -3.138644 -0.002987 -0.084737 14 6 0 0.049957 -1.469702 -1.706160 15 1 0 0.041545 -2.549533 -1.717231 16 1 0 -0.726296 -1.038984 -2.323342 17 6 0 0.051442 1.470684 -1.707191 18 1 0 0.043821 2.550506 -1.718638 19 1 0 -0.724676 1.040281 -2.324752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487857 0.000000 3 C 2.526872 1.473234 0.000000 4 C 2.875062 2.469052 1.346710 0.000000 5 C 2.469051 2.875053 2.438142 1.458299 0.000000 6 C 1.473234 2.526868 2.832701 2.438150 1.346711 7 H 3.499152 2.187586 1.090225 2.129647 3.441763 8 H 3.962724 3.470754 2.134114 1.089140 2.184169 9 H 3.470755 3.962715 3.393659 2.184164 1.089141 10 H 2.187583 3.499146 3.922842 3.441763 2.129642 11 S 3.666635 3.667265 4.452037 5.053402 5.052649 12 O 4.464677 4.462524 4.871652 5.216390 5.217813 13 O 4.246179 4.244468 5.296392 6.084623 6.085548 14 C 2.485964 1.343554 2.441758 3.674836 4.218098 15 H 3.486832 2.137719 2.703606 4.045565 4.878931 16 H 2.772106 2.142629 3.453553 4.601616 4.920070 17 C 1.343556 2.485963 3.780404 4.218112 3.674844 18 H 2.137713 3.486821 4.664373 4.878941 4.045574 19 H 2.142603 2.772062 4.220989 4.920044 4.601594 6 7 8 9 10 6 C 0.000000 7 H 3.922848 0.000000 8 H 3.393668 2.493131 0.000000 9 H 2.134116 4.305459 2.457903 0.000000 10 H 1.090219 5.012928 4.305460 2.493128 0.000000 11 S 4.450518 4.903877 5.881226 5.880063 4.901377 12 O 4.874776 5.289544 5.863155 5.865193 5.294564 13 O 5.298573 5.676443 6.984261 6.985563 5.679999 14 C 3.780400 2.638145 4.573399 5.305011 4.658301 15 H 4.664377 2.439754 4.767016 5.938001 5.614143 16 H 4.221030 3.719331 5.562039 6.003915 4.925127 17 C 2.441767 4.658304 5.305024 4.573410 2.638156 18 H 2.703614 5.614139 5.938012 4.767032 2.439775 19 H 3.453541 4.925080 6.003887 5.562024 3.719336 11 12 13 14 15 11 S 0.000000 12 O 1.405216 0.000000 13 O 1.406340 2.629941 0.000000 14 C 3.681941 4.711252 3.866192 0.000000 15 H 4.233771 5.155603 4.389024 1.079921 0.000000 16 H 3.645151 4.884540 3.450226 1.081203 1.799642 17 C 3.681344 4.715939 3.870491 2.940386 4.020242 18 H 4.232479 5.162613 4.395230 4.020232 5.100040 19 H 3.645532 4.888519 3.454463 2.698652 3.720610 16 17 18 19 16 H 0.000000 17 C 2.698694 0.000000 18 H 3.720643 1.079910 0.000000 19 H 2.079266 1.081197 1.799651 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4012316 0.5653379 0.5373530 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8294569627 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000366 0.000001 -0.000439 Rot= 1.000000 0.000001 0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133516516025E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-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=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.24D-07 Max=6.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=2.64D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.79D-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 0.000075004 0.000002513 -0.000088301 2 6 0.000074461 -0.000002094 -0.000087215 3 6 0.000044959 0.000003283 -0.000047066 4 6 0.000010973 -0.000001972 -0.000012559 5 6 0.000011135 0.000002111 -0.000012894 6 6 0.000045670 -0.000003209 -0.000047807 7 1 0.000003845 0.000000351 -0.000004235 8 1 -0.000002364 0.000000462 0.000000425 9 1 -0.000002348 -0.000000449 0.000000397 10 1 0.000003947 -0.000000353 -0.000004329 11 16 -0.000233596 0.000014414 0.000396576 12 8 -0.000388444 -0.000008728 0.000147256 13 8 0.000108450 -0.000006289 0.000043285 14 6 0.000102678 0.000002740 -0.000118407 15 1 0.000008548 0.000000187 -0.000010240 16 1 0.000011342 -0.000000103 -0.000011551 17 6 0.000105253 -0.000002775 -0.000120979 18 1 0.000008865 -0.000000202 -0.000010571 19 1 0.000011624 0.000000115 -0.000011784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396576 RMS 0.000092285 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 = 0.021642599 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.16923 # 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 0.943356 0.744210 -1.012442 2 6 0 0.942768 -0.743621 -1.012137 3 6 0 1.967529 -1.416287 -0.194939 4 6 0 2.872217 -0.729309 0.528409 5 6 0 2.872474 0.728987 0.528507 6 6 0 1.968160 1.416395 -0.194902 7 1 0 1.957661 -2.506399 -0.207075 8 1 0 3.628242 -1.229285 1.132280 9 1 0 3.628589 1.228604 1.132565 10 1 0 1.958723 2.506504 -0.206928 11 16 0 -2.121626 0.003641 0.890471 12 8 0 -2.007873 -0.005081 2.291099 13 8 0 -3.134868 -0.003334 -0.084798 14 6 0 0.056602 -1.469659 -1.714059 15 1 0 0.048174 -2.549477 -1.725234 16 1 0 -0.718368 -1.038804 -2.332765 17 6 0 0.058255 1.470655 -1.715291 18 1 0 0.050702 2.550463 -1.726941 19 1 0 -0.716553 1.040113 -2.334405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526854 1.473237 0.000000 4 C 2.875063 2.469061 1.346711 0.000000 5 C 2.469060 2.875052 2.438135 1.458296 0.000000 6 C 1.473237 2.526850 2.832682 2.438144 1.346713 7 H 3.499127 2.187582 1.090223 2.129647 3.441756 8 H 3.962718 3.470759 2.134116 1.089133 2.184160 9 H 3.470759 3.962708 3.393647 2.184154 1.089134 10 H 2.187580 3.499120 3.922820 3.441755 2.129641 11 S 3.682883 3.683588 4.462678 5.060313 5.059464 12 O 4.492725 4.490333 4.896500 5.238975 5.240551 13 O 4.248676 4.246775 5.295567 6.081787 6.082812 14 C 2.485923 1.343546 2.441765 3.674843 4.218090 15 H 3.486803 2.137737 2.703673 4.045632 4.878970 16 H 2.771951 2.142560 3.453525 4.601565 4.919970 17 C 1.343549 2.485922 3.780375 4.218106 3.674851 18 H 2.137730 3.486791 4.664372 4.878981 4.045642 19 H 2.142531 2.771903 4.220843 4.919942 4.601541 6 7 8 9 10 6 C 0.000000 7 H 3.922826 0.000000 8 H 3.393657 2.493138 0.000000 9 H 2.134118 4.305448 2.457889 0.000000 10 H 1.090216 5.012903 4.305449 2.493135 0.000000 11 S 4.460969 4.913806 5.885538 5.884226 4.910993 12 O 4.899962 5.312526 5.882800 5.885057 5.318090 13 O 5.297985 5.675750 6.980250 6.981690 5.679689 14 C 3.780370 2.638154 4.573406 5.304996 4.658259 15 H 4.664376 2.439836 4.767094 5.938037 5.614125 16 H 4.220887 3.719344 5.562000 6.003806 4.924957 17 C 2.441775 4.658263 5.305012 4.573419 2.638166 18 H 2.703682 5.614119 5.938049 4.767112 2.439860 19 H 3.453512 4.924906 6.003775 5.561984 3.719350 11 12 13 14 15 11 S 0.000000 12 O 1.405268 0.000000 13 O 1.406363 2.629641 0.000000 14 C 3.701198 4.737968 3.871703 0.000000 15 H 4.250689 5.179982 4.393818 1.079909 0.000000 16 H 3.666752 4.910349 3.459050 1.081208 1.799671 17 C 3.700540 4.743189 3.876491 2.940315 4.020157 18 H 4.249253 5.187792 4.400723 4.020147 5.099941 19 H 3.667196 4.914798 3.463779 2.698435 3.720357 16 17 18 19 16 H 0.000000 17 C 2.698481 0.000000 18 H 3.720393 1.079897 0.000000 19 H 2.078918 1.081201 1.799680 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963732 0.5632237 0.5347260 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6014688491 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\Cheletropic\cheletropic exo TS pm6 IRC try 2.chk" B after Tr= 0.000364 0.000001 -0.000431 Rot= 1.000000 0.000001 0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133895812985E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.58D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.00D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.37D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.23D-07 Max=6.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.05D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=2.72D-08 Max=2.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.79D-09 Max=5.88D-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 0.000068723 0.000002239 -0.000079999 2 6 0.000068132 -0.000001803 -0.000078826 3 6 0.000042610 0.000002886 -0.000044309 4 6 0.000013127 -0.000001709 -0.000014635 5 6 0.000013308 0.000001862 -0.000014998 6 6 0.000043378 -0.000002804 -0.000045112 7 1 0.000003638 0.000000311 -0.000003966 8 1 -0.000001744 0.000000403 0.000000029 9 1 -0.000001729 -0.000000388 -0.000000001 10 1 0.000003747 -0.000000310 -0.000004067 11 16 -0.000221105 0.000015262 0.000370942 12 8 -0.000369602 -0.000009290 0.000126002 13 8 0.000113869 -0.000006614 0.000042008 14 6 0.000092332 0.000002373 -0.000105490 15 1 0.000007681 0.000000163 -0.000009110 16 1 0.000010102 -0.000000096 -0.000010245 17 6 0.000095108 -0.000002414 -0.000108261 18 1 0.000008026 -0.000000176 -0.000009467 19 1 0.000010400 0.000000104 -0.000010495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370942 RMS 0.000086427 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 = 0.024651921 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.41352 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001497 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 -14.41352 2 -0.01735 -14.16923 3 -0.01731 -13.92492 4 -0.01727 -13.68062 5 -0.01722 -13.43631 6 -0.01717 -13.19200 7 -0.01712 -12.94769 8 -0.01706 -12.70338 9 -0.01700 -12.45907 10 -0.01694 -12.21476 11 -0.01688 -11.97044 12 -0.01681 -11.72613 13 -0.01673 -11.48181 14 -0.01666 -11.23750 15 -0.01658 -10.99318 16 -0.01650 -10.74887 17 -0.01641 -10.50455 18 -0.01632 -10.26024 19 -0.01623 -10.01592 20 -0.01614 -9.77160 21 -0.01604 -9.52729 22 -0.01593 -9.28297 23 -0.01583 -9.03866 24 -0.01572 -8.79434 25 -0.01560 -8.55003 26 -0.01549 -8.30571 27 -0.01536 -8.06140 28 -0.01523 -7.81708 29 -0.01510 -7.57277 30 -0.01495 -7.32846 31 -0.01480 -7.08414 32 -0.01464 -6.83983 33 -0.01447 -6.59552 34 -0.01429 -6.35120 35 -0.01409 -6.10689 36 -0.01388 -5.86257 37 -0.01366 -5.61826 38 -0.01341 -5.37395 39 -0.01315 -5.12964 40 -0.01286 -4.88534 41 -0.01255 -4.64105 42 -0.01221 -4.39676 43 -0.01184 -4.15249 44 -0.01143 -3.90822 45 -0.01098 -3.66396 46 -0.01049 -3.41970 47 -0.00995 -3.17545 48 -0.00935 -2.93120 49 -0.00869 -2.68695 50 -0.00797 -2.44269 51 -0.00719 -2.19843 52 -0.00634 -1.95416 53 -0.00543 -1.70989 54 -0.00448 -1.46561 55 -0.00351 -1.22132 56 -0.00254 -0.97704 57 -0.00162 -0.73276 58 -0.00082 -0.48849 59 -0.00024 -0.24426 60 0.00000 0.00000 61 -0.00030 0.24427 62 -0.00137 0.48850 63 -0.00339 0.73277 64 -0.00647 0.97706 65 -0.01052 1.22135 66 -0.01535 1.46564 67 -0.02076 1.70992 68 -0.02654 1.95420 69 -0.03251 2.19848 70 -0.03853 2.44277 71 -0.04447 2.68705 72 -0.05023 2.93133 73 -0.05571 3.17561 74 -0.06082 3.41988 75 -0.06548 3.66413 76 -0.06964 3.90835 77 -0.07325 4.15249 78 -0.07630 4.39653 79 -0.07884 4.64041 80 -0.08093 4.88419 81 -0.08267 5.12804 82 -0.08414 5.37202 83 -0.08540 5.61608 84 -0.08647 5.86013 85 -0.08740 6.10413 86 -0.08822 6.34808 87 -0.08895 6.59207 88 -0.08963 6.83613 89 -0.09026 7.08028 90 -0.09087 7.32449 91 -0.09145 7.56876 92 -0.09202 7.81305 93 -0.09257 8.05735 94 -0.09310 8.30165 95 -0.09362 8.54596 96 -0.09413 8.79027 97 -0.09462 9.03459 98 -0.09510 9.27890 99 -0.09556 9.52322 100 -0.09601 9.76753 101 -0.09645 10.01184 102 -0.09687 10.25616 103 -0.09728 10.50047 104 -0.09768 10.74479 105 -0.09807 10.98910 106 -0.09845 11.23342 107 -0.09881 11.47773 108 -0.09916 11.72205 109 -0.09950 11.96636 110 -0.09983 12.21068 111 -0.10014 12.45499 112 -0.10045 12.69931 113 -0.10075 12.94362 114 -0.10103 13.18794 115 -0.10130 13.43225 116 -0.10157 13.67657 117 -0.10182 13.92088 118 -0.10207 14.16520 119 -0.10230 14.40951 120 -0.10252 14.65383 121 -0.10274 14.89814 122 -0.10295 15.14246 123 -0.10314 15.38677 124 -0.10333 15.63109 125 -0.10351 15.87540 126 -0.10369 16.11971 127 -0.10385 16.36403 128 -0.10400 16.60834 129 -0.10415 16.85266 130 -0.10429 17.09697 131 -0.10442 17.34129 132 -0.10455 17.58560 133 -0.10467 17.82992 134 -0.10478 18.07423 135 -0.10488 18.31855 136 -0.10498 18.56286 137 -0.10507 18.80718 138 -0.10515 19.05149 139 -0.10523 19.29581 140 -0.10529 19.54013 141 -0.10536 19.78444 142 -0.10541 20.02876 143 -0.10547 20.27308 144 -0.10551 20.51739 145 -0.10555 20.76171 -------------------------------------------------------------------------- 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 0.943356 0.744210 -1.012442 2 6 0 0.942768 -0.743621 -1.012137 3 6 0 1.967529 -1.416287 -0.194939 4 6 0 2.872217 -0.729309 0.528409 5 6 0 2.872474 0.728987 0.528507 6 6 0 1.968160 1.416395 -0.194902 7 1 0 1.957661 -2.506399 -0.207075 8 1 0 3.628242 -1.229285 1.132280 9 1 0 3.628589 1.228604 1.132565 10 1 0 1.958723 2.506504 -0.206928 11 16 0 -2.121626 0.003641 0.890471 12 8 0 -2.007873 -0.005081 2.291099 13 8 0 -3.134868 -0.003334 -0.084798 14 6 0 0.056602 -1.469659 -1.714059 15 1 0 0.048174 -2.549477 -1.725234 16 1 0 -0.718368 -1.038804 -2.332765 17 6 0 0.058255 1.470655 -1.715291 18 1 0 0.050702 2.550463 -1.726941 19 1 0 -0.716553 1.040113 -2.334405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526854 1.473237 0.000000 4 C 2.875063 2.469061 1.346711 0.000000 5 C 2.469060 2.875052 2.438135 1.458296 0.000000 6 C 1.473237 2.526850 2.832682 2.438144 1.346713 7 H 3.499127 2.187582 1.090223 2.129647 3.441756 8 H 3.962718 3.470759 2.134116 1.089133 2.184160 9 H 3.470759 3.962708 3.393647 2.184154 1.089134 10 H 2.187580 3.499120 3.922820 3.441755 2.129641 11 S 3.682883 3.683588 4.462678 5.060313 5.059464 12 O 4.492725 4.490333 4.896500 5.238975 5.240551 13 O 4.248676 4.246775 5.295567 6.081787 6.082812 14 C 2.485923 1.343546 2.441765 3.674843 4.218090 15 H 3.486803 2.137737 2.703673 4.045632 4.878970 16 H 2.771951 2.142560 3.453525 4.601565 4.919970 17 C 1.343549 2.485922 3.780375 4.218106 3.674851 18 H 2.137730 3.486791 4.664372 4.878981 4.045642 19 H 2.142531 2.771903 4.220843 4.919942 4.601541 6 7 8 9 10 6 C 0.000000 7 H 3.922826 0.000000 8 H 3.393657 2.493138 0.000000 9 H 2.134118 4.305448 2.457889 0.000000 10 H 1.090216 5.012903 4.305449 2.493135 0.000000 11 S 4.460969 4.913806 5.885538 5.884226 4.910993 12 O 4.899962 5.312526 5.882800 5.885057 5.318090 13 O 5.297985 5.675750 6.980250 6.981690 5.679689 14 C 3.780370 2.638154 4.573406 5.304996 4.658259 15 H 4.664376 2.439836 4.767094 5.938037 5.614125 16 H 4.220887 3.719344 5.562000 6.003806 4.924957 17 C 2.441775 4.658263 5.305012 4.573419 2.638166 18 H 2.703682 5.614119 5.938049 4.767112 2.439860 19 H 3.453512 4.924906 6.003775 5.561984 3.719350 11 12 13 14 15 11 S 0.000000 12 O 1.405268 0.000000 13 O 1.406363 2.629641 0.000000 14 C 3.701198 4.737968 3.871703 0.000000 15 H 4.250689 5.179982 4.393818 1.079909 0.000000 16 H 3.666752 4.910349 3.459050 1.081208 1.799671 17 C 3.700540 4.743189 3.876491 2.940315 4.020157 18 H 4.249253 5.187792 4.400723 4.020147 5.099941 19 H 3.667196 4.914798 3.463779 2.698435 3.720357 16 17 18 19 16 H 0.000000 17 C 2.698481 0.000000 18 H 3.720393 1.079897 0.000000 19 H 2.078918 1.081201 1.799680 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963732 0.5632237 0.5347260 ********************************************************************** 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 -- -0.03312 -0.01611 0.01398 0.03361 0.03433 Alpha virt. eigenvalues -- 0.08980 0.11231 0.13537 0.13852 0.14949 Alpha virt. eigenvalues -- 0.16351 0.18498 0.19250 0.19411 0.20736 Alpha virt. eigenvalues -- 0.21034 0.21336 0.21540 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 3.946243 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.946469 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.174224 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.133112 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.132950 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174433 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.847557 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851630 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851654 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847575 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.856726 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.567730 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.576386 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.368982 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841553 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.835996 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.369174 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841590 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.836016 Mulliken charges: 1 1 C 0.053757 2 C 0.053531 3 C -0.174224 4 C -0.133112 5 C -0.132950 6 C -0.174433 7 H 0.152443 8 H 0.148370 9 H 0.148346 10 H 0.152425 11 S 1.143274 12 O -0.567730 13 O -0.576386 14 C -0.368982 15 H 0.158447 16 H 0.164004 17 C -0.369174 18 H 0.158410 19 H 0.163984 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053757 2 C 0.053531 3 C -0.021780 4 C 0.015258 5 C 0.015396 6 C -0.022008 11 S 1.143274 12 O -0.567730 13 O -0.576386 14 C -0.046532 17 C -0.046780 APT charges: 1 1 C 0.053757 2 C 0.053531 3 C -0.174224 4 C -0.133112 5 C -0.132950 6 C -0.174433 7 H 0.152443 8 H 0.148370 9 H 0.148346 10 H 0.152425 11 S 1.143274 12 O -0.567730 13 O -0.576386 14 C -0.368982 15 H 0.158447 16 H 0.164004 17 C -0.369174 18 H 0.158410 19 H 0.163984 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.053757 2 C 0.053531 3 C -0.021780 4 C 0.015258 5 C 0.015396 6 C -0.022008 11 S 1.143274 12 O -0.567730 13 O -0.576386 14 C -0.046532 17 C -0.046780 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4962 Y= 0.0340 Z= -0.6504 Tot= 2.5798 N-N= 3.206014688491D+02 E-N=-5.697956793146D+02 KE=-3.403485522263D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.164 0.049 70.632 51.869 -0.072 77.915 This type of calculation cannot be archived. SATCHEL PAIGE'S GUIDE TO LONGEVITY 1. AVOID FRIED MEATS, WHICH ANGRY UP THE BLOOD. 2. IF YOUR STOMACH DISPUTES YOU, LIE DOWN AND PACIFY IT WITH COOL THOUGHTS. 3. KEEP THE JUICES FLOWING BY JANGLING AROUND GENTLY AS YOU MOVE. 4. GO VERY LIGHT ON THE VICES, SUCH AS CARRYING ON IN SOCIETY. THE SOCIAL RUMBLE AIN'T RESTFUL. 5. AVOID RUNNING AT ALL TIMES. 6. DON'T LOOK BACK. SOMETHING MAY BE GAINING ON YOU. Job cpu time: 0 days 1 hours 7 minutes 17.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 17:46:13 2017.