Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6608. 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 19-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experi ment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.65611 0.73004 -0.64512 C -0.65606 -0.72978 -0.64532 C -1.80166 -1.41356 -0.05897 C -2.85289 -0.72407 0.4463 C -2.85292 0.72391 0.44653 C -1.80173 1.41359 -0.05855 C 0.48508 1.41334 -0.99057 C 0.48519 -1.41306 -0.99092 H -1.78389 -2.50331 -0.05928 H -3.71965 -1.23199 0.86801 H -3.71969 1.23166 0.86843 H -1.78399 2.50333 -0.05853 H 1.17745 1.09255 -1.76317 H 1.17755 -1.09215 -1.76344 H 0.60161 -2.46542 -0.7584 H 0.60147 2.46567 -0.75792 S 1.81082 0.00005 0.37044 O 3.12573 0.00014 -0.18066 O 1.4221 -0.00058 1.74028 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656114 0.730035 -0.645118 2 6 0 -0.656064 -0.729784 -0.645316 3 6 0 -1.801660 -1.413559 -0.058971 4 6 0 -2.852894 -0.724074 0.446302 5 6 0 -2.852923 0.723906 0.446532 6 6 0 -1.801727 1.413587 -0.058550 7 6 0 0.485081 1.413343 -0.990572 8 6 0 0.485190 -1.413061 -0.990915 9 1 0 -1.783888 -2.503306 -0.059282 10 1 0 -3.719650 -1.231992 0.868010 11 1 0 -3.719686 1.231657 0.868426 12 1 0 -1.783992 2.503334 -0.058533 13 1 0 1.177447 1.092553 -1.763167 14 1 0 1.177548 -1.092151 -1.763439 15 1 0 0.601610 -2.465421 -0.758404 16 1 0 0.601469 2.465666 -0.757921 17 16 0 1.810824 0.000049 0.370436 18 8 0 3.125726 0.000141 -0.180660 19 8 0 1.422102 -0.000576 1.740283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459819 0.000000 3 C 2.500168 1.457305 0.000000 4 C 2.851574 2.453105 1.354911 0.000000 5 C 2.453102 2.851585 2.435045 1.447980 0.000000 6 C 1.457304 2.500175 2.827146 2.435040 1.354910 7 C 1.374254 2.452429 3.753457 4.216069 3.699035 8 C 2.452552 1.374324 2.469454 3.699068 4.216145 9 H 3.474129 2.181926 1.089892 2.136365 3.437089 10 H 3.940096 3.453683 2.137977 1.089534 2.180458 11 H 3.453681 3.940107 3.396477 2.180459 1.089534 12 H 2.181921 3.474131 3.916933 3.437088 2.136368 13 H 2.177935 2.816428 4.249701 4.942220 4.611134 14 H 2.816615 2.177990 3.447346 4.611171 4.942341 15 H 3.435934 2.146385 2.715019 4.051815 4.853604 16 H 2.146312 3.435836 4.616486 4.853578 4.051822 17 S 2.765866 2.765853 3.902912 4.720209 4.720201 18 O 3.879534 3.879514 5.127620 6.054871 6.054870 19 O 3.246985 3.246783 3.953034 4.524757 4.524876 6 7 8 9 10 6 C 0.000000 7 C 2.469444 0.000000 8 C 3.753563 2.826404 0.000000 9 H 3.916934 4.621219 2.684267 0.000000 10 H 3.396473 5.303950 4.600985 2.494651 0.000000 11 H 2.137978 4.600973 5.304023 4.307889 2.463649 12 H 1.089891 2.684301 4.621328 5.006640 4.307890 13 H 3.447355 1.085901 2.711770 4.960134 6.025625 14 H 4.249876 2.711888 1.085880 3.696703 5.561171 15 H 4.616549 3.887453 1.084009 2.486123 4.779106 16 H 2.715021 1.084000 3.887458 5.555961 5.915099 17 S 3.902902 2.367982 2.368008 4.401522 5.687851 18 O 5.127625 3.102596 3.102593 5.512376 7.033991 19 O 3.953319 3.214770 3.214399 4.447523 5.358625 11 12 13 14 15 11 H 0.000000 12 H 2.494660 0.000000 13 H 5.561164 3.696783 0.000000 14 H 6.025753 4.960336 2.184704 0.000000 15 H 5.915113 5.556028 3.741700 1.796572 0.000000 16 H 4.779138 2.486159 1.796583 3.741790 4.931087 17 S 5.687829 4.401494 2.479313 2.479387 2.969010 18 O 7.033980 5.512370 2.737423 2.737460 3.575464 19 O 5.358779 4.447959 3.678172 3.677963 3.604456 16 17 18 19 16 H 0.000000 17 S 2.969006 0.000000 18 O 3.575460 1.425719 0.000000 19 O 3.605109 1.423933 2.567559 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0053326 0.7010950 0.6546113 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7106063371 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400174578488E-02 A.U. after 20 cycles NFock= 19 Conv=0.66D-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=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=9.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=6.80D-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=8.99D-06 Max=8.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=2.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.04D-08 Max=8.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.33D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17910 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52193 -0.51226 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01559 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28953 0.29294 Alpha virt. eigenvalues -- 0.30122 0.30211 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 3.948744 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172187 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125501 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125532 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172149 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412593 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412689 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844511 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849774 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849772 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844518 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824291 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824295 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834112 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834123 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659548 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.672890 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.643916 Mulliken charges: 1 1 C 0.051145 2 C 0.051256 3 C -0.172187 4 C -0.125501 5 C -0.125532 6 C -0.172149 7 C -0.412593 8 C -0.412689 9 H 0.155489 10 H 0.150226 11 H 0.150228 12 H 0.155482 13 H 0.175709 14 H 0.175705 15 H 0.165888 16 H 0.165877 17 S 1.340452 18 O -0.672890 19 O -0.643916 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051145 2 C 0.051256 3 C -0.016698 4 C 0.024725 5 C 0.024696 6 C -0.016667 7 C -0.071007 8 C -0.071096 17 S 1.340452 18 O -0.672890 19 O -0.643916 APT charges: 1 1 C 0.051145 2 C 0.051256 3 C -0.172187 4 C -0.125501 5 C -0.125532 6 C -0.172149 7 C -0.412593 8 C -0.412689 9 H 0.155489 10 H 0.150226 11 H 0.150228 12 H 0.155482 13 H 0.175709 14 H 0.175705 15 H 0.165888 16 H 0.165877 17 S 1.340452 18 O -0.672890 19 O -0.643916 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.051145 2 C 0.051256 3 C -0.016698 4 C 0.024725 5 C 0.024696 6 C -0.016667 7 C -0.071007 8 C -0.071096 17 S 1.340452 18 O -0.672890 19 O -0.643916 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2226 Y= 0.0016 Z= -1.9526 Tot= 3.7680 N-N= 3.377106063371D+02 E-N=-6.035200623791D+02 KE=-3.434123878400D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.070 0.005 83.337 -27.274 -0.003 56.608 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020957 -0.000014878 0.000005757 2 6 0.000023914 -0.000038355 -0.000006357 3 6 0.000000492 -0.000001914 -0.000000184 4 6 -0.000001429 -0.000001270 0.000002777 5 6 -0.000001438 0.000001212 0.000002434 6 6 -0.000000620 0.000003413 -0.000000030 7 6 0.000031798 0.000023693 -0.000012568 8 6 -0.000023446 0.000020781 0.000013540 9 1 -0.000000086 0.000000030 0.000000055 10 1 -0.000000276 -0.000000504 -0.000000427 11 1 -0.000000343 0.000000433 -0.000000992 12 1 -0.000000575 0.000000090 -0.000000028 13 1 -0.000001638 0.000000044 0.000002975 14 1 0.000000216 0.000004647 0.000000292 15 1 -0.000003153 0.000002913 -0.000002121 16 1 0.000003225 0.000004807 0.000000532 17 16 -0.000003138 -0.000013564 -0.000005120 18 8 -0.000000361 0.000002666 0.000000664 19 8 -0.000002186 0.000005755 -0.000001199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038355 RMS 0.000010318 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 -0.701800 0.727238 -0.663337 2 6 0 -0.701751 -0.726983 -0.663534 3 6 0 -1.843995 -1.412878 -0.080448 4 6 0 -2.896837 -0.722886 0.425891 5 6 0 -2.896866 0.722722 0.426120 6 6 0 -1.844062 1.412910 -0.080028 7 6 0 0.453852 1.404653 -0.998062 8 6 0 0.453961 -1.404370 -0.998407 9 1 0 -1.826499 -2.502493 -0.080609 10 1 0 -3.762746 -1.232397 0.847343 11 1 0 -3.762782 1.232066 0.847758 12 1 0 -1.826605 2.502525 -0.079861 13 1 0 1.125652 1.095525 -1.794264 14 1 0 1.125748 -1.095120 -1.794543 15 1 0 0.572271 -2.455086 -0.758611 16 1 0 0.572130 2.455332 -0.758128 17 16 0 1.759031 0.000048 0.341419 18 8 0 3.080176 0.000145 -0.199074 19 8 0 1.379606 -0.000568 1.716097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454221 0.000000 3 C 2.494888 1.454359 0.000000 4 C 2.847361 2.450564 1.356814 0.000000 5 C 2.450561 2.847370 2.434324 1.445608 0.000000 6 C 1.454358 2.494894 2.825788 2.434320 1.356813 7 C 1.380748 2.447692 3.749746 4.216774 3.704138 8 C 2.447817 1.380819 2.474534 3.704172 4.216851 9 H 3.469248 2.181122 1.089755 2.137561 3.435763 10 H 3.935951 3.450780 2.138919 1.089505 2.179373 11 H 3.450778 3.935961 3.396916 2.179374 1.089505 12 H 2.181117 3.469249 3.915442 3.435762 2.137563 13 H 2.180415 2.817709 4.248299 4.941267 4.609744 14 H 2.817898 2.180472 3.443612 4.609780 4.941388 15 H 3.429216 2.149073 2.717433 4.054414 4.851491 16 H 2.148998 3.429118 4.610852 4.851464 4.054420 17 S 2.755727 2.755712 3.893087 4.712417 4.712410 18 O 3.879117 3.879099 5.124272 6.052937 6.052935 19 O 3.244019 3.243820 3.951430 4.524858 4.524976 6 7 8 9 10 6 C 0.000000 7 C 2.474523 0.000000 8 C 3.749853 2.809023 0.000000 9 H 3.915442 4.616006 2.692345 0.000000 10 H 3.396913 5.304644 4.606189 2.494652 0.000000 11 H 2.138920 4.606175 5.304718 4.307898 2.464463 12 H 1.089755 2.692378 4.616116 5.005018 4.307899 13 H 3.443623 1.086652 2.708142 4.959591 6.024428 14 H 4.248476 2.708263 1.086631 3.692429 5.558397 15 H 4.610915 3.868972 1.084207 2.493197 4.781885 16 H 2.717434 1.084198 3.868979 5.549098 5.913378 17 S 3.893081 2.338935 2.338959 4.392817 5.680220 18 O 5.124276 3.083602 3.083602 5.509328 7.031339 19 O 3.951712 3.193482 3.193119 4.445997 5.358724 11 12 13 14 15 11 H 0.000000 12 H 2.494660 0.000000 13 H 5.558391 3.692512 0.000000 14 H 6.024556 4.959795 2.190645 0.000000 15 H 5.913391 5.549164 3.739739 1.796942 0.000000 16 H 4.781916 2.493232 1.796952 3.739834 4.910419 17 S 5.680200 4.392796 2.482414 2.482493 2.940434 18 O 7.031328 5.509321 2.750391 2.750439 3.553988 19 O 5.358877 4.446429 3.686265 3.686066 3.577797 16 17 18 19 16 H 0.000000 17 S 2.940435 0.000000 18 O 3.553981 1.427431 0.000000 19 O 3.578444 1.426080 2.561215 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0207890 0.7029485 0.6560644 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0015043123 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_2.chk" B after Tr= -0.082140 0.000004 -0.037856 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.369898409355E-02 A.U. after 17 cycles NFock= 16 Conv=0.23D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=8.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.52D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.13D-04 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.01D-05 Max=1.11D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.62D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=7.63D-08 Max=8.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.60D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.58D-09 Max=3.89D-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 -0.001069178 -0.000987580 0.000644493 2 6 -0.001024638 0.000934480 0.000632591 3 6 0.000523904 0.000137758 -0.000493675 4 6 -0.000232613 0.000526354 0.000000023 5 6 -0.000232622 -0.000526332 -0.000000519 6 6 0.000522765 -0.000136010 -0.000493530 7 6 0.003588355 -0.001981870 0.002763353 8 6 0.003533017 0.002025863 0.002789040 9 1 0.000018168 0.000016693 -0.000015493 10 1 0.000014712 -0.000005147 -0.000004901 11 1 0.000014639 0.000005073 -0.000005480 12 1 0.000017656 -0.000016555 -0.000015588 13 1 -0.000365219 0.000212359 -0.000125001 14 1 -0.000363518 -0.000207730 -0.000127760 15 1 0.000218292 0.000205712 0.000292460 16 1 0.000224680 -0.000198030 0.000295125 17 16 -0.005034494 -0.000015424 -0.005402568 18 8 -0.000667296 0.000003105 0.000508153 19 8 0.000313390 0.000007281 -0.001240723 ------------------------------------------------------------------- Cartesian Forces: Max 0.005402568 RMS 0.001408077 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 = 0.000004815 at pt 43 Maximum DWI gradient std dev = 0.054914484 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 -0.704760 0.723912 -0.661082 2 6 0 -0.704716 -0.723692 -0.661275 3 6 0 -1.842534 -1.412133 -0.082150 4 6 0 -2.897453 -0.721270 0.425730 5 6 0 -2.897479 0.721104 0.425953 6 6 0 -1.842591 1.412152 -0.081738 7 6 0 0.466992 1.395847 -0.985863 8 6 0 0.467074 -1.395509 -0.986196 9 1 0 -1.825538 -2.501583 -0.081553 10 1 0 -3.762092 -1.232846 0.847170 11 1 0 -3.762129 1.232519 0.847566 12 1 0 -1.825629 2.501601 -0.080824 13 1 0 1.114849 1.100977 -1.807312 14 1 0 1.114920 -1.100459 -1.807585 15 1 0 0.584145 -2.445511 -0.742036 16 1 0 0.584041 2.445798 -0.741479 17 16 0 1.751084 0.000025 0.332891 18 8 0 3.078174 0.000154 -0.197469 19 8 0 1.380625 -0.000543 1.712338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447604 0.000000 3 C 2.488449 1.450505 0.000000 4 C 2.842114 2.447382 1.359444 0.000000 5 C 2.447380 2.842132 2.433471 1.442374 0.000000 6 C 1.450508 2.488464 2.824285 2.433464 1.359444 7 C 1.389238 2.443502 3.746380 4.218325 3.710549 8 C 2.443530 1.389246 2.480296 3.710549 4.218345 9 H 3.463497 2.180187 1.089582 2.139124 3.433996 10 H 3.930777 3.447056 2.140207 1.089460 2.177820 11 H 3.447057 3.930793 3.397559 2.177821 1.089459 12 H 2.180189 3.463508 3.913771 3.433992 2.139125 13 H 2.183346 2.820220 4.247120 4.940205 4.607663 14 H 2.820289 2.183358 3.438139 4.607669 4.940256 15 H 3.422436 2.152288 2.718839 4.056871 4.849057 16 H 2.152293 3.422426 4.605064 4.849072 4.056902 17 S 2.746483 2.746468 3.883367 4.705080 4.705078 18 O 3.879350 3.879347 5.120667 6.051194 6.051187 19 O 3.241418 3.241239 3.949877 4.525125 4.525233 6 7 8 9 10 6 C 0.000000 7 C 2.480299 0.000000 8 C 3.746406 2.791355 0.000000 9 H 3.913772 4.611228 2.701453 0.000000 10 H 3.397554 5.306147 4.612325 2.494486 0.000000 11 H 2.140210 4.612332 5.306164 4.307803 2.465365 12 H 1.089581 2.701463 4.611253 5.003184 4.307802 13 H 3.438152 1.086944 2.706711 4.960097 6.023086 14 H 4.247191 2.706765 1.086939 3.686275 5.554322 15 H 4.605063 3.850870 1.084354 2.499191 4.783922 16 H 2.718865 1.084353 3.850871 5.542396 5.911438 17 S 3.883364 2.310048 2.310019 4.384294 5.672704 18 O 5.120651 3.063951 3.063953 5.506226 7.028571 19 O 3.950131 3.172525 3.172159 4.444404 5.358603 11 12 13 14 15 11 H 0.000000 12 H 2.494495 0.000000 13 H 5.554331 3.686316 0.000000 14 H 6.023140 4.960178 2.201435 0.000000 15 H 5.911416 5.542394 3.740860 1.796185 0.000000 16 H 4.783963 2.499218 1.796191 3.740902 4.891309 17 S 5.672693 4.384281 2.489450 2.489459 2.915109 18 O 7.028554 5.506190 2.767318 2.767344 3.535253 19 O 5.358749 4.444797 3.697556 3.697333 3.554744 16 17 18 19 16 H 0.000000 17 S 2.915144 0.000000 18 O 3.535226 1.429143 0.000000 19 O 3.555326 1.428326 2.555199 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0360566 0.7046559 0.6574756 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2757381386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_2.chk" B after Tr= 0.000056 0.000001 0.000046 Rot= 1.000000 -0.000001 -0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.263339241980E-02 A.U. after 17 cycles NFock= 16 Conv=0.43D-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=3.33D-09 Max=3.40D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002109774 -0.001979633 0.001450709 2 6 -0.002109768 0.001976542 0.001450663 3 6 0.001057811 0.000385085 -0.001120465 4 6 -0.000485296 0.001130651 -0.000035090 5 6 -0.000484407 -0.001131188 -0.000036726 6 6 0.001059151 -0.000386265 -0.001121826 7 6 0.008009015 -0.004966075 0.006708039 8 6 0.008006315 0.004971121 0.006708367 9 1 0.000045893 0.000042666 -0.000039207 10 1 0.000035998 -0.000017565 -0.000003944 11 1 0.000036055 0.000017656 -0.000004200 12 1 0.000045968 -0.000042776 -0.000039406 13 1 -0.000714106 0.000393223 -0.000448181 14 1 -0.000714331 -0.000392078 -0.000448938 15 1 0.000537275 0.000453844 0.000726148 16 1 0.000537169 -0.000453881 0.000726647 17 16 -0.011928863 -0.000011583 -0.012779215 18 8 -0.001571137 0.000002295 0.001178600 19 8 0.000747031 0.000007961 -0.002871976 ------------------------------------------------------------------- Cartesian Forces: Max 0.012779215 RMS 0.003294597 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 = 0.025426158 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 = 0.48849 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708162 0.720550 -0.658588 2 6 0 -0.708120 -0.720334 -0.658780 3 6 0 -1.840889 -1.411402 -0.084053 4 6 0 -2.898213 -0.719392 0.425625 5 6 0 -2.898239 0.719225 0.425846 6 6 0 -1.840944 1.411419 -0.083642 7 6 0 0.480537 1.387084 -0.973899 8 6 0 0.480617 -1.386741 -0.974233 9 1 0 -1.824593 -2.500674 -0.082334 10 1 0 -3.761337 -1.233311 0.847178 11 1 0 -3.761372 1.232986 0.847570 12 1 0 -1.824683 2.500691 -0.081608 13 1 0 1.102768 1.107765 -1.820582 14 1 0 1.102831 -1.107230 -1.820862 15 1 0 0.595040 -2.436478 -0.726956 16 1 0 0.594934 2.436767 -0.726390 17 16 0 1.743318 0.000019 0.324567 18 8 0 3.076134 0.000156 -0.195959 19 8 0 1.381579 -0.000534 1.708656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440884 0.000000 3 C 2.481609 1.446047 0.000000 4 C 2.836419 2.443858 1.362566 0.000000 5 C 2.443856 2.836435 2.432603 1.438617 0.000000 6 C 1.446049 2.481621 2.822822 2.432597 1.362565 7 C 1.398819 2.439962 3.743310 4.220410 3.717721 8 C 2.439981 1.398824 2.486447 3.717722 4.220425 9 H 3.457567 2.179085 1.089395 2.140946 3.432013 10 H 3.925147 3.442845 2.141735 1.089404 2.175972 11 H 3.442846 3.925161 3.398377 2.175973 1.089403 12 H 2.179088 3.457577 3.912127 3.432009 2.140947 13 H 2.186238 2.823304 4.245804 4.938806 4.604939 14 H 2.823360 2.186246 3.431402 4.604941 4.938846 15 H 3.416115 2.155928 2.719900 4.059513 4.846691 16 H 2.155935 3.416110 4.599374 4.846706 4.059539 17 S 2.737794 2.737778 3.873709 4.698040 4.698039 18 O 3.879934 3.879934 5.116848 6.049541 6.049532 19 O 3.238954 3.238782 3.948247 4.525434 4.525539 6 7 8 9 10 6 C 0.000000 7 C 2.486448 0.000000 8 C 3.743328 2.773825 0.000000 9 H 3.912128 4.606862 2.711148 0.000000 10 H 3.398372 5.308133 4.619010 2.494229 0.000000 11 H 2.141737 4.619014 5.308146 4.307673 2.466296 12 H 1.089395 2.711151 4.606877 5.001365 4.307672 13 H 3.431415 1.087227 2.706647 4.961026 6.021387 14 H 4.245862 2.706695 1.087225 3.678856 5.549276 15 H 4.599368 3.833239 1.084521 2.504852 4.785763 16 H 2.719920 1.084519 3.833238 5.535995 5.909542 17 S 3.873709 2.281355 2.281315 4.375960 5.665284 18 O 5.116829 3.043991 3.043994 5.503107 7.025709 19 O 3.948494 3.151740 3.151380 4.442734 5.358308 11 12 13 14 15 11 H 0.000000 12 H 2.494236 0.000000 13 H 5.549286 3.678891 0.000000 14 H 6.021430 4.961092 2.214995 0.000000 15 H 5.909520 5.535988 3.743723 1.794821 0.000000 16 H 4.785796 2.504870 1.794826 3.743761 4.873245 17 S 5.665276 4.375953 2.497813 2.497817 2.891498 18 O 7.025690 5.503068 2.785743 2.785774 3.517808 19 O 5.358450 4.443117 3.709661 3.709444 3.533366 16 17 18 19 16 H 0.000000 17 S 2.891546 0.000000 18 O 3.517781 1.430855 0.000000 19 O 3.533935 1.430579 2.549329 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0511783 0.7062895 0.6588408 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5401000102 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_2.chk" B after Tr= 0.000010 0.000000 0.000015 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.605280131879E-03 A.U. after 17 cycles NFock= 16 Conv=0.62D-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 -0.003434993 -0.003031093 0.002541520 2 6 -0.003436827 0.003029756 0.002542112 3 6 0.001729680 0.000671468 -0.001965209 4 6 -0.000843561 0.001956244 -0.000062407 5 6 -0.000842893 -0.001956811 -0.000064152 6 6 0.001730604 -0.000672018 -0.001966404 7 6 0.013405324 -0.008533583 0.011351250 8 6 0.013405127 0.008535416 0.011350566 9 1 0.000077740 0.000073202 -0.000057485 10 1 0.000066579 -0.000036116 0.000007058 11 1 0.000066608 0.000036175 0.000006825 12 1 0.000077761 -0.000073275 -0.000057684 13 1 -0.001154409 0.000665329 -0.000858983 14 1 -0.001154925 -0.000664602 -0.000859606 15 1 0.000860351 0.000736103 0.001165758 16 1 0.000860115 -0.000736105 0.001166132 17 16 -0.019867824 -0.000011954 -0.021309637 18 8 -0.002721306 0.000002344 0.001879901 19 8 0.001176848 0.000009520 -0.004809555 ------------------------------------------------------------------- Cartesian Forces: Max 0.021309637 RMS 0.005518715 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 = 0.000003316 at pt 70 Maximum DWI gradient std dev = 0.010978986 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 = 0.73276 # 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 -0.711696 0.717443 -0.655893 2 6 0 -0.711656 -0.717228 -0.656085 3 6 0 -1.839143 -1.410706 -0.086107 4 6 0 -2.899080 -0.717351 0.425547 5 6 0 -2.899105 0.717184 0.425766 6 6 0 -1.839198 1.410722 -0.085698 7 6 0 0.494297 1.378281 -0.962038 8 6 0 0.494378 -1.377937 -0.962372 9 1 0 -1.823690 -2.499800 -0.082980 10 1 0 -3.760498 -1.233807 0.847334 11 1 0 -3.760534 1.233483 0.847723 12 1 0 -1.823779 2.499816 -0.082257 13 1 0 1.089959 1.115493 -1.833301 14 1 0 1.090017 -1.114951 -1.833589 15 1 0 0.605374 -2.427732 -0.712853 16 1 0 0.605266 2.428021 -0.712284 17 16 0 1.735662 0.000015 0.316346 18 8 0 3.073997 0.000158 -0.194550 19 8 0 1.382449 -0.000528 1.704930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434672 0.000000 3 C 2.474836 1.441185 0.000000 4 C 2.830688 2.440236 1.366015 0.000000 5 C 2.440235 2.830702 2.431758 1.434535 0.000000 6 C 1.441186 2.474846 2.821428 2.431752 1.366014 7 C 1.408847 2.437024 3.740407 4.222804 3.725350 8 C 2.437040 1.408852 2.492837 3.725352 4.222818 9 H 3.451871 2.177758 1.089208 2.142939 3.429916 10 H 3.919473 3.438395 2.143411 1.089345 2.173956 11 H 3.438396 3.919486 3.399340 2.173957 1.089344 12 H 2.177760 3.451879 3.910553 3.429912 2.142939 13 H 2.188766 2.826751 4.244291 4.937018 4.601595 14 H 2.826801 2.188772 3.423615 4.601595 4.937054 15 H 3.410285 2.159540 2.720812 4.062334 4.844412 16 H 2.159547 3.410283 4.593806 4.844426 4.062356 17 S 2.729380 2.729363 3.864108 4.691202 4.691202 18 O 3.880568 3.880570 5.112851 6.047891 6.047881 19 O 3.236419 3.236251 3.946526 4.525721 4.525823 6 7 8 9 10 6 C 0.000000 7 C 2.492834 0.000000 8 C 3.740421 2.756217 0.000000 9 H 3.910554 4.602751 2.721276 0.000000 10 H 3.399336 5.310378 4.625990 2.493882 0.000000 11 H 2.143413 4.625991 5.310389 4.307548 2.467290 12 H 1.089208 2.721275 4.602762 4.999616 4.307547 13 H 3.423629 1.087644 2.707476 4.962189 6.019299 14 H 4.244343 2.707524 1.087642 3.670439 5.543372 15 H 4.593799 3.815778 1.084735 2.510435 4.787534 16 H 2.720829 1.084733 3.815777 5.529852 5.907731 17 S 3.864111 2.252747 2.252701 4.367782 5.657919 18 O 5.112829 3.023758 3.023761 5.499961 7.022714 19 O 3.946768 3.130917 3.130563 4.440981 5.357831 11 12 13 14 15 11 H 0.000000 12 H 2.493888 0.000000 13 H 5.543383 3.670474 0.000000 14 H 6.019337 4.962249 2.230444 0.000000 15 H 5.907711 5.529843 3.747622 1.792853 0.000000 16 H 4.787562 2.510448 1.792857 3.747660 4.855753 17 S 5.657912 4.367781 2.506433 2.506438 2.868930 18 O 7.022694 5.499919 2.804619 2.804656 3.501055 19 O 5.357971 4.441357 3.721576 3.721367 3.512953 16 17 18 19 16 H 0.000000 17 S 2.868987 0.000000 18 O 3.501028 1.432534 0.000000 19 O 3.513514 1.432803 2.543493 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0662999 0.7078944 0.6601766 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8018714859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.247129993602E-02 A.U. after 16 cycles NFock= 15 Conv=0.96D-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=3.58D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.95D-06 Max=1.28D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.56D-08 Max=8.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.51D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.50D-09 Max=4.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004655025 -0.003725045 0.003775599 2 6 -0.004656764 0.003723503 0.003776087 3 6 0.002410048 0.000908689 -0.002887253 4 6 -0.001250569 0.002832403 -0.000103794 5 6 -0.001250016 -0.002832983 -0.000105708 6 6 0.002410714 -0.000908737 -0.002888371 7 6 0.018866069 -0.012201389 0.016062206 8 6 0.018865820 0.012201886 0.016061755 9 1 0.000104480 0.000098902 -0.000068583 10 1 0.000101092 -0.000058339 0.000024863 11 1 0.000101091 0.000058377 0.000024643 12 1 0.000104467 -0.000098958 -0.000068791 13 1 -0.001601795 0.000977590 -0.001203559 14 1 -0.001602348 -0.000976952 -0.001204294 15 1 0.001176175 0.001012532 0.001579140 16 1 0.001175983 -0.001012636 0.001579408 17 16 -0.027754693 -0.000012455 -0.029895277 18 8 -0.004043483 0.000002453 0.002484426 19 8 0.001498754 0.000011159 -0.006942499 ------------------------------------------------------------------- Cartesian Forces: Max 0.029895277 RMS 0.007758620 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 = 0.000002989 at pt 13 Maximum DWI gradient std dev = 0.007486710 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 0.97705 # 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 -0.715074 0.714809 -0.653037 2 6 0 -0.715035 -0.714595 -0.653228 3 6 0 -1.837386 -1.410062 -0.088257 4 6 0 -2.900010 -0.715254 0.425456 5 6 0 -2.900035 0.715086 0.425674 6 6 0 -1.837440 1.410079 -0.087849 7 6 0 0.508093 1.369337 -0.950140 8 6 0 0.508173 -1.368994 -0.950475 9 1 0 -1.822847 -2.498987 -0.083529 10 1 0 -3.759598 -1.234349 0.847595 11 1 0 -3.759634 1.234024 0.847983 12 1 0 -1.822937 2.499003 -0.082807 13 1 0 1.076921 1.123808 -1.844841 14 1 0 1.076975 -1.123261 -1.845135 15 1 0 0.615564 -2.419051 -0.699178 16 1 0 0.615454 2.419339 -0.698606 17 16 0 1.728047 0.000012 0.308123 18 8 0 3.071711 0.000159 -0.193231 19 8 0 1.383223 -0.000522 1.701043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429404 0.000000 3 C 2.468529 1.436154 0.000000 4 C 2.825274 2.436735 1.369609 0.000000 5 C 2.436733 2.825286 2.430968 1.430340 0.000000 6 C 1.436155 2.468539 2.820141 2.430962 1.369609 7 C 1.418738 2.434538 3.737536 4.225275 3.733128 8 C 2.434551 1.418743 2.499350 3.733132 4.225288 9 H 3.446736 2.176203 1.089032 2.145006 3.427811 10 H 3.914108 3.433946 2.145133 1.089290 2.171903 11 H 3.433946 3.914120 3.400408 2.171904 1.089290 12 H 2.176205 3.446743 3.909095 3.427807 2.145006 13 H 2.190645 2.830331 4.242555 4.934813 4.597660 14 H 2.830378 2.190650 3.415021 4.597658 4.934845 15 H 3.404968 2.162817 2.721809 4.065340 4.842267 16 H 2.162823 3.404968 4.588384 4.842280 4.065359 17 S 2.720957 2.720939 3.854573 4.684473 4.684473 18 O 3.880965 3.880968 5.108715 6.046159 6.046149 19 O 3.233612 3.233448 3.944708 4.525931 4.526032 6 7 8 9 10 6 C 0.000000 7 C 2.499346 0.000000 8 C 3.737549 2.738331 0.000000 9 H 3.909096 4.598721 2.731691 0.000000 10 H 3.400404 5.312648 4.633040 2.493453 0.000000 11 H 2.145135 4.633039 5.312658 4.307462 2.468373 12 H 1.089032 2.731687 4.598730 4.997990 4.307461 13 H 3.415037 1.088274 2.708768 4.963419 6.016813 14 H 4.242603 2.708817 1.088272 3.661263 5.536748 15 H 4.588376 3.798213 1.085036 2.516200 4.789371 16 H 2.721823 1.085034 3.798212 5.523909 5.906036 17 S 3.854579 2.224087 2.224036 4.359729 5.650569 18 O 5.108693 3.003281 3.003285 5.496769 7.019552 19 O 3.944946 3.109845 3.109498 4.439135 5.357174 11 12 13 14 15 11 H 0.000000 12 H 2.493458 0.000000 13 H 5.536760 3.661298 0.000000 14 H 6.016848 4.963475 2.247069 0.000000 15 H 5.906016 5.523899 3.751966 1.790305 0.000000 16 H 4.789395 2.516209 1.790309 3.752005 4.838391 17 S 5.650564 4.359733 2.514386 2.514390 2.846777 18 O 7.019531 5.496726 2.823046 2.823089 3.484425 19 O 5.357313 4.439505 3.732457 3.732253 3.492799 16 17 18 19 16 H 0.000000 17 S 2.846842 0.000000 18 O 3.484399 1.434151 0.000000 19 O 3.493353 1.434967 2.537571 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0815777 0.7095130 0.6614995 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0678531907 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.652238645222E-02 A.U. after 17 cycles NFock= 16 Conv=0.80D-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=8.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.41D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.71D-09 Max=4.65D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005337227 -0.003810737 0.004956965 2 6 -0.005338811 0.003808892 0.004957243 3 6 0.002925488 0.001034317 -0.003703924 4 6 -0.001614008 0.003530795 -0.000190081 5 6 -0.001613551 -0.003531375 -0.000192126 6 6 0.002925978 -0.001034002 -0.003704973 7 6 0.023438460 -0.015514555 0.020261529 8 6 0.023437901 0.015513797 0.020261273 9 1 0.000119215 0.000112742 -0.000074193 10 1 0.000132707 -0.000081165 0.000043352 11 1 0.000132691 0.000081181 0.000043137 12 1 0.000119183 -0.000112779 -0.000074407 13 1 -0.001951659 0.001256255 -0.001364768 14 1 -0.001952208 -0.001255686 -0.001365557 15 1 0.001471400 0.001260088 0.001947488 16 1 0.001471276 -0.001260298 0.001947708 17 16 -0.034593674 -0.000012650 -0.037537243 18 8 -0.005420214 0.000002522 0.002907891 19 8 0.001647054 0.000012657 -0.009119317 ------------------------------------------------------------------- Cartesian Forces: Max 0.037537243 RMS 0.009708380 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 = 0.000005116 at pt 27 Maximum DWI gradient std dev = 0.005917358 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 = 1.22133 # 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 -0.718091 0.712734 -0.650044 2 6 0 -0.718052 -0.712521 -0.650235 3 6 0 -1.835689 -1.409492 -0.090452 4 6 0 -2.900966 -0.713190 0.425319 5 6 0 -2.900990 0.713023 0.425536 6 6 0 -1.835743 1.409509 -0.090044 7 6 0 0.521785 1.360205 -0.938113 8 6 0 0.521865 -1.359862 -0.938448 9 1 0 -1.822089 -2.498261 -0.084016 10 1 0 -3.758661 -1.234938 0.847921 11 1 0 -3.758697 1.234614 0.848307 12 1 0 -1.822179 2.498277 -0.083295 13 1 0 1.064108 1.132406 -1.854736 14 1 0 1.064158 -1.131855 -1.855036 15 1 0 0.625908 -2.410289 -0.685521 16 1 0 0.625798 2.410575 -0.684948 17 16 0 1.720427 0.000009 0.299822 18 8 0 3.069240 0.000160 -0.191996 19 8 0 1.383894 -0.000516 1.696910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425255 0.000000 3 C 2.462927 1.431166 0.000000 4 C 2.820391 2.433501 1.373197 0.000000 5 C 2.433500 2.820403 2.430263 1.426213 0.000000 6 C 1.431168 2.462936 2.819001 2.430257 1.373196 7 C 1.428109 2.432337 3.734626 4.227663 3.740825 8 C 2.432349 1.428115 2.505917 3.740830 4.227675 9 H 3.442338 2.174481 1.088873 2.147062 3.425787 10 H 3.909270 3.429678 2.146820 1.089245 2.169922 11 H 3.429679 3.909281 3.401547 2.169922 1.089244 12 H 2.174483 3.442344 3.907798 3.425783 2.147062 13 H 2.191721 2.833844 4.240609 4.932209 4.593204 14 H 2.833888 2.191725 3.405869 4.593201 4.932239 15 H 3.400127 2.165616 2.723080 4.068532 4.840303 16 H 2.165622 3.400127 4.583149 4.840317 4.068550 17 S 2.712304 2.712285 3.845123 4.677785 4.677787 18 O 3.880908 3.880912 5.104484 6.044278 6.044267 19 O 3.230365 3.230204 3.942790 4.526022 4.526120 6 7 8 9 10 6 C 0.000000 7 C 2.505911 0.000000 8 C 3.734637 2.720067 0.000000 9 H 3.907798 4.594669 2.742284 0.000000 10 H 3.401543 5.314781 4.640002 2.492951 0.000000 11 H 2.146821 4.639999 5.314791 4.307439 2.469552 12 H 1.088873 2.742278 4.594677 4.996538 4.307438 13 H 3.405886 1.089130 2.710168 4.964607 6.013965 14 H 4.240654 2.710217 1.089129 3.651574 5.529573 15 H 4.583140 3.780379 1.085446 2.522347 4.791382 16 H 2.723092 1.085444 3.780378 5.518147 5.904484 17 S 3.845131 2.195304 2.195248 4.351793 5.643219 18 O 5.104460 2.982606 2.982612 5.493529 7.016204 19 O 3.943024 3.088388 3.088046 4.437201 5.356347 11 12 13 14 15 11 H 0.000000 12 H 2.492955 0.000000 13 H 5.529587 3.651610 0.000000 14 H 6.013997 4.964661 2.264261 0.000000 15 H 5.904465 5.518136 3.756298 1.787238 0.000000 16 H 4.791404 2.522354 1.787242 3.756338 4.820864 17 S 5.643216 4.351801 2.520952 2.520956 2.824608 18 O 7.016183 5.493485 2.840289 2.840337 3.467521 19 O 5.356483 4.437567 3.741653 3.741454 3.472395 16 17 18 19 16 H 0.000000 17 S 2.824679 0.000000 18 O 3.467493 1.435681 0.000000 19 O 3.472941 1.437049 2.531473 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0971308 0.7111759 0.6628209 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3429552744 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113618646324E-01 A.U. after 15 cycles NFock= 14 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=1.41D-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=2.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=5.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.32D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.87D-05 Max=3.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=9.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.91D-08 Max=8.48D-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=2.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005335119 -0.003363997 0.005969907 2 6 -0.005336531 0.003361922 0.005969902 3 6 0.003194498 0.001030247 -0.004306714 4 6 -0.001875466 0.003932706 -0.000336018 5 6 -0.001875079 -0.003933283 -0.000338124 6 6 0.003194860 -0.001029666 -0.004307694 7 6 0.026667610 -0.018201733 0.023652626 8 6 0.026666610 0.018199694 0.023652388 9 1 0.000120077 0.000113011 -0.000077581 10 1 0.000156684 -0.000101739 0.000057349 11 1 0.000156651 0.000101740 0.000057144 12 1 0.000120034 -0.000113045 -0.000077793 13 1 -0.002147215 0.001457575 -0.001319014 14 1 -0.002147721 -0.001457061 -0.001319818 15 1 0.001733879 0.001465715 0.002263006 16 1 0.001733834 -0.001466050 0.002263206 17 16 -0.039894658 -0.000012519 -0.043720316 18 8 -0.006742383 0.000002547 0.003126143 19 8 0.001609435 0.000013936 -0.011208599 ------------------------------------------------------------------- Cartesian Forces: Max 0.043720316 RMS 0.011220684 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005481 at pt 28 Maximum DWI gradient std dev = 0.004697592 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.46562 # 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 -0.720630 0.711202 -0.646921 2 6 0 -0.720592 -0.710989 -0.647113 3 6 0 -1.834097 -1.409012 -0.092653 4 6 0 -2.901921 -0.711223 0.425111 5 6 0 -2.901945 0.711055 0.425328 6 6 0 -1.834151 1.409029 -0.092245 7 6 0 0.535276 1.350888 -0.925913 8 6 0 0.535355 -1.350547 -0.926248 9 1 0 -1.821435 -2.497642 -0.084473 10 1 0 -3.757709 -1.235572 0.848273 11 1 0 -3.757744 1.235248 0.848658 12 1 0 -1.821525 2.497657 -0.083754 13 1 0 1.051890 1.141062 -1.862710 14 1 0 1.051937 -1.140508 -1.863014 15 1 0 0.636571 -2.401377 -0.671629 16 1 0 0.636461 2.401661 -0.671055 17 16 0 1.712786 0.000007 0.291406 18 8 0 3.066566 0.000161 -0.190847 19 8 0 1.384450 -0.000511 1.692475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422191 0.000000 3 C 2.458114 1.426378 0.000000 4 C 2.816128 2.430609 1.376676 0.000000 5 C 2.430608 2.816139 2.429668 1.422278 0.000000 6 C 1.426379 2.458123 2.818041 2.429663 1.376675 7 C 1.436779 2.430283 3.731661 4.229881 3.748297 8 C 2.430294 1.436786 2.512489 3.748303 4.229893 9 H 3.438720 2.172681 1.088734 2.149051 3.423906 10 H 3.905045 3.425703 2.148419 1.089211 2.168080 11 H 3.425704 3.905056 3.402733 2.168081 1.089210 12 H 2.172683 3.438726 3.906699 3.423903 2.149050 13 H 2.191974 2.837158 4.238502 4.929271 4.588337 14 H 2.837200 2.191977 3.396390 4.588333 4.929298 15 H 3.395696 2.167926 2.724739 4.071902 4.838558 16 H 2.167932 3.395697 4.578147 4.838571 4.071919 17 S 2.703289 2.703269 3.835781 4.671108 4.671110 18 O 3.880262 3.880268 5.100187 6.042210 6.042199 19 O 3.226557 3.226399 3.940761 4.525958 4.526055 6 7 8 9 10 6 C 0.000000 7 C 2.512482 0.000000 8 C 3.731672 2.701435 0.000000 9 H 3.906699 4.590565 2.752975 0.000000 10 H 3.402729 5.316693 4.646777 2.492387 0.000000 11 H 2.148421 4.646773 5.316702 4.307493 2.470820 12 H 1.088734 2.752966 4.590572 4.995299 4.307491 13 H 3.396408 1.090186 2.711436 4.965711 6.010828 14 H 4.238545 2.711485 1.090185 3.641605 5.522029 15 H 4.578138 3.762235 1.085965 2.528995 4.793631 16 H 2.724750 1.085962 3.762234 5.512576 5.903096 17 S 3.835791 2.166397 2.166338 4.343990 5.635873 18 O 5.100162 2.961792 2.961799 5.490253 7.012669 19 O 3.940992 3.066485 3.066149 4.435189 5.355357 11 12 13 14 15 11 H 0.000000 12 H 2.492391 0.000000 13 H 5.522044 3.641641 0.000000 14 H 6.010858 4.965763 2.281570 0.000000 15 H 5.903077 5.512565 3.760324 1.783736 0.000000 16 H 4.793651 2.528999 1.783741 3.760365 4.803037 17 S 5.635872 4.344002 2.525669 2.525672 2.802199 18 O 7.012647 5.490208 2.855818 2.855870 3.450131 19 O 5.355491 4.435550 3.748750 3.748554 3.451444 16 17 18 19 16 H 0.000000 17 S 2.802275 0.000000 18 O 3.450103 1.437111 0.000000 19 O 3.451983 1.439028 2.525157 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1130276 0.7129006 0.6641469 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6299823167 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.167711215447E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-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=1.31D-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=7.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.11D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 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 -0.004757237 -0.002625327 0.006792935 2 6 -0.004758486 0.002623093 0.006792630 3 6 0.003235007 0.000913342 -0.004675761 4 6 -0.002022148 0.004040301 -0.000538710 5 6 -0.002021830 -0.004040855 -0.000540803 6 6 0.003235253 -0.000912592 -0.004676655 7 6 0.028557267 -0.020159934 0.026181392 8 6 0.028555740 0.020156591 0.026180969 9 1 0.000109144 0.000101905 -0.000081710 10 1 0.000171511 -0.000118043 0.000063897 11 1 0.000171466 0.000118033 0.000063702 12 1 0.000109096 -0.000101934 -0.000081914 13 1 -0.002184151 0.001573742 -0.001109122 14 1 -0.002184587 -0.001573286 -0.001109909 15 1 0.001953751 0.001622597 0.002524409 16 1 0.001953796 -0.001623061 0.002524626 17 16 -0.043594674 -0.000012054 -0.048338597 18 8 -0.007932837 0.000002519 0.003148219 19 8 0.001403920 0.000014964 -0.013119597 ------------------------------------------------------------------- Cartesian Forces: Max 0.048338597 RMS 0.012283531 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004986 at pt 29 Maximum DWI gradient std dev = 0.003791122 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 = 1.70990 # 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 -0.722640 0.710144 -0.643663 2 6 0 -0.722603 -0.709933 -0.643855 3 6 0 -1.832631 -1.408635 -0.094833 4 6 0 -2.902858 -0.709390 0.424814 5 6 0 -2.902882 0.709222 0.425029 6 6 0 -1.832685 1.408653 -0.094425 7 6 0 0.548502 1.341429 -0.913523 8 6 0 0.548580 -1.341089 -0.913858 9 1 0 -1.820901 -2.497142 -0.084933 10 1 0 -3.756761 -1.236240 0.848616 11 1 0 -3.756797 1.235915 0.849000 12 1 0 -1.820992 2.497157 -0.084214 13 1 0 1.040559 1.149628 -1.868639 14 1 0 1.040603 -1.149071 -1.868947 15 1 0 0.647621 -2.392304 -0.657345 16 1 0 0.647511 2.392585 -0.656769 17 16 0 1.705124 0.000005 0.282860 18 8 0 3.063682 0.000162 -0.189794 19 8 0 1.384875 -0.000506 1.687705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420078 0.000000 3 C 2.454082 1.421890 0.000000 4 C 2.812485 2.428079 1.379986 0.000000 5 C 2.428077 2.812496 2.429200 1.418612 0.000000 6 C 1.421891 2.454091 2.817288 2.429195 1.379985 7 C 1.444696 2.428274 3.728659 4.231890 3.755458 8 C 2.428285 1.444703 2.519034 3.755465 4.231902 9 H 3.435847 2.170891 1.088615 2.150936 3.422209 10 H 3.901435 3.422073 2.149905 1.089187 2.166415 11 H 3.422073 3.901445 3.403951 2.166416 1.089187 12 H 2.170893 3.435853 3.905824 3.422205 2.150936 13 H 2.191479 2.840212 4.236309 4.926095 4.583186 14 H 2.840252 2.191481 3.386788 4.583181 4.926120 15 H 3.391606 2.169808 2.726843 4.075435 4.837052 16 H 2.169814 3.391607 4.573418 4.837065 4.075450 17 S 2.693841 2.693821 3.826568 4.664428 4.664431 18 O 3.878957 3.878964 5.095842 6.039934 6.039922 19 O 3.222099 3.221944 3.938605 4.525712 4.525807 6 7 8 9 10 6 C 0.000000 7 C 2.519026 0.000000 8 C 3.728669 2.682518 0.000000 9 H 3.905824 4.586422 2.763697 0.000000 10 H 3.403947 5.318346 4.653308 2.491774 0.000000 11 H 2.149907 4.653302 5.318355 4.307625 2.472155 12 H 1.088615 2.763687 4.586428 4.994299 4.307624 13 H 3.386806 1.091400 2.712438 4.966739 6.007505 14 H 4.236350 2.712488 1.091399 3.631558 5.514295 15 H 4.573409 3.743824 1.086582 2.536188 4.796142 16 H 2.726852 1.086579 3.743822 5.507222 5.901878 17 S 3.826581 2.137411 2.137349 4.336343 5.628549 18 O 5.095817 2.940903 2.940911 5.486955 7.008953 19 O 3.938833 3.044125 3.043795 4.433107 5.354207 11 12 13 14 15 11 H 0.000000 12 H 2.491778 0.000000 13 H 5.514311 3.631595 0.000000 14 H 6.007533 4.966788 2.298699 0.000000 15 H 5.901860 5.507210 3.763896 1.779900 0.000000 16 H 4.796161 2.536191 1.779904 3.763938 4.784889 17 S 5.628549 4.336358 2.528286 2.528288 2.779468 18 O 7.008931 5.486909 2.869289 2.869345 3.432178 19 O 5.354340 4.433464 3.753525 3.753332 3.429796 16 17 18 19 16 H 0.000000 17 S 2.779548 0.000000 18 O 3.432147 1.438431 0.000000 19 O 3.430328 1.440885 2.518610 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1292997 0.7146964 0.6654791 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9302693710 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.225475289752E-01 A.U. after 15 cycles NFock= 14 Conv=0.26D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.27D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.93D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.70D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.07D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.30D-05 Max=2.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.57D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.04D-08 Max=8.76D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003804009 -0.001820108 0.007451370 2 6 -0.003805116 0.001817770 0.007450787 3 6 0.003109781 0.000716094 -0.004839127 4 6 -0.002065640 0.003914591 -0.000787168 5 6 -0.002065399 -0.003915096 -0.000789185 6 6 0.003109925 -0.000715258 -0.004839919 7 6 0.029311354 -0.021377732 0.027905226 8 6 0.029309253 0.021373086 0.027904422 9 1 0.000090172 0.000082997 -0.000088611 10 1 0.000177332 -0.000129079 0.000061894 11 1 0.000177280 0.000129057 0.000061707 12 1 0.000090122 -0.000083017 -0.000088802 13 1 -0.002087534 0.001617395 -0.000797784 14 1 -0.002087892 -0.001617001 -0.000798543 15 1 0.002123807 0.001728426 0.002733125 16 1 0.002123948 -0.001729022 0.002733393 17 16 -0.045821324 -0.000011293 -0.051471221 18 8 -0.008942948 0.000002446 0.002991706 19 8 0.001056890 0.000015743 -0.014793271 ------------------------------------------------------------------- Cartesian Forces: Max 0.051471221 RMS 0.012941622 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004354 at pt 67 Maximum DWI gradient std dev = 0.003170111 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 = 1.95418 # 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 -0.724108 0.709476 -0.640253 2 6 0 -0.724071 -0.709266 -0.640445 3 6 0 -1.831294 -1.408369 -0.096975 4 6 0 -2.903764 -0.707713 0.424408 5 6 0 -2.903788 0.707544 0.424622 6 6 0 -1.831348 1.408387 -0.096568 7 6 0 0.561423 1.331891 -0.900941 8 6 0 0.561500 -1.331553 -0.901276 9 1 0 -1.820494 -2.496768 -0.085424 10 1 0 -3.755834 -1.236929 0.848914 11 1 0 -3.755871 1.236605 0.849297 12 1 0 -1.820585 2.496783 -0.084706 13 1 0 1.030324 1.158022 -1.872519 14 1 0 1.030367 -1.157464 -1.872831 15 1 0 0.659065 -2.383096 -0.642564 16 1 0 0.658956 2.383373 -0.641987 17 16 0 1.697451 0.000003 0.274187 18 8 0 3.060591 0.000163 -0.188854 19 8 0 1.385152 -0.000500 1.682580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418743 0.000000 3 C 2.450772 1.417761 0.000000 4 C 2.809418 2.425897 1.383095 0.000000 5 C 2.425896 2.809428 2.428867 1.415257 0.000000 6 C 1.417763 2.450780 2.816756 2.428862 1.383094 7 C 1.451877 2.426247 3.725651 4.233681 3.762262 8 C 2.426257 1.451884 2.525523 3.762269 4.233692 9 H 3.433643 2.169183 1.088514 2.152701 3.420715 10 H 3.898394 3.418802 2.151268 1.089174 2.164944 11 H 3.418803 3.898404 3.405189 2.164945 1.089173 12 H 2.169185 3.433649 3.905186 3.420712 2.152701 13 H 2.190366 2.843004 4.234121 4.922793 4.577885 14 H 2.843043 2.190368 3.377236 4.577879 4.922817 15 H 3.387798 2.171353 2.729404 4.079104 4.835790 16 H 2.171359 3.387799 4.568992 4.835802 4.079118 17 S 2.683934 2.683912 3.817502 4.657747 4.657751 18 O 3.876961 3.876969 5.091458 6.037442 6.037430 19 O 3.216924 3.216771 3.936297 4.525256 4.525350 6 7 8 9 10 6 C 0.000000 7 C 2.525514 0.000000 8 C 3.725661 2.663444 0.000000 9 H 3.905186 4.582273 2.774390 0.000000 10 H 3.405185 5.319731 4.659560 2.491129 0.000000 11 H 2.151269 4.659553 5.319740 4.307837 2.473534 12 H 1.088514 2.774379 4.582279 4.993552 4.307835 13 H 3.377255 1.092732 2.713134 4.967733 6.004107 14 H 4.234160 2.713184 1.092732 3.621598 5.506536 15 H 4.568983 3.725240 1.087286 2.543922 4.798910 16 H 2.729413 1.087283 3.725239 5.502110 5.900826 17 S 3.817516 2.108414 2.108351 4.328872 5.621266 18 O 5.091432 2.920001 2.920012 5.483644 7.005070 19 O 3.936522 3.021320 3.020997 4.430955 5.352896 11 12 13 14 15 11 H 0.000000 12 H 2.491133 0.000000 13 H 5.506552 3.621635 0.000000 14 H 6.004133 4.967780 2.315486 0.000000 15 H 5.900808 5.502098 3.766980 1.775837 0.000000 16 H 4.798927 2.543924 1.775840 3.767021 4.766469 17 S 5.621268 4.328891 2.528718 2.528719 2.756418 18 O 7.005048 5.483598 2.880512 2.880571 3.413664 19 O 5.353028 4.431307 3.755903 3.755714 3.407383 16 17 18 19 16 H 0.000000 17 S 2.756501 0.000000 18 O 3.413630 1.439638 0.000000 19 O 3.407907 1.442603 2.511845 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1459544 0.7165683 0.6668175 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2442274086 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.285182766674E-01 A.U. after 15 cycles NFock= 14 Conv=0.77D-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=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.19D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.63D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.43D-09 Max=8.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002662327 -0.001090918 0.007979721 2 6 -0.002663328 0.001088514 0.007978887 3 6 0.002884918 0.000472964 -0.004838398 4 6 -0.002024930 0.003627841 -0.001068995 5 6 -0.002024754 -0.003628290 -0.001070899 6 6 0.002884973 -0.000472083 -0.004839090 7 6 0.029161206 -0.021883365 0.028908522 8 6 0.029158527 0.021877455 0.028907158 9 1 0.000066980 0.000059729 -0.000099427 10 1 0.000175296 -0.000134498 0.000051131 11 1 0.000175233 0.000134473 0.000050955 12 1 0.000066928 -0.000059749 -0.000099600 13 1 -0.001892518 0.001608330 -0.000441593 14 1 -0.001892800 -0.001607993 -0.000442338 15 1 0.002239671 0.001783542 0.002891684 16 1 0.002239910 -0.001784271 0.002892023 17 16 -0.046743735 -0.000010333 -0.053243856 18 8 -0.009743327 0.000002348 0.002673805 19 8 0.000594075 0.000016305 -0.016189690 ------------------------------------------------------------------- Cartesian Forces: Max 0.053243856 RMS 0.013248285 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003761 at pt 67 Maximum DWI gradient std dev = 0.002669885 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 = 2.19846 # 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 -0.725042 0.709112 -0.636664 2 6 0 -0.725006 -0.708903 -0.636856 3 6 0 -1.830081 -1.408216 -0.099070 4 6 0 -2.904629 -0.706200 0.423877 5 6 0 -2.904653 0.706031 0.424091 6 6 0 -1.830135 1.408235 -0.098664 7 6 0 0.574011 1.322351 -0.888167 8 6 0 0.574087 -1.322016 -0.888504 9 1 0 -1.820213 -2.496522 -0.085979 10 1 0 -3.754943 -1.237627 0.849132 11 1 0 -3.754980 1.237303 0.849513 12 1 0 -1.820304 2.496537 -0.085262 13 1 0 1.021324 1.166227 -1.874419 14 1 0 1.021366 -1.165667 -1.874735 15 1 0 0.670874 -2.373797 -0.627205 16 1 0 0.670767 2.374070 -0.626626 17 16 0 1.689785 0.000002 0.265395 18 8 0 3.057298 0.000163 -0.188050 19 8 0 1.385259 -0.000495 1.677088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418014 0.000000 3 C 2.448100 1.414017 0.000000 4 C 2.806859 2.424030 1.385985 0.000000 5 C 2.424029 2.806869 2.428671 1.412232 0.000000 6 C 1.414018 2.448108 2.816451 2.428667 1.385984 7 C 1.458374 2.424168 3.722678 4.235259 3.768684 8 C 2.424178 1.458382 2.531928 3.768692 4.235271 9 H 3.432017 2.167609 1.088430 2.154336 3.419434 10 H 3.895855 3.415879 2.152506 1.089169 2.163669 11 H 3.415880 3.895864 3.406437 2.163669 1.089169 12 H 2.167610 3.432023 3.904790 3.419431 2.154336 13 H 2.188787 2.845583 4.232037 4.919478 4.572552 14 H 2.845620 2.188788 3.367873 4.572545 4.919500 15 H 3.384227 2.172659 2.732407 4.082876 4.834766 16 H 2.172664 3.384229 4.564893 4.834778 4.082890 17 S 2.673563 2.673541 3.808592 4.651073 4.651078 18 O 3.874269 3.874278 5.087036 6.034732 6.034719 19 O 3.210975 3.210825 3.933806 4.524566 4.524658 6 7 8 9 10 6 C 0.000000 7 C 2.531918 0.000000 8 C 3.722687 2.644367 0.000000 9 H 3.904790 4.578166 2.784993 0.000000 10 H 3.406433 5.320859 4.665512 2.490467 0.000000 11 H 2.152507 4.665505 5.320868 4.308122 2.474930 12 H 1.088429 2.784981 4.578172 4.993059 4.308121 13 H 3.367892 1.094146 2.713559 4.968761 6.000748 14 H 4.232075 2.713609 1.094146 3.611842 5.498887 15 H 4.564884 3.706614 1.088066 2.552157 4.801907 16 H 2.732415 1.088062 3.706613 5.497268 5.899926 17 S 3.808608 2.079487 2.079422 4.321595 5.614049 18 O 5.087009 2.899148 2.899161 5.480327 7.001036 19 O 3.934027 2.998096 2.997779 4.428725 5.351419 11 12 13 14 15 11 H 0.000000 12 H 2.490471 0.000000 13 H 5.498904 3.611878 0.000000 14 H 6.000773 4.968807 2.331894 0.000000 15 H 5.899908 5.497256 3.769632 1.771653 0.000000 16 H 4.801923 2.552158 1.771655 3.769673 4.747867 17 S 5.614052 4.321618 2.527000 2.526999 2.733100 18 O 7.001013 5.480279 2.889418 2.889479 3.394638 19 O 5.351549 4.429072 3.755914 3.755728 3.384180 16 17 18 19 16 H 0.000000 17 S 2.733185 0.000000 18 O 3.394601 1.440731 0.000000 19 O 3.384695 1.444165 2.504886 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1629831 0.7185186 0.6681601 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5717044599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.345379389308E-01 A.U. after 15 cycles NFock= 14 Conv=0.76D-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=3.96D-06 Max=4.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.55D-07 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=2.03D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.38D-08 Max=4.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.65D-09 Max=7.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001471668 -0.000502742 0.008405678 2 6 -0.001472607 0.000500277 0.008404633 3 6 0.002612955 0.000213641 -0.004712430 4 6 -0.001918550 0.003242981 -0.001373026 5 6 -0.001918453 -0.003243350 -0.001374794 6 6 0.002612935 -0.000212771 -0.004713018 7 6 0.028300819 -0.021718876 0.029268699 8 6 0.028297568 0.021711768 0.029266610 9 1 0.000042741 0.000034954 -0.000114592 10 1 0.000166735 -0.000134473 0.000031802 11 1 0.000166671 0.000134443 0.000031633 12 1 0.000042691 -0.000034964 -0.000114744 13 1 -0.001634248 0.001566446 -0.000083407 14 1 -0.001634468 -0.001566171 -0.000084149 15 1 0.002299435 0.001789795 0.003003043 16 1 0.002299771 -0.001790650 0.003003479 17 16 -0.046514591 -0.000009195 -0.053775790 18 8 -0.010316477 0.000002230 0.002210070 19 8 0.000038741 0.000016655 -0.017279695 ------------------------------------------------------------------- Cartesian Forces: Max 0.053775790 RMS 0.013248780 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003280 at pt 67 Maximum DWI gradient std dev = 0.002283904 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 = 2.44274 # 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 -0.725463 0.708974 -0.632862 2 6 0 -0.725427 -0.708767 -0.633055 3 6 0 -1.828979 -1.408176 -0.101114 4 6 0 -2.905447 -0.704853 0.423201 5 6 0 -2.905471 0.704684 0.423414 6 6 0 -1.829032 1.408195 -0.100707 7 6 0 0.586249 1.312897 -0.875206 8 6 0 0.586324 -1.312566 -0.875543 9 1 0 -1.820052 -2.496402 -0.086633 10 1 0 -3.754100 -1.238321 0.849228 11 1 0 -3.754137 1.237996 0.849609 12 1 0 -1.820144 2.496417 -0.085917 13 1 0 1.013634 1.174283 -1.874453 14 1 0 1.013675 -1.173722 -1.874772 15 1 0 0.683000 -2.364465 -0.611185 16 1 0 0.682895 2.364734 -0.610603 17 16 0 1.682146 0.000000 0.256498 18 8 0 3.053813 0.000164 -0.187411 19 8 0 1.385170 -0.000490 1.671217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417741 0.000000 3 C 2.445982 1.410660 0.000000 4 C 2.804730 2.422433 1.388651 0.000000 5 C 2.422431 2.804739 2.428609 1.409536 0.000000 6 C 1.410661 2.445989 2.816370 2.428604 1.388651 7 C 1.464254 2.422035 3.719783 4.236640 3.774711 8 C 2.422045 1.464262 2.538221 3.774720 4.236651 9 H 3.430879 2.166200 1.088359 2.155843 3.418366 10 H 3.893738 3.413276 2.153623 1.089174 2.162581 11 H 3.413276 3.893747 3.407687 2.162582 1.089173 12 H 2.166201 3.430884 3.904632 3.418363 2.155843 13 H 2.186897 2.848031 4.230163 4.916255 4.567286 14 H 2.848067 2.186898 3.358797 4.567279 4.916277 15 H 3.380868 2.173818 2.735818 4.086713 4.833963 16 H 2.173823 3.380870 4.561133 4.833975 4.086726 17 S 2.662741 2.662717 3.799848 4.644418 4.644424 18 O 3.870886 3.870895 5.082570 6.031805 6.031792 19 O 3.204199 3.204051 3.931092 4.523612 4.523702 6 7 8 9 10 6 C 0.000000 7 C 2.538211 0.000000 8 C 3.719792 2.625464 0.000000 9 H 3.904632 4.574155 2.795441 0.000000 10 H 3.407683 5.321749 4.671148 2.489808 0.000000 11 H 2.153624 4.671140 5.321759 4.308475 2.476317 12 H 1.088359 2.795429 4.574161 4.992818 4.308474 13 H 3.358816 1.095613 2.713823 4.969911 5.997532 14 H 4.230199 2.713872 1.095612 3.602352 5.491451 15 H 4.561125 3.688098 1.088909 2.560827 4.805088 16 H 2.735825 1.088905 3.688096 5.492716 5.899156 17 S 3.799866 2.050718 2.050653 4.314529 5.606919 18 O 5.082543 2.878402 2.878418 5.477003 6.996867 19 O 3.931311 2.974479 2.974170 4.426405 5.349766 11 12 13 14 15 11 H 0.000000 12 H 2.489811 0.000000 13 H 5.491468 3.602388 0.000000 14 H 5.997556 4.969955 2.348005 0.000000 15 H 5.899139 5.492705 3.771990 1.767447 0.000000 16 H 4.805103 2.560828 1.767449 3.772030 4.729199 17 S 5.606924 4.314554 2.523252 2.523250 2.709587 18 O 6.996844 5.476954 2.896030 2.896093 3.375175 19 O 5.349894 4.426748 3.753652 3.753468 3.360176 16 17 18 19 16 H 0.000000 17 S 2.709674 0.000000 18 O 3.375134 1.441709 0.000000 19 O 3.360681 1.445553 2.497772 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1803657 0.7205493 0.6695045 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9122080442 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.404820876172E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-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=1.65D-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 -0.000325629 -0.000069098 0.008746643 2 6 -0.000326548 0.000066572 0.008745414 3 6 0.002330863 -0.000038893 -0.004492594 4 6 -0.001762985 0.002809110 -0.001689523 5 6 -0.001762957 -0.002809390 -0.001691155 6 6 0.002330789 0.000039726 -0.004493079 7 6 0.026876505 -0.020929076 0.029047334 8 6 0.026872714 0.020920875 0.029044371 9 1 0.000019754 0.000010756 -0.000133987 10 1 0.000152848 -0.000129486 0.000004225 11 1 0.000152779 0.000129457 0.000004063 12 1 0.000019706 -0.000010759 -0.000134116 13 1 -0.001343874 0.001509057 0.000247362 14 1 -0.001344048 -0.001508840 0.000246603 15 1 0.002303014 0.001749791 0.003070133 16 1 0.002303440 -0.001750764 0.003070678 17 16 -0.045256737 -0.000007964 -0.053167342 18 8 -0.010651787 0.000002108 0.001614989 19 8 -0.000587849 0.000016819 -0.018040018 ------------------------------------------------------------------- Cartesian Forces: Max 0.053167342 RMS 0.012978035 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= -0.0000932182 Current lowest Hessian eigenvalue = 0.0004008916 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 = 0.001994113 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 = 2.68702 # 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 -0.725390 0.709002 -0.628801 2 6 0 -0.725355 -0.708796 -0.628994 3 6 0 -1.827969 -1.408245 -0.103104 4 6 0 -2.906211 -0.703666 0.422358 5 6 0 -2.906235 0.703497 0.422570 6 6 0 -1.828023 1.408264 -0.102698 7 6 0 0.598121 1.303632 -0.862055 8 6 0 0.598193 -1.303305 -0.862395 9 1 0 -1.820004 -2.496403 -0.087424 10 1 0 -3.753318 -1.238998 0.849156 11 1 0 -3.753355 1.238673 0.849536 12 1 0 -1.820095 2.496418 -0.086708 13 1 0 1.007277 1.182288 -1.872750 14 1 0 1.007317 -1.181725 -1.873074 15 1 0 0.695384 -2.355169 -0.594403 16 1 0 0.695281 2.355432 -0.593818 17 16 0 1.674559 -0.000001 0.247511 18 8 0 3.050141 0.000165 -0.186977 19 8 0 1.384854 -0.000484 1.664956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417798 0.000000 3 C 2.444335 1.407675 0.000000 4 C 2.802953 2.421054 1.391096 0.000000 5 C 2.421052 2.802962 2.428671 1.407162 0.000000 6 C 1.407676 2.444342 2.816509 2.428666 1.391095 7 C 1.469583 2.419870 3.717014 4.237842 3.780335 8 C 2.419880 1.469591 2.544366 3.780344 4.237854 9 H 3.430145 2.164970 1.088300 2.157227 3.417506 10 H 3.891967 3.410953 2.154625 1.089186 2.161668 11 H 3.410953 3.891975 3.408930 2.161669 1.089186 12 H 2.164971 3.430149 3.904705 3.417503 2.157227 13 H 2.184844 2.850463 4.228608 4.913220 4.562161 14 H 2.850498 2.184845 3.350068 4.562154 4.913240 15 H 3.377711 2.174912 2.739590 4.090568 4.833356 16 H 2.174917 3.377712 4.557725 4.833367 4.090581 17 S 2.651484 2.651459 3.791277 4.637797 4.637804 18 O 3.866820 3.866830 5.078052 6.028665 6.028652 19 O 3.196533 3.196388 3.928112 4.522361 4.522450 6 7 8 9 10 6 C 0.000000 7 C 2.544355 0.000000 8 C 3.717025 2.606937 0.000000 9 H 3.904705 4.570301 2.805662 0.000000 10 H 3.408927 5.322427 4.676450 2.489167 0.000000 11 H 2.154627 4.676442 5.322437 4.308890 2.477670 12 H 1.088300 2.805650 4.570307 4.992821 4.308888 13 H 3.350086 1.097104 2.714100 4.971285 5.994552 14 H 4.228644 2.714149 1.097104 3.593142 5.484292 15 H 4.557717 3.669867 1.089809 2.569854 4.808393 16 H 2.739597 1.089805 3.669866 5.488479 5.898486 17 S 3.791297 2.022206 2.022141 4.307688 5.599905 18 O 5.078024 2.857825 2.857844 5.473671 6.992578 19 O 3.928327 2.950501 2.950200 4.423976 5.347921 11 12 13 14 15 11 H 0.000000 12 H 2.489170 0.000000 13 H 5.484309 3.593177 0.000000 14 H 5.994575 4.971328 2.364013 0.000000 15 H 5.898469 5.488469 3.774262 1.763313 0.000000 16 H 4.808408 2.569856 1.763314 3.774301 4.710601 17 S 5.599911 4.307716 2.517654 2.517651 2.685967 18 O 6.992555 5.473622 2.900438 2.900503 3.355365 19 O 5.348048 4.424313 3.749251 3.749070 3.335359 16 17 18 19 16 H 0.000000 17 S 2.686054 0.000000 18 O 3.355320 1.442570 0.000000 19 O 3.335853 1.446748 2.490550 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1980717 0.7226629 0.6708469 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2650086721 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.462416313373E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-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 0.000716942 0.000223921 0.009010466 2 6 0.000715997 -0.000226526 0.009009057 3 6 0.002062404 -0.000268246 -0.004202419 4 6 -0.001572830 0.002362571 -0.002009847 5 6 -0.001572874 -0.002362744 -0.002011340 6 6 0.002062303 0.000269005 -0.004202810 7 6 0.024995178 -0.019558531 0.028291562 8 6 0.024990894 0.019549377 0.028287610 9 1 -0.000000534 -0.000011455 -0.000157035 10 1 0.000134577 -0.000120178 -0.000031270 11 1 0.000134508 0.000120151 -0.000031429 12 1 -0.000000577 0.000011463 -0.000157142 13 1 -0.001047416 0.001450100 0.000531998 14 1 -0.001047568 -0.001449941 0.000531202 15 1 0.002251458 0.001666583 0.003095424 16 1 0.002251963 -0.001667663 0.003096089 17 16 -0.043066639 -0.000006661 -0.051502552 18 8 -0.010742392 0.000001980 0.000902773 19 8 -0.001265393 0.000016794 -0.018450335 ------------------------------------------------------------------- Cartesian Forces: Max 0.051502552 RMS 0.012463066 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 = 0.000002659 at pt 67 Maximum DWI gradient std dev = 0.001786094 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 = 2.93130 # 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 -0.724841 0.709147 -0.624424 2 6 0 -0.724806 -0.708941 -0.624618 3 6 0 -1.827032 -1.408420 -0.105043 4 6 0 -2.906917 -0.702631 0.421318 5 6 0 -2.906941 0.702462 0.421529 6 6 0 -1.827085 1.408440 -0.104637 7 6 0 0.609607 1.294676 -0.848714 8 6 0 0.609677 -1.294353 -0.849055 9 1 0 -1.820058 -2.496523 -0.088395 10 1 0 -3.752610 -1.239646 0.848854 11 1 0 -3.752648 1.239321 0.849234 12 1 0 -1.820150 2.496537 -0.087681 13 1 0 1.002232 1.190399 -1.869443 14 1 0 1.002271 -1.189835 -1.869772 15 1 0 0.707956 -2.345986 -0.576730 16 1 0 0.707856 2.346243 -0.576141 17 16 0 1.667053 -0.000002 0.238450 18 8 0 3.046293 0.000166 -0.186796 19 8 0 1.384271 -0.000478 1.658291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418088 0.000000 3 C 2.443086 1.405037 0.000000 4 C 2.801454 2.419840 1.393322 0.000000 5 C 2.419839 2.801463 2.428849 1.405093 0.000000 6 C 1.405038 2.443093 2.816861 2.428844 1.393321 7 C 1.474416 2.417717 3.714429 4.238885 3.785543 8 C 2.417728 1.474424 2.550316 3.785553 4.238898 9 H 3.429744 2.163922 1.088252 2.158498 3.416846 10 H 3.890466 3.408866 2.155518 1.089206 2.160913 11 H 3.408866 3.890474 3.410158 2.160914 1.089206 12 H 2.163923 3.429748 3.905003 3.416843 2.158498 13 H 2.182764 2.853023 4.227493 4.910457 4.557221 14 H 2.853058 2.182765 3.341705 4.557214 4.910476 15 H 3.374762 2.176010 2.743662 4.094389 4.832912 16 H 2.176014 3.374762 4.554677 4.832922 4.094401 17 S 2.639811 2.639787 3.782891 4.631234 4.631241 18 O 3.862076 3.862086 5.073470 6.025316 6.025303 19 O 3.187901 3.187758 3.924808 4.520776 4.520863 6 7 8 9 10 6 C 0.000000 7 C 2.550306 0.000000 8 C 3.714439 2.589029 0.000000 9 H 3.905003 4.566677 2.815569 0.000000 10 H 3.410154 5.322918 4.681393 2.488561 0.000000 11 H 2.155519 4.681384 5.322929 4.309359 2.478966 12 H 1.088252 2.815557 4.566684 4.993060 4.309358 13 H 3.341723 1.098597 2.714642 4.973011 5.991893 14 H 4.227527 2.714689 1.098597 3.584170 5.477436 15 H 4.554671 3.652132 1.090758 2.579145 4.811750 16 H 2.743669 1.090753 3.652131 5.484581 5.897879 17 S 3.782912 1.994069 1.994006 4.301092 5.593037 18 O 5.073441 2.837487 2.837510 5.470330 6.988190 19 O 3.925019 2.926192 2.925901 4.421412 5.345866 11 12 13 14 15 11 H 0.000000 12 H 2.488564 0.000000 13 H 5.477452 3.584203 0.000000 14 H 5.991914 4.973052 2.380234 0.000000 15 H 5.897863 5.484572 3.776734 1.759336 0.000000 16 H 4.811764 2.579147 1.759336 3.776772 4.692229 17 S 5.593044 4.301123 2.510430 2.510426 2.662335 18 O 6.988166 5.470281 2.902782 2.902850 3.335311 19 O 5.345991 4.421744 3.742866 3.742689 3.309703 16 17 18 19 16 H 0.000000 17 S 2.662421 0.000000 18 O 3.335259 1.443308 0.000000 19 O 3.310184 1.447727 2.483277 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2160585 0.7248628 0.6721825 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6291409748 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517191190330E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.63D-03 Max=4.36D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.88D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.93D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.34D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.82D-06 Max=3.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.80D-07 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.59D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.49D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001620648 0.000401902 0.009197041 2 6 0.001619653 -0.000404603 0.009195461 3 6 0.001821428 -0.000463648 -0.003858845 4 6 -0.001361563 0.001929422 -0.002325965 5 6 -0.001361664 -0.001929486 -0.002327335 6 6 0.001821333 0.000464318 -0.003859145 7 6 0.022736716 -0.017653467 0.027039130 8 6 0.022732015 0.017643550 0.027034099 9 1 -0.000017379 -0.000030584 -0.000182776 10 1 0.000112452 -0.000107342 -0.000074284 11 1 0.000112381 0.000107324 -0.000074441 12 1 -0.000017416 0.000030598 -0.000182861 13 1 -0.000765886 0.001400061 0.000759673 14 1 -0.000766034 -0.001399956 0.000758823 15 1 0.002146449 0.001543581 0.003080625 16 1 0.002147018 -0.001544749 0.003081411 17 16 -0.040023613 -0.000005371 -0.048857325 18 8 -0.010583254 0.000001853 0.000088141 19 8 -0.001973283 0.000016596 -0.018491426 ------------------------------------------------------------------- Cartesian Forces: Max 0.048857325 RMS 0.011726608 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002475 at pt 29 Maximum DWI gradient std dev = 0.001652113 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 = 3.17557 # 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 -0.723824 0.709372 -0.619656 2 6 0 -0.723789 -0.709168 -0.619850 3 6 0 -1.826143 -1.408700 -0.106934 4 6 0 -2.907562 -0.701738 0.420042 5 6 0 -2.907586 0.701569 0.420252 6 6 0 -1.826197 1.408720 -0.106528 7 6 0 0.620676 1.286177 -0.835175 8 6 0 0.620744 -1.285859 -0.835520 9 1 0 -1.820209 -2.496757 -0.089601 10 1 0 -3.751999 -1.240253 0.848244 11 1 0 -3.752037 1.239928 0.848623 12 1 0 -1.820301 2.496772 -0.088886 13 1 0 0.998440 1.198843 -1.864649 14 1 0 0.998478 -1.198279 -1.864983 15 1 0 0.720633 -2.337010 -0.557993 16 1 0 0.720537 2.337259 -0.557399 17 16 0 1.659670 -0.000003 0.229334 18 8 0 3.042277 0.000166 -0.186935 19 8 0 1.383370 -0.000471 1.651202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418539 0.000000 3 C 2.442175 1.402716 0.000000 4 C 2.800163 2.418738 1.395337 0.000000 5 C 2.418737 2.800171 2.429131 1.403307 0.000000 6 C 1.402717 2.442181 2.817419 2.429127 1.395336 7 C 1.478795 2.415647 3.712091 4.239792 3.790317 8 C 2.415659 1.478802 2.556009 3.790327 4.239805 9 H 3.429618 2.163048 1.088212 2.159668 3.416377 10 H 3.889165 3.406964 2.156307 1.089233 2.160297 11 H 3.406964 3.889173 3.411361 2.160297 1.089233 12 H 2.163048 3.429622 3.905518 3.416374 2.159668 13 H 2.180776 2.855889 4.226951 4.908042 4.552482 14 H 2.855923 2.180777 3.333691 4.552476 4.908061 15 H 3.372046 2.177166 2.747960 4.098105 4.832587 16 H 2.177170 3.372046 4.552000 4.832597 4.098117 17 S 2.627744 2.627719 3.774705 4.624761 4.624768 18 O 3.856649 3.856660 5.068809 6.021767 6.021754 19 O 3.178197 3.178058 3.921113 4.518808 4.518894 6 7 8 9 10 6 C 0.000000 7 C 2.555999 0.000000 8 C 3.712102 2.572036 0.000000 9 H 3.905518 4.563374 2.825052 0.000000 10 H 3.411357 5.323254 4.685938 2.488005 0.000000 11 H 2.156308 4.685930 5.323265 4.309877 2.480181 12 H 1.088211 2.825041 4.563382 4.993529 4.309875 13 H 3.333708 1.100067 2.715789 4.975242 5.989628 14 H 4.226984 2.715835 1.100067 3.575335 5.470867 15 H 4.551994 3.635148 1.091749 2.588587 4.815061 16 H 2.747967 1.091745 3.635147 5.481052 5.897287 17 S 3.774728 1.966455 1.966394 4.294771 5.586361 18 O 5.068780 2.817479 2.817507 5.466980 6.983725 19 O 3.921321 2.901592 2.901311 4.418682 5.343577 11 12 13 14 15 11 H 0.000000 12 H 2.488008 0.000000 13 H 5.470883 3.575367 0.000000 14 H 5.989649 4.975282 2.397123 0.000000 15 H 5.897272 5.481044 3.779786 1.755599 0.000000 16 H 4.815075 2.588591 1.755598 3.779823 4.674269 17 S 5.586369 4.294804 2.501844 2.501840 2.638802 18 O 6.983702 5.466929 2.903243 2.903314 3.315133 19 O 5.343700 4.419009 3.734667 3.734493 3.283165 16 17 18 19 16 H 0.000000 17 S 2.638885 0.000000 18 O 3.315076 1.443912 0.000000 19 O 3.283634 1.448465 2.476029 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2342659 0.7271538 0.6735039 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0032954280 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_2.chk" B after Tr= 0.000195 0.000000 0.000465 Rot= 1.000000 0.000000 0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.568273403986E-01 A.U. after 14 cycles NFock= 13 Conv=0.56D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.54D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.61D-04 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.33D-05 Max=6.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.21D-05 Max=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.54D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.10D-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 0.002364694 0.000492757 0.009299511 2 6 0.002363627 -0.000495574 0.009297752 3 6 0.001614296 -0.000618314 -0.003473599 4 6 -0.001142424 0.001527754 -0.002629828 5 6 -0.001142567 -0.001527705 -0.002631091 6 6 0.001614239 0.000618876 -0.003473813 7 6 0.020166542 -0.015267483 0.025325158 8 6 0.020161531 0.015257047 0.025319004 9 1 -0.000030550 -0.000046046 -0.000209850 10 1 0.000086748 -0.000091772 -0.000124450 11 1 0.000086675 0.000091767 -0.000124608 12 1 -0.000030580 0.000046067 -0.000209914 13 1 -0.000515817 0.001366025 0.000925188 14 1 -0.000515981 -0.001365968 0.000924271 15 1 0.001990075 0.001384748 0.003026426 16 1 0.001990689 -0.001385985 0.003027330 17 16 -0.036201930 -0.000004150 -0.045310364 18 8 -0.010170302 0.000001727 -0.000812643 19 8 -0.002688965 0.000016229 -0.018144480 ------------------------------------------------------------------- Cartesian Forces: Max 0.045310364 RMS 0.010791211 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 = 0.001592476 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 = 3.41984 # 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 -0.722334 0.709652 -0.614402 2 6 0 -0.722300 -0.709450 -0.614597 3 6 0 -1.825279 -1.409081 -0.108777 4 6 0 -2.908147 -0.700975 0.418477 5 6 0 -2.908171 0.700806 0.418687 6 6 0 -1.825332 1.409101 -0.108372 7 6 0 0.631279 1.278329 -0.821433 8 6 0 0.631344 -1.278018 -0.821781 9 1 0 -1.820449 -2.497104 -0.091103 10 1 0 -3.751513 -1.240807 0.847215 11 1 0 -3.751552 1.240481 0.847593 12 1 0 -1.820542 2.497120 -0.090389 13 1 0 0.995809 1.207939 -1.858466 14 1 0 0.995846 -1.207375 -1.858806 15 1 0 0.733302 -2.328359 -0.537963 16 1 0 0.733210 2.328600 -0.537363 17 16 0 1.652466 -0.000004 0.220185 18 8 0 3.038107 0.000167 -0.187484 19 8 0 1.382082 -0.000465 1.643668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419102 0.000000 3 C 2.441551 1.400678 0.000000 4 C 2.799015 2.417693 1.397145 0.000000 5 C 2.417692 2.799023 2.429506 1.401782 0.000000 6 C 1.400678 2.441557 2.818182 2.429502 1.397144 7 C 1.482742 2.413758 3.710085 4.240585 3.794620 8 C 2.413770 1.482750 2.561357 3.794630 4.240598 9 H 3.429721 2.162334 1.088178 2.160749 3.416088 10 H 3.887999 3.405197 2.156992 1.089266 2.159797 11 H 3.405197 3.888007 3.412528 2.159798 1.089266 12 H 2.162334 3.429726 3.906246 3.416085 2.160749 13 H 2.178991 2.859281 4.227143 4.906047 4.547930 14 H 2.859314 2.178993 3.325963 4.547924 4.906065 15 H 3.369604 2.178421 2.752382 4.101622 4.832323 16 H 2.178425 3.369603 4.549704 4.832332 4.101634 17 S 2.615305 2.615280 3.766752 4.618427 4.618435 18 O 3.850525 3.850538 5.064059 6.018033 6.018020 19 O 3.167288 3.167151 3.916941 4.516400 4.516484 6 7 8 9 10 6 C 0.000000 7 C 2.561347 0.000000 8 C 3.710097 2.556347 0.000000 9 H 3.906247 4.560511 2.833964 0.000000 10 H 3.412525 5.323467 4.690029 2.487515 0.000000 11 H 2.156993 4.690020 5.323479 4.310435 2.481288 12 H 1.088178 2.833955 4.560520 4.994224 4.310434 13 H 3.325979 1.101487 2.718002 4.978175 5.987832 14 H 4.227175 2.718046 1.101487 3.566468 5.464529 15 H 4.549700 3.619249 1.092778 2.598039 4.818200 16 H 2.752390 1.092774 3.619249 5.477933 5.896648 17 S 3.766776 1.939568 1.939511 4.288771 5.579941 18 O 5.064030 2.797929 2.797963 5.463627 6.979223 19 O 3.917145 2.876759 2.876489 4.415750 5.341028 11 12 13 14 15 11 H 0.000000 12 H 2.487519 0.000000 13 H 5.464544 3.566499 0.000000 14 H 5.987852 4.978214 2.415314 0.000000 15 H 5.896634 5.477927 3.783919 1.752188 0.000000 16 H 4.818214 2.598044 1.752185 3.783954 4.656959 17 S 5.579950 4.288807 2.492211 2.492208 2.615510 18 O 6.979200 5.463576 2.902047 2.902121 3.294996 19 O 5.341149 4.416070 3.724834 3.724666 3.255691 16 17 18 19 16 H 0.000000 17 S 2.615589 0.000000 18 O 3.294930 1.444367 0.000000 19 O 3.256144 1.448935 2.468914 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2526027 0.7295415 0.6748002 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3855259199 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.614901340307E-01 A.U. after 14 cycles NFock= 13 Conv=0.53D-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 0.002936502 0.000522155 0.009304857 2 6 0.002935351 -0.000525103 0.009302911 3 6 0.001441596 -0.000728207 -0.003054604 4 6 -0.000929337 0.001169518 -0.002912887 5 6 -0.000929509 -0.001169353 -0.002914070 6 6 0.001441613 0.000728642 -0.003054735 7 6 0.017348383 -0.012471823 0.023190855 8 6 0.017343205 0.012461172 0.023183611 9 1 -0.000040150 -0.000057426 -0.000236453 10 1 0.000057459 -0.000074293 -0.000181244 11 1 0.000057385 0.000074305 -0.000181407 12 1 -0.000040169 0.000057452 -0.000236497 13 1 -0.000309837 0.001351582 0.001027451 14 1 -0.000310029 -0.001351563 0.001026463 15 1 0.001784963 0.001195123 0.002932340 16 1 0.001785597 -0.001196399 0.002933351 17 16 -0.031686462 -0.000003065 -0.040957593 18 8 -0.009501096 0.000001598 -0.001779986 19 8 -0.003385466 0.000015687 -0.017392362 ------------------------------------------------------------------- Cartesian Forces: Max 0.040957593 RMS 0.009684185 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 = 0.001616153 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 = 3.66409 # 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 -0.720354 0.709973 -0.608539 2 6 0 -0.720320 -0.709773 -0.608736 3 6 0 -1.824409 -1.409564 -0.110570 4 6 0 -2.908674 -0.700331 0.416551 5 6 0 -2.908698 0.700162 0.416761 6 6 0 -1.824463 1.409584 -0.110164 7 6 0 0.641332 1.271397 -0.807484 8 6 0 0.641393 -1.271092 -0.807837 9 1 0 -1.820780 -2.497565 -0.092980 10 1 0 -3.751203 -1.241291 0.845608 11 1 0 -3.751242 1.240966 0.845984 12 1 0 -1.820872 2.497580 -0.092266 13 1 0 0.994201 1.218117 -1.850971 14 1 0 0.994236 -1.217553 -1.851319 15 1 0 0.745796 -2.320197 -0.516352 16 1 0 0.745708 2.320428 -0.515743 17 16 0 1.645527 -0.000004 0.211037 18 8 0 3.033807 0.000168 -0.188572 19 8 0 1.380316 -0.000457 1.635670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419746 0.000000 3 C 2.441178 1.398888 0.000000 4 C 2.797948 2.416649 1.398749 0.000000 5 C 2.416648 2.797956 2.429959 1.400493 0.000000 6 C 1.398888 2.441184 2.819148 2.429956 1.398748 7 C 1.486258 2.412184 3.708519 4.241286 3.798394 8 C 2.412197 1.486265 2.566230 3.798404 4.241301 9 H 3.430020 2.161762 1.088149 2.161755 3.415971 10 H 3.886904 3.403509 2.157574 1.089304 2.159390 11 H 3.403509 3.886912 3.413648 2.159391 1.089304 12 H 2.161762 3.430025 3.907188 3.415969 2.161755 13 H 2.177509 2.863476 4.228270 4.904542 4.543513 14 H 2.863508 2.177512 3.318409 4.543507 4.904560 15 H 3.367495 2.179792 2.756785 4.104804 4.832038 16 H 2.179797 3.367492 4.547802 4.832046 4.104816 17 S 2.602531 2.602506 3.759089 4.612314 4.612323 18 O 3.843685 3.843699 5.059218 6.014145 6.014132 19 O 3.154996 3.154863 3.912186 4.513480 4.513563 6 7 8 9 10 6 C 0.000000 7 C 2.566222 0.000000 8 C 3.708533 2.542489 0.000000 9 H 3.907189 4.558243 2.842104 0.000000 10 H 3.413645 5.323596 4.693578 2.487108 0.000000 11 H 2.157575 4.693569 5.323609 4.311027 2.482258 12 H 1.088149 2.842096 4.558254 4.995145 4.311026 13 H 3.318423 1.102824 2.721905 4.982062 5.986576 14 H 4.228301 2.721948 1.102823 3.557317 5.458312 15 H 4.547799 3.604887 1.093839 2.607300 4.820992 16 H 2.756793 1.093835 3.604888 5.475276 5.895874 17 S 3.759115 1.913702 1.913650 4.283167 5.573883 18 O 5.059188 2.779031 2.779071 5.460295 6.974748 19 O 3.912386 2.851792 2.851534 4.412572 5.338198 11 12 13 14 15 11 H 0.000000 12 H 2.487111 0.000000 13 H 5.458326 3.557345 0.000000 14 H 5.986596 4.982099 2.435670 0.000000 15 H 5.895862 5.475272 3.789799 1.749195 0.000000 16 H 4.821007 2.607307 1.749192 3.789833 4.640624 17 S 5.573894 4.283205 2.481920 2.481918 2.592663 18 O 6.974724 5.460243 2.899477 2.899555 3.275137 19 O 5.338317 4.412886 3.713580 3.713418 3.227229 16 17 18 19 16 H 0.000000 17 S 2.592738 0.000000 18 O 3.275064 1.444648 0.000000 19 O 3.227664 1.449109 2.462091 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2709235 0.7320304 0.6760538 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7726715734 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.656460235750E-01 A.U. after 14 cycles NFock= 13 Conv=0.56D-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=8.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.25D-07 Max=1.77D-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 0.003327087 0.000511139 0.009194246 2 6 0.003325854 -0.000514222 0.009192107 3 6 0.001298940 -0.000790883 -0.002607555 4 6 -0.000737791 0.000862015 -0.003165517 5 6 -0.000737972 -0.000861736 -0.003166635 6 6 0.001299067 0.000791169 -0.002607599 7 6 0.014359009 -0.009371208 0.020695385 8 6 0.014353854 0.009360717 0.020687175 9 1 -0.000046449 -0.000064379 -0.000260139 10 1 0.000024347 -0.000055803 -0.000243788 11 1 0.000024274 0.000055836 -0.000243958 12 1 -0.000046451 0.000064408 -0.000260161 13 1 -0.000156980 0.001356201 0.001068746 14 1 -0.000157203 -0.001356206 0.001067689 15 1 0.001535074 0.000981980 0.002796809 16 1 0.001535698 -0.000983265 0.002797914 17 16 -0.026594898 -0.000002188 -0.035932713 18 8 -0.008577771 0.000001459 -0.002787877 19 8 -0.004027688 0.000014966 -0.016224130 ------------------------------------------------------------------- Cartesian Forces: Max 0.035932713 RMS 0.008444112 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 = 0.000001966 at pt 33 Maximum DWI gradient std dev = 0.001738697 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 = 3.90830 # 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 -0.717853 0.710326 -0.601917 2 6 0 -0.717820 -0.710128 -0.602116 3 6 0 -1.823505 -1.410149 -0.112299 4 6 0 -2.909155 -0.699793 0.414163 5 6 0 -2.909179 0.699625 0.414372 6 6 0 -1.823558 1.410169 -0.111893 7 6 0 0.650694 1.265737 -0.793347 8 6 0 0.650752 -1.265440 -0.793706 9 1 0 -1.821203 -2.498138 -0.095323 10 1 0 -3.751152 -1.241688 0.843192 11 1 0 -3.751192 1.241364 0.843567 12 1 0 -1.821295 2.498153 -0.094610 13 1 0 0.993418 1.229952 -1.842225 14 1 0 0.993451 -1.229387 -1.842581 15 1 0 0.757841 -2.312750 -0.492820 16 1 0 0.757759 2.312971 -0.492201 17 16 0 1.638991 -0.000005 0.201950 18 8 0 3.029428 0.000168 -0.190380 19 8 0 1.377956 -0.000449 1.627213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420453 0.000000 3 C 2.441025 1.397315 0.000000 4 C 2.796902 2.415549 1.400144 0.000000 5 C 2.415548 2.796910 2.430476 1.399418 0.000000 6 C 1.397315 2.441031 2.820318 2.430473 1.400143 7 C 1.489311 2.411108 3.707540 4.241923 3.801548 8 C 2.411122 1.489318 2.570448 3.801558 4.241938 9 H 3.430489 2.161313 1.088124 2.162697 3.416016 10 H 3.885821 3.401849 2.158047 1.089346 2.159051 11 H 3.401849 3.885828 3.414700 2.159052 1.089346 12 H 2.161313 3.430493 3.908343 3.416014 2.162697 13 H 2.176424 2.868817 4.230582 4.903598 4.539134 14 H 2.868849 2.176427 3.310859 4.539130 4.903616 15 H 3.365793 2.181266 2.760947 4.107445 4.831608 16 H 2.181270 3.365789 4.546302 4.831614 4.107456 17 S 2.589495 2.589470 3.751818 4.606557 4.606567 18 O 3.836117 3.836133 5.054309 6.010173 6.010159 19 O 3.141120 3.140991 3.906725 4.509976 4.510057 6 7 8 9 10 6 C 0.000000 7 C 2.570440 0.000000 8 C 3.707555 2.531177 0.000000 9 H 3.908343 4.556782 2.849183 0.000000 10 H 3.414697 5.323691 4.696462 2.486801 0.000000 11 H 2.158048 4.696454 5.323705 4.311640 2.483052 12 H 1.088124 2.849178 4.556796 4.996291 4.311640 13 H 3.310873 1.104031 2.728331 4.987224 5.985934 14 H 4.230613 2.728373 1.104030 3.547522 5.452044 15 H 4.546301 3.592683 1.094924 2.616073 4.823185 16 H 2.760957 1.094920 3.592684 5.473145 5.894841 17 S 3.751845 1.889298 1.889252 4.278081 5.568358 18 O 5.054279 2.761088 2.761135 5.457031 6.970419 19 O 3.906920 2.826879 2.826636 4.409103 5.335082 11 12 13 14 15 11 H 0.000000 12 H 2.486805 0.000000 13 H 5.452057 3.547549 0.000000 14 H 5.985953 4.987260 2.459339 0.000000 15 H 5.894831 5.473144 3.798306 1.746724 0.000000 16 H 4.823200 2.616083 1.746719 3.798339 4.625721 17 S 5.568370 4.278121 2.471479 2.471479 2.570588 18 O 6.970395 5.456978 2.895910 2.895993 3.255944 19 O 5.335199 4.409409 3.701182 3.701027 3.197783 16 17 18 19 16 H 0.000000 17 S 2.570656 0.000000 18 O 3.255861 1.444727 0.000000 19 O 3.198198 1.448970 2.455810 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2889879 0.7346184 0.6772354 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1592956654 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.692552025052E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-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=2.90D-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 0.003528599 0.000475338 0.008943880 2 6 0.003527309 -0.000478549 0.008941567 3 6 0.001177433 -0.000804852 -0.002138142 4 6 -0.000586305 0.000609012 -0.003376239 5 6 -0.000586486 -0.000608622 -0.003377311 6 6 0.001177702 0.000804965 -0.002138084 7 6 0.011306084 -0.006127556 0.017932889 8 6 0.011301183 0.006117665 0.017923958 9 1 -0.000049736 -0.000066603 -0.000277562 10 1 -0.000012823 -0.000037321 -0.000310449 11 1 -0.000012893 0.000037378 -0.000310629 12 1 -0.000049717 0.000066634 -0.000277566 13 1 -0.000062228 0.001374126 0.001054822 14 1 -0.000062478 -0.001374135 0.001053711 15 1 0.001247787 0.000756328 0.002617839 16 1 0.001248371 -0.000757583 0.002619015 17 16 -0.021109862 -0.000001581 -0.030436022 18 8 -0.007415068 0.000001292 -0.003798445 19 8 -0.004566871 0.000014064 -0.014647231 ------------------------------------------------------------------- Cartesian Forces: Max 0.030436022 RMS 0.007129435 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 = 0.000001711 at pt 33 Maximum DWI gradient std dev = 0.001979507 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24414 NET REACTION COORDINATE UP TO THIS POINT = 4.15245 # 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 -0.714802 0.710704 -0.594379 2 6 0 -0.714771 -0.710508 -0.594580 3 6 0 -1.822538 -1.410832 -0.113929 4 6 0 -2.909619 -0.699352 0.411181 5 6 0 -2.909644 0.699184 0.411389 6 6 0 -1.822592 1.410853 -0.113524 7 6 0 0.659149 1.261819 -0.779086 8 6 0 0.659202 -1.261531 -0.779454 9 1 0 -1.821723 -2.498818 -0.098219 10 1 0 -3.751495 -1.241973 0.839642 11 1 0 -3.751536 1.241649 0.840014 12 1 0 -1.821815 2.498834 -0.097505 13 1 0 0.993164 1.244147 -1.832299 14 1 0 0.993194 -1.243582 -1.832667 15 1 0 0.768991 -2.306335 -0.467056 16 1 0 0.768915 2.306543 -0.466425 17 16 0 1.633071 -0.000005 0.193029 18 8 0 3.025073 0.000169 -0.193159 19 8 0 1.374868 -0.000441 1.618359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421212 0.000000 3 C 2.441071 1.395932 0.000000 4 C 2.795824 2.414340 1.401318 0.000000 5 C 2.414339 2.795831 2.431034 1.398536 0.000000 6 C 1.395933 2.441077 2.821685 2.431030 1.401317 7 C 1.491840 2.410762 3.707327 4.242527 3.803955 8 C 2.410778 1.491847 2.573762 3.803964 4.242543 9 H 3.431104 2.160965 1.088099 2.163582 3.416209 10 H 3.884697 3.400168 2.158399 1.089391 2.158751 11 H 3.400168 3.884704 3.415655 2.158751 1.089390 12 H 2.160965 3.431109 3.909701 3.416207 2.163582 13 H 2.175811 2.875703 4.234369 4.903275 4.534647 14 H 2.875733 2.175815 3.303086 4.534644 4.903292 15 H 3.364577 2.182768 2.764534 4.109242 4.830856 16 H 2.182772 3.364572 4.545191 4.830860 4.109253 17 S 2.576359 2.576335 3.745115 4.601381 4.601392 18 O 3.827859 3.827876 5.049410 6.006258 6.006244 19 O 3.125485 3.125361 3.900440 4.505839 4.505918 6 7 8 9 10 6 C 0.000000 7 C 2.573756 0.000000 8 C 3.707344 2.523350 0.000000 9 H 3.909701 4.556391 2.854812 0.000000 10 H 3.415652 5.323818 4.698522 2.486617 0.000000 11 H 2.158400 4.698514 5.323833 4.312257 2.483623 12 H 1.088099 2.854810 4.556407 4.997652 4.312256 13 H 3.303098 1.105050 2.738327 4.994037 5.985971 14 H 4.234398 2.738367 1.105048 3.536620 5.445486 15 H 4.545192 3.583456 1.096021 2.623907 4.824430 16 H 2.764544 1.096017 3.583458 5.471606 5.893377 17 S 3.745143 1.867012 1.866973 4.273697 5.563645 18 O 5.049379 2.744571 2.744626 5.453933 6.966454 19 O 3.900630 2.802373 2.802147 4.405306 5.331736 11 12 13 14 15 11 H 0.000000 12 H 2.486620 0.000000 13 H 5.445497 3.536644 0.000000 14 H 5.985989 4.994070 2.487729 0.000000 15 H 5.893369 5.471608 3.810520 1.744879 0.000000 16 H 4.824444 2.623920 1.744874 3.810552 4.612879 17 S 5.563658 4.273739 2.461574 2.461578 2.549805 18 O 6.966431 5.453879 2.891871 2.891960 3.238038 19 O 5.331850 4.405604 3.688053 3.687906 3.167522 16 17 18 19 16 H 0.000000 17 S 2.549865 0.000000 18 O 3.237945 1.444580 0.000000 19 O 3.167914 1.448528 2.450464 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3064025 0.7372847 0.6782972 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5360099009 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.723099004355E-01 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.26D-03 Max=3.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.79D-04 Max=7.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.29D-05 Max=3.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.57D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.81D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.31D-07 Max=5.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.09D-07 Max=1.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.47D-08 Max=2.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.29D-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 0.003535137 0.000424749 0.008529051 2 6 0.003533834 -0.000428046 0.008526610 3 6 0.001063620 -0.000769870 -0.001655545 4 6 -0.000497029 0.000411137 -0.003531642 5 6 -0.000497188 -0.000410646 -0.003532676 6 6 0.001064046 0.000769793 -0.001655369 7 6 0.008347845 -0.002986508 0.015053873 8 6 0.008343464 0.002977681 0.015044610 9 1 -0.000050171 -0.000063897 -0.000284229 10 1 -0.000053850 -0.000020085 -0.000378136 11 1 -0.000053916 0.000020168 -0.000378326 12 1 -0.000050128 0.000063925 -0.000284213 13 1 -0.000024808 0.001392673 0.000995790 14 1 -0.000025068 -0.001392658 0.000994648 15 1 0.000937578 0.000534973 0.002394997 16 1 0.000938086 -0.000536160 0.002396210 17 16 -0.015520777 -0.000001291 -0.024769360 18 8 -0.006056219 0.000001078 -0.004754180 19 8 -0.004934457 0.000012984 -0.012712110 ------------------------------------------------------------------- Cartesian Forces: Max 0.024769360 RMS 0.005826945 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 = 0.002351029 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 = 4.39647 # 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 -0.711215 0.711100 -0.585819 2 6 0 -0.711185 -0.710908 -0.586022 3 6 0 -1.821498 -1.411597 -0.115392 4 6 0 -2.910131 -0.698997 0.407460 5 6 0 -2.910156 0.698829 0.407667 6 6 0 -1.821550 1.411618 -0.114986 7 6 0 0.666398 1.260160 -0.764861 8 6 0 0.666447 -1.259879 -0.765238 9 1 0 -1.822341 -2.499585 -0.101694 10 1 0 -3.752439 -1.242121 0.834544 11 1 0 -3.752481 1.241799 0.834915 12 1 0 -1.822432 2.499602 -0.100980 13 1 0 0.993019 1.261393 -1.821331 14 1 0 0.993046 -1.260827 -1.821712 15 1 0 0.778586 -2.301329 -0.438970 16 1 0 0.778516 2.301523 -0.438323 17 16 0 1.628071 -0.000006 0.184457 18 8 0 3.020934 0.000170 -0.197208 19 8 0 1.370956 -0.000431 1.609297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422008 0.000000 3 C 2.441285 1.394723 0.000000 4 C 2.794675 2.412989 1.402247 0.000000 5 C 2.412987 2.794683 2.431598 1.397825 0.000000 6 C 1.394724 2.441291 2.823215 2.431594 1.402247 7 C 1.493767 2.411395 3.708061 4.243135 3.805477 8 C 2.411411 1.493773 2.575886 3.805486 4.243152 9 H 3.431833 2.160696 1.088075 2.164404 3.416525 10 H 3.883497 3.398445 2.158619 1.089435 2.158461 11 H 3.398444 3.883504 3.416473 2.158461 1.089435 12 H 2.160697 3.431837 3.911226 3.416523 2.164405 13 H 2.175712 2.884487 4.239883 4.903592 4.529865 14 H 2.884516 2.175717 3.294831 4.529862 4.903608 15 H 3.363896 2.184143 2.767085 4.109811 4.829551 16 H 2.184147 3.363891 4.544405 4.829553 4.109821 17 S 2.563446 2.563424 3.739255 4.597130 4.597141 18 O 3.819081 3.819100 5.044693 6.002666 6.002652 19 O 3.108093 3.107976 3.893290 4.501124 4.501200 6 7 8 9 10 6 C 0.000000 7 C 2.575881 0.000000 8 C 3.708080 2.520039 0.000000 9 H 3.911226 4.557334 2.858536 0.000000 10 H 3.416471 5.324061 4.699593 2.486572 0.000000 11 H 2.158620 4.699586 5.324078 4.312845 2.483920 12 H 1.088074 2.858536 4.557352 4.999187 4.312844 13 H 3.294841 1.105808 2.752961 5.002835 5.986704 14 H 4.239909 2.753000 1.105805 3.524115 5.438352 15 H 4.544408 3.578127 1.097106 2.630187 4.824308 16 H 2.767096 1.097102 3.578130 5.470687 5.891278 17 S 3.739283 1.847712 1.847681 4.270261 5.560158 18 O 5.044661 2.730137 2.730200 5.451166 6.963217 19 O 3.893473 2.778870 2.778661 4.401183 5.328341 11 12 13 14 15 11 H 0.000000 12 H 2.486575 0.000000 13 H 5.438363 3.524135 0.000000 14 H 5.986721 5.002865 2.522220 0.000000 15 H 5.891273 5.470691 3.827517 1.743735 0.000000 16 H 4.824322 2.630203 1.743729 3.827548 4.602851 17 S 5.560172 4.270303 2.453080 2.453089 2.531081 18 O 6.963194 5.451112 2.888062 2.888159 3.222339 19 O 5.328453 4.401470 3.674812 3.674675 3.136945 16 17 18 19 16 H 0.000000 17 S 2.531133 0.000000 18 O 3.222236 1.444207 0.000000 19 O 3.137312 1.447852 2.446607 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3225860 0.7399676 0.6791667 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8879280482 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_2.chk" B after Tr= 0.000160 0.000000 0.000660 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748447115576E-01 A.U. after 14 cycles NFock= 13 Conv=0.54D-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=1.70D-06 Max=2.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.08D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.04D-07 Max=1.63D-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 0.003349729 0.000364775 0.007936258 2 6 0.003348475 -0.000368081 0.007933779 3 6 0.000940630 -0.000689061 -0.001177455 4 6 -0.000493121 0.000265811 -0.003618427 5 6 -0.000493249 -0.000265241 -0.003619408 6 6 0.000941201 0.000688785 -0.001177147 7 6 0.005698542 -0.000280030 0.012276952 8 6 0.005694925 0.000272667 0.012267857 9 1 -0.000047732 -0.000056417 -0.000274872 10 1 -0.000097294 -0.000005550 -0.000441499 11 1 -0.000097353 0.000005660 -0.000441696 12 1 -0.000047663 0.000056438 -0.000274837 13 1 -0.000035058 0.001391635 0.000907000 14 1 -0.000035305 -0.001391569 0.000905863 15 1 0.000630434 0.000340865 0.002133693 16 1 0.000630835 -0.000341950 0.002134900 17 16 -0.010249508 -0.000001281 -0.019349868 18 8 -0.004596224 0.000000789 -0.005572358 19 8 -0.005042264 0.000011754 -0.010548737 ------------------------------------------------------------------- Cartesian Forces: Max 0.019349868 RMS 0.004648714 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 = 0.000000901 at pt 33 Maximum DWI gradient std dev = 0.002843477 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 = 4.64035 # 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 -0.707204 0.711498 -0.576298 2 6 0 -0.707175 -0.711310 -0.576504 3 6 0 -1.820409 -1.412402 -0.116579 4 6 0 -2.910813 -0.698717 0.402890 5 6 0 -2.910838 0.698550 0.403095 6 6 0 -1.820461 1.412422 -0.116173 7 6 0 0.672152 1.261086 -0.750924 8 6 0 0.672198 -1.260814 -0.751312 9 1 0 -1.823036 -2.500391 -0.105612 10 1 0 -3.754244 -1.242119 0.827502 11 1 0 -3.754287 1.241798 0.827869 12 1 0 -1.823126 2.500408 -0.104898 13 1 0 0.992482 1.281985 -1.809574 14 1 0 0.992505 -1.281418 -1.809971 15 1 0 0.785890 -2.298016 -0.408965 16 1 0 0.785824 2.298196 -0.408300 17 16 0 1.624335 -0.000006 0.176485 18 8 0 3.017286 0.000170 -0.202782 19 8 0 1.366276 -0.000421 1.600379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422808 0.000000 3 C 2.441621 1.393682 0.000000 4 C 2.793458 2.411511 1.402916 0.000000 5 C 2.411510 2.793465 2.432121 1.397267 0.000000 6 C 1.393682 2.441628 2.824823 2.432118 1.402916 7 C 1.495046 2.413154 3.709823 4.243789 3.806050 8 C 2.413171 1.495053 2.576616 3.806060 4.243808 9 H 3.432617 2.160485 1.088048 2.165147 3.416917 10 H 3.882232 3.396707 2.158704 1.089476 2.158160 11 H 3.396707 3.882239 3.417110 2.158160 1.089476 12 H 2.160486 3.432621 3.912827 3.416915 2.165147 13 H 2.176087 2.895258 4.247152 4.904476 4.524621 14 H 2.895285 2.176092 3.285912 4.524619 4.904489 15 H 3.363704 2.185166 2.768139 4.108829 4.827488 16 H 2.185169 3.363698 4.543796 4.827488 4.108836 17 S 2.551273 2.551252 3.734569 4.594237 4.594249 18 O 3.810161 3.810182 5.040445 5.999803 5.999789 19 O 3.089347 3.089237 3.885433 4.496118 4.496192 6 7 8 9 10 6 C 0.000000 7 C 2.576612 0.000000 8 C 3.709843 2.521900 0.000000 9 H 3.912828 4.559726 2.860012 0.000000 10 H 3.417108 5.324514 4.699616 2.486668 0.000000 11 H 2.158706 4.699608 5.324532 4.313362 2.483917 12 H 1.088048 2.860014 4.559745 5.000799 4.313362 13 H 3.285919 1.106250 2.772783 5.013681 5.988044 14 H 4.247176 2.772820 1.106247 3.509702 5.430418 15 H 4.543802 3.577301 1.098142 2.634288 4.822508 16 H 2.768150 1.098138 3.577306 5.470302 5.888400 17 S 3.734597 1.832237 1.832213 4.268005 5.558397 18 O 5.040412 2.718459 2.718530 5.448942 6.961206 19 O 3.885609 2.757141 2.756952 4.396813 5.325305 11 12 13 14 15 11 H 0.000000 12 H 2.486671 0.000000 13 H 5.430426 3.509718 0.000000 14 H 5.988059 5.013707 2.563403 0.000000 15 H 5.888399 5.470310 3.849778 1.743267 0.000000 16 H 4.822520 2.634306 1.743261 3.849809 4.596212 17 S 5.558412 4.268048 2.446869 2.446882 2.515271 18 O 6.961184 5.448886 2.885249 2.885353 3.209876 19 O 5.325414 4.397089 3.662248 3.662123 3.106969 16 17 18 19 16 H 0.000000 17 S 2.515314 0.000000 18 O 3.209763 1.443661 0.000000 19 O 3.107306 1.447090 2.444837 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3368952 0.7425470 0.6797553 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1964188134 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769358605089E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.18D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.77D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.10D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.75D-06 Max=9.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.01D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.28D-08 Max=2.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.67D-09 Max=6.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002998806 0.000299081 0.007184772 2 6 0.002997674 -0.000302282 0.007182386 3 6 0.000792598 -0.000572658 -0.000732575 4 6 -0.000588561 0.000166567 -0.003629980 5 6 -0.000588664 -0.000165948 -0.003630884 6 6 0.000793272 0.000572191 -0.000732119 7 6 0.003578494 0.001658541 0.009849046 8 6 0.003575768 -0.001664249 0.009840626 9 1 -0.000042488 -0.000045297 -0.000245595 10 1 -0.000139707 0.000004945 -0.000493156 11 1 -0.000139757 -0.000004817 -0.000493352 12 1 -0.000042393 0.000045309 -0.000245538 13 1 -0.000072516 0.001348361 0.000807283 14 1 -0.000072722 -0.001348226 0.000806194 15 1 0.000362890 0.000196714 0.001850140 16 1 0.000363167 -0.000197676 0.001851292 17 16 -0.005779738 -0.000001406 -0.014630288 18 8 -0.003190644 0.000000409 -0.006157653 19 8 -0.004805478 0.000010439 -0.008380599 ------------------------------------------------------------------- Cartesian Forces: Max 0.014630288 RMS 0.003694670 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000440 at pt 33 Maximum DWI gradient std dev = 0.003450444 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 = 4.88413 # 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 -0.703007 0.711872 -0.566091 2 6 0 -0.702980 -0.711689 -0.566301 3 6 0 -1.819352 -1.413179 -0.117379 4 6 0 -2.911848 -0.698501 0.397441 5 6 0 -2.911873 0.698335 0.397645 6 6 0 -1.819403 1.413198 -0.116972 7 6 0 0.676327 1.264410 -0.737494 8 6 0 0.676369 -1.264146 -0.737894 9 1 0 -1.823760 -2.501162 -0.109605 10 1 0 -3.757154 -1.241984 0.818298 11 1 0 -3.757197 1.241666 0.818662 12 1 0 -1.823848 2.501179 -0.108889 13 1 0 0.991154 1.305429 -1.797339 14 1 0 0.991174 -1.304858 -1.797754 15 1 0 0.790502 -2.296335 -0.377957 16 1 0 0.790441 2.296499 -0.377272 17 16 0 1.622073 -0.000007 0.169322 18 8 0 3.014387 0.000171 -0.209966 19 8 0 1.361148 -0.000409 1.592015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423561 0.000000 3 C 2.442009 1.392805 0.000000 4 C 2.792226 2.409994 1.403336 0.000000 5 C 2.409992 2.792233 2.432559 1.396836 0.000000 6 C 1.392805 2.442016 2.826377 2.432556 1.403335 7 C 1.495740 2.415939 3.712471 4.244537 3.805806 8 C 2.415955 1.495746 2.576019 3.805816 4.244556 9 H 3.433374 2.160308 1.088020 2.165784 3.417320 10 H 3.880967 3.395041 2.158674 1.089512 2.157843 11 H 3.395041 3.880974 3.417545 2.157844 1.089512 12 H 2.160309 3.433379 3.914369 3.417318 2.165784 13 H 2.176801 2.907630 4.255824 4.905733 4.518864 14 H 2.907652 2.176806 3.276347 4.518863 4.905745 15 H 3.363818 2.185650 2.767527 4.106301 4.824644 16 H 2.185654 3.363812 4.543157 4.824639 4.106306 17 S 2.540394 2.540375 3.731308 4.593079 4.593091 18 O 3.801626 3.801649 5.036980 5.998112 5.998098 19 O 3.070098 3.069995 3.877309 4.491417 4.491488 6 7 8 9 10 6 C 0.000000 7 C 2.576015 0.000000 8 C 3.712491 2.528556 0.000000 9 H 3.914369 4.563355 2.859301 0.000000 10 H 3.417543 5.325247 4.698760 2.486875 0.000000 11 H 2.158675 4.698752 5.325267 4.313771 2.483650 12 H 1.088020 2.859303 4.563376 5.002341 4.313770 13 H 3.276351 1.106377 2.797182 5.026164 5.989766 14 H 4.255843 2.797217 1.106374 3.493543 5.421651 15 H 4.543165 3.580671 1.099088 2.635969 4.819114 16 H 2.767537 1.099085 3.580677 5.470214 5.884800 17 S 3.731336 1.820852 1.820836 4.267006 5.558755 18 O 5.036946 2.709818 2.709895 5.447422 6.960894 19 O 3.877476 2.737765 2.737595 4.392369 5.323265 11 12 13 14 15 11 H 0.000000 12 H 2.486878 0.000000 13 H 5.421657 3.493554 0.000000 14 H 5.989778 5.026184 2.610287 0.000000 15 H 5.884804 5.470225 3.876546 1.743306 0.000000 16 H 4.819123 2.635987 1.743300 3.876575 4.592834 17 S 5.558772 4.267049 2.443354 2.443370 2.502827 18 O 6.960872 5.447364 2.883908 2.884019 3.201222 19 O 5.323371 4.392632 3.651004 3.650890 3.078587 16 17 18 19 16 H 0.000000 17 S 2.502862 0.000000 18 O 3.201102 1.443051 0.000000 19 O 3.078894 1.446423 2.445473 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3490048 0.7448666 0.6799905 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4473312406 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_2.chk" B after Tr= -0.000016 0.000000 0.000655 Rot= 1.000000 0.000000 0.000111 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786776991981E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.15D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.44D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.74D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.04D-05 Max=4.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.55D-06 Max=9.18D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.88D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.22D-08 Max=2.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.44D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002539827 0.000233293 0.006339143 2 6 0.002538881 -0.000236264 0.006336973 3 6 0.000612984 -0.000438920 -0.000352923 4 6 -0.000773305 0.000103299 -0.003574319 5 6 -0.000773383 -0.000102680 -0.003575104 6 6 0.000613691 0.000438316 -0.000352333 7 6 0.002096281 0.002681458 0.007928764 8 6 0.002094414 -0.002685611 0.007921377 9 1 -0.000035240 -0.000032897 -0.000197533 10 1 -0.000176386 0.000010900 -0.000526588 11 1 -0.000176430 -0.000010760 -0.000526772 12 1 -0.000035131 0.000032892 -0.000197453 13 1 -0.000112000 0.001250733 0.000712459 14 1 -0.000112151 -0.001250528 0.000711449 15 1 0.000166671 0.000111498 0.001569288 16 1 0.000166829 -0.000112334 0.001570338 17 16 -0.002437299 -0.000001475 -0.010893432 18 8 -0.002006018 -0.000000050 -0.006446134 19 8 -0.004192236 0.000009130 -0.006447198 ------------------------------------------------------------------- Cartesian Forces: Max 0.010893432 RMS 0.002989772 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 = 0.004197903 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24384 NET REACTION COORDINATE UP TO THIS POINT = 5.12798 # 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 -0.698903 0.712201 -0.555546 2 6 0 -0.698878 -0.712023 -0.555759 3 6 0 -1.818446 -1.413863 -0.117725 4 6 0 -2.913458 -0.698332 0.391139 5 6 0 -2.913484 0.698167 0.391342 6 6 0 -1.818496 1.413881 -0.117316 7 6 0 0.679142 1.269415 -0.724583 8 6 0 0.679181 -1.269157 -0.724996 9 1 0 -1.824457 -2.501830 -0.113163 10 1 0 -3.761330 -1.241766 0.806944 11 1 0 -3.761374 1.241451 0.807304 12 1 0 -1.824543 2.501846 -0.112446 13 1 0 0.988921 1.330570 -1.784828 14 1 0 0.988938 -1.329994 -1.785262 15 1 0 0.792685 -2.295802 -0.346900 16 1 0 0.792626 2.295952 -0.346193 17 16 0 1.621252 -0.000008 0.163021 18 8 0 3.012336 0.000170 -0.218647 19 8 0 1.356138 -0.000398 1.584472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424224 0.000000 3 C 2.442378 1.392080 0.000000 4 C 2.791070 2.408562 1.403559 0.000000 5 C 2.408560 2.791078 2.432885 1.396500 0.000000 6 C 1.392080 2.442385 2.827744 2.432882 1.403559 7 C 1.496017 2.419408 3.715670 4.245426 3.805071 8 C 2.419424 1.496023 2.574463 3.805083 4.245446 9 H 3.434031 2.160145 1.087993 2.166298 3.417673 10 H 3.879798 3.393553 2.158571 1.089542 2.157524 11 H 3.393552 3.879806 3.417798 2.157525 1.089542 12 H 2.160146 3.434036 3.915717 3.417671 2.166299 13 H 2.177675 2.920867 4.265262 4.907122 4.512695 14 H 2.920885 2.177679 3.266362 4.512695 4.907131 15 H 3.363994 2.185575 2.765564 4.102696 4.821260 16 H 2.185578 3.363988 4.542314 4.821251 4.102697 17 S 2.531146 2.531129 3.729521 4.593832 4.593845 18 O 3.793914 3.793939 5.034494 5.997899 5.997885 19 O 3.051338 3.051244 3.869540 4.487828 4.487897 6 7 8 9 10 6 C 0.000000 7 C 2.574458 0.000000 8 C 3.715691 2.538573 0.000000 9 H 3.915717 4.567727 2.856926 0.000000 10 H 3.417795 5.326293 4.697417 2.487134 0.000000 11 H 2.158572 4.697408 5.326315 4.314054 2.483217 12 H 1.087993 2.856927 4.567747 5.003676 4.314053 13 H 3.266363 1.106265 2.824494 5.039529 5.991585 14 H 4.265276 2.824525 1.106262 3.476248 5.412242 15 H 4.542326 3.586965 1.099927 2.635624 4.814707 16 H 2.765572 1.099925 3.586971 5.470113 5.880790 17 S 3.729549 1.812967 1.812956 4.267119 5.561366 18 O 5.034460 2.703840 2.703922 5.446623 6.962528 19 O 3.869698 2.720751 2.720599 4.388087 5.322971 11 12 13 14 15 11 H 0.000000 12 H 2.487138 0.000000 13 H 5.412246 3.476252 0.000000 14 H 5.991594 5.039542 2.660565 0.000000 15 H 5.880800 5.470126 3.905986 1.743612 0.000000 16 H 4.814712 2.635641 1.743606 3.906013 4.591754 17 S 5.561384 4.267161 2.442212 2.442231 2.493434 18 O 6.962508 5.446564 2.883937 2.884052 3.196059 19 O 5.323073 4.388335 3.641223 3.641122 3.052304 16 17 18 19 16 H 0.000000 17 S 2.493462 0.000000 18 O 3.195934 1.442493 0.000000 19 O 3.052579 1.445963 2.448312 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3591921 0.7467936 0.6798442 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6387494527 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.801498055771E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-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=1.55D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.74D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.19D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.37D-09 Max=5.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002043080 0.000174980 0.005486059 2 6 0.002042341 -0.000177621 0.005484204 3 6 0.000408999 -0.000307682 -0.000058460 4 6 -0.001010967 0.000064829 -0.003472462 5 6 -0.001011030 -0.000064249 -0.003473079 6 6 0.000409656 0.000306996 -0.000057758 7 6 0.001180514 0.002927032 0.006500949 8 6 0.001179336 -0.002929931 0.006494739 9 1 -0.000027849 -0.000021692 -0.000138261 10 1 -0.000203849 0.000013031 -0.000540008 11 1 -0.000203884 -0.000012893 -0.000540165 12 1 -0.000027737 0.000021672 -0.000138160 13 1 -0.000136878 0.001106584 0.000629302 14 1 -0.000136969 -0.001106335 0.000628396 15 1 0.000048731 0.000074791 0.001312048 16 1 0.000048795 -0.000075510 0.001312965 17 16 -0.000216965 -0.000001347 -0.008116030 18 8 -0.001132207 -0.000000547 -0.006444806 19 8 -0.003253118 0.000007892 -0.004869470 ------------------------------------------------------------------- Cartesian Forces: Max 0.008116030 RMS 0.002478468 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 = 0.005019394 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24398 NET REACTION COORDINATE UP TO THIS POINT = 5.37196 # 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 -0.695118 0.712477 -0.544907 2 6 0 -0.695094 -0.712304 -0.545124 3 6 0 -1.817819 -1.414411 -0.117611 4 6 0 -2.915861 -0.698196 0.383990 5 6 0 -2.915886 0.698032 0.384192 6 6 0 -1.817867 1.414428 -0.117200 7 6 0 0.680966 1.275227 -0.712030 8 6 0 0.681004 -1.274974 -0.712454 9 1 0 -1.825108 -2.502356 -0.115830 10 1 0 -3.766860 -1.241525 0.793554 11 1 0 -3.766905 1.241213 0.793911 12 1 0 -1.825192 2.502371 -0.115109 13 1 0 0.985917 1.356122 -1.772092 14 1 0 0.985931 -1.355539 -1.772545 15 1 0 0.793149 -2.295779 -0.316415 16 1 0 0.793091 2.295914 -0.315685 17 16 0 1.621667 -0.000009 0.157505 18 8 0 3.011059 0.000169 -0.228637 19 8 0 1.351932 -0.000387 1.577831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424781 0.000000 3 C 2.442682 1.391486 0.000000 4 C 2.790080 2.407334 1.403661 0.000000 5 C 2.407332 2.790089 2.433099 1.396227 0.000000 6 C 1.391486 2.442689 2.828839 2.433097 1.403660 7 C 1.496070 2.423155 3.719061 4.246507 3.804235 8 C 2.423169 1.496076 2.572430 3.804248 4.246529 9 H 3.434550 2.159979 1.087970 2.166692 3.417938 10 H 3.878815 3.392327 2.158442 1.089564 2.157224 11 H 3.392325 3.878823 3.417916 2.157225 1.089564 12 H 2.159980 3.434556 3.916790 3.417936 2.166693 13 H 2.178564 2.934218 4.274822 4.908440 4.506297 14 H 2.934231 2.178568 3.256269 4.506298 4.908446 15 H 3.364038 2.185078 2.762876 4.098731 4.817748 16 H 2.185081 3.364032 4.541211 4.817734 4.098727 17 S 2.523591 2.523576 3.729114 4.596512 4.596525 18 O 3.787236 3.787262 5.033034 5.999284 5.999271 19 O 3.033909 3.033822 3.862811 4.486229 4.486294 6 7 8 9 10 6 C 0.000000 7 C 2.572425 0.000000 8 C 3.719082 2.550201 0.000000 9 H 3.916790 4.572308 2.853599 0.000000 10 H 3.417913 5.327662 4.696028 2.487382 0.000000 11 H 2.158443 4.696017 5.327685 4.314222 2.482739 12 H 1.087970 2.853599 4.572327 5.004727 4.314221 13 H 3.256267 1.106016 2.852801 5.053011 5.993263 14 H 4.274830 2.852828 1.106012 3.458589 5.402489 15 H 4.541225 3.594604 1.100666 2.634043 4.810111 16 H 2.762882 1.100664 3.594611 5.469762 5.876822 17 S 3.729141 1.807550 1.807543 4.268104 5.566161 18 O 5.032999 2.699773 2.699857 5.446455 6.966123 19 O 3.862960 2.705706 2.705572 4.384281 5.325181 11 12 13 14 15 11 H 0.000000 12 H 2.487386 0.000000 13 H 5.402490 3.458585 0.000000 14 H 5.993269 5.053017 2.711662 0.000000 15 H 5.876838 5.469779 3.936057 1.743998 0.000000 16 H 4.810110 2.634057 1.743993 3.936081 4.591693 17 S 5.566180 4.268145 2.442666 2.442685 2.486283 18 O 6.966103 5.446396 2.884799 2.884916 3.193463 19 O 5.325279 4.384513 3.632639 3.632549 3.028074 16 17 18 19 16 H 0.000000 17 S 2.486305 0.000000 18 O 3.193338 1.442052 0.000000 19 O 3.028317 1.445712 2.452759 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3681110 0.7482443 0.6793202 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7778658288 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.814053016563E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-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=9.62D-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 0.001564807 0.000129184 0.004696704 2 6 0.001564258 -0.000131439 0.004695185 3 6 0.000196446 -0.000192945 0.000148226 4 6 -0.001255003 0.000041805 -0.003346658 5 6 -0.001255057 -0.000041295 -0.003347086 6 6 0.000196996 0.000192233 0.000149012 7 6 0.000655885 0.002690725 0.005437805 8 6 0.000655185 -0.002692704 0.005432746 9 1 -0.000022545 -0.000012932 -0.000078538 10 1 -0.000221197 0.000012791 -0.000536794 11 1 -0.000221223 -0.000012665 -0.000536917 12 1 -0.000022445 0.000012900 -0.000078420 13 1 -0.000144689 0.000937506 0.000556543 14 1 -0.000144731 -0.000937246 0.000555753 15 1 -0.000008373 0.000066723 0.001086662 16 1 -0.000008373 -0.000067335 0.001087432 17 16 0.001123400 -0.000001042 -0.006080197 18 8 -0.000557650 -0.000001020 -0.006219201 19 8 -0.002095691 0.000006756 -0.003622257 ------------------------------------------------------------------- Cartesian Forces: Max 0.006219201 RMS 0.002091889 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 = 0.005773368 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 = 5.61602 # 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 -0.691809 0.712703 -0.534297 2 6 0 -0.691786 -0.712536 -0.534518 3 6 0 -1.817594 -1.414805 -0.117078 4 6 0 -2.919228 -0.698078 0.375969 5 6 0 -2.919254 0.697915 0.376170 6 6 0 -1.817641 1.414820 -0.116665 7 6 0 0.682118 1.281129 -0.699676 8 6 0 0.682155 -1.280880 -0.700112 9 1 0 -1.825757 -2.502731 -0.117319 10 1 0 -3.773779 -1.241309 0.778246 11 1 0 -3.773825 1.241000 0.778600 12 1 0 -1.825838 2.502745 -0.116594 13 1 0 0.982348 1.380974 -1.759158 14 1 0 0.982361 -1.380383 -1.759629 15 1 0 0.792622 -2.295750 -0.286903 16 1 0 0.792564 2.295871 -0.286152 17 16 0 1.623083 -0.000010 0.152684 18 8 0 3.010395 0.000167 -0.239737 19 8 0 1.349258 -0.000375 1.572127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425239 0.000000 3 C 2.442899 1.391000 0.000000 4 C 2.789316 2.406386 1.403706 0.000000 5 C 2.406383 2.789325 2.433215 1.395993 0.000000 6 C 1.391000 2.442907 2.829626 2.433212 1.403706 7 C 1.496039 2.426847 3.722370 4.247819 3.803612 8 C 2.426859 1.496045 2.570332 3.803625 4.247841 9 H 3.434927 2.159802 1.087956 2.166975 3.418099 10 H 3.878075 3.391405 2.158325 1.089579 2.156958 11 H 3.391403 3.878085 3.417950 2.156959 1.089579 12 H 2.159802 3.434933 3.917559 3.418097 2.166976 13 H 2.179374 2.947075 4.283980 4.909534 4.499854 14 H 2.947082 2.179377 3.246368 4.499857 4.909537 15 H 3.363857 2.184342 2.760096 4.095093 4.814532 16 H 2.184344 3.363850 4.539893 4.814513 4.095085 17 S 2.517664 2.517650 3.729970 4.601060 4.601073 18 O 3.781639 3.781665 5.032561 6.002256 6.002244 19 O 3.018519 3.018441 3.857846 4.487489 4.487551 6 7 8 9 10 6 C 0.000000 7 C 2.570325 0.000000 8 C 3.722390 2.562009 0.000000 9 H 3.917560 4.576699 2.849945 0.000000 10 H 3.417947 5.329349 4.694938 2.487571 0.000000 11 H 2.158325 4.694927 5.329373 4.314297 2.482309 12 H 1.087956 2.849943 4.576717 5.005476 4.314296 13 H 3.246362 1.105716 2.880480 5.065990 5.994625 14 H 4.283982 2.880501 1.105713 3.441275 5.392681 15 H 4.539911 3.602312 1.101320 2.632016 4.806080 16 H 2.760099 1.101318 3.602319 5.469066 5.873335 17 S 3.729997 1.803677 1.803673 4.269779 5.572995 18 O 5.032527 2.696903 2.696986 5.446820 6.971554 19 O 3.857985 2.692288 2.692171 4.381407 5.330635 11 12 13 14 15 11 H 0.000000 12 H 2.487574 0.000000 13 H 5.392679 3.441263 0.000000 14 H 5.994627 5.065987 2.761357 0.000000 15 H 5.873358 5.469085 3.965076 1.744368 0.000000 16 H 4.806074 2.632028 1.744362 3.965097 4.591621 17 S 5.573015 4.269818 2.443930 2.443950 2.480590 18 O 6.971536 5.446762 2.885870 2.885985 3.192487 19 O 5.330729 4.381623 3.624942 3.624862 3.005758 16 17 18 19 16 H 0.000000 17 S 2.480606 0.000000 18 O 3.192364 1.441745 0.000000 19 O 3.005970 1.445614 2.458094 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3763652 0.7491643 0.6784300 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8726473787 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.824812373968E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-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=8.77D-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 0.001138560 0.000095943 0.004011826 2 6 0.001138174 -0.000097797 0.004010613 3 6 -0.000008299 -0.000101625 0.000275340 4 6 -0.001465968 0.000027660 -0.003212059 5 6 -0.001466009 -0.000027234 -0.003212289 6 6 -0.000007882 0.000100937 0.000276173 7 6 0.000354441 0.002245568 0.004610898 8 6 0.000354044 -0.002246905 0.004606879 9 1 -0.000020883 -0.000006607 -0.000027813 10 1 -0.000229357 0.000011611 -0.000522657 11 1 -0.000229373 -0.000011507 -0.000522740 12 1 -0.000020804 0.000006566 -0.000027684 13 1 -0.000141021 0.000766219 0.000490105 14 1 -0.000141027 -0.000765978 0.000489435 15 1 -0.000029455 0.000069283 0.000893067 16 1 -0.000029488 -0.000069796 0.000893689 17 16 0.001866052 -0.000000654 -0.004556072 18 8 -0.000217226 -0.000001409 -0.005854666 19 8 -0.000844479 0.000005725 -0.002622046 ------------------------------------------------------------------- Cartesian Forces: Max 0.005854666 RMS 0.001790975 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 = 0.006349236 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 = 5.86007 # 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 -0.689086 0.712886 -0.523785 2 6 0 -0.689064 -0.712723 -0.524009 3 6 0 -1.817876 -1.415049 -0.116206 4 6 0 -2.923647 -0.697972 0.367069 5 6 0 -2.923673 0.697810 0.367269 6 6 0 -1.817922 1.415062 -0.115792 7 6 0 0.682781 1.286639 -0.687492 8 6 0 0.682816 -1.286393 -0.687938 9 1 0 -1.826506 -2.502965 -0.117578 10 1 0 -3.782049 -1.241144 0.761168 11 1 0 -3.782096 1.240839 0.761520 12 1 0 -1.826584 2.502978 -0.116849 13 1 0 0.978382 1.404222 -1.746149 14 1 0 0.978394 -1.403622 -1.746638 15 1 0 0.791619 -2.295434 -0.258783 16 1 0 0.791559 2.295542 -0.258012 17 16 0 1.625290 -0.000010 0.148523 18 8 0 3.010168 0.000163 -0.251737 19 8 0 1.348814 -0.000364 1.567444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425610 0.000000 3 C 2.443030 1.390604 0.000000 4 C 2.788800 2.405743 1.403740 0.000000 5 C 2.405740 2.788809 2.433251 1.395782 0.000000 6 C 1.390604 2.443037 2.830111 2.433248 1.403739 7 C 1.495998 2.430254 3.725421 4.249365 3.803387 8 C 2.430264 1.496004 2.568441 3.803401 4.249387 9 H 3.435175 2.159612 1.087951 2.167164 3.418159 10 H 3.877597 3.390791 2.158242 1.089589 2.156736 11 H 3.390789 3.877607 3.417939 2.156737 1.089589 12 H 2.159612 3.435180 3.918036 3.418158 2.167165 13 H 2.180039 2.958963 4.292326 4.910269 4.493505 14 H 2.958964 2.180041 3.236906 4.493509 4.910270 15 H 3.363436 2.183515 2.757693 4.092283 4.811948 16 H 2.183517 3.363429 4.538473 4.811924 4.092270 17 S 2.513276 2.513264 3.731997 4.607357 4.607371 18 O 3.777097 3.777123 5.033010 6.006702 6.006692 19 O 3.005828 3.005757 3.855377 4.492380 4.492439 6 7 8 9 10 6 C 0.000000 7 C 2.568433 0.000000 8 C 3.725440 2.573032 0.000000 9 H 3.918036 4.580657 2.846410 0.000000 10 H 3.417936 5.331323 4.694356 2.487677 0.000000 11 H 2.158242 4.694343 5.331348 4.314303 2.481983 12 H 1.087951 2.846405 4.580673 5.005942 4.314302 13 H 3.236896 1.105423 2.906301 5.077967 5.995524 14 H 4.292321 2.906318 1.105421 3.424887 5.383057 15 H 4.538494 3.609277 1.101895 2.630130 4.803152 16 H 2.757692 1.101894 3.609282 5.468057 5.870670 17 S 3.732023 1.800753 1.800751 4.272058 5.581672 18 O 5.032978 2.694742 2.694822 5.447665 6.978612 19 O 3.855506 2.680431 2.680330 4.380064 5.339979 11 12 13 14 15 11 H 0.000000 12 H 2.487680 0.000000 13 H 5.383052 3.424867 0.000000 14 H 5.995523 5.077956 2.807845 0.000000 15 H 5.870699 5.468078 3.991816 1.744684 0.000000 16 H 4.803141 2.630139 1.744679 3.991833 4.590975 17 S 5.581693 4.272096 2.445434 2.445452 2.475858 18 O 6.978596 5.447608 2.886660 2.886771 3.192455 19 O 5.340068 4.380264 3.618008 3.617939 2.985451 16 17 18 19 16 H 0.000000 17 S 2.475871 0.000000 18 O 3.192338 1.441560 0.000000 19 O 2.985633 1.445605 2.463638 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3842874 0.7495158 0.6771881 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9278119844 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.834103755416E-01 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -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 0.000779799 0.000072112 0.003446051 2 6 0.000779527 -0.000073587 0.003445084 3 6 -0.000192662 -0.000035379 0.000335305 4 6 -0.001619970 0.000018129 -0.003076385 5 6 -0.001620001 -0.000017796 -0.003076438 6 6 -0.000192384 0.000034746 0.000336168 7 6 0.000165027 0.001767704 0.003942753 8 6 0.000164798 -0.001768605 0.003939641 9 1 -0.000023122 -0.000002165 0.000008501 10 1 -0.000229997 0.000010441 -0.000502763 11 1 -0.000230008 -0.000010349 -0.000502808 12 1 -0.000023067 0.000002120 0.000008637 13 1 -0.000132123 0.000609451 0.000427420 14 1 -0.000132107 -0.000609243 0.000426868 15 1 -0.000033813 0.000071211 0.000729908 16 1 -0.000033860 -0.000071631 0.000730396 17 16 0.002233162 -0.000000292 -0.003383537 18 8 -0.000040567 -0.000001670 -0.005430860 19 8 0.000381369 0.000004804 -0.001803943 ------------------------------------------------------------------- Cartesian Forces: Max 0.005430860 RMS 0.001561535 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 = 0.006620644 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 = 6.10406 # 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 -0.687017 0.713030 -0.513442 2 6 0 -0.686996 -0.712871 -0.513668 3 6 0 -1.818734 -1.415161 -0.115117 4 6 0 -2.929079 -0.697874 0.357365 5 6 0 -2.929105 0.697713 0.357566 6 6 0 -1.818779 1.415172 -0.114699 7 6 0 0.683031 1.291478 -0.675573 8 6 0 0.683066 -1.291235 -0.676027 9 1 0 -1.827488 -2.503080 -0.116788 10 1 0 -3.791513 -1.241039 0.742583 11 1 0 -3.791560 1.240737 0.742934 12 1 0 -1.827565 2.503091 -0.116054 13 1 0 0.974131 1.425173 -1.733303 14 1 0 0.974143 -1.424564 -1.733808 15 1 0 0.790423 -2.294758 -0.232533 16 1 0 0.790362 2.294854 -0.231743 17 16 0 1.628093 -0.000011 0.145036 18 8 0 3.010203 0.000159 -0.264381 19 8 0 1.351134 -0.000353 1.563899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425901 0.000000 3 C 2.443081 1.390283 0.000000 4 C 2.788512 2.405382 1.403783 0.000000 5 C 2.405379 2.788521 2.433226 1.395587 0.000000 6 C 1.390283 2.443088 2.830333 2.433223 1.403782 7 C 1.495968 2.433229 3.728114 4.251097 3.803611 8 C 2.433237 1.495973 2.566901 3.803626 4.251119 9 H 3.435312 2.159417 1.087955 2.167278 3.418135 10 H 3.877355 3.390451 2.158200 1.089593 2.156559 11 H 3.390449 3.877365 3.417907 2.156560 1.089593 12 H 2.159417 3.435318 3.918262 3.418133 2.167278 13 H 2.180510 2.969526 4.299549 4.910526 4.487336 14 H 2.969521 2.180511 3.228066 4.487341 4.910524 15 H 3.362815 2.182697 2.755935 4.090564 4.810196 16 H 2.182698 3.362808 4.537091 4.810167 4.090547 17 S 2.510330 2.510318 3.735097 4.615183 4.615197 18 O 3.773546 3.773570 5.034287 6.012394 6.012385 19 O 2.996384 2.996321 3.856013 4.501387 4.501442 6 7 8 9 10 6 C 0.000000 7 C 2.566892 0.000000 8 C 3.728131 2.582714 0.000000 9 H 3.918262 4.584061 2.843272 0.000000 10 H 3.417904 5.333513 4.694341 2.487702 0.000000 11 H 2.158200 4.694327 5.333537 4.314263 2.481776 12 H 1.087955 2.843265 4.584076 5.006171 4.314262 13 H 3.228053 1.105173 2.929407 5.088552 5.995837 14 H 4.299538 2.929419 1.105171 3.409851 5.373795 15 H 4.537114 3.615094 1.102393 2.628736 4.801595 16 H 2.755931 1.102392 3.615099 5.466857 5.869023 17 S 3.735122 1.798467 1.798467 4.274921 5.591900 18 O 5.034256 2.693012 2.693087 5.448967 6.986980 19 O 3.856132 2.670285 2.670198 4.380866 5.353567 11 12 13 14 15 11 H 0.000000 12 H 2.487705 0.000000 13 H 5.373787 3.409825 0.000000 14 H 5.995833 5.088533 2.849737 0.000000 15 H 5.869057 5.466880 4.015463 1.744940 0.000000 16 H 4.801580 2.628742 1.744936 4.015476 4.589612 17 S 5.591921 4.274957 2.446829 2.446847 2.471865 18 O 6.986966 5.448914 2.886864 2.886969 3.192974 19 O 5.353653 4.381050 3.611897 3.611837 2.967466 16 17 18 19 16 H 0.000000 17 S 2.471874 0.000000 18 O 3.192865 1.441474 0.000000 19 O 2.967621 1.445641 2.468828 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3919419 0.7492900 0.6756250 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9458258220 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.842253286812E-01 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -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 0.000492041 0.000054373 0.002995904 2 6 0.000491858 -0.000055518 0.002995125 3 6 -0.000348563 0.000007908 0.000342543 4 6 -0.001710374 0.000010965 -0.002943120 5 6 -0.001710390 -0.000010707 -0.002943026 6 6 -0.000348395 -0.000008468 0.000343419 7 6 0.000031549 0.001343944 0.003401600 8 6 0.000031407 -0.001344553 0.003399238 9 1 -0.000028303 0.000000900 0.000029603 10 1 -0.000225083 0.000009625 -0.000480462 11 1 -0.000225088 -0.000009548 -0.000480474 12 1 -0.000028271 -0.000000945 0.000029742 13 1 -0.000121876 0.000476732 0.000368950 14 1 -0.000121849 -0.000476566 0.000368511 15 1 -0.000032317 0.000068323 0.000596792 16 1 -0.000032363 -0.000068659 0.000597160 17 16 0.002375848 -0.000000021 -0.002470623 18 8 0.000028662 -0.000001789 -0.005011094 19 8 0.001481505 0.000004004 -0.001139788 ------------------------------------------------------------------- Cartesian Forces: Max 0.005011094 RMS 0.001396939 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 = 0.006473456 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 = 6.34801 # 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 -0.685612 0.713137 -0.503354 2 6 0 -0.685591 -0.712982 -0.503583 3 6 0 -1.820179 -1.415174 -0.113955 4 6 0 -2.935349 -0.697785 0.347036 5 6 0 -2.935374 0.697625 0.347237 6 6 0 -1.820224 1.415184 -0.113534 7 6 0 0.682904 1.295530 -0.664058 8 6 0 0.682939 -1.295290 -0.664519 9 1 0 -1.828820 -2.503105 -0.115301 10 1 0 -3.801874 -1.240986 0.722909 11 1 0 -3.801922 1.240687 0.723260 12 1 0 -1.828896 2.503114 -0.114560 13 1 0 0.969690 1.443424 -1.720880 14 1 0 0.969703 -1.442808 -1.721398 15 1 0 0.789160 -2.293781 -0.208530 16 1 0 0.789097 2.293867 -0.207725 17 16 0 1.631306 -0.000011 0.142235 18 8 0 3.010342 0.000154 -0.277387 19 8 0 1.356424 -0.000343 1.561550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426119 0.000000 3 C 2.443068 1.390026 0.000000 4 C 2.788401 2.405242 1.403839 0.000000 5 C 2.405239 2.788410 2.433162 1.395409 0.000000 6 C 1.390026 2.443075 2.830358 2.433159 1.403838 7 C 1.495943 2.435704 3.730410 4.252925 3.804227 8 C 2.435710 1.495947 2.565753 3.804242 4.252946 9 H 3.435364 2.159230 1.087966 2.167335 3.418051 10 H 3.877294 3.390323 2.158194 1.089594 2.156423 11 H 3.390321 3.877303 3.417870 2.156424 1.089594 12 H 2.159230 3.435369 3.918298 3.418050 2.167336 13 H 2.180760 2.978566 4.305480 4.910232 4.481390 14 H 2.978556 2.180761 3.219949 4.481395 4.910227 15 H 3.362058 2.181943 2.754912 4.089966 4.809318 16 H 2.181942 3.362050 4.535868 4.809286 4.089946 17 S 2.508680 2.508670 3.739127 4.624194 4.624207 18 O 3.770874 3.770896 5.036248 6.018992 6.018984 19 O 2.990451 2.990394 3.860034 4.514507 4.514559 6 7 8 9 10 6 C 0.000000 7 C 2.565744 0.000000 8 C 3.730425 2.590820 0.000000 9 H 3.918298 4.586886 2.840667 0.000000 10 H 3.417866 5.335806 4.694833 2.487666 0.000000 11 H 2.158194 4.694818 5.335830 4.314197 2.481673 12 H 1.087966 2.840659 4.586899 5.006219 4.314196 13 H 3.219934 1.104985 2.949352 5.097513 5.995497 14 H 4.305465 2.949359 1.104983 3.396396 5.365008 15 H 4.535893 3.619662 1.102812 2.627989 4.801411 16 H 2.754906 1.102811 3.619665 5.465617 5.868414 17 S 3.739151 1.796664 1.796664 4.278350 5.603271 18 O 5.036221 2.691558 2.691627 5.450695 6.996236 19 O 3.860144 2.662001 2.661927 4.384224 5.371270 11 12 13 14 15 11 H 0.000000 12 H 2.487669 0.000000 13 H 5.364998 3.396364 0.000000 14 H 5.995490 5.097488 2.886232 0.000000 15 H 5.868452 5.465643 4.035653 1.745142 0.000000 16 H 4.801393 2.627993 1.745138 4.035662 4.587648 17 S 5.603292 4.278385 2.447946 2.447961 2.468528 18 O 6.996224 5.450646 2.886341 2.886437 3.193827 19 O 5.371351 4.384393 3.606713 3.606662 2.952089 16 17 18 19 16 H 0.000000 17 S 2.468535 0.000000 18 O 3.193729 1.441466 0.000000 19 O 2.952219 1.445689 2.473285 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3992424 0.7485265 0.6737963 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9296748117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849569494848E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-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=7.46D-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 0.000271286 0.000040522 0.002646437 2 6 0.000271157 -0.000041405 0.002645799 3 6 -0.000472191 0.000032973 0.000313017 4 6 -0.001744317 0.000005271 -0.002814415 5 6 -0.001744317 -0.000005063 -0.002814202 6 6 -0.000472110 -0.000033447 0.000313897 7 6 -0.000068011 0.001004060 0.002975730 8 6 -0.000068111 -0.001004498 0.002973978 9 1 -0.000034841 0.000002891 0.000038158 10 1 -0.000216710 0.000009087 -0.000457496 11 1 -0.000216713 -0.000009021 -0.000457482 12 1 -0.000034827 -0.000002934 0.000038298 13 1 -0.000112018 0.000371433 0.000317319 14 1 -0.000111987 -0.000371309 0.000316980 15 1 -0.000029741 0.000061462 0.000492816 16 1 -0.000029777 -0.000061723 0.000493088 17 16 0.002392203 0.000000148 -0.001764884 18 8 0.000031614 -0.000001771 -0.004636802 19 8 0.002389413 0.000003323 -0.000620236 ------------------------------------------------------------------- Cartesian Forces: Max 0.004636802 RMS 0.001286903 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 = 0.005935404 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 = 6.59199 # 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 -0.684821 0.713210 -0.493602 2 6 0 -0.684800 -0.713057 -0.493833 3 6 0 -1.822155 -1.415122 -0.112858 4 6 0 -2.942201 -0.697706 0.336315 5 6 0 -2.942227 0.697546 0.336517 6 6 0 -1.822200 1.415130 -0.112434 7 6 0 0.682439 1.298812 -0.653036 8 6 0 0.682474 -1.298573 -0.653503 9 1 0 -1.830557 -2.503070 -0.113509 10 1 0 -3.812764 -1.240971 0.702636 11 1 0 -3.812812 1.240675 0.702988 12 1 0 -1.830632 2.503077 -0.112763 13 1 0 0.965154 1.458959 -1.709044 14 1 0 0.965167 -1.458338 -1.709573 15 1 0 0.787870 -2.292605 -0.186864 16 1 0 0.787806 2.292682 -0.186047 17 16 0 1.634758 -0.000010 0.140091 18 8 0 3.010455 0.000149 -0.290507 19 8 0 1.364496 -0.000335 1.560335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426267 0.000000 3 C 2.443009 1.389825 0.000000 4 C 2.788407 2.405253 1.403904 0.000000 5 C 2.405250 2.788415 2.433078 1.395252 0.000000 6 C 1.389825 2.443016 2.830252 2.433075 1.403903 7 C 1.495910 2.437684 3.732321 4.254752 3.805120 8 C 2.437689 1.495914 2.564965 3.805134 4.254772 9 H 3.435351 2.159062 1.087980 2.167356 3.417935 10 H 3.877349 3.390337 2.158212 1.089590 2.156323 11 H 3.390336 3.877358 3.417832 2.156323 1.089590 12 H 2.159062 3.435355 3.918209 3.417933 2.167357 13 H 2.180793 2.986091 4.310133 4.909391 4.475678 14 H 2.986078 2.180793 3.212559 4.475684 4.909384 15 H 3.361224 2.181274 2.754575 4.090336 4.809216 16 H 2.181273 3.361216 4.534872 4.809182 4.090315 17 S 2.508126 2.508116 3.743898 4.633987 4.634000 18 O 3.768921 3.768941 5.038717 6.026112 6.026105 19 O 2.987892 2.987841 3.867292 4.531246 4.531295 6 7 8 9 10 6 C 0.000000 7 C 2.564956 0.000000 8 C 3.732335 2.597384 0.000000 9 H 3.918209 4.589176 2.838614 0.000000 10 H 3.417829 5.338089 4.695699 2.487595 0.000000 11 H 2.158213 4.695685 5.338112 4.314119 2.481646 12 H 1.087980 2.838605 4.589187 5.006147 4.314118 13 H 3.212542 1.104866 2.966152 5.104841 5.994524 14 H 4.310115 2.966156 1.104864 3.384517 5.356736 15 H 4.534899 3.623079 1.103159 2.627896 4.802393 16 H 2.754568 1.103159 3.623082 5.464460 5.868705 17 S 3.743922 1.795244 1.795244 4.282292 5.615330 18 O 5.038694 2.690280 2.690342 5.452782 7.005928 19 O 3.867393 2.655559 2.655495 4.390194 5.392481 11 12 13 14 15 11 H 0.000000 12 H 2.487598 0.000000 13 H 5.356725 3.384482 0.000000 14 H 5.994514 5.104812 2.917297 0.000000 15 H 5.868746 5.464486 4.052492 1.745302 0.000000 16 H 4.802373 2.627899 1.745298 4.052498 4.585287 17 S 5.615351 4.282325 2.448727 2.448740 2.465788 18 O 7.005919 5.452739 2.885070 2.885158 3.194894 19 O 5.392556 4.390350 3.602478 3.602435 2.939338 16 17 18 19 16 H 0.000000 17 S 2.465793 0.000000 18 O 3.194806 1.441512 0.000000 19 O 2.939447 1.445729 2.476852 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4060848 0.7473131 0.6717762 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8843676690 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.856308204273E-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=6.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.66D-08 Max=1.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.02D-08 Max=1.97D-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 0.000108536 0.000029576 0.002377507 2 6 0.000108448 -0.000030262 0.002376975 3 6 -0.000563650 0.000045611 0.000262285 4 6 -0.001735918 0.000000989 -0.002692082 5 6 -0.001735900 -0.000000805 -0.002691789 6 6 -0.000563618 -0.000046002 0.000263162 7 6 -0.000141579 0.000748372 0.002653128 8 6 -0.000141663 -0.000748730 0.002651856 9 1 -0.000041258 0.000004015 0.000038274 10 1 -0.000206695 0.000008625 -0.000434822 11 1 -0.000206696 -0.000008564 -0.000434788 12 1 -0.000041257 -0.000004054 0.000038412 13 1 -0.000103161 0.000292274 0.000275142 14 1 -0.000103131 -0.000292187 0.000274886 15 1 -0.000027740 0.000053443 0.000415026 16 1 -0.000027765 -0.000053645 0.000415225 17 16 0.002343285 0.000000230 -0.001228194 18 8 -0.000002714 -0.000001649 -0.004325840 19 8 0.003082476 0.000002764 -0.000234363 ------------------------------------------------------------------- Cartesian Forces: Max 0.004325840 RMS 0.001216060 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 = 0.005225213 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 = 6.83605 # 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 -0.684545 0.713251 -0.484221 2 6 0 -0.684525 -0.713101 -0.484454 3 6 0 -1.824569 -1.415032 -0.111924 4 6 0 -2.949386 -0.697638 0.325415 5 6 0 -2.949411 0.697480 0.325618 6 6 0 -1.824614 1.415039 -0.111496 7 6 0 0.681693 1.301427 -0.642498 8 6 0 0.681727 -1.301190 -0.642970 9 1 0 -1.832689 -2.502997 -0.111732 10 1 0 -3.823849 -1.240981 0.682188 11 1 0 -3.823897 1.240688 0.682543 12 1 0 -1.832764 2.503003 -0.110979 13 1 0 0.960610 1.472099 -1.697810 14 1 0 0.960625 -1.471473 -1.698348 15 1 0 0.786555 -2.291315 -0.167304 16 1 0 0.786489 2.291385 -0.166478 17 16 0 1.638318 -0.000010 0.138528 18 8 0 3.010446 0.000145 -0.303586 19 8 0 1.374900 -0.000327 1.560080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426353 0.000000 3 C 2.442919 1.389672 0.000000 4 C 2.788480 2.405353 1.403970 0.000000 5 C 2.405350 2.788489 2.432986 1.395118 0.000000 6 C 1.389672 2.442925 2.830071 2.432983 1.403969 7 C 1.495864 2.439232 3.733901 4.256507 3.806169 8 C 2.439236 1.495867 2.564467 3.806182 4.256526 9 H 3.435293 2.158919 1.087995 2.167356 3.417806 10 H 3.877469 3.390438 2.158246 1.089585 2.156250 11 H 3.390436 3.877477 3.417797 2.156251 1.089585 12 H 2.158919 3.435297 3.918044 3.417805 2.167356 13 H 2.180638 2.992290 4.313675 4.908082 4.470186 14 H 2.992275 2.180638 3.205813 4.470192 4.908073 15 H 3.360355 2.180692 2.754797 4.091433 4.809710 16 H 2.180690 3.360347 4.534108 4.809675 4.091411 17 S 2.508436 2.508426 3.749214 4.644204 4.644217 18 O 3.767506 3.767524 5.041511 6.033418 6.033413 19 O 2.988256 2.988210 3.877318 4.550834 4.550879 6 7 8 9 10 6 C 0.000000 7 C 2.564458 0.000000 8 C 3.733913 2.602617 0.000000 9 H 3.918044 4.591021 2.837048 0.000000 10 H 3.417794 5.340276 4.696796 2.487511 0.000000 11 H 2.158246 4.696782 5.340297 4.314042 2.481669 12 H 1.087995 2.837039 4.591031 5.006001 4.314041 13 H 3.205795 1.104810 2.980200 5.110729 5.993016 14 H 4.313654 2.980201 1.104809 3.374017 5.348950 15 H 4.534134 3.625549 1.103447 2.628371 4.804234 16 H 2.754790 1.103447 3.625550 5.463442 5.869673 17 S 3.749236 1.794121 1.794122 4.286661 5.627686 18 O 5.041490 2.689105 2.689160 5.455133 7.015677 19 O 3.877411 2.650745 2.650691 4.398516 5.416356 11 12 13 14 15 11 H 0.000000 12 H 2.487514 0.000000 13 H 5.348938 3.373979 0.000000 14 H 5.993005 5.110697 2.943573 0.000000 15 H 5.869714 5.463469 4.066452 1.745433 0.000000 16 H 4.804213 2.628374 1.745430 4.066455 4.582700 17 S 5.627706 4.286693 2.449189 2.449201 2.463557 18 O 7.015670 5.455096 2.883112 2.883191 3.196099 19 O 5.416427 4.398659 3.599099 3.599062 2.928931 16 17 18 19 16 H 0.000000 17 S 2.463561 0.000000 18 O 3.196023 1.441596 0.000000 19 O 2.929022 1.445752 2.479568 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4124235 0.7457600 0.6696373 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8162918985 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.862651567268E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-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 -0.000007550 0.000020945 0.002168894 2 6 -0.000007617 -0.000021499 0.002168439 3 6 -0.000626457 0.000050977 0.000203211 4 6 -0.001699408 -0.000002140 -0.002577588 5 6 -0.001699376 0.000002326 -0.002577239 6 6 -0.000626447 -0.000051296 0.000204077 7 6 -0.000193872 0.000564379 0.002416148 8 6 -0.000193951 -0.000564714 0.002415236 9 1 -0.000046644 0.000004525 0.000033736 10 1 -0.000196202 0.000008123 -0.000413104 11 1 -0.000196202 -0.000008064 -0.000413057 12 1 -0.000046649 -0.000004558 0.000033874 13 1 -0.000095429 0.000235148 0.000243187 14 1 -0.000095401 -0.000235093 0.000242996 15 1 -0.000026645 0.000046475 0.000358733 16 1 -0.000026660 -0.000046634 0.000358873 17 16 0.002264707 0.000000257 -0.000827448 18 8 -0.000055810 -0.000001467 -0.004077072 19 8 0.003575613 0.000002312 0.000038105 ------------------------------------------------------------------- Cartesian Forces: Max 0.004077072 RMS 0.001168948 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 = 0.004584395 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 = 7.08019 # 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 -0.684674 0.713266 -0.475206 2 6 0 -0.684654 -0.713119 -0.475440 3 6 0 -1.827316 -1.414922 -0.111202 4 6 0 -2.956707 -0.697582 0.314482 5 6 0 -2.956732 0.697424 0.314687 6 6 0 -1.827361 1.414927 -0.110771 7 6 0 0.680729 1.303520 -0.632363 8 6 0 0.680762 -1.303284 -0.632839 9 1 0 -1.835163 -2.502903 -0.110167 10 1 0 -3.834892 -1.241006 0.661845 11 1 0 -3.834939 1.240716 0.662203 12 1 0 -1.835238 2.502908 -0.109406 13 1 0 0.956126 1.483336 -1.687078 14 1 0 0.956141 -1.482707 -1.687624 15 1 0 0.785199 -2.289962 -0.149429 16 1 0 0.785133 2.290025 -0.148595 17 16 0 1.641903 -0.000010 0.137442 18 8 0 3.010257 0.000140 -0.316558 19 8 0 1.387110 -0.000320 1.560569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426385 0.000000 3 C 2.442809 1.389559 0.000000 4 C 2.788590 2.405503 1.404033 0.000000 5 C 2.405500 2.788597 2.432893 1.395005 0.000000 6 C 1.389558 2.442814 2.829849 2.432891 1.404032 7 C 1.495801 2.440436 3.735214 4.258152 3.807280 8 C 2.440438 1.495805 2.564181 3.807292 4.258169 9 H 3.435204 2.158801 1.088010 2.167343 3.417677 10 H 3.877620 3.390587 2.158289 1.089578 2.156199 11 H 3.390586 3.877628 3.417765 2.156200 1.089578 12 H 2.158801 3.435208 3.917838 3.417675 2.167343 13 H 2.180337 2.997439 4.316345 4.906415 4.464883 14 H 2.997422 2.180336 3.199584 4.464889 4.906405 15 H 3.359470 2.180180 2.755429 4.093012 4.810606 16 H 2.180178 3.359461 4.533533 4.810572 4.092990 17 S 2.509394 2.509386 3.754901 4.654585 4.654597 18 O 3.766462 3.766477 5.044471 6.040669 6.040666 19 O 2.990965 2.990924 3.889532 4.572489 4.572531 6 7 8 9 10 6 C 0.000000 7 C 2.564173 0.000000 8 C 3.735225 2.606804 0.000000 9 H 3.917838 4.592522 2.835869 0.000000 10 H 3.417762 5.342323 4.698001 2.487429 0.000000 11 H 2.158289 4.697989 5.342343 4.313971 2.481722 12 H 1.088010 2.835860 4.592530 5.005811 4.313970 13 H 3.199566 1.104808 2.992072 5.115471 5.991105 14 H 4.316322 2.992071 1.104807 3.364603 5.341575 15 H 4.533560 3.627292 1.103687 2.629293 4.806632 16 H 2.755422 1.103687 3.627293 5.462563 5.871084 17 S 3.754922 1.793222 1.793223 4.291360 5.640066 18 O 5.044454 2.687980 2.688028 5.457648 7.025225 19 O 3.889617 2.647248 2.647202 4.408778 5.442087 11 12 13 14 15 11 H 0.000000 12 H 2.487431 0.000000 13 H 5.341563 3.364564 0.000000 14 H 5.991091 5.115437 2.966043 0.000000 15 H 5.871125 5.462590 4.078156 1.745544 0.000000 16 H 4.806612 2.629296 1.745542 4.078157 4.579987 17 S 5.640086 4.291391 2.449383 2.449394 2.461731 18 O 7.025220 5.457617 2.880564 2.880634 3.197402 19 O 5.442153 4.408911 3.596414 3.596382 2.920420 16 17 18 19 16 H 0.000000 17 S 2.461733 0.000000 18 O 3.197337 1.441704 0.000000 19 O 2.920496 1.445755 2.481575 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4182751 0.7439716 0.6674378 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7317251449 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.868713055436E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-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 -0.000088303 0.000014248 0.002003860 2 6 -0.000088362 -0.000014722 0.002003469 3 6 -0.000665760 0.000052658 0.000144352 4 6 -0.001645871 -0.000004393 -0.002471592 5 6 -0.001645825 0.000004601 -0.002471212 6 6 -0.000665754 -0.000052914 0.000145204 7 6 -0.000229388 0.000435918 0.002244774 8 6 -0.000229465 -0.000436264 0.002244132 9 1 -0.000050658 0.000004671 0.000027235 10 1 -0.000185765 0.000007586 -0.000392799 11 1 -0.000185763 -0.000007528 -0.000392744 12 1 -0.000050664 -0.000004699 0.000027369 13 1 -0.000088692 0.000195086 0.000220298 14 1 -0.000088666 -0.000195059 0.000220156 15 1 -0.000026315 0.000041364 0.000318871 16 1 -0.000026320 -0.000041495 0.000318968 17 16 0.002174852 0.000000250 -0.000532399 18 8 -0.000116930 -0.000001256 -0.003879483 19 8 0.003903651 0.000001949 0.000221541 ------------------------------------------------------------------- Cartesian Forces: Max 0.003903651 RMS 0.001134158 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 = 0.004117862 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 = 7.32441 # 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 -0.685108 0.713260 -0.466519 2 6 0 -0.685088 -0.713115 -0.466756 3 6 0 -1.830303 -1.414801 -0.110706 4 6 0 -2.964036 -0.697535 0.303597 5 6 0 -2.964062 0.697378 0.303803 6 6 0 -1.830347 1.414805 -0.110271 7 6 0 0.679601 1.305227 -0.622519 8 6 0 0.679635 -1.304992 -0.622997 9 1 0 -1.837910 -2.502797 -0.108905 10 1 0 -3.845749 -1.241041 0.641752 11 1 0 -3.845796 1.240752 0.642113 12 1 0 -1.837986 2.502800 -0.108138 13 1 0 0.951742 1.493174 -1.676702 14 1 0 0.951758 -1.492544 -1.677254 15 1 0 0.783788 -2.288566 -0.132779 16 1 0 0.783722 2.288623 -0.131940 17 16 0 1.645464 -0.000009 0.136735 18 8 0 3.009858 0.000136 -0.329422 19 8 0 1.400657 -0.000314 1.561598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426375 0.000000 3 C 2.442687 1.389479 0.000000 4 C 2.788716 2.405679 1.404090 0.000000 5 C 2.405676 2.788722 2.432803 1.394913 0.000000 6 C 1.389478 2.442691 2.829606 2.432800 1.404089 7 C 1.495724 2.441381 3.736324 4.259676 3.808390 8 C 2.441383 1.495727 2.564037 3.808401 4.259691 9 H 3.435093 2.158707 1.088024 2.167323 3.417552 10 H 3.877784 3.390763 2.158335 1.089571 2.156165 11 H 3.390761 3.877791 3.417735 2.156166 1.089571 12 H 2.158707 3.435096 3.917609 3.417551 2.167323 13 H 2.179928 3.001815 4.318383 4.904499 4.459732 14 H 3.001797 2.179927 3.193741 4.459737 4.904487 15 H 3.358571 2.179721 2.756342 4.094874 4.811740 16 H 2.179719 3.358562 4.533093 4.811707 4.094853 17 S 2.510824 2.510815 3.760827 4.664963 4.664975 18 O 3.765649 3.765663 5.047478 6.047716 6.047713 19 O 2.995474 2.995436 3.903393 4.595567 4.595606 6 7 8 9 10 6 C 0.000000 7 C 2.564029 0.000000 8 C 3.736334 2.610219 0.000000 9 H 3.917609 4.593768 2.834971 0.000000 10 H 3.417733 5.344217 4.699232 2.487354 0.000000 11 H 2.158335 4.699221 5.344235 4.313907 2.481793 12 H 1.088024 2.834963 4.593776 5.005596 4.313906 13 H 3.193723 1.104847 3.002344 5.119368 5.988913 14 H 4.318359 3.002342 1.104846 3.355977 5.334522 15 H 4.533119 3.628504 1.103892 2.630545 4.809347 16 H 2.756336 1.103892 3.628504 5.461794 5.872745 17 S 3.760848 1.792483 1.792484 4.296298 5.652311 18 O 5.047465 2.686868 2.686910 5.460234 7.034419 19 O 3.903472 2.644754 2.644714 4.420557 5.469031 11 12 13 14 15 11 H 0.000000 12 H 2.487356 0.000000 13 H 5.334510 3.355938 0.000000 14 H 5.988898 5.119333 2.985718 0.000000 15 H 5.872784 5.461821 4.088210 1.745642 0.000000 16 H 4.809328 2.630550 1.745640 4.088210 4.577189 17 S 5.652330 4.296328 2.449367 2.449376 2.460206 18 O 7.034416 5.460209 2.877528 2.877589 3.198783 19 O 5.469093 4.420679 3.594248 3.594221 2.913338 16 17 18 19 16 H 0.000000 17 S 2.460208 0.000000 18 O 3.198727 1.441830 0.000000 19 O 2.913402 1.445740 2.483039 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4236909 0.7420315 0.6652175 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6358878824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.874556986765E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.38D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.90D-07 Max=5.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.96D-08 Max=1.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.92D-08 Max=2.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.12D-09 Max=4.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000143367 0.000009139 0.001869988 2 6 -0.000143417 -0.000009569 0.001869647 3 6 -0.000686832 0.000052693 0.000090374 4 6 -0.001582828 -0.000006038 -0.002373980 5 6 -0.001582768 0.000006276 -0.002373580 6 6 -0.000686817 -0.000052899 0.000091201 7 6 -0.000252316 0.000347960 0.002120800 8 6 -0.000252393 -0.000348339 0.002120359 9 1 -0.000053316 0.000004643 0.000020361 10 1 -0.000175586 0.000007062 -0.000374119 11 1 -0.000175583 -0.000007002 -0.000374059 12 1 -0.000053322 -0.000004665 0.000020490 13 1 -0.000082760 0.000167516 0.000204439 14 1 -0.000082736 -0.000167512 0.000204332 15 1 -0.000026491 0.000037996 0.000290966 16 1 -0.000026490 -0.000038108 0.000291029 17 16 0.002082244 0.000000232 -0.000317219 18 8 -0.000180361 -0.000001041 -0.003719789 19 8 0.004105139 0.000001654 0.000338759 ------------------------------------------------------------------- Cartesian Forces: Max 0.004105139 RMS 0.001104940 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 = 0.003815757 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 = 7.56867 # 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 -0.685766 0.713237 -0.458117 2 6 0 -0.685746 -0.713093 -0.458355 3 6 0 -1.833456 -1.414673 -0.110427 4 6 0 -2.971296 -0.697497 0.292792 5 6 0 -2.971321 0.697341 0.293000 6 6 0 -1.833500 1.414676 -0.109988 7 6 0 0.678356 1.306662 -0.612859 8 6 0 0.678389 -1.306430 -0.613338 9 1 0 -1.840865 -2.502682 -0.107972 10 1 0 -3.856348 -1.241080 0.621959 11 1 0 -3.856395 1.240795 0.622323 12 1 0 -1.840941 2.502684 -0.107197 13 1 0 0.947479 1.502044 -1.666537 14 1 0 0.947497 -1.501415 -1.667093 15 1 0 0.782310 -2.287131 -0.116950 16 1 0 0.782244 2.287183 -0.116109 17 16 0 1.648978 -0.000009 0.136318 18 8 0 3.009231 0.000133 -0.342198 19 8 0 1.415173 -0.000308 1.562998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426330 0.000000 3 C 2.442556 1.389426 0.000000 4 C 2.788850 2.405869 1.404140 0.000000 5 C 2.405867 2.788855 2.432714 1.394838 0.000000 6 C 1.389426 2.442561 2.829350 2.432712 1.404139 7 C 1.495635 2.442142 3.737285 4.261081 3.809461 8 C 2.442143 1.495638 2.563981 3.809471 4.261095 9 H 3.434966 2.158633 1.088037 2.167297 3.417435 10 H 3.877952 3.390953 2.158383 1.089564 2.156146 11 H 3.390952 3.877958 3.417706 2.156146 1.089564 12 H 2.158633 3.434969 3.917366 3.417434 2.167298 13 H 2.179446 3.005655 4.319990 4.902423 4.454697 14 H 3.005636 2.179445 3.188170 4.454702 4.902411 15 H 3.357655 2.179298 2.757436 4.096874 4.812991 16 H 2.179295 3.357646 4.532731 4.812959 4.096855 17 S 2.512588 2.512581 3.766895 4.675244 4.675255 18 O 3.764964 3.764976 5.050447 6.054470 6.054468 19 O 3.001333 3.001298 3.918465 4.619590 4.619626 6 7 8 9 10 6 C 0.000000 7 C 2.563974 0.000000 8 C 3.737294 2.613092 0.000000 9 H 3.917366 4.594833 2.834265 0.000000 10 H 3.417704 5.345961 4.700433 2.487289 0.000000 11 H 2.158383 4.700423 5.345977 4.313851 2.481875 12 H 1.088037 2.834258 4.594839 5.005366 4.313850 13 H 3.188153 1.104916 3.011505 5.122677 5.986543 14 H 4.319966 3.011501 1.104915 3.347889 5.327706 15 H 4.532757 3.629335 1.104072 2.632032 4.812209 16 H 2.757430 1.104072 3.629335 5.461096 5.874514 17 S 3.766915 1.791860 1.791860 4.301402 5.664337 18 O 5.050436 2.685751 2.685786 5.462818 7.043180 19 O 3.918538 2.642995 2.642961 4.433486 5.496727 11 12 13 14 15 11 H 0.000000 12 H 2.487291 0.000000 13 H 5.327695 3.347851 0.000000 14 H 5.986528 5.122642 3.003459 0.000000 15 H 5.874552 5.461123 4.097114 1.745732 0.000000 16 H 4.812190 2.632037 1.745730 4.097113 4.574314 17 S 5.664356 4.301430 2.449193 2.449201 2.458899 18 O 7.043179 5.462798 2.874097 2.874150 3.200233 19 O 5.496784 4.433599 3.592450 3.592427 2.907284 16 17 18 19 16 H 0.000000 17 S 2.458901 0.000000 18 O 3.200185 1.441966 0.000000 19 O 2.907338 1.445711 2.484108 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4287316 0.7400013 0.6630021 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5327288444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880218146050E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-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=5.65D-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 -0.000180144 0.000005294 0.001758552 2 6 -0.000180193 -0.000005703 0.001758255 3 6 -0.000694247 0.000052075 0.000043228 4 6 -0.001515100 -0.000007245 -0.002284118 5 6 -0.001515027 0.000007521 -0.002283709 6 6 -0.000694218 -0.000052239 0.000044024 7 6 -0.000266154 0.000288425 0.002029659 8 6 -0.000266226 -0.000288844 0.002029367 9 1 -0.000054799 0.000004543 0.000013932 10 1 -0.000165742 0.000006589 -0.000357064 11 1 -0.000165736 -0.000006525 -0.000357000 12 1 -0.000054802 -0.000004561 0.000014056 13 1 -0.000077473 0.000148767 0.000193601 14 1 -0.000077451 -0.000148781 0.000193518 15 1 -0.000026935 0.000035958 0.000271459 16 1 -0.000026929 -0.000036057 0.000271496 17 16 0.001990472 0.000000205 -0.000161173 18 8 -0.000243099 -0.000000834 -0.003586387 19 8 0.004213804 0.000001414 0.000408303 ------------------------------------------------------------------- Cartesian Forces: Max 0.004213804 RMS 0.001077871 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 = 0.003631872 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 7.81295 # 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 -0.686587 0.713200 -0.449954 2 6 0 -0.686567 -0.713058 -0.450194 3 6 0 -1.836718 -1.414541 -0.110344 4 6 0 -2.978443 -0.697466 0.282075 5 6 0 -2.978467 0.697312 0.282286 6 6 0 -1.836762 1.414544 -0.109902 7 6 0 0.677024 1.307913 -0.603295 8 6 0 0.677057 -1.307682 -0.603776 9 1 0 -1.843971 -2.502562 -0.107354 10 1 0 -3.866657 -1.241123 0.602466 11 1 0 -3.866703 1.240841 0.602833 12 1 0 -1.844046 2.502563 -0.106573 13 1 0 0.943345 1.510282 -1.656460 14 1 0 0.943363 -1.509653 -1.657021 15 1 0 0.780756 -2.285652 -0.101626 16 1 0 0.780691 2.285699 -0.100782 17 16 0 1.652432 -0.000008 0.136121 18 8 0 3.008369 0.000130 -0.354915 19 8 0 1.430386 -0.000304 1.564640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426258 0.000000 3 C 2.442421 1.389397 0.000000 4 C 2.788987 2.406066 1.404181 0.000000 5 C 2.406064 2.788992 2.432627 1.394779 0.000000 6 C 1.389397 2.442424 2.829085 2.432625 1.404180 7 C 1.495537 2.442774 3.738135 4.262377 3.810473 8 C 2.442775 1.495539 2.563973 3.810482 4.262390 9 H 3.434827 2.158575 1.088049 2.167268 3.417323 10 H 3.878119 3.391152 2.158431 1.089558 2.156137 11 H 3.391151 3.878124 3.417677 2.156137 1.089558 12 H 2.158575 3.434829 3.917113 3.417322 2.167269 13 H 2.178916 3.009142 4.321321 4.900254 4.449749 14 H 3.009123 2.178915 3.182783 4.449753 4.900241 15 H 3.356716 2.178897 2.758638 4.098919 4.814273 16 H 2.178894 3.356707 4.532406 4.814244 4.098901 17 S 2.514589 2.514582 3.773038 4.685376 4.685387 18 O 3.764333 3.764342 5.053314 6.060884 6.060883 19 O 3.008197 3.008166 3.934413 4.644219 4.644253 6 7 8 9 10 6 C 0.000000 7 C 2.563967 0.000000 8 C 3.738143 2.615595 0.000000 9 H 3.917113 4.595768 2.833682 0.000000 10 H 3.417675 5.347567 4.701572 2.487234 0.000000 11 H 2.158431 4.701563 5.347581 4.313801 2.481963 12 H 1.088049 2.833676 4.595774 5.005125 4.313800 13 H 3.182767 1.105006 3.019930 5.125600 5.984069 14 H 4.321296 3.019925 1.105005 3.340145 5.321060 15 H 4.532430 3.629895 1.104234 2.633681 4.815105 16 H 2.758633 1.104234 3.629895 5.460434 5.876297 17 S 3.773057 1.791316 1.791317 4.306609 5.676106 18 O 5.053306 2.684615 2.684646 5.465342 7.051473 19 O 3.934481 2.641766 2.641736 4.447277 5.524859 11 12 13 14 15 11 H 0.000000 12 H 2.487236 0.000000 13 H 5.321049 3.340108 0.000000 14 H 5.984053 5.125565 3.019935 0.000000 15 H 5.876333 5.460460 4.105248 1.745815 0.000000 16 H 4.815088 2.633687 1.745813 4.105246 4.571352 17 S 5.676123 4.306637 2.448904 2.448910 2.457745 18 O 7.051472 5.465325 2.870349 2.870396 3.201752 19 O 5.524912 4.447381 3.590901 3.590881 2.901944 16 17 18 19 16 H 0.000000 17 S 2.457746 0.000000 18 O 3.201712 1.442110 0.000000 19 O 2.901990 1.445674 2.484899 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4334533 0.7379239 0.6608074 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4250944661 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.885715223064E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-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=7.29D-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 -0.000204083 0.000002428 0.001663549 2 6 -0.000204130 -0.000002832 0.001663287 3 6 -0.000691712 0.000051233 0.000003332 4 6 -0.001445649 -0.000008189 -0.002201111 5 6 -0.001445565 0.000008502 -0.002200701 6 6 -0.000691664 -0.000051362 0.000004092 7 6 -0.000273520 0.000248400 0.001960541 8 6 -0.000273586 -0.000248862 0.001960359 9 1 -0.000055330 0.000004430 0.000008282 10 1 -0.000156285 0.000006177 -0.000341530 11 1 -0.000156279 -0.000006110 -0.000341466 12 1 -0.000055330 -0.000004445 0.000008401 13 1 -0.000072704 0.000136057 0.000186182 14 1 -0.000072684 -0.000136086 0.000186117 15 1 -0.000027488 0.000034868 0.000257675 16 1 -0.000027480 -0.000034958 0.000257693 17 16 0.001901041 0.000000177 -0.000048443 18 8 -0.000303657 -0.000000645 -0.003470414 19 8 0.004256105 0.000001217 0.000444153 ------------------------------------------------------------------- Cartesian Forces: Max 0.004256105 RMS 0.001051425 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 = 0.003530267 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 = 8.05725 # 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 -0.687526 0.713152 -0.441992 2 6 0 -0.687507 -0.713012 -0.442232 3 6 0 -1.840048 -1.414406 -0.110436 4 6 0 -2.985451 -0.697442 0.271443 5 6 0 -2.985475 0.697289 0.271656 6 6 0 -1.840092 1.414408 -0.109990 7 6 0 0.675630 1.309041 -0.593763 8 6 0 0.675663 -1.308814 -0.594244 9 1 0 -1.847179 -2.502438 -0.107022 10 1 0 -3.876665 -1.241167 0.583250 11 1 0 -3.876711 1.240889 0.583621 12 1 0 -1.847254 2.502439 -0.106234 13 1 0 0.939339 1.518131 -1.646382 14 1 0 0.939358 -1.517504 -1.646945 15 1 0 0.779126 -2.284124 -0.086571 16 1 0 0.779061 2.284166 -0.085727 17 16 0 1.655821 -0.000008 0.136092 18 8 0 3.007269 0.000128 -0.367595 19 8 0 1.446100 -0.000300 1.566428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426164 0.000000 3 C 2.442282 1.389386 0.000000 4 C 2.789126 2.406267 1.404214 0.000000 5 C 2.406266 2.789130 2.432541 1.394731 0.000000 6 C 1.389386 2.442285 2.828815 2.432540 1.404213 7 C 1.495431 2.443318 3.738905 4.263575 3.811415 8 C 2.443319 1.495432 2.563986 3.811423 4.263586 9 H 3.434679 2.158530 1.088061 2.167236 3.417217 10 H 3.878284 3.391356 2.158476 1.089552 2.156136 11 H 3.391355 3.878289 3.417645 2.156137 1.089552 12 H 2.158530 3.434681 3.916854 3.417217 2.167236 13 H 2.178356 3.012408 4.322487 4.898039 4.444864 14 H 3.012389 2.178355 3.177513 4.444867 4.898026 15 H 3.355749 2.178508 2.759901 4.100948 4.815535 16 H 2.178506 3.355740 4.532084 4.815507 4.100931 17 S 2.516754 2.516747 3.779206 4.695331 4.695341 18 O 3.763701 3.763709 5.056039 6.066932 6.066932 19 O 3.015812 3.015784 3.950993 4.669222 4.669253 6 7 8 9 10 6 C 0.000000 7 C 2.563981 0.000000 8 C 3.738912 2.617855 0.000000 9 H 3.916854 4.596614 2.833170 0.000000 10 H 3.417644 5.349048 4.702633 2.487187 0.000000 11 H 2.158477 4.702625 5.349061 4.313755 2.482055 12 H 1.088061 2.833165 4.596619 5.004877 4.313755 13 H 3.177498 1.105110 3.027893 5.128283 5.981544 14 H 4.322463 3.027888 1.105110 3.332604 5.314529 15 H 4.532107 3.630260 1.104385 2.635442 4.817968 16 H 2.759897 1.104385 3.630259 5.459778 5.878035 17 S 3.779225 1.790830 1.790830 4.311875 5.687603 18 O 5.056032 2.683458 2.683484 5.467760 7.059283 19 O 3.951055 2.640913 2.640887 4.461706 5.553217 11 12 13 14 15 11 H 0.000000 12 H 2.487188 0.000000 13 H 5.314519 3.332569 0.000000 14 H 5.981528 5.128249 3.035635 0.000000 15 H 5.878068 5.459802 4.112884 1.745895 0.000000 16 H 4.817953 2.635450 1.745893 4.112881 4.568290 17 S 5.687619 4.311902 2.448531 2.448537 2.456696 18 O 7.059283 5.467748 2.866350 2.866391 3.203343 19 O 5.553267 4.461802 3.589511 3.589494 2.897087 16 17 18 19 16 H 0.000000 17 S 2.456697 0.000000 18 O 3.203309 1.442260 0.000000 19 O 2.897126 1.445630 2.485497 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4379030 0.7358291 0.6586431 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3149925948 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.891058607107E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-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 -0.000219035 0.000000325 0.001580825 2 6 -0.000219080 -0.000000731 0.001580594 3 6 -0.000682031 0.000050328 -0.000029727 4 6 -0.001376333 -0.000008925 -0.002124026 5 6 -0.001376242 0.000009275 -0.002123622 6 6 -0.000681966 -0.000050430 -0.000029004 7 6 -0.000276357 0.000221482 0.001905766 8 6 -0.000276418 -0.000221982 0.001905665 9 1 -0.000055124 0.000004319 0.000003510 10 1 -0.000147233 0.000005829 -0.000327341 11 1 -0.000147225 -0.000005759 -0.000327276 12 1 -0.000055120 -0.000004331 0.000003621 13 1 -0.000068384 0.000127404 0.000181016 14 1 -0.000068365 -0.000127447 0.000180964 15 1 -0.000028034 0.000034420 0.000247693 16 1 -0.000028023 -0.000034505 0.000247695 17 16 0.001814466 0.000000153 0.000032809 18 8 -0.000361158 -0.000000478 -0.003365656 19 8 0.004251661 0.000001052 0.000456496 ------------------------------------------------------------------- Cartesian Forces: Max 0.004251661 RMS 0.001025028 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 = 0.003485081 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.30156 # 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 -0.688551 0.713095 -0.434196 2 6 0 -0.688532 -0.712957 -0.434437 3 6 0 -1.843415 -1.414269 -0.110680 4 6 0 -2.992308 -0.697423 0.260885 5 6 0 -2.992332 0.697272 0.261100 6 6 0 -1.843458 1.414271 -0.110230 7 6 0 0.674191 1.310092 -0.584215 8 6 0 0.674224 -1.309867 -0.584696 9 1 0 -1.850453 -2.502312 -0.106942 10 1 0 -3.886376 -1.241212 0.564279 11 1 0 -3.886421 1.240938 0.564654 12 1 0 -1.850528 2.502312 -0.106148 13 1 0 0.935456 1.525764 -1.636236 14 1 0 0.935476 -1.525139 -1.636802 15 1 0 0.777420 -2.282538 -0.071623 16 1 0 0.777356 2.282575 -0.070779 17 16 0 1.659143 -0.000008 0.136189 18 8 0 3.005930 0.000127 -0.380255 19 8 0 1.462178 -0.000296 1.568291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426052 0.000000 3 C 2.442141 1.389392 0.000000 4 C 2.789264 2.406470 1.404239 0.000000 5 C 2.406469 2.789268 2.432455 1.394695 0.000000 6 C 1.389392 2.442143 2.828540 2.432454 1.404238 7 C 1.495319 2.443804 3.739615 4.264684 3.812283 8 C 2.443805 1.495320 2.564000 3.812290 4.264694 9 H 3.434523 2.158495 1.088072 2.167200 3.417116 10 H 3.878447 3.391562 2.158520 1.089546 2.156143 11 H 3.391561 3.878451 3.417612 2.156143 1.089546 12 H 2.158495 3.434525 3.916590 3.417115 2.167200 13 H 2.177781 3.015548 4.323567 4.895810 4.440022 14 H 3.015530 2.177780 3.172314 4.440025 4.895797 15 H 3.354750 2.178126 2.761194 4.102926 4.816742 16 H 2.178124 3.354741 4.531742 4.816716 4.102911 17 S 2.519032 2.519026 3.785365 4.705097 4.705106 18 O 3.763034 3.763041 5.058590 6.072603 6.072603 19 O 3.023990 3.023965 3.968023 4.694438 4.694466 6 7 8 9 10 6 C 0.000000 7 C 2.563996 0.000000 8 C 3.739621 2.619960 0.000000 9 H 3.916590 4.597395 2.832696 0.000000 10 H 3.417611 5.350417 4.703608 2.487146 0.000000 11 H 2.158520 4.703601 5.350429 4.313714 2.482149 12 H 1.088072 2.832692 4.597400 5.004624 4.313713 13 H 3.172300 1.105225 3.035585 5.130830 5.979003 14 H 4.323543 3.035580 1.105224 3.325167 5.308072 15 H 4.531764 3.630482 1.104528 2.637283 4.820760 16 H 2.761191 1.104528 3.630481 5.459105 5.879691 17 S 3.785382 1.790384 1.790384 4.317163 5.698827 18 O 5.058585 2.682278 2.682300 5.470041 7.066608 19 O 3.968081 2.640326 2.640304 4.476607 5.581662 11 12 13 14 15 11 H 0.000000 12 H 2.487147 0.000000 13 H 5.308063 3.325134 0.000000 14 H 5.978987 5.130797 3.050903 0.000000 15 H 5.879723 5.459129 4.120212 1.745972 0.000000 16 H 4.820746 2.637291 1.745971 4.120208 4.565113 17 S 5.698842 4.317189 2.448100 2.448104 2.455721 18 O 7.066609 5.470032 2.862153 2.862189 3.205007 19 O 5.581707 4.476696 3.588215 3.588200 2.892549 16 17 18 19 16 H 0.000000 17 S 2.455722 0.000000 18 O 3.204979 1.442412 0.000000 19 O 2.892582 1.445583 2.485961 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4421184 0.7337369 0.6565150 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2038254833 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.896254511687E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-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=7.19D-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 -0.000227712 -0.000001187 0.001507470 2 6 -0.000227756 0.000000776 0.001507267 3 6 -0.000667327 0.000049415 -0.000056696 4 6 -0.001308261 -0.000009503 -0.002051975 5 6 -0.001308165 0.000009885 -0.002051580 6 6 -0.000667248 -0.000049494 -0.000056012 7 6 -0.000276036 0.000203235 0.001860053 8 6 -0.000276090 -0.000203768 0.001860014 9 1 -0.000054365 0.000004216 -0.000000422 10 1 -0.000138595 0.000005540 -0.000314313 11 1 -0.000138586 -0.000005467 -0.000314250 12 1 -0.000054359 -0.000004225 -0.000000316 13 1 -0.000064457 0.000121415 0.000177294 14 1 -0.000064439 -0.000121466 0.000177252 15 1 -0.000028505 0.000034402 0.000240162 16 1 -0.000028494 -0.000034484 0.000240153 17 16 0.001730946 0.000000130 0.000091207 18 8 -0.000415165 -0.000000332 -0.003267910 19 8 0.004214612 0.000000913 0.000452603 ------------------------------------------------------------------- Cartesian Forces: Max 0.004214612 RMS 0.000998534 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 = 0.003480732 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 = 8.54586 # 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 -0.689640 0.713031 -0.426540 2 6 0 -0.689621 -0.712896 -0.426782 3 6 0 -1.846795 -1.414130 -0.111056 4 6 0 -2.999010 -0.697408 0.250391 5 6 0 -2.999033 0.697259 0.250607 6 6 0 -1.846838 1.414131 -0.110602 7 6 0 0.672720 1.311096 -0.574620 8 6 0 0.672752 -1.310873 -0.575102 9 1 0 -1.853763 -2.502183 -0.107079 10 1 0 -3.895797 -1.241257 0.545519 11 1 0 -3.895841 1.240987 0.545899 12 1 0 -1.853838 2.502183 -0.106278 13 1 0 0.931689 1.533298 -1.625977 14 1 0 0.931710 -1.532677 -1.626545 15 1 0 0.775641 -2.280888 -0.056670 16 1 0 0.775578 2.280920 -0.055826 17 16 0 1.662397 -0.000008 0.136384 18 8 0 3.004354 0.000126 -0.392904 19 8 0 1.478520 -0.000293 1.570177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425927 0.000000 3 C 2.441998 1.389412 0.000000 4 C 2.789402 2.406674 1.404256 0.000000 5 C 2.406673 2.789405 2.432369 1.394667 0.000000 6 C 1.389411 2.442000 2.828261 2.432368 1.404255 7 C 1.495203 2.444252 3.740281 4.265715 3.813078 8 C 2.444253 1.495204 2.564004 3.813084 4.265724 9 H 3.434362 2.158469 1.088083 2.167161 3.417018 10 H 3.878606 3.391770 2.158561 1.089541 2.156155 11 H 3.391769 3.878609 3.417576 2.156155 1.089541 12 H 2.158469 3.434364 3.916322 3.417018 2.167162 13 H 2.177199 3.018626 4.324615 4.893587 4.435212 14 H 3.018608 2.177197 3.167152 4.435214 4.893574 15 H 3.353715 2.177746 2.762499 4.104837 4.817878 16 H 2.177744 3.353707 4.531367 4.817854 4.104823 17 S 2.521385 2.521379 3.791490 4.714666 4.714675 18 O 3.762307 3.762313 5.060948 6.077890 6.077891 19 O 3.032595 3.032571 3.985374 4.719755 4.719781 6 7 8 9 10 6 C 0.000000 7 C 2.564000 0.000000 8 C 3.740286 2.621969 0.000000 9 H 3.916322 4.598131 2.832233 0.000000 10 H 3.417575 5.351688 4.704495 2.487111 0.000000 11 H 2.158561 4.704489 5.351698 4.313674 2.482244 12 H 1.088083 2.832230 4.598135 5.004366 4.313674 13 H 3.167139 1.105346 3.043140 5.133313 5.976468 14 H 4.324592 3.043134 1.105346 3.317768 5.301662 15 H 4.531387 3.630594 1.104666 2.639182 4.823463 16 H 2.762496 1.104666 3.630593 5.458401 5.881249 17 S 3.791506 1.789966 1.789966 4.322446 5.709782 18 O 5.060945 2.681078 2.681097 5.472161 7.073454 19 O 3.985426 2.639926 2.639907 4.491855 5.610099 11 12 13 14 15 11 H 0.000000 12 H 2.487112 0.000000 13 H 5.301653 3.317737 0.000000 14 H 5.976452 5.133282 3.065976 0.000000 15 H 5.881278 5.458424 4.127359 1.746049 0.000000 16 H 4.823451 2.639191 1.746048 4.127355 4.561808 17 S 5.709796 4.322470 2.447627 2.447631 2.454796 18 O 7.073455 5.472154 2.857801 2.857832 3.206749 19 O 5.610141 4.491937 3.586967 3.586954 2.888215 16 17 18 19 16 H 0.000000 17 S 2.454796 0.000000 18 O 3.206725 1.442565 0.000000 19 O 2.888243 1.445536 2.486334 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4461291 0.7316608 0.6544268 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0925682937 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.901307063979E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-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=5.01D-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 -0.000232001 -0.000002260 0.001441400 2 6 -0.000232043 0.000001842 0.001441222 3 6 -0.000649196 0.000048507 -0.000078415 4 6 -0.001242068 -0.000009977 -0.001984170 5 6 -0.001241970 0.000010387 -0.001983788 6 6 -0.000649105 -0.000048569 -0.000077770 7 6 -0.000273520 0.000190629 0.001819859 8 6 -0.000273568 -0.000191189 0.001819863 9 1 -0.000053204 0.000004121 -0.000003601 10 1 -0.000130365 0.000005301 -0.000302275 11 1 -0.000130355 -0.000005226 -0.000302213 12 1 -0.000053195 -0.000004128 -0.000003502 13 1 -0.000060876 0.000117130 0.000174472 14 1 -0.000060859 -0.000117188 0.000174437 15 1 -0.000028868 0.000034672 0.000234161 16 1 -0.000028855 -0.000034751 0.000234143 17 16 0.001650527 0.000000110 0.000133012 18 8 -0.000465464 -0.000000208 -0.003174450 19 8 0.004154985 0.000000797 0.000437614 ------------------------------------------------------------------- Cartesian Forces: Max 0.004154985 RMS 0.000971969 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 = 0.003507583 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 = 8.79017 # 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 -0.690775 0.712962 -0.419002 2 6 0 -0.690756 -0.712829 -0.419246 3 6 0 -1.850171 -1.413990 -0.111544 4 6 0 -3.005553 -0.697397 0.239949 5 6 0 -3.005576 0.697250 0.240168 6 6 0 -1.850213 1.413991 -0.111087 7 6 0 0.671224 1.312071 -0.564959 8 6 0 0.671255 -1.311852 -0.565441 9 1 0 -1.857088 -2.502053 -0.107400 10 1 0 -3.904937 -1.241303 0.526942 11 1 0 -3.904980 1.241037 0.527325 12 1 0 -1.857162 2.502052 -0.106592 13 1 0 0.928029 1.540814 -1.615576 14 1 0 0.928052 -1.540197 -1.616147 15 1 0 0.773795 -2.279169 -0.041637 16 1 0 0.773732 2.279196 -0.040794 17 16 0 1.665584 -0.000007 0.136654 18 8 0 3.002541 0.000125 -0.405548 19 8 0 1.495057 -0.000290 1.572049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425791 0.000000 3 C 2.441855 1.389442 0.000000 4 C 2.789539 2.406878 1.404265 0.000000 5 C 2.406877 2.789541 2.432282 1.394647 0.000000 6 C 1.389442 2.441856 2.827980 2.432281 1.404265 7 C 1.495083 2.444676 3.740912 4.266676 3.813802 8 C 2.444677 1.495084 2.563990 3.813808 4.266683 9 H 3.434197 2.158449 1.088093 2.167120 3.416924 10 H 3.878763 3.391978 2.158599 1.089537 2.156172 11 H 3.391978 3.878765 3.417537 2.156172 1.089537 12 H 2.158449 3.434198 3.916051 3.416924 2.167120 13 H 2.176616 3.021685 4.325665 4.891384 4.430422 14 H 3.021669 2.176614 3.162006 4.430424 4.891370 15 H 3.352643 2.177365 2.763805 4.106673 4.818934 16 H 2.177363 3.352635 4.530948 4.818912 4.106660 17 S 2.523787 2.523782 3.797562 4.724038 4.724046 18 O 3.761502 3.761507 5.063099 6.082795 6.082796 19 O 3.041525 3.041504 4.002947 4.745096 4.745120 6 7 8 9 10 6 C 0.000000 7 C 2.563987 0.000000 8 C 3.740917 2.623924 0.000000 9 H 3.916052 4.598833 2.831767 0.000000 10 H 3.417536 5.352870 4.705296 2.487080 0.000000 11 H 2.158599 4.705291 5.352878 4.313636 2.482339 12 H 1.088093 2.831764 4.598837 5.004106 4.313636 13 H 3.161993 1.105472 3.050643 5.135782 5.973954 14 H 4.325643 3.050638 1.105472 3.310361 5.295276 15 H 4.530967 3.630619 1.104801 2.641126 4.826073 16 H 2.763803 1.104801 3.630617 5.457654 5.882701 17 S 3.797577 1.789571 1.789570 4.327703 5.720475 18 O 5.063096 2.679861 2.679878 5.474101 7.079826 19 O 4.002995 2.639658 2.639642 4.507355 5.638466 11 12 13 14 15 11 H 0.000000 12 H 2.487081 0.000000 13 H 5.295269 3.310332 0.000000 14 H 5.973937 5.135752 3.081011 0.000000 15 H 5.882728 5.457676 4.134410 1.746126 0.000000 16 H 4.826062 2.641135 1.746125 4.134406 4.558364 17 S 5.720488 4.327725 2.447127 2.447130 2.453905 18 O 7.079828 5.474096 2.853330 2.853357 3.208570 19 O 5.638505 4.507430 3.585732 3.585722 2.884006 16 17 18 19 16 H 0.000000 17 S 2.453906 0.000000 18 O 3.208551 1.442719 0.000000 19 O 2.884030 1.445489 2.486644 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4499582 0.7296099 0.6523803 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9818970239 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.906219341697E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-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 -0.000233235 -0.000002975 0.001381099 2 6 -0.000233278 0.000002554 0.001380941 3 6 -0.000628767 0.000047607 -0.000095713 4 6 -0.001178110 -0.000010349 -0.001919926 5 6 -0.001178010 0.000010781 -0.001919560 6 6 -0.000628670 -0.000047654 -0.000095108 7 6 -0.000269487 0.000181622 0.001782856 8 6 -0.000269528 -0.000182203 0.001782892 9 1 -0.000051757 0.000004033 -0.000006135 10 1 -0.000122532 0.000005103 -0.000291073 11 1 -0.000122522 -0.000005026 -0.000291013 12 1 -0.000051746 -0.000004037 -0.000006042 13 1 -0.000057602 0.000113901 0.000172184 14 1 -0.000057586 -0.000113966 0.000172155 15 1 -0.000029108 0.000035126 0.000229074 16 1 -0.000029096 -0.000035203 0.000229049 17 16 0.001573192 0.000000093 0.000162734 18 8 -0.000511991 -0.000000104 -0.003083567 19 8 0.004079834 0.000000697 0.000415152 ------------------------------------------------------------------- Cartesian Forces: Max 0.004079834 RMS 0.000945416 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 = 0.003557207 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 = 9.03448 # 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 -0.691944 0.712889 -0.411565 2 6 0 -0.691925 -0.712758 -0.411810 3 6 0 -1.853530 -1.413848 -0.112130 4 6 0 -3.011938 -0.697389 0.229551 5 6 0 -3.011961 0.697245 0.229772 6 6 0 -1.853572 1.413849 -0.111670 7 6 0 0.669710 1.313033 -0.555219 8 6 0 0.669741 -1.312817 -0.555701 9 1 0 -1.860410 -2.501922 -0.107877 10 1 0 -3.913806 -1.241347 0.508519 11 1 0 -3.913848 1.241086 0.508906 12 1 0 -1.860483 2.501921 -0.107064 13 1 0 0.924470 1.548363 -1.605015 14 1 0 0.924494 -1.547749 -1.605588 15 1 0 0.771886 -2.277374 -0.026479 16 1 0 0.771824 2.277396 -0.025638 17 16 0 1.668704 -0.000007 0.136982 18 8 0 3.000496 0.000125 -0.418188 19 8 0 1.511738 -0.000287 1.573877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425646 0.000000 3 C 2.441711 1.389483 0.000000 4 C 2.789675 2.407081 1.404268 0.000000 5 C 2.407081 2.789677 2.432195 1.394633 0.000000 6 C 1.389483 2.441713 2.827697 2.432194 1.404268 7 C 1.494961 2.445085 3.741517 4.267574 3.814460 8 C 2.445086 1.494962 2.563954 3.814464 4.267580 9 H 3.434028 2.158435 1.088104 2.167075 3.416832 10 H 3.878917 3.392187 2.158634 1.089532 2.156192 11 H 3.392186 3.878919 3.417495 2.156192 1.089532 12 H 2.158435 3.434029 3.915779 3.416832 2.167075 13 H 2.176036 3.024754 4.326741 4.889207 4.425645 14 H 3.024739 2.176035 3.156859 4.425646 4.889194 15 H 3.351531 2.176981 2.765108 4.108434 4.819908 16 H 2.176979 3.351524 4.530480 4.819888 4.108423 17 S 2.526218 2.526213 3.803568 4.733214 4.733222 18 O 3.760610 3.760614 5.065033 6.087319 6.087319 19 O 3.050707 3.050688 4.020672 4.770409 4.770431 6 7 8 9 10 6 C 0.000000 7 C 2.563952 0.000000 8 C 3.741521 2.625849 0.000000 9 H 3.915779 4.599511 2.831286 0.000000 10 H 3.417495 5.353972 4.706015 2.487052 0.000000 11 H 2.158634 4.706011 5.353980 4.313599 2.482434 12 H 1.088104 2.831285 4.599514 5.003843 4.313599 13 H 3.156848 1.105602 3.058153 5.138267 5.971468 14 H 4.326720 3.058147 1.105602 3.302918 5.288901 15 H 4.530498 3.630569 1.104935 2.643110 4.828591 16 H 2.765107 1.104935 3.630567 5.456858 5.884047 17 S 3.803582 1.789191 1.789191 4.332918 5.730915 18 O 5.065031 2.678632 2.678645 5.475850 7.085733 19 O 4.020716 2.639483 2.639469 4.523036 5.666723 11 12 13 14 15 11 H 0.000000 12 H 2.487053 0.000000 13 H 5.288894 3.302891 0.000000 14 H 5.971452 5.138239 3.096113 0.000000 15 H 5.884072 5.456878 4.141416 1.746203 0.000000 16 H 4.828581 2.643119 1.746203 4.141412 4.554771 17 S 5.730927 4.332939 2.446607 2.446610 2.453040 18 O 7.085735 5.475846 2.848769 2.848792 3.210474 19 O 5.666759 4.523105 3.584489 3.584479 2.879869 16 17 18 19 16 H 0.000000 17 S 2.453040 0.000000 18 O 3.210458 1.442873 0.000000 19 O 2.879889 1.445444 2.486911 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4536240 0.7275902 0.6503767 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8722787883 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.910993885005E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.29D-04 Max=6.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.34D-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 -0.000232333 -0.000003423 0.001325433 2 6 -0.000232376 0.000002997 0.001325291 3 6 -0.000606891 0.000046715 -0.000109331 4 6 -0.001116538 -0.000010646 -0.001858679 5 6 -0.001116439 0.000011095 -0.001858330 6 6 -0.000606789 -0.000046747 -0.000108768 7 6 -0.000264399 0.000174856 0.001747553 8 6 -0.000264435 -0.000175452 0.001747611 9 1 -0.000050116 0.000003949 -0.000008129 10 1 -0.000115077 0.000004939 -0.000280572 11 1 -0.000115067 -0.000004861 -0.000280515 12 1 -0.000050104 -0.000003952 -0.000008043 13 1 -0.000054598 0.000111301 0.000170194 14 1 -0.000054584 -0.000111370 0.000170169 15 1 -0.000029225 0.000035696 0.000224496 16 1 -0.000029214 -0.000035771 0.000224467 17 16 0.001498874 0.000000078 0.000183627 18 8 -0.000554788 -0.000000017 -0.002994234 19 8 0.003994099 0.000000611 0.000387759 ------------------------------------------------------------------- Cartesian Forces: Max 0.003994099 RMS 0.000918963 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 = 0.003629185 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 = 9.27879 # 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 -0.693138 0.712812 -0.404215 2 6 0 -0.693120 -0.712683 -0.404460 3 6 0 -1.856863 -1.413706 -0.112800 4 6 0 -3.018167 -0.697383 0.219189 5 6 0 -3.018189 0.697242 0.219412 6 6 0 -1.856904 1.413707 -0.112336 7 6 0 0.668182 1.313988 -0.545393 8 6 0 0.668214 -1.313775 -0.545874 9 1 0 -1.863716 -2.501790 -0.108487 10 1 0 -3.922415 -1.241392 0.490227 11 1 0 -3.922456 1.241135 0.490618 12 1 0 -1.863787 2.501789 -0.107668 13 1 0 0.921002 1.555976 -1.594283 14 1 0 0.921027 -1.555367 -1.594857 15 1 0 0.769920 -2.275502 -0.011167 16 1 0 0.769859 2.275519 -0.010328 17 16 0 1.671758 -0.000007 0.137355 18 8 0 2.998220 0.000125 -0.430822 19 8 0 1.528525 -0.000284 1.575641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425495 0.000000 3 C 2.441568 1.389531 0.000000 4 C 2.789810 2.407284 1.404265 0.000000 5 C 2.407283 2.789812 2.432107 1.394625 0.000000 6 C 1.389531 2.441570 2.827413 2.432106 1.404265 7 C 1.494837 2.445486 3.742099 4.268415 3.815054 8 C 2.445486 1.494838 2.563894 3.815057 4.268421 9 H 3.433856 2.158425 1.088114 2.167028 3.416743 10 H 3.879068 3.392395 2.158666 1.089528 2.156216 11 H 3.392395 3.879070 3.417451 2.156216 1.089528 12 H 2.158425 3.433857 3.915504 3.416743 2.167029 13 H 2.175462 3.027851 4.327856 4.887061 4.420875 14 H 3.027836 2.175461 3.151703 4.420876 4.887048 15 H 3.350380 2.176595 2.766407 4.110124 4.820803 16 H 2.176594 3.350372 4.529961 4.820784 4.110114 17 S 2.528664 2.528659 3.809500 4.742196 4.742203 18 O 3.759621 3.759625 5.066743 6.091464 6.091465 19 O 3.060086 3.060069 4.038496 4.795656 4.795676 6 7 8 9 10 6 C 0.000000 7 C 2.563892 0.000000 8 C 3.742103 2.627763 0.000000 9 H 3.915504 4.600169 2.830787 0.000000 10 H 3.417450 5.355003 4.706657 2.487028 0.000000 11 H 2.158666 4.706653 5.355010 4.313563 2.482527 12 H 1.088114 2.830785 4.600172 5.003579 4.313563 13 H 3.151693 1.105733 3.065703 5.140789 5.969015 14 H 4.327836 3.065698 1.105733 3.295421 5.282526 15 H 4.529978 3.630452 1.105067 2.645130 4.831023 16 H 2.766407 1.105068 3.630451 5.456008 5.885291 17 S 3.809513 1.788824 1.788824 4.338079 5.741109 18 O 5.066742 2.677393 2.677405 5.477398 7.091183 19 O 4.038536 2.639373 2.639360 4.538845 5.694842 11 12 13 14 15 11 H 0.000000 12 H 2.487028 0.000000 13 H 5.282520 3.295396 0.000000 14 H 5.969000 5.140762 3.111344 0.000000 15 H 5.885313 5.456027 4.148410 1.746281 0.000000 16 H 4.831015 2.645140 1.746281 4.148406 4.551020 17 S 5.741120 4.338099 2.446076 2.446079 2.452192 18 O 7.091185 5.477396 2.844142 2.844163 3.212461 19 O 5.694874 4.538908 3.583218 3.583210 2.875771 16 17 18 19 16 H 0.000000 17 S 2.452193 0.000000 18 O 3.212448 1.443027 0.000000 19 O 2.875787 1.445401 2.487147 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4571408 0.7256054 0.6484163 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7640355825 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.915632951866E-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=3.94D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000229933 -0.000003665 0.001273540 2 6 -0.000229971 0.000003239 0.001273415 3 6 -0.000584173 0.000045828 -0.000119920 4 6 -0.001057391 -0.000010886 -0.001799958 5 6 -0.001057295 0.000011348 -0.001799626 6 6 -0.000584069 -0.000045849 -0.000119399 7 6 -0.000258589 0.000169443 0.001713028 8 6 -0.000258622 -0.000170048 0.001713101 9 1 -0.000048346 0.000003869 -0.000009678 10 1 -0.000107978 0.000004803 -0.000270664 11 1 -0.000107968 -0.000004724 -0.000270609 12 1 -0.000048333 -0.000003872 -0.000009598 13 1 -0.000051832 0.000109051 0.000168349 14 1 -0.000051818 -0.000109123 0.000168326 15 1 -0.000029227 0.000036334 0.000220173 16 1 -0.000029216 -0.000036407 0.000220140 17 16 0.001427476 0.000000063 0.000198025 18 8 -0.000593948 0.000000055 -0.002905875 19 8 0.003901235 0.000000539 0.000357230 ------------------------------------------------------------------- Cartesian Forces: Max 0.003901235 RMS 0.000892686 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 = 0.003718460 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 = 9.52311 # 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 -0.694352 0.712732 -0.396940 2 6 0 -0.694334 -0.712605 -0.397185 3 6 0 -1.860163 -1.413564 -0.113542 4 6 0 -3.024241 -0.697381 0.208856 5 6 0 -3.024263 0.697242 0.209081 6 6 0 -1.860203 1.413564 -0.113076 7 6 0 0.666645 1.314942 -0.535478 8 6 0 0.666676 -1.314733 -0.535958 9 1 0 -1.866995 -2.501658 -0.109209 10 1 0 -3.930772 -1.241435 0.472048 11 1 0 -3.930811 1.241184 0.472442 12 1 0 -1.867066 2.501656 -0.108385 13 1 0 0.917619 1.563674 -1.583372 14 1 0 0.917645 -1.563070 -1.583947 15 1 0 0.767902 -2.273547 0.004315 16 1 0 0.767841 2.273558 0.005152 17 16 0 1.674748 -0.000007 0.137765 18 8 0 2.995716 0.000125 -0.443449 19 8 0 1.545393 -0.000282 1.577325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425337 0.000000 3 C 2.441426 1.389587 0.000000 4 C 2.789944 2.407485 1.404257 0.000000 5 C 2.407485 2.789946 2.432018 1.394622 0.000000 6 C 1.389587 2.441427 2.827127 2.432018 1.404257 7 C 1.494712 2.445881 3.742663 4.269205 3.815589 8 C 2.445882 1.494712 2.563810 3.815592 4.269210 9 H 3.433683 2.158419 1.088124 2.166979 3.416655 10 H 3.879217 3.392603 2.158695 1.089524 2.156242 11 H 3.392603 3.879218 3.417404 2.156242 1.089524 12 H 2.158419 3.433684 3.915229 3.416655 2.166979 13 H 2.174897 3.030987 4.329020 4.884948 4.416109 14 H 3.030973 2.174895 3.146531 4.416110 4.884936 15 H 3.349187 2.176206 2.767704 4.111750 4.821621 16 H 2.176205 3.349180 4.529389 4.821604 4.111741 17 S 2.531114 2.531110 3.815350 4.750988 4.750994 18 O 3.758533 3.758536 5.068226 6.095236 6.095236 19 O 3.069620 3.069604 4.056379 4.820810 4.820828 6 7 8 9 10 6 C 0.000000 7 C 2.563808 0.000000 8 C 3.742666 2.629674 0.000000 9 H 3.915229 4.600812 2.830265 0.000000 10 H 3.417403 5.355970 4.707226 2.487005 0.000000 11 H 2.158695 4.707223 5.355976 4.313527 2.482619 12 H 1.088124 2.830263 4.600814 5.003314 4.313527 13 H 3.146522 1.105865 3.073316 5.143360 5.966597 14 H 4.329001 3.073311 1.105865 3.287859 5.276145 15 H 4.529404 3.630272 1.105200 2.647188 4.833380 16 H 2.767704 1.105200 3.630271 5.455101 5.886437 17 S 3.815362 1.788468 1.788467 4.343178 5.751064 18 O 5.068225 2.676150 2.676160 5.478740 7.096184 19 O 4.056415 2.639308 2.639297 4.554741 5.722803 11 12 13 14 15 11 H 0.000000 12 H 2.487005 0.000000 13 H 5.276140 3.287836 0.000000 14 H 5.966583 5.143335 3.126744 0.000000 15 H 5.886458 5.455119 4.155410 1.746361 0.000000 16 H 4.833373 2.647198 1.746360 4.155405 4.547105 17 S 5.751075 4.343196 2.445538 2.445540 2.451359 18 O 7.096186 5.478738 2.839471 2.839489 3.214534 19 O 5.722833 4.554799 3.581908 3.581901 2.871687 16 17 18 19 16 H 0.000000 17 S 2.451360 0.000000 18 O 3.214524 1.443179 0.000000 19 O 2.871701 1.445361 2.487361 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4605202 0.7236580 0.6464992 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6573885304 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.920138647945E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.32D-04 Max=6.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.63D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.89D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.92D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.19D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.58D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.86D-09 Max=3.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000226468 -0.000003761 0.001224759 2 6 -0.000226506 0.000003338 0.001224651 3 6 -0.000561060 0.000044948 -0.000128029 4 6 -0.001000628 -0.000011093 -0.001743379 5 6 -0.001000534 0.000011563 -0.001743068 6 6 -0.000560958 -0.000044960 -0.000127545 7 6 -0.000252291 0.000164809 0.001678730 8 6 -0.000252315 -0.000165418 0.001678811 9 1 -0.000046499 0.000003793 -0.000010866 10 1 -0.000101215 0.000004688 -0.000261254 11 1 -0.000101206 -0.000004608 -0.000261202 12 1 -0.000046485 -0.000003794 -0.000010791 13 1 -0.000049272 0.000106975 0.000166552 14 1 -0.000049259 -0.000107049 0.000166532 15 1 -0.000029125 0.000037005 0.000215944 16 1 -0.000029114 -0.000037076 0.000215909 17 16 0.001358892 0.000000052 0.000207609 18 8 -0.000629613 0.000000112 -0.002818201 19 8 0.003803655 0.000000475 0.000324837 ------------------------------------------------------------------- Cartesian Forces: Max 0.003803655 RMS 0.000866647 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 = 0.003823195 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 = 9.76742 # 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 -0.695580 0.712650 -0.389730 2 6 0 -0.695562 -0.712526 -0.389977 3 6 0 -1.863424 -1.413421 -0.114349 4 6 0 -3.030163 -0.697380 0.198548 5 6 0 -3.030184 0.697244 0.198774 6 6 0 -1.863464 1.413421 -0.113880 7 6 0 0.665100 1.315897 -0.525471 8 6 0 0.665132 -1.315692 -0.525951 9 1 0 -1.870241 -2.501525 -0.110027 10 1 0 -3.938884 -1.241478 0.453965 11 1 0 -3.938923 1.241232 0.454363 12 1 0 -1.870310 2.501523 -0.109198 13 1 0 0.914314 1.571467 -1.572280 14 1 0 0.914341 -1.570868 -1.572857 15 1 0 0.765837 -2.271506 0.019974 16 1 0 0.765777 2.271513 0.020809 17 16 0 1.677674 -0.000007 0.138203 18 8 0 2.992986 0.000126 -0.456063 19 8 0 1.562320 -0.000280 1.578916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425175 0.000000 3 C 2.441285 1.389650 0.000000 4 C 2.790077 2.407686 1.404243 0.000000 5 C 2.407686 2.790078 2.431929 1.394624 0.000000 6 C 1.389650 2.441285 2.826842 2.431929 1.404243 7 C 1.494585 2.446275 3.743212 4.269949 3.816070 8 C 2.446275 1.494586 2.563701 3.816073 4.269953 9 H 3.433508 2.158416 1.088134 2.166928 3.416570 10 H 3.879363 3.392811 2.158722 1.089521 2.156270 11 H 3.392811 3.879364 3.417354 2.156270 1.089520 12 H 2.158416 3.433509 3.914954 3.416570 2.166928 13 H 2.174339 3.034167 4.330237 4.882868 4.411345 14 H 3.034154 2.174338 3.141340 4.411346 4.882857 15 H 3.347953 2.175815 2.769002 4.113318 4.822367 16 H 2.175813 3.347946 4.528764 4.822352 4.113310 17 S 2.533561 2.533557 3.821112 4.759591 4.759597 18 O 3.757341 3.757344 5.069478 6.098636 6.098637 19 O 3.079278 3.079264 4.074290 4.845851 4.845867 6 7 8 9 10 6 C 0.000000 7 C 2.563700 0.000000 8 C 3.743215 2.631589 0.000000 9 H 3.914954 4.601441 2.829718 0.000000 10 H 3.417354 5.356878 4.707728 2.486984 0.000000 11 H 2.158722 4.707726 5.356883 4.313492 2.482710 12 H 1.088134 2.829718 4.601444 5.003048 4.313492 13 H 3.141331 1.105998 3.081004 5.145989 5.964216 14 H 4.330219 3.080999 1.105998 3.280227 5.269754 15 H 4.528778 3.630031 1.105331 2.649286 4.835671 16 H 2.769002 1.105332 3.630029 5.454136 5.887493 17 S 3.821123 1.788120 1.788120 4.348208 5.760789 18 O 5.069477 2.674906 2.674915 5.479870 7.100744 19 O 4.074323 2.639275 2.639266 4.570692 5.750595 11 12 13 14 15 11 H 0.000000 12 H 2.486984 0.000000 13 H 5.269748 3.280206 0.000000 14 H 5.964202 5.145965 3.142336 0.000000 15 H 5.887512 5.454152 4.162423 1.746442 0.000000 16 H 4.835664 2.649295 1.746441 4.162419 4.543019 17 S 5.760798 4.348225 2.444995 2.444997 2.450538 18 O 7.100745 5.479869 2.834772 2.834787 3.216694 19 O 5.750622 4.570744 3.580550 3.580545 2.867604 16 17 18 19 16 H 0.000000 17 S 2.450538 0.000000 18 O 3.216685 1.443329 0.000000 19 O 2.867616 1.445324 2.487558 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4637716 0.7217495 0.6446251 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5524892731 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.924512995030E-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 -0.000222298 -0.000003667 0.001178585 2 6 -0.000222333 0.000003249 0.001178485 3 6 -0.000537767 0.000044073 -0.000134131 4 6 -0.000946226 -0.000011193 -0.001688633 5 6 -0.000946139 0.000011668 -0.001688341 6 6 -0.000537668 -0.000044077 -0.000133685 7 6 -0.000245653 0.000160592 0.001644348 8 6 -0.000245675 -0.000161201 0.001644435 9 1 -0.000044609 0.000003718 -0.000011756 10 1 -0.000094766 0.000004590 -0.000252262 11 1 -0.000094757 -0.000004511 -0.000252214 12 1 -0.000044596 -0.000003719 -0.000011688 13 1 -0.000046892 0.000104963 0.000164748 14 1 -0.000046880 -0.000105038 0.000164729 15 1 -0.000028930 0.000037687 0.000211715 16 1 -0.000028920 -0.000037757 0.000211679 17 16 0.001292992 0.000000043 0.000213619 18 8 -0.000661939 0.000000158 -0.002731103 19 8 0.003703056 0.000000421 0.000291471 ------------------------------------------------------------------- Cartesian Forces: Max 0.003703056 RMS 0.000840891 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 = 0.003941687 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 = 10.01173 # 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 -0.696819 0.712566 -0.382580 2 6 0 -0.696801 -0.712444 -0.382826 3 6 0 -1.866643 -1.413278 -0.115212 4 6 0 -3.035935 -0.697381 0.188258 5 6 0 -3.035956 0.697248 0.188486 6 6 0 -1.866682 1.413278 -0.114740 7 6 0 0.663550 1.316856 -0.515374 8 6 0 0.663581 -1.316654 -0.515854 9 1 0 -1.873447 -2.501392 -0.110926 10 1 0 -3.946759 -1.241520 0.435966 11 1 0 -3.946797 1.241280 0.436367 12 1 0 -1.873515 2.501391 -0.110092 13 1 0 0.911083 1.579361 -1.561006 14 1 0 0.911110 -1.578767 -1.561584 15 1 0 0.763730 -2.269378 0.035814 16 1 0 0.763670 2.269378 0.036646 17 16 0 1.680538 -0.000007 0.138666 18 8 0 2.990034 0.000127 -0.468662 19 8 0 1.579293 -0.000279 1.580405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425010 0.000000 3 C 2.441144 1.389717 0.000000 4 C 2.790210 2.407886 1.404225 0.000000 5 C 2.407885 2.790210 2.431840 1.394629 0.000000 6 C 1.389717 2.441145 2.826557 2.431840 1.404225 7 C 1.494458 2.446668 3.743746 4.270649 3.816501 8 C 2.446668 1.494458 2.563568 3.816503 4.270652 9 H 3.433333 2.158416 1.088144 2.166875 3.416486 10 H 3.879508 3.393018 2.158746 1.089517 2.156300 11 H 3.393018 3.879509 3.417303 2.156300 1.089517 12 H 2.158416 3.433333 3.914678 3.416486 2.166876 13 H 2.173792 3.037395 4.331509 4.880823 4.406581 14 H 3.037383 2.173791 3.136127 4.406582 4.880812 15 H 3.346677 2.175420 2.770302 4.114835 4.823048 16 H 2.175419 3.346670 4.528087 4.823033 4.114828 17 S 2.535997 2.535994 3.826785 4.768009 4.768014 18 O 3.756044 3.756046 5.070498 6.101669 6.101670 19 O 3.089036 3.089023 4.092207 4.870765 4.870780 6 7 8 9 10 6 C 0.000000 7 C 2.563567 0.000000 8 C 3.743749 2.633510 0.000000 9 H 3.914678 4.602059 2.829148 0.000000 10 H 3.417302 5.357732 4.708168 2.486965 0.000000 11 H 2.158746 4.708166 5.357736 4.313456 2.482800 12 H 1.088144 2.829148 4.602061 5.002783 4.313456 13 H 3.136119 1.106131 3.088771 5.148678 5.961870 14 H 4.331492 3.088766 1.106131 3.272522 5.263349 15 H 4.528100 3.629727 1.105463 2.651426 4.837905 16 H 2.770303 1.105463 3.629725 5.453111 5.888465 17 S 3.826794 1.787780 1.787780 4.353163 5.770287 18 O 5.070498 2.673665 2.673672 5.480786 7.104868 19 O 4.092237 2.639265 2.639256 4.586674 5.778207 11 12 13 14 15 11 H 0.000000 12 H 2.486965 0.000000 13 H 5.263344 3.272503 0.000000 14 H 5.961857 5.148656 3.158129 0.000000 15 H 5.888482 5.453126 4.169453 1.746524 0.000000 16 H 4.837899 2.651435 1.746524 4.169449 4.538756 17 S 5.770296 4.353178 2.444452 2.444454 2.449727 18 O 7.104869 5.480785 2.830059 2.830072 3.218941 19 O 5.778231 4.586721 3.579138 3.579133 2.863515 16 17 18 19 16 H 0.000000 17 S 2.449727 0.000000 18 O 3.218934 1.443478 0.000000 19 O 2.863525 1.445290 2.487744 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4669027 0.7198807 0.6427937 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4494415539 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.928757968464E-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=1.16D-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=7.19D-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 -0.000217567 -0.000003532 0.001134600 2 6 -0.000217600 0.000003121 0.001134512 3 6 -0.000514643 0.000043205 -0.000138575 4 6 -0.000894026 -0.000011316 -0.001635479 5 6 -0.000893944 0.000011792 -0.001635208 6 6 -0.000514548 -0.000043202 -0.000138167 7 6 -0.000238797 0.000156570 0.001609724 8 6 -0.000238815 -0.000157175 0.001609811 9 1 -0.000042705 0.000003646 -0.000012412 10 1 -0.000088614 0.000004506 -0.000243631 11 1 -0.000088606 -0.000004428 -0.000243587 12 1 -0.000042692 -0.000003645 -0.000012350 13 1 -0.000044669 0.000102952 0.000162902 14 1 -0.000044658 -0.000103026 0.000162885 15 1 -0.000028658 0.000038366 0.000207434 16 1 -0.000028647 -0.000038434 0.000207397 17 16 0.001229656 0.000000033 0.000216941 18 8 -0.000691094 0.000000194 -0.002644577 19 8 0.003600627 0.000000374 0.000257780 ------------------------------------------------------------------- Cartesian Forces: Max 0.003600627 RMS 0.000815453 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 = 0.004073614 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 = 10.25604 # 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 -0.698066 0.712481 -0.375482 2 6 0 -0.698049 -0.712362 -0.375729 3 6 0 -1.869815 -1.413136 -0.116124 4 6 0 -3.041559 -0.697383 0.177985 5 6 0 -3.041580 0.697253 0.178215 6 6 0 -1.869854 1.413136 -0.115650 7 6 0 0.661996 1.317818 -0.505187 8 6 0 0.662027 -1.317620 -0.505666 9 1 0 -1.876608 -2.501260 -0.111895 10 1 0 -3.954403 -1.241561 0.418039 11 1 0 -3.954440 1.241326 0.418444 12 1 0 -1.876675 2.501259 -0.111056 13 1 0 0.907919 1.587358 -1.549548 14 1 0 0.907947 -1.586769 -1.550129 15 1 0 0.761583 -2.267158 0.051835 16 1 0 0.761525 2.267153 0.052664 17 16 0 1.683339 -0.000007 0.139148 18 8 0 2.986861 0.000128 -0.481241 19 8 0 1.596298 -0.000277 1.581784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424842 0.000000 3 C 2.441005 1.389790 0.000000 4 C 2.790341 2.408084 1.404203 0.000000 5 C 2.408084 2.790342 2.431750 1.394637 0.000000 6 C 1.389790 2.441006 2.826272 2.431750 1.404203 7 C 1.494331 2.447061 3.744268 4.271309 3.816884 8 C 2.447061 1.494331 2.563414 3.816886 4.271312 9 H 3.433157 2.158418 1.088154 2.166821 3.416403 10 H 3.879650 3.393224 2.158767 1.089514 2.156332 11 H 3.393224 3.879651 3.417249 2.156332 1.089514 12 H 2.158418 3.433157 3.914403 3.416403 2.166821 13 H 2.173254 3.040673 4.332837 4.878811 4.401817 14 H 3.040662 2.173253 3.130892 4.401817 4.878800 15 H 3.345358 2.175024 2.771610 4.116309 4.823666 16 H 2.175022 3.345353 4.527357 4.823653 4.116303 17 S 2.538420 2.538416 3.832363 4.776245 4.776249 18 O 3.754640 3.754641 5.071285 6.104339 6.104339 19 O 3.098874 3.098863 4.110110 4.895542 4.895555 6 7 8 9 10 6 C 0.000000 7 C 2.563413 0.000000 8 C 3.744270 2.635438 0.000000 9 H 3.914403 4.602667 2.828555 0.000000 10 H 3.417249 5.358536 4.708550 2.486947 0.000000 11 H 2.158767 4.708548 5.358540 4.313421 2.482888 12 H 1.088154 2.828555 4.602669 5.002518 4.313421 13 H 3.130884 1.106264 3.096619 5.151430 5.959561 14 H 4.332821 3.096615 1.106264 3.264745 5.256930 15 H 4.527370 3.629359 1.105595 2.653613 4.840091 16 H 2.771611 1.105595 3.629357 5.452026 5.889359 17 S 3.832372 1.787448 1.787448 4.358040 5.779566 18 O 5.071284 2.672429 2.672435 5.481486 7.108562 19 O 4.110137 2.639269 2.639262 4.602667 5.805633 11 12 13 14 15 11 H 0.000000 12 H 2.486947 0.000000 13 H 5.256926 3.264726 0.000000 14 H 5.959548 5.151410 3.174127 0.000000 15 H 5.889375 5.452040 4.176498 1.746608 0.000000 16 H 4.840087 2.653622 1.746607 4.176494 4.534312 17 S 5.779574 4.358054 2.443910 2.443911 2.448925 18 O 7.108563 5.481485 2.825346 2.825357 3.221276 19 O 5.805655 4.602709 3.577666 3.577662 2.859414 16 17 18 19 16 H 0.000000 17 S 2.448926 0.000000 18 O 3.221270 1.443624 0.000000 19 O 2.859422 1.445260 2.487919 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4699197 0.7180521 0.6410046 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3483168890 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.932875518401E-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=7.29D-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=8.92D-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 -0.000212451 -0.000003337 0.001092492 2 6 -0.000212480 0.000002935 0.001092415 3 6 -0.000491797 0.000042344 -0.000141683 4 6 -0.000843955 -0.000011439 -0.001583716 5 6 -0.000843880 0.000011914 -0.001583467 6 6 -0.000491708 -0.000042336 -0.000141310 7 6 -0.000231803 0.000152617 0.001574797 8 6 -0.000231819 -0.000153214 0.001574883 9 1 -0.000040805 0.000003575 -0.000012879 10 1 -0.000082740 0.000004433 -0.000235309 11 1 -0.000082732 -0.000004356 -0.000235267 12 1 -0.000040793 -0.000003574 -0.000012822 13 1 -0.000042583 0.000100902 0.000160998 14 1 -0.000042573 -0.000100975 0.000160982 15 1 -0.000028317 0.000039028 0.000203074 16 1 -0.000028307 -0.000039095 0.000203038 17 16 0.001168768 0.000000024 0.000218227 18 8 -0.000717239 0.000000221 -0.002558683 19 8 0.003497215 0.000000334 0.000224233 ------------------------------------------------------------------- Cartesian Forces: Max 0.003497215 RMS 0.000790358 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 = 0.004218098 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 = 10.50035 # 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 -0.699319 0.712394 -0.368432 2 6 0 -0.699302 -0.712278 -0.368679 3 6 0 -1.872939 -1.412994 -0.117081 4 6 0 -3.047037 -0.697387 0.167726 5 6 0 -3.047057 0.697261 0.167957 6 6 0 -1.872977 1.412994 -0.116605 7 6 0 0.660438 1.318783 -0.494911 8 6 0 0.660469 -1.318590 -0.495389 9 1 0 -1.879721 -2.501128 -0.112925 10 1 0 -3.961821 -1.241602 0.400178 11 1 0 -3.961857 1.241372 0.400586 12 1 0 -1.879787 2.501127 -0.112082 13 1 0 0.904819 1.595456 -1.537909 14 1 0 0.904849 -1.594873 -1.538491 15 1 0 0.759401 -2.264845 0.068033 16 1 0 0.759343 2.264835 0.068860 17 16 0 1.686080 -0.000007 0.139645 18 8 0 2.983469 0.000129 -0.493797 19 8 0 1.613327 -0.000275 1.583047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424672 0.000000 3 C 2.440868 1.389867 0.000000 4 C 2.790471 2.408280 1.404177 0.000000 5 C 2.408280 2.790472 2.431660 1.394648 0.000000 6 C 1.389867 2.440868 2.825988 2.431660 1.404177 7 C 1.494204 2.447455 3.744778 4.271933 3.817225 8 C 2.447455 1.494204 2.563238 3.817226 4.271935 9 H 3.432981 2.158422 1.088163 2.166765 3.416322 10 H 3.879791 3.393429 2.158786 1.089510 2.156364 11 H 3.393429 3.879792 3.417194 2.156364 1.089510 12 H 2.158422 3.432981 3.914129 3.416322 2.166765 13 H 2.172725 3.044000 4.334220 4.876832 4.397051 14 H 3.043990 2.172724 3.125635 4.397051 4.876823 15 H 3.343997 2.174625 2.772929 4.117746 4.824228 16 H 2.174624 3.343992 4.526577 4.824216 4.117741 17 S 2.540824 2.540821 3.837845 4.784300 4.784304 18 O 3.753127 3.753129 5.071837 6.106647 6.106648 19 O 3.108778 3.108767 4.127985 4.920172 4.920184 6 7 8 9 10 6 C 0.000000 7 C 2.563237 0.000000 8 C 3.744780 2.637373 0.000000 9 H 3.914129 4.603264 2.827939 0.000000 10 H 3.417194 5.359295 4.708878 2.486930 0.000000 11 H 2.158786 4.708877 5.359298 4.313385 2.482974 12 H 1.088163 2.827939 4.603266 5.002254 4.313385 13 H 3.125628 1.106397 3.104548 5.154245 5.957287 14 H 4.334206 3.104543 1.106397 3.256895 5.250496 15 H 4.526589 3.628924 1.105727 2.655850 4.842240 16 H 2.772929 1.105727 3.628923 5.450881 5.890183 17 S 3.837854 1.787123 1.787123 4.362836 5.788629 18 O 5.071836 2.671202 2.671207 5.481967 7.111831 19 O 4.128009 2.639284 2.639278 4.618654 5.832868 11 12 13 14 15 11 H 0.000000 12 H 2.486930 0.000000 13 H 5.250493 3.256878 0.000000 14 H 5.957275 5.154227 3.190330 0.000000 15 H 5.890197 5.450894 4.183554 1.746693 0.000000 16 H 4.842235 2.655858 1.746693 4.183550 4.529680 17 S 5.788635 4.362848 2.443370 2.443371 2.448133 18 O 7.111832 5.481966 2.820642 2.820652 3.223700 19 O 5.832888 4.618693 3.576130 3.576126 2.855299 16 17 18 19 16 H 0.000000 17 S 2.448133 0.000000 18 O 3.223695 1.443768 0.000000 19 O 2.855306 1.445234 2.488085 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4728280 0.7162638 0.6392574 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2491640510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936867582676E-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=1.17D-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=7.39D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.86D-05 Max=4.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.70D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.06D-08 Max=8.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.38D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.71D-09 Max=3.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000207041 -0.000003125 0.001052008 2 6 -0.000207070 0.000002732 0.001051939 3 6 -0.000469358 0.000041490 -0.000143695 4 6 -0.000795907 -0.000011566 -0.001533196 5 6 -0.000795838 0.000012037 -0.001532965 6 6 -0.000469278 -0.000041478 -0.000143357 7 6 -0.000224731 0.000148661 0.001539557 8 6 -0.000224745 -0.000149248 0.001539640 9 1 -0.000038924 0.000003505 -0.000013193 10 1 -0.000077130 0.000004370 -0.000227255 11 1 -0.000077123 -0.000004294 -0.000227218 12 1 -0.000038913 -0.000003503 -0.000013142 13 1 -0.000040617 0.000098792 0.000159026 14 1 -0.000040608 -0.000098866 0.000159011 15 1 -0.000027920 0.000039669 0.000198625 16 1 -0.000027911 -0.000039734 0.000198589 17 16 0.001110213 0.000000021 0.000217967 18 8 -0.000740528 0.000000239 -0.002473508 19 8 0.003393430 0.000000298 0.000191168 ------------------------------------------------------------------- Cartesian Forces: Max 0.003393430 RMS 0.000765625 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 = 0.004374634 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 = 10.74466 # 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 -0.700576 0.712307 -0.361426 2 6 0 -0.700559 -0.712193 -0.361674 3 6 0 -1.876013 -1.412852 -0.118078 4 6 0 -3.052370 -0.697393 0.157479 5 6 0 -3.052389 0.697269 0.157711 6 6 0 -1.876050 1.412853 -0.117600 7 6 0 0.658879 1.319752 -0.484548 8 6 0 0.658910 -1.319562 -0.485026 9 1 0 -1.882783 -2.500996 -0.114008 10 1 0 -3.969017 -1.241641 0.382374 11 1 0 -3.969052 1.241417 0.382785 12 1 0 -1.882848 2.500995 -0.113161 13 1 0 0.901781 1.603655 -1.526087 14 1 0 0.901811 -1.603078 -1.526671 15 1 0 0.757186 -2.262436 0.084407 16 1 0 0.757129 2.262420 0.085231 17 16 0 1.688760 -0.000007 0.140157 18 8 0 2.979859 0.000130 -0.506325 19 8 0 1.630373 -0.000274 1.584187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424500 0.000000 3 C 2.440731 1.389947 0.000000 4 C 2.790600 2.408476 1.404148 0.000000 5 C 2.408476 2.790601 2.431570 1.394662 0.000000 6 C 1.389947 2.440732 2.825705 2.431570 1.404148 7 C 1.494077 2.447850 3.745277 4.272522 3.817525 8 C 2.447850 1.494077 2.563042 3.817526 4.272524 9 H 3.432804 2.158427 1.088173 2.166708 3.416243 10 H 3.879930 3.393633 2.158804 1.089507 2.156398 11 H 3.393633 3.879931 3.417137 2.156398 1.089507 12 H 2.158427 3.432805 3.913856 3.416243 2.166708 13 H 2.172207 3.047377 4.335659 4.874887 4.392285 14 H 3.047367 2.172206 3.120356 4.392285 4.874878 15 H 3.342593 2.174226 2.774262 4.119152 4.824737 16 H 2.174225 3.342588 4.525747 4.824727 4.119147 17 S 2.543207 2.543204 3.843230 4.792177 4.792181 18 O 3.751505 3.751507 5.072154 6.108598 6.108598 19 O 3.118734 3.118725 4.145820 4.944649 4.944660 6 7 8 9 10 6 C 0.000000 7 C 2.563042 0.000000 8 C 3.745278 2.639313 0.000000 9 H 3.913856 4.603853 2.827303 0.000000 10 H 3.417137 5.360010 4.709157 2.486914 0.000000 11 H 2.158804 4.709156 5.360013 4.313349 2.483059 12 H 1.088173 2.827303 4.603854 5.001992 4.313349 13 H 3.120350 1.106529 3.112554 5.157124 5.955049 14 H 4.335646 3.112550 1.106529 3.248974 5.244049 15 H 4.525757 3.628421 1.105859 2.658141 4.844357 16 H 2.774262 1.105859 3.628420 5.449675 5.890941 17 S 3.843238 1.786805 1.786804 4.367547 5.797479 18 O 5.072154 2.669985 2.669990 5.482229 7.114679 19 O 4.145842 2.639305 2.639300 4.634624 5.859907 11 12 13 14 15 11 H 0.000000 12 H 2.486915 0.000000 13 H 5.244046 3.248959 0.000000 14 H 5.955038 5.157107 3.206733 0.000000 15 H 5.890954 5.449687 4.190616 1.746780 0.000000 16 H 4.844354 2.658149 1.746780 4.190612 4.524855 17 S 5.797485 4.367558 2.442834 2.442834 2.447350 18 O 7.114680 5.482228 2.815957 2.815966 3.226212 19 O 5.859925 4.634659 3.574527 3.574524 2.851170 16 17 18 19 16 H 0.000000 17 S 2.447351 0.000000 18 O 3.226209 1.443910 0.000000 19 O 2.851177 1.445211 2.488244 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4756319 0.7145160 0.6375516 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1520168712 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.940736094422E-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=1.59D-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=3.80D-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 -0.000201486 -0.000002774 0.001012972 2 6 -0.000201512 0.000002393 0.001012910 3 6 -0.000447259 0.000040644 -0.000144850 4 6 -0.000749867 -0.000011581 -0.001483772 5 6 -0.000749805 0.000012046 -0.001483562 6 6 -0.000447184 -0.000040626 -0.000144544 7 6 -0.000217620 0.000144650 0.001504027 8 6 -0.000217630 -0.000145227 0.001504106 9 1 -0.000037072 0.000003436 -0.000013388 10 1 -0.000071770 0.000004312 -0.000219441 11 1 -0.000071764 -0.000004238 -0.000219407 12 1 -0.000037062 -0.000003434 -0.000013341 13 1 -0.000038757 0.000096620 0.000156989 14 1 -0.000038749 -0.000096692 0.000156974 15 1 -0.000027477 0.000040283 0.000194085 16 1 -0.000027469 -0.000040347 0.000194050 17 16 0.001053889 0.000000013 0.000216511 18 8 -0.000761117 0.000000254 -0.002389143 19 8 0.003289712 0.000000268 0.000158824 ------------------------------------------------------------------- Cartesian Forces: Max 0.003289712 RMS 0.000741266 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 = 0.004543457 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 = 10.98898 # 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 -0.701835 0.712219 -0.354461 2 6 0 -0.701818 -0.712108 -0.354710 3 6 0 -1.879034 -1.412711 -0.119113 4 6 0 -3.057559 -0.697400 0.147241 5 6 0 -3.057578 0.697279 0.147475 6 6 0 -1.879070 1.412712 -0.118632 7 6 0 0.657319 1.320722 -0.474099 8 6 0 0.657350 -1.320536 -0.474576 9 1 0 -1.885791 -2.500865 -0.115138 10 1 0 -3.975994 -1.241680 0.364624 11 1 0 -3.976029 1.241462 0.365038 12 1 0 -1.885856 2.500864 -0.114287 13 1 0 0.898800 1.611953 -1.514084 14 1 0 0.898831 -1.611381 -1.514669 15 1 0 0.754940 -2.259928 0.100952 16 1 0 0.754884 2.259906 0.101773 17 16 0 1.691379 -0.000006 0.140680 18 8 0 2.976034 0.000132 -0.518822 19 8 0 1.647428 -0.000273 1.585202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424327 0.000000 3 C 2.440597 1.390031 0.000000 4 C 2.790729 2.408670 1.404115 0.000000 5 C 2.408669 2.790729 2.431480 1.394679 0.000000 6 C 1.390032 2.440597 2.825423 2.431480 1.404115 7 C 1.493951 2.448245 3.745765 4.273078 3.817787 8 C 2.448245 1.493951 2.562828 3.817788 4.273080 9 H 3.432629 2.158435 1.088182 2.166650 3.416165 10 H 3.880067 3.393835 2.158819 1.089504 2.156433 11 H 3.393835 3.880068 3.417078 2.156433 1.089504 12 H 2.158435 3.432629 3.913585 3.416164 2.166650 13 H 2.171700 3.050801 4.337153 4.872975 4.387520 14 H 3.050792 2.171699 3.115057 4.387520 4.872967 15 H 3.341146 2.173826 2.775612 4.120533 4.825198 16 H 2.173825 3.341141 4.524868 4.825189 4.120529 17 S 2.545566 2.545563 3.848516 4.799877 4.799880 18 O 3.749773 3.749775 5.072235 6.110191 6.110191 19 O 3.128734 3.128726 4.163605 4.968966 4.968976 6 7 8 9 10 6 C 0.000000 7 C 2.562828 0.000000 8 C 3.745766 2.641258 0.000000 9 H 3.913585 4.604432 2.826648 0.000000 10 H 3.417078 5.360686 4.709390 2.486900 0.000000 11 H 2.158819 4.709389 5.360688 4.313314 2.483142 12 H 1.088182 2.826648 4.604433 5.001730 4.313314 13 H 3.115051 1.106660 3.120635 5.160065 5.952847 14 H 4.337141 3.120632 1.106660 3.240986 5.237590 15 H 4.524877 3.627846 1.105990 2.660491 4.846452 16 H 2.775613 1.105990 3.627845 5.448409 5.891638 17 S 3.848522 1.786493 1.786493 4.372172 5.806120 18 O 5.072235 2.668782 2.668786 5.482270 7.117111 19 O 4.163624 2.639330 2.639326 4.650566 5.886746 11 12 13 14 15 11 H 0.000000 12 H 2.486900 0.000000 13 H 5.237587 3.240972 0.000000 14 H 5.952837 5.160049 3.223333 0.000000 15 H 5.891650 5.448420 4.197677 1.746869 0.000000 16 H 4.846449 2.660498 1.746869 4.197674 4.519834 17 S 5.806126 4.372182 2.442301 2.442302 2.446577 18 O 7.117112 5.482270 2.811300 2.811308 3.228815 19 O 5.886762 4.650596 3.572854 3.572852 2.847029 16 17 18 19 16 H 0.000000 17 S 2.446578 0.000000 18 O 3.228812 1.444050 0.000000 19 O 2.847034 1.445191 2.488396 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4783353 0.7128086 0.6358869 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0568992535 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_2.chk" B after Tr= -0.000329 0.000000 0.000228 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.944482986334E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.41D-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 -0.000195772 -0.000002422 0.000975209 2 6 -0.000195794 0.000002053 0.000975153 3 6 -0.000425690 0.000039806 -0.000145271 4 6 -0.000705681 -0.000011616 -0.001435377 5 6 -0.000705626 0.000012073 -0.001435186 6 6 -0.000425622 -0.000039784 -0.000144996 7 6 -0.000210502 0.000140579 0.001468252 8 6 -0.000210510 -0.000141143 0.001468323 9 1 -0.000035256 0.000003368 -0.000013484 10 1 -0.000066648 0.000004260 -0.000211837 11 1 -0.000066643 -0.000004187 -0.000211806 12 1 -0.000035246 -0.000003366 -0.000013442 13 1 -0.000036991 0.000094379 0.000154886 14 1 -0.000036983 -0.000094449 0.000154870 15 1 -0.000026995 0.000040868 0.000189458 16 1 -0.000026988 -0.000040929 0.000189423 17 16 0.000999707 0.000000008 0.000214122 18 8 -0.000779145 0.000000262 -0.002305682 19 8 0.003186385 0.000000241 0.000127386 ------------------------------------------------------------------- Cartesian Forces: Max 0.003186385 RMS 0.000717293 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 = 0.004725031 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 = 11.23329 # 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 -0.703096 0.712131 -0.347535 2 6 0 -0.703078 -0.712022 -0.347784 3 6 0 -1.882001 -1.412571 -0.120182 4 6 0 -3.062606 -0.697407 0.137014 5 6 0 -3.062625 0.697290 0.137249 6 6 0 -1.882036 1.412572 -0.119699 7 6 0 0.655758 1.321694 -0.463566 8 6 0 0.655789 -1.321512 -0.464043 9 1 0 -1.888744 -2.500735 -0.116310 10 1 0 -3.982757 -1.241718 0.346924 11 1 0 -3.982790 1.241505 0.347340 12 1 0 -1.888808 2.500735 -0.115456 13 1 0 0.895875 1.620345 -1.501899 14 1 0 0.895907 -1.619779 -1.502486 15 1 0 0.752667 -2.257319 0.117665 16 1 0 0.752611 2.257291 0.118484 17 16 0 1.693939 -0.000006 0.141212 18 8 0 2.971993 0.000133 -0.531285 19 8 0 1.664488 -0.000271 1.586088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424153 0.000000 3 C 2.440464 1.390118 0.000000 4 C 2.790856 2.408862 1.404079 0.000000 5 C 2.408862 2.790856 2.431391 1.394698 0.000000 6 C 1.390119 2.440464 2.825144 2.431391 1.404079 7 C 1.493825 2.448641 3.746243 4.273605 3.818014 8 C 2.448641 1.493825 2.562598 3.818015 4.273607 9 H 3.432453 2.158443 1.088192 2.166591 3.416088 10 H 3.880203 3.394037 2.158832 1.089501 2.156469 11 H 3.394037 3.880203 3.417019 2.156469 1.089501 12 H 2.158443 3.432453 3.913315 3.416088 2.166591 13 H 2.171202 3.054271 4.338700 4.871097 4.382757 14 H 3.054263 2.171201 3.109738 4.382757 4.871090 15 H 3.339654 2.173426 2.776984 4.121894 4.825614 16 H 2.173425 3.339649 4.523940 4.825605 4.121890 17 S 2.547899 2.547897 3.853701 4.807402 4.807405 18 O 3.747930 3.747931 5.072080 6.111430 6.111430 19 O 3.138768 3.138761 4.181331 4.993119 4.993127 6 7 8 9 10 6 C 0.000000 7 C 2.562597 0.000000 8 C 3.746244 2.643206 0.000000 9 H 3.913315 4.605002 2.825975 0.000000 10 H 3.417019 5.361324 4.709579 2.486886 0.000000 11 H 2.158832 4.709578 5.361326 4.313278 2.483223 12 H 1.088192 2.825975 4.605003 5.001470 4.313278 13 H 3.109734 1.106791 3.128787 5.163067 5.950681 14 H 4.338689 3.128784 1.106791 3.232932 5.231119 15 H 4.523948 3.627196 1.106121 2.662902 4.848530 16 H 2.776985 1.106121 3.627195 5.447082 5.892279 17 S 3.853707 1.786188 1.786188 4.376709 5.814554 18 O 5.072079 2.667593 2.667596 5.482090 7.119128 19 O 4.181348 2.639357 2.639353 4.666469 5.913382 11 12 13 14 15 11 H 0.000000 12 H 2.486886 0.000000 13 H 5.231117 3.232920 0.000000 14 H 5.950672 5.163053 3.240124 0.000000 15 H 5.892289 5.447092 4.204732 1.746959 0.000000 16 H 4.848527 2.662909 1.746959 4.204729 4.514610 17 S 5.814559 4.376718 2.441774 2.441775 2.445814 18 O 7.119129 5.482090 2.806678 2.806685 3.231507 19 O 5.913396 4.666497 3.571110 3.571108 2.842876 16 17 18 19 16 H 0.000000 17 S 2.445815 0.000000 18 O 3.231504 1.444186 0.000000 19 O 2.842881 1.445176 2.488541 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4809415 0.7111415 0.6342627 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9638290216 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.948110193631E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-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=1.96D-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 -0.000189975 -0.000002020 0.000938608 2 6 -0.000189996 0.000001663 0.000938560 3 6 -0.000404610 0.000038973 -0.000145108 4 6 -0.000663317 -0.000011604 -0.001387926 5 6 -0.000663267 0.000012052 -0.001387751 6 6 -0.000404551 -0.000038948 -0.000144862 7 6 -0.000203400 0.000136447 0.001432266 8 6 -0.000203408 -0.000136997 0.001432330 9 1 -0.000033481 0.000003301 -0.000013504 10 1 -0.000061755 0.000004212 -0.000204429 11 1 -0.000061751 -0.000004141 -0.000204401 12 1 -0.000033472 -0.000003298 -0.000013465 13 1 -0.000035313 0.000092074 0.000152718 14 1 -0.000035306 -0.000092142 0.000152703 15 1 -0.000026482 0.000041420 0.000184750 16 1 -0.000026475 -0.000041481 0.000184717 17 16 0.000947574 0.000000003 0.000211047 18 8 -0.000794711 0.000000268 -0.002223236 19 8 0.003083695 0.000000217 0.000096983 ------------------------------------------------------------------- Cartesian Forces: Max 0.003083695 RMS 0.000693711 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 = 0.004918805 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 = 11.47760 # 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 -0.704356 0.712042 -0.340646 2 6 0 -0.704339 -0.711936 -0.340896 3 6 0 -1.884912 -1.412433 -0.121282 4 6 0 -3.067512 -0.697416 0.126795 5 6 0 -3.067530 0.697302 0.127031 6 6 0 -1.884948 1.412434 -0.120798 7 6 0 0.654198 1.322666 -0.452950 8 6 0 0.654228 -1.322488 -0.453426 9 1 0 -1.891640 -2.500606 -0.117521 10 1 0 -3.989307 -1.241755 0.329269 11 1 0 -3.989339 1.241548 0.329688 12 1 0 -1.891703 2.500606 -0.116663 13 1 0 0.893005 1.628829 -1.489534 14 1 0 0.893037 -1.628269 -1.490123 15 1 0 0.750367 -2.254606 0.134542 16 1 0 0.750311 2.254573 0.135357 17 16 0 1.696440 -0.000006 0.141753 18 8 0 2.967739 0.000135 -0.543709 19 8 0 1.681547 -0.000270 1.586840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423979 0.000000 3 C 2.440333 1.390208 0.000000 4 C 2.790982 2.409052 1.404041 0.000000 5 C 2.409052 2.790982 2.431301 1.394719 0.000000 6 C 1.390208 2.440334 2.824866 2.431301 1.404041 7 C 1.493700 2.449037 3.746711 4.274103 3.818208 8 C 2.449037 1.493700 2.562351 3.818209 4.274104 9 H 3.432279 2.158453 1.088201 2.166531 3.416013 10 H 3.880337 3.394237 2.158843 1.089498 2.156505 11 H 3.394237 3.880337 3.416958 2.156505 1.089498 12 H 2.158453 3.432279 3.913047 3.416013 2.166531 13 H 2.170715 3.057787 4.340301 4.869253 4.377997 14 H 3.057780 2.170714 3.104402 4.377997 4.869246 15 H 3.338117 2.173025 2.778380 4.123239 4.825988 16 H 2.173025 3.338113 4.522963 4.825980 4.123235 17 S 2.550204 2.550202 3.858784 4.814752 4.814755 18 O 3.745975 3.745975 5.071687 6.112316 6.112316 19 O 3.148829 3.148823 4.198990 5.017101 5.017109 6 7 8 9 10 6 C 0.000000 7 C 2.562351 0.000000 8 C 3.746712 2.645154 0.000000 9 H 3.913047 4.605563 2.825286 0.000000 10 H 3.416958 5.361926 4.709729 2.486872 0.000000 11 H 2.158843 4.709728 5.361928 4.313242 2.483303 12 H 1.088201 2.825286 4.605564 5.001212 4.313242 13 H 3.104398 1.106920 3.137006 5.166130 5.948551 14 H 4.340291 3.137003 1.106920 3.224816 5.224640 15 H 4.522971 3.626468 1.106252 2.665380 4.850597 16 H 2.778381 1.106252 3.626467 5.445694 5.892867 17 S 3.858789 1.785890 1.785889 4.381157 5.822784 18 O 5.071687 2.666420 2.666423 5.481688 7.120735 19 O 4.199005 2.639384 2.639380 4.682327 5.939810 11 12 13 14 15 11 H 0.000000 12 H 2.486872 0.000000 13 H 5.224638 3.224805 0.000000 14 H 5.948543 5.166118 3.257098 0.000000 15 H 5.892877 5.445703 4.211774 1.747052 0.000000 16 H 4.850595 2.665386 1.747051 4.211771 4.509179 17 S 5.822788 4.381165 2.441252 2.441253 2.445062 18 O 7.120735 5.481687 2.802098 2.802103 3.234288 19 O 5.939823 4.682352 3.569291 3.569290 2.838714 16 17 18 19 16 H 0.000000 17 S 2.445062 0.000000 18 O 3.234286 1.444320 0.000000 19 O 2.838718 1.445163 2.488680 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4834531 0.7095145 0.6326788 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8728181515 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.951619654779E-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 -0.000184098 -0.000001612 0.000903065 2 6 -0.000184116 0.000001269 0.000903023 3 6 -0.000384107 0.000038148 -0.000144447 4 6 -0.000622678 -0.000011603 -0.001341381 5 6 -0.000622634 0.000012041 -0.001341222 6 6 -0.000384053 -0.000038121 -0.000144225 7 6 -0.000196330 0.000132241 0.001396130 8 6 -0.000196335 -0.000132774 0.001396186 9 1 -0.000031749 0.000003235 -0.000013457 10 1 -0.000057081 0.000004168 -0.000197193 11 1 -0.000057078 -0.000004099 -0.000197168 12 1 -0.000031742 -0.000003232 -0.000013424 13 1 -0.000033712 0.000089706 0.000150494 14 1 -0.000033706 -0.000089773 0.000150478 15 1 -0.000025942 0.000041939 0.000179967 16 1 -0.000025936 -0.000041999 0.000179936 17 16 0.000897422 -0.000000001 0.000207395 18 8 -0.000807962 0.000000271 -0.002141861 19 8 0.002981835 0.000000196 0.000067704 ------------------------------------------------------------------- Cartesian Forces: Max 0.002981835 RMS 0.000670528 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 = 0.005127101 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 = 11.72191 # 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 -0.705615 0.711954 -0.333793 2 6 0 -0.705598 -0.711850 -0.334043 3 6 0 -1.887767 -1.412295 -0.122413 4 6 0 -3.072276 -0.697426 0.116584 5 6 0 -3.072294 0.697315 0.116822 6 6 0 -1.887802 1.412296 -0.121927 7 6 0 0.652638 1.323637 -0.442253 8 6 0 0.652669 -1.323463 -0.442729 9 1 0 -1.894477 -2.500478 -0.118766 10 1 0 -3.995647 -1.241791 0.311660 11 1 0 -3.995679 1.241590 0.312081 12 1 0 -1.894539 2.500478 -0.117905 13 1 0 0.890187 1.637402 -1.476988 14 1 0 0.890220 -1.636848 -1.477579 15 1 0 0.748042 -2.251788 0.151577 16 1 0 0.747987 2.251748 0.152390 17 16 0 1.698881 -0.000006 0.142302 18 8 0 2.963271 0.000136 -0.556093 19 8 0 1.698601 -0.000269 1.587456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423804 0.000000 3 C 2.440204 1.390300 0.000000 4 C 2.791107 2.409240 1.404001 0.000000 5 C 2.409240 2.791107 2.431212 1.394741 0.000000 6 C 1.390300 2.440205 2.824591 2.431212 1.404001 7 C 1.493577 2.449433 3.747170 4.274574 3.818372 8 C 2.449433 1.493577 2.562091 3.818373 4.274575 9 H 3.432106 2.158464 1.088210 2.166471 3.415939 10 H 3.880469 3.394435 2.158853 1.089495 2.156542 11 H 3.394435 3.880469 3.416896 2.156542 1.089495 12 H 2.158464 3.432106 3.912781 3.415939 2.166471 13 H 2.170238 3.061346 4.341953 4.867444 4.373242 14 H 3.061340 2.170237 3.099050 4.373242 4.867438 15 H 3.336535 2.172626 2.779804 4.124572 4.826322 16 H 2.172625 3.336532 4.521939 4.826315 4.124569 17 S 2.552480 2.552478 3.863765 4.821929 4.821931 18 O 3.743905 3.743906 5.071057 6.112849 6.112849 19 O 3.158910 3.158905 4.216575 5.040909 5.040916 6 7 8 9 10 6 C 0.000000 7 C 2.562090 0.000000 8 C 3.747170 2.647100 0.000000 9 H 3.912781 4.606115 2.824583 0.000000 10 H 3.416896 5.362495 4.709842 2.486860 0.000000 11 H 2.158853 4.709841 5.362497 4.313206 2.483381 12 H 1.088210 2.824583 4.606116 5.000956 4.313206 13 H 3.099046 1.107048 3.145287 5.169253 5.946460 14 H 4.341944 3.145284 1.107048 3.216640 5.218155 15 H 4.521945 3.625658 1.106383 2.667928 4.852659 16 H 2.779805 1.106383 3.625657 5.444245 5.893406 17 S 3.863769 1.785598 1.785597 4.385515 5.830811 18 O 5.071056 2.665265 2.665268 5.481063 7.121932 19 O 4.216589 2.639410 2.639407 4.698133 5.966028 11 12 13 14 15 11 H 0.000000 12 H 2.486860 0.000000 13 H 5.218153 3.216630 0.000000 14 H 5.946452 5.169242 3.274250 0.000000 15 H 5.893415 5.444253 4.218795 1.747145 0.000000 16 H 4.852657 2.667934 1.747145 4.218792 4.503536 17 S 5.830814 4.385521 2.440736 2.440737 2.444320 18 O 7.121932 5.481062 2.797565 2.797570 3.237160 19 O 5.966039 4.698154 3.567397 3.567396 2.834545 16 17 18 19 16 H 0.000000 17 S 2.444320 0.000000 18 O 3.237158 1.444451 0.000000 19 O 2.834549 1.445155 2.488814 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4858730 0.7079275 0.6311349 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7838772646 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.955013312076E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-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=6.74D-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 -0.000178146 -0.000001249 0.000868506 2 6 -0.000178162 0.000000917 0.000868467 3 6 -0.000364232 0.000037332 -0.000143361 4 6 -0.000583686 -0.000011646 -0.001295696 5 6 -0.000583647 0.000012074 -0.001295556 6 6 -0.000364186 -0.000037303 -0.000143164 7 6 -0.000189315 0.000127992 0.001359879 8 6 -0.000189320 -0.000128512 0.001359927 9 1 -0.000030065 0.000003169 -0.000013361 10 1 -0.000052619 0.000004126 -0.000190126 11 1 -0.000052617 -0.000004059 -0.000190103 12 1 -0.000030058 -0.000003166 -0.000013331 13 1 -0.000032184 0.000087278 0.000148214 14 1 -0.000032177 -0.000087344 0.000148197 15 1 -0.000025381 0.000042423 0.000175121 16 1 -0.000025375 -0.000042480 0.000175090 17 16 0.000849195 -0.000000004 0.000203306 18 8 -0.000818975 0.000000270 -0.002061651 19 8 0.002880950 0.000000180 0.000039641 ------------------------------------------------------------------- Cartesian Forces: Max 0.002880950 RMS 0.000647747 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 = 0.005348996 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 = 11.96622 # 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 -0.706871 0.711865 -0.326974 2 6 0 -0.706855 -0.711764 -0.327224 3 6 0 -1.890565 -1.412158 -0.123572 4 6 0 -3.076901 -0.697436 0.106382 5 6 0 -3.076918 0.697329 0.106620 6 6 0 -1.890599 1.412160 -0.123084 7 6 0 0.651080 1.324607 -0.431475 8 6 0 0.651111 -1.324437 -0.431951 9 1 0 -1.897255 -2.500351 -0.120043 10 1 0 -4.001778 -1.241826 0.294094 11 1 0 -4.001810 1.241631 0.294517 12 1 0 -1.897316 2.500351 -0.119180 13 1 0 0.887420 1.646061 -1.464262 14 1 0 0.887454 -1.645512 -1.464855 15 1 0 0.745693 -2.248861 0.168768 16 1 0 0.745639 2.248816 0.169579 17 16 0 1.701263 -0.000006 0.142857 18 8 0 2.958592 0.000138 -0.568432 19 8 0 1.715646 -0.000268 1.587934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423630 0.000000 3 C 2.440077 1.390394 0.000000 4 C 2.791230 2.409427 1.403958 0.000000 5 C 2.409427 2.791230 2.431123 1.394766 0.000000 6 C 1.390394 2.440078 2.824318 2.431123 1.403958 7 C 1.493454 2.449829 3.747619 4.275019 3.818507 8 C 2.449829 1.493454 2.561817 3.818507 4.275020 9 H 3.431933 2.158476 1.088219 2.166410 3.415866 10 H 3.880599 3.394632 2.158861 1.089493 2.156580 11 H 3.394632 3.880599 3.416834 2.156580 1.089493 12 H 2.158476 3.431933 3.912518 3.415866 2.166410 13 H 2.169772 3.064948 4.343656 4.865669 4.368494 14 H 3.064942 2.169771 3.093684 4.368494 4.865664 15 H 3.334907 2.172227 2.781257 4.125898 4.826620 16 H 2.172226 3.334904 4.520867 4.826614 4.125896 17 S 2.554724 2.554722 3.868641 4.828932 4.828934 18 O 3.741721 3.741722 5.070187 6.113031 6.113031 19 O 3.169006 3.169001 4.234081 5.064538 5.064544 6 7 8 9 10 6 C 0.000000 7 C 2.561817 0.000000 8 C 3.747619 2.649044 0.000000 9 H 3.912518 4.606659 2.823867 0.000000 10 H 3.416834 5.363032 4.709919 2.486848 0.000000 11 H 2.158861 4.709919 5.363034 4.313171 2.483457 12 H 1.088219 2.823867 4.606659 5.000702 4.313171 13 H 3.093681 1.107175 3.153627 5.172434 5.944406 14 H 4.343649 3.153624 1.107175 3.208407 5.211665 15 H 4.520873 3.624764 1.106512 2.670550 4.854721 16 H 2.781258 1.106512 3.624763 5.442734 5.893899 17 S 3.868645 1.785312 1.785312 4.389780 5.838636 18 O 5.070187 2.664129 2.664131 5.480214 7.122723 19 O 4.234093 2.639434 2.639431 4.713879 5.992031 11 12 13 14 15 11 H 0.000000 12 H 2.486848 0.000000 13 H 5.211664 3.208398 0.000000 14 H 5.944399 5.172423 3.291572 0.000000 15 H 5.893907 5.442741 4.225788 1.747241 0.000000 16 H 4.854719 2.670555 1.747241 4.225786 4.497677 17 S 5.838639 4.389786 2.440227 2.440227 2.443590 18 O 7.122723 5.480213 2.793085 2.793089 3.240120 19 O 5.992040 4.713898 3.565425 3.565424 2.830373 16 17 18 19 16 H 0.000000 17 S 2.443590 0.000000 18 O 3.240119 1.444579 0.000000 19 O 2.830376 1.445149 2.488941 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4882032 0.7063804 0.6296306 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6970134429 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.958293111090E-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 -0.000172227 -0.000000772 0.000834890 2 6 -0.000172241 0.000000454 0.000834855 3 6 -0.000344825 0.000036522 -0.000141952 4 6 -0.000546378 -0.000011581 -0.001250827 5 6 -0.000546344 0.000011997 -0.001250701 6 6 -0.000344783 -0.000036492 -0.000141780 7 6 -0.000182360 0.000123692 0.001323559 8 6 -0.000182364 -0.000124194 0.001323601 9 1 -0.000028430 0.000003104 -0.000013224 10 1 -0.000048362 0.000004086 -0.000183216 11 1 -0.000048359 -0.000004021 -0.000183197 12 1 -0.000028424 -0.000003101 -0.000013197 13 1 -0.000030721 0.000084800 0.000145883 14 1 -0.000030715 -0.000084863 0.000145867 15 1 -0.000024803 0.000042871 0.000170215 16 1 -0.000024798 -0.000042927 0.000170186 17 16 0.000802830 -0.000000007 0.000198868 18 8 -0.000827857 0.000000267 -0.001982657 19 8 0.002781161 0.000000164 0.000012826 ------------------------------------------------------------------- Cartesian Forces: Max 0.002781161 RMS 0.000625370 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 = 0.005586164 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 = 12.21054 # 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 -0.708125 0.711777 -0.320189 2 6 0 -0.708108 -0.711679 -0.320439 3 6 0 -1.893303 -1.412023 -0.124758 4 6 0 -3.081385 -0.697448 0.096188 5 6 0 -3.081402 0.697344 0.096427 6 6 0 -1.893338 1.412025 -0.124269 7 6 0 0.649524 1.325573 -0.420620 8 6 0 0.649554 -1.325408 -0.421095 9 1 0 -1.899971 -2.500225 -0.121350 10 1 0 -4.007704 -1.241860 0.276570 11 1 0 -4.007735 1.241671 0.276995 12 1 0 -1.900032 2.500226 -0.120484 13 1 0 0.884704 1.654801 -1.451355 14 1 0 0.884738 -1.654258 -1.451950 15 1 0 0.743323 -2.245823 0.186111 16 1 0 0.743269 2.245772 0.186918 17 16 0 1.703586 -0.000006 0.143417 18 8 0 2.953701 0.000140 -0.580724 19 8 0 1.732678 -0.000267 1.588272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423455 0.000000 3 C 2.439953 1.390490 0.000000 4 C 2.791352 2.409611 1.403914 0.000000 5 C 2.409611 2.791353 2.431035 1.394792 0.000000 6 C 1.390490 2.439953 2.824048 2.431035 1.403914 7 C 1.493333 2.450224 3.748058 4.275440 3.818615 8 C 2.450224 1.493333 2.561531 3.818616 4.275441 9 H 3.431763 2.158489 1.088228 2.166349 3.415795 10 H 3.880727 3.394826 2.158868 1.089490 2.156617 11 H 3.394826 3.880727 3.416771 2.156617 1.089490 12 H 2.158489 3.431763 3.912257 3.415795 2.166349 13 H 2.169316 3.068590 4.345410 4.863931 4.363754 14 H 3.068585 2.169316 3.088305 4.363754 4.863926 15 H 3.333232 2.171830 2.782743 4.127220 4.826883 16 H 2.171829 3.333230 4.519748 4.826878 4.127218 17 S 2.556934 2.556933 3.873412 4.835763 4.835764 18 O 3.739421 3.739422 5.069078 6.112863 6.112863 19 O 3.179112 3.179107 4.251502 5.087984 5.087989 6 7 8 9 10 6 C 0.000000 7 C 2.561531 0.000000 8 C 3.748059 2.650981 0.000000 9 H 3.912257 4.607193 2.823141 0.000000 10 H 3.416771 5.363540 4.709965 2.486837 0.000000 11 H 2.158868 4.709964 5.363541 4.313135 2.483531 12 H 1.088228 2.823141 4.607193 5.000451 4.313135 13 H 3.088302 1.107301 3.162021 5.175671 5.942392 14 H 4.345403 3.162018 1.107301 3.200120 5.205174 15 H 4.519753 3.623782 1.106641 2.673248 4.856787 16 H 2.782744 1.106642 3.623781 5.441161 5.894349 17 S 3.873415 1.785034 1.785034 4.393953 5.846260 18 O 5.069078 2.663013 2.663015 5.479141 7.123108 19 O 4.251513 2.639455 2.639452 4.729560 6.017815 11 12 13 14 15 11 H 0.000000 12 H 2.486837 0.000000 13 H 5.205173 3.200112 0.000000 14 H 5.942386 5.175662 3.309058 0.000000 15 H 5.894356 5.441168 4.232747 1.747338 0.000000 16 H 4.856786 2.673253 1.747338 4.232745 4.491595 17 S 5.846263 4.393958 2.439724 2.439724 2.442871 18 O 7.123108 5.479140 2.788664 2.788668 3.243170 19 O 6.017824 4.729577 3.563375 3.563374 2.826199 16 17 18 19 16 H 0.000000 17 S 2.442871 0.000000 18 O 3.243169 1.444703 0.000000 19 O 2.826201 1.445147 2.489064 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4904460 0.7048730 0.6281657 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6122330875 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.961460999317E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-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=8.09D-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 -0.000166283 -0.000000323 0.000802158 2 6 -0.000166295 0.000000017 0.000802126 3 6 -0.000326040 0.000035723 -0.000140240 4 6 -0.000510629 -0.000011542 -0.001206774 5 6 -0.000510601 0.000011946 -0.001206662 6 6 -0.000326006 -0.000035690 -0.000140089 7 6 -0.000175478 0.000119359 0.001287210 8 6 -0.000175481 -0.000119846 0.001287245 9 1 -0.000026844 0.000003041 -0.000013051 10 1 -0.000044301 0.000004048 -0.000176456 11 1 -0.000044299 -0.000003985 -0.000176439 12 1 -0.000026840 -0.000003037 -0.000013028 13 1 -0.000029322 0.000082271 0.000143505 14 1 -0.000029317 -0.000082333 0.000143488 15 1 -0.000024210 0.000043282 0.000165259 16 1 -0.000024205 -0.000043336 0.000165232 17 16 0.000758276 -0.000000009 0.000194156 18 8 -0.000834689 0.000000263 -0.001904938 19 8 0.002682565 0.000000150 -0.000012700 ------------------------------------------------------------------- Cartesian Forces: Max 0.002682565 RMS 0.000603401 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 = 0.005839319 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 = 12.45485 # 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 -0.709374 0.711689 -0.313437 2 6 0 -0.709357 -0.711593 -0.313687 3 6 0 -1.895982 -1.411890 -0.125971 4 6 0 -3.085731 -0.697460 0.086002 5 6 0 -3.085748 0.697360 0.086243 6 6 0 -1.896016 1.411892 -0.125481 7 6 0 0.647970 1.326537 -0.409686 8 6 0 0.648000 -1.326375 -0.410161 9 1 0 -1.902626 -2.500101 -0.122684 10 1 0 -4.013425 -1.241893 0.259088 11 1 0 -4.013455 1.241711 0.259515 12 1 0 -1.902686 2.500102 -0.121816 13 1 0 0.882037 1.663619 -1.438267 14 1 0 0.882072 -1.663082 -1.438864 15 1 0 0.740931 -2.242672 0.203600 16 1 0 0.740877 2.242615 0.204405 17 16 0 1.705849 -0.000006 0.143983 18 8 0 2.948598 0.000141 -0.592967 19 8 0 1.749694 -0.000267 1.588466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423282 0.000000 3 C 2.439830 1.390587 0.000000 4 C 2.791473 2.409793 1.403867 0.000000 5 C 2.409793 2.791473 2.430948 1.394820 0.000000 6 C 1.390587 2.439830 2.823781 2.430948 1.403867 7 C 1.493213 2.450617 3.748489 4.275838 3.818698 8 C 2.450617 1.493213 2.561235 3.818699 4.275838 9 H 3.431593 2.158503 1.088237 2.166288 3.415726 10 H 3.880853 3.395019 2.158873 1.089488 2.156655 11 H 3.395019 3.880853 3.416707 2.156655 1.089488 12 H 2.158503 3.431593 3.911999 3.415726 2.166288 13 H 2.168871 3.072271 4.347214 4.862229 4.359025 14 H 3.072267 2.168871 3.082916 4.359025 4.862224 15 H 3.331510 2.171434 2.784265 4.128541 4.827114 16 H 2.171434 3.331508 4.518582 4.827109 4.128539 17 S 2.559110 2.559109 3.878077 4.842421 4.842422 18 O 3.737004 3.737004 5.067729 6.112346 6.112346 19 O 3.189221 3.189217 4.268833 5.111243 5.111248 6 7 8 9 10 6 C 0.000000 7 C 2.561235 0.000000 8 C 3.748489 2.652912 0.000000 9 H 3.911999 4.607718 2.822405 0.000000 10 H 3.416707 5.364018 4.709980 2.486827 0.000000 11 H 2.158873 4.709980 5.364019 4.313100 2.483604 12 H 1.088237 2.822405 4.607719 5.000203 4.313100 13 H 3.082913 1.107425 3.170464 5.178965 5.940418 14 H 4.347208 3.170462 1.107425 3.191782 5.198685 15 H 4.518586 3.622708 1.106770 2.676028 4.858862 16 H 2.784266 1.106770 3.622707 5.439527 5.894758 17 S 3.878080 1.784762 1.784762 4.398031 5.853685 18 O 5.067729 2.661918 2.661919 5.477842 7.123090 19 O 4.268842 2.639473 2.639471 4.745171 6.043378 11 12 13 14 15 11 H 0.000000 12 H 2.486827 0.000000 13 H 5.198684 3.191775 0.000000 14 H 5.940412 5.178957 3.326702 0.000000 15 H 5.894764 5.439532 4.239664 1.747436 0.000000 16 H 4.858861 2.676032 1.747436 4.239662 4.485287 17 S 5.853687 4.398036 2.439228 2.439228 2.442165 18 O 7.123090 5.477841 2.784307 2.784311 3.246309 19 O 6.043386 4.745186 3.561244 3.561243 2.822027 16 17 18 19 16 H 0.000000 17 S 2.442165 0.000000 18 O 3.246309 1.444825 0.000000 19 O 2.822030 1.445149 2.489181 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4926033 0.7034053 0.6267399 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5295414490 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_2.chk" B after Tr= -0.000291 0.000000 0.000273 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.964518925251E-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 -0.000160351 0.000000138 0.000770278 2 6 -0.000160362 -0.000000430 0.000770252 3 6 -0.000307839 0.000034932 -0.000138275 4 6 -0.000476420 -0.000011490 -0.001163517 5 6 -0.000476394 0.000011882 -0.001163417 6 6 -0.000307810 -0.000034898 -0.000138144 7 6 -0.000168677 0.000115000 0.001250868 8 6 -0.000168679 -0.000115472 0.001250896 9 1 -0.000025310 0.000002977 -0.000012852 10 1 -0.000040433 0.000004011 -0.000169842 11 1 -0.000040431 -0.000003950 -0.000169827 12 1 -0.000025306 -0.000002974 -0.000012831 13 1 -0.000027983 0.000079699 0.000141081 14 1 -0.000027978 -0.000079758 0.000141065 15 1 -0.000023606 0.000043653 0.000160259 16 1 -0.000023601 -0.000043705 0.000160232 17 16 0.000715485 -0.000000012 0.000189228 18 8 -0.000839549 0.000000258 -0.001828543 19 8 0.002585244 0.000000139 -0.000036911 ------------------------------------------------------------------- Cartesian Forces: Max 0.002585244 RMS 0.000581839 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 = 0.006109446 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 = 12.69916 # 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 -0.710618 0.711601 -0.306717 2 6 0 -0.710601 -0.711508 -0.306968 3 6 0 -1.898601 -1.411758 -0.127209 4 6 0 -3.089937 -0.697473 0.075825 5 6 0 -3.089954 0.697376 0.076067 6 6 0 -1.898634 1.411760 -0.126717 7 6 0 0.646419 1.327495 -0.398677 8 6 0 0.646449 -1.327338 -0.399152 9 1 0 -1.905218 -2.499978 -0.124045 10 1 0 -4.018943 -1.241926 0.241648 11 1 0 -4.018973 1.241749 0.242076 12 1 0 -1.905277 2.499979 -0.123175 13 1 0 0.879419 1.672513 -1.424999 14 1 0 0.879454 -1.671981 -1.425598 15 1 0 0.738520 -2.239405 0.221233 16 1 0 0.738466 2.239342 0.222035 17 16 0 1.708054 -0.000006 0.144552 18 8 0 2.943286 0.000143 -0.605157 19 8 0 1.766689 -0.000266 1.588516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423109 0.000000 3 C 2.439709 1.390685 0.000000 4 C 2.791592 2.409972 1.403819 0.000000 5 C 2.409972 2.791592 2.430861 1.394848 0.000000 6 C 1.390685 2.439709 2.823518 2.430861 1.403819 7 C 1.493094 2.451009 3.748910 4.276213 3.818758 8 C 2.451009 1.493094 2.560929 3.818758 4.276214 9 H 3.431426 2.158517 1.088245 2.166226 3.415658 10 H 3.880977 3.395209 2.158876 1.089485 2.156694 11 H 3.395209 3.880977 3.416643 2.156694 1.089485 12 H 2.158517 3.431426 3.911745 3.415658 2.166226 13 H 2.168437 3.075990 4.349066 4.860565 4.354309 14 H 3.075986 2.168437 3.077518 4.354309 4.860561 15 H 3.329740 2.171041 2.785824 4.129864 4.827315 16 H 2.171040 3.329738 4.517369 4.827310 4.129863 17 S 2.561250 2.561249 3.882635 4.848907 4.848908 18 O 3.734468 3.734468 5.066139 6.111479 6.111479 19 O 3.199330 3.199327 4.286067 5.134311 5.134315 6 7 8 9 10 6 C 0.000000 7 C 2.560929 0.000000 8 C 3.748910 2.654833 0.000000 9 H 3.911745 4.608234 2.821661 0.000000 10 H 3.416643 5.364470 4.709968 2.486817 0.000000 11 H 2.158876 4.709968 5.364470 4.313065 2.483675 12 H 1.088245 2.821661 4.608235 4.999958 4.313065 13 H 3.077516 1.107548 3.178952 5.182312 5.938485 14 H 4.349060 3.178951 1.107548 3.183397 5.192200 15 H 4.517373 3.621540 1.106897 2.678892 4.860949 16 H 2.785825 1.106897 3.621539 5.437830 5.895129 17 S 3.882637 1.784496 1.784496 4.402015 5.860911 18 O 5.066138 2.660844 2.660846 5.476318 7.122670 19 O 4.286075 2.639487 2.639485 4.760707 6.068716 11 12 13 14 15 11 H 0.000000 12 H 2.486817 0.000000 13 H 5.192199 3.183391 0.000000 14 H 5.938480 5.182305 3.344494 0.000000 15 H 5.895134 5.437835 4.246532 1.747536 0.000000 16 H 4.860948 2.678895 1.747536 4.246530 4.478747 17 S 5.860913 4.402019 2.438739 2.438739 2.441472 18 O 7.122670 5.476317 2.780019 2.780022 3.249537 19 O 6.068722 4.760719 3.559032 3.559031 2.817861 16 17 18 19 16 H 0.000000 17 S 2.441472 0.000000 18 O 3.249536 1.444943 0.000000 19 O 2.817863 1.445154 2.489293 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4946771 0.7019770 0.6253530 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4489429616 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967468836208E-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=1.22D-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 -0.000154443 0.000000603 0.000739224 2 6 -0.000154453 -0.000000883 0.000739201 3 6 -0.000290229 0.000034151 -0.000136088 4 6 -0.000443703 -0.000011431 -0.001121047 5 6 -0.000443682 0.000011810 -0.001120959 6 6 -0.000290205 -0.000034117 -0.000135974 7 6 -0.000161964 0.000110630 0.001214565 8 6 -0.000161966 -0.000111085 0.001214588 9 1 -0.000023827 0.000002915 -0.000012628 10 1 -0.000036750 0.000003975 -0.000163370 11 1 -0.000036749 -0.000003916 -0.000163357 12 1 -0.000023823 -0.000002911 -0.000012609 13 1 -0.000026701 0.000077087 0.000138617 14 1 -0.000026697 -0.000077144 0.000138600 15 1 -0.000022992 0.000043984 0.000155220 16 1 -0.000022987 -0.000044036 0.000155195 17 16 0.000674415 -0.000000013 0.000184127 18 8 -0.000842513 0.000000252 -0.001753509 19 8 0.002489267 0.000000128 -0.000059796 ------------------------------------------------------------------- Cartesian Forces: Max 0.002489267 RMS 0.000560684 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 = 0.006397942 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.94347 # 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 -0.711856 0.711514 -0.300029 2 6 0 -0.711839 -0.711424 -0.300280 3 6 0 -1.901157 -1.411627 -0.128471 4 6 0 -3.094005 -0.697486 0.065658 5 6 0 -3.094022 0.697392 0.065900 6 6 0 -1.901191 1.411630 -0.127978 7 6 0 0.644871 1.328447 -0.387593 8 6 0 0.644901 -1.328294 -0.388068 9 1 0 -1.907745 -2.499857 -0.125431 10 1 0 -4.024259 -1.241957 0.224249 11 1 0 -4.024289 1.241787 0.224679 12 1 0 -1.907804 2.499859 -0.124559 13 1 0 0.876848 1.681478 -1.411549 14 1 0 0.876884 -1.680951 -1.412151 15 1 0 0.736089 -2.236021 0.239004 16 1 0 0.736036 2.235951 0.239804 17 16 0 1.710200 -0.000007 0.145126 18 8 0 2.937763 0.000145 -0.617292 19 8 0 1.783661 -0.000265 1.588419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422938 0.000000 3 C 2.439590 1.390784 0.000000 4 C 2.791710 2.410149 1.403770 0.000000 5 C 2.410149 2.791710 2.430776 1.394878 0.000000 6 C 1.390785 2.439590 2.823258 2.430776 1.403770 7 C 1.492977 2.451399 3.749322 4.276568 3.818796 8 C 2.451399 1.492977 2.560615 3.818796 4.276568 9 H 3.431260 2.158531 1.088254 2.166165 3.415591 10 H 3.881099 3.395397 2.158879 1.089483 2.156732 11 H 3.395397 3.881099 3.416578 2.156732 1.089483 12 H 2.158531 3.431260 3.911494 3.415591 2.166165 13 H 2.168014 3.079744 4.350966 4.858938 4.349608 14 H 3.079741 2.168014 3.072114 4.349608 4.858935 15 H 3.327922 2.170649 2.787423 4.131193 4.827486 16 H 2.170649 3.327920 4.516109 4.827483 4.131192 17 S 2.563353 2.563352 3.887085 4.855221 4.855222 18 O 3.731812 3.731812 5.064306 6.110265 6.110264 19 O 3.209435 3.209432 4.303201 5.157184 5.157187 6 7 8 9 10 6 C 0.000000 7 C 2.560615 0.000000 8 C 3.749322 2.656741 0.000000 9 H 3.911494 4.608741 2.820912 0.000000 10 H 3.416578 5.364895 4.709930 2.486809 0.000000 11 H 2.158879 4.709930 5.364896 4.313031 2.483744 12 H 1.088254 2.820912 4.608741 4.999716 4.313031 13 H 3.072112 1.107668 3.187482 5.185713 5.936595 14 H 4.350961 3.187480 1.107668 3.174967 5.185723 15 H 4.516113 3.620273 1.107024 2.681843 4.863053 16 H 2.787424 1.107024 3.620272 5.436070 5.895464 17 S 3.887087 1.784238 1.784238 4.405903 5.867940 18 O 5.064306 2.659794 2.659795 5.474567 7.121851 19 O 4.303208 2.639497 2.639495 4.776162 6.093824 11 12 13 14 15 11 H 0.000000 12 H 2.486809 0.000000 13 H 5.185722 3.174962 0.000000 14 H 5.936590 5.185707 3.362429 0.000000 15 H 5.895468 5.436074 4.253344 1.747638 0.000000 16 H 4.863053 2.681846 1.747638 4.253342 4.471972 17 S 5.867941 4.405906 2.438258 2.438258 2.440792 18 O 7.121850 5.474566 2.775805 2.775808 3.252852 19 O 6.093830 4.776173 3.556737 3.556736 2.813704 16 17 18 19 16 H 0.000000 17 S 2.440792 0.000000 18 O 3.252852 1.445058 0.000000 19 O 2.813706 1.445162 2.489400 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4966690 0.7005881 0.6240048 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3704414652 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.970312676425E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.51D-04 Max=8.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.77D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.42D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.59D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.75D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.19D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.49D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000148574 0.000001076 0.000708974 2 6 -0.000148582 -0.000001343 0.000708955 3 6 -0.000273204 0.000033382 -0.000133707 4 6 -0.000412445 -0.000011360 -0.001079357 5 6 -0.000412427 0.000011727 -0.001079281 6 6 -0.000273182 -0.000033346 -0.000133608 7 6 -0.000155346 0.000106254 0.001178331 8 6 -0.000155347 -0.000106694 0.001178349 9 1 -0.000022395 0.000002853 -0.000012383 10 1 -0.000033247 0.000003940 -0.000157037 11 1 -0.000033246 -0.000003884 -0.000157025 12 1 -0.000022392 -0.000002850 -0.000012368 13 1 -0.000025474 0.000074440 0.000136112 14 1 -0.000025470 -0.000074495 0.000136095 15 1 -0.000022370 0.000044275 0.000150151 16 1 -0.000022365 -0.000044325 0.000150127 17 16 0.000635028 -0.000000015 0.000178894 18 8 -0.000843653 0.000000246 -0.001679873 19 8 0.002394691 0.000000119 -0.000081348 ------------------------------------------------------------------- Cartesian Forces: Max 0.002394691 RMS 0.000539938 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 = 0.006705929 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.18778 # 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 -0.713087 0.711428 -0.293372 2 6 0 -0.713070 -0.711340 -0.293623 3 6 0 -1.903652 -1.411499 -0.129756 4 6 0 -3.097934 -0.697500 0.055500 5 6 0 -3.097951 0.697410 0.055743 6 6 0 -1.903685 1.411502 -0.129263 7 6 0 0.643327 1.329393 -0.376436 8 6 0 0.643357 -1.329244 -0.376911 9 1 0 -1.910208 -2.499738 -0.126841 10 1 0 -4.029374 -1.241988 0.206891 11 1 0 -4.029404 1.241823 0.207322 12 1 0 -1.910267 2.499740 -0.125967 13 1 0 0.874326 1.690510 -1.397919 14 1 0 0.874362 -1.689989 -1.398523 15 1 0 0.733640 -2.232516 0.256909 16 1 0 0.733587 2.232440 0.257708 17 16 0 1.712286 -0.000007 0.145703 18 8 0 2.932031 0.000147 -0.629369 19 8 0 1.800606 -0.000264 1.588174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422768 0.000000 3 C 2.439474 1.390885 0.000000 4 C 2.791825 2.410323 1.403719 0.000000 5 C 2.410323 2.791825 2.430691 1.394909 0.000000 6 C 1.390885 2.439474 2.823001 2.430691 1.403719 7 C 1.492862 2.451787 3.749725 4.276903 3.818814 8 C 2.451787 1.492862 2.560294 3.818814 4.276903 9 H 3.431096 2.158547 1.088262 2.166104 3.415527 10 H 3.881219 3.395582 2.158880 1.089480 2.156771 11 H 3.395582 3.881219 3.416514 2.156771 1.089480 12 H 2.158547 3.431096 3.911246 3.415527 2.166104 13 H 2.167603 3.083533 4.352913 4.857352 4.344924 14 H 3.083530 2.167602 3.066706 4.344923 4.857349 15 H 3.326054 2.170261 2.789065 4.132530 4.827631 16 H 2.170261 3.326052 4.514803 4.827628 4.132529 17 S 2.565416 2.565415 3.891426 4.861364 4.861365 18 O 3.729035 3.729035 5.062231 6.108702 6.108702 19 O 3.219530 3.219527 4.320230 5.179857 5.179860 6 7 8 9 10 6 C 0.000000 7 C 2.560294 0.000000 8 C 3.749725 2.658636 0.000000 9 H 3.911246 4.609238 2.820158 0.000000 10 H 3.416514 5.365296 4.709868 2.486800 0.000000 11 H 2.158880 4.709868 5.365297 4.312996 2.483811 12 H 1.088262 2.820158 4.609239 4.999478 4.312996 13 H 3.066704 1.107787 3.196047 5.189166 5.934748 14 H 4.352909 3.196045 1.107788 3.166497 5.179256 15 H 4.514806 3.618905 1.107149 2.684885 4.865178 16 H 2.789066 1.107149 3.618904 5.434247 5.895764 17 S 3.891428 1.783986 1.783986 4.409694 5.874771 18 O 5.062231 2.658766 2.658767 5.472590 7.120632 19 O 4.320236 2.639503 2.639502 4.791533 6.118700 11 12 13 14 15 11 H 0.000000 12 H 2.486800 0.000000 13 H 5.179255 3.166492 0.000000 14 H 5.934744 5.189160 3.380499 0.000000 15 H 5.895768 5.434251 4.260091 1.747740 0.000000 16 H 4.865177 2.684888 1.747740 4.260090 4.464955 17 S 5.874772 4.409697 2.437784 2.437784 2.440125 18 O 7.120632 5.472589 2.771669 2.771671 3.256255 19 O 6.118705 4.791542 3.554358 3.554358 2.809560 16 17 18 19 16 H 0.000000 17 S 2.440126 0.000000 18 O 3.256254 1.445169 0.000000 19 O 2.809561 1.445173 2.489502 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4985810 0.6992384 0.6226950 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2940406948 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973052384919E-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=7.52D-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 -0.000142764 0.000001572 0.000679508 2 6 -0.000142771 -0.000001827 0.000679492 3 6 -0.000256737 0.000032618 -0.000131155 4 6 -0.000382622 -0.000011254 -0.001038447 5 6 -0.000382606 0.000011608 -0.001038378 6 6 -0.000256720 -0.000032583 -0.000131071 7 6 -0.000148830 0.000101887 0.001142197 8 6 -0.000148831 -0.000102312 0.001142209 9 1 -0.000021013 0.000002794 -0.000012121 10 1 -0.000029925 0.000003904 -0.000150839 11 1 -0.000029924 -0.000003850 -0.000150829 12 1 -0.000021010 -0.000002790 -0.000012107 13 1 -0.000024302 0.000071761 0.000133570 14 1 -0.000024299 -0.000071815 0.000133553 15 1 -0.000021740 0.000044523 0.000145054 16 1 -0.000021737 -0.000044571 0.000145030 17 16 0.000597316 -0.000000015 0.000173545 18 8 -0.000843051 0.000000238 -0.001607651 19 8 0.002301565 0.000000111 -0.000101560 ------------------------------------------------------------------- Cartesian Forces: Max 0.002301565 RMS 0.000519598 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 = 0.007034693 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.43210 # 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 -0.714310 0.711342 -0.286747 2 6 0 -0.714293 -0.711257 -0.286998 3 6 0 -1.906082 -1.411373 -0.131064 4 6 0 -3.101726 -0.697514 0.045352 5 6 0 -3.101743 0.697427 0.045596 6 6 0 -1.906115 1.411376 -0.130570 7 6 0 0.641787 1.330330 -0.365207 8 6 0 0.641817 -1.330185 -0.365681 9 1 0 -1.912606 -2.499620 -0.128273 10 1 0 -4.034291 -1.242018 0.189575 11 1 0 -4.034320 1.241859 0.190008 12 1 0 -1.912665 2.499622 -0.127398 13 1 0 0.871849 1.699605 -1.384108 14 1 0 0.871886 -1.699090 -1.384715 15 1 0 0.731174 -2.228888 0.274945 16 1 0 0.731122 2.228806 0.275741 17 16 0 1.714314 -0.000007 0.146283 18 8 0 2.926091 0.000149 -0.641386 19 8 0 1.817520 -0.000263 1.587779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422599 0.000000 3 C 2.439360 1.390985 0.000000 4 C 2.791939 2.410494 1.403667 0.000000 5 C 2.410494 2.791939 2.430607 1.394941 0.000000 6 C 1.390985 2.439360 2.822749 2.430607 1.403667 7 C 1.492749 2.452171 3.750119 4.277218 3.818813 8 C 2.452171 1.492749 2.559966 3.818813 4.277219 9 H 3.430934 2.158562 1.088271 2.166043 3.415463 10 H 3.881337 3.395764 2.158880 1.089478 2.156809 11 H 3.395764 3.881337 3.416449 2.156809 1.089478 12 H 2.158562 3.430934 3.911003 3.415463 2.166043 13 H 2.167202 3.087354 4.354906 4.855805 4.340259 14 H 3.087351 2.167202 3.061296 4.340258 4.855802 15 H 3.324136 2.169876 2.790752 4.133878 4.827751 16 H 2.169876 3.324134 4.513451 4.827748 4.133877 17 S 2.567439 2.567439 3.895657 4.867334 4.867335 18 O 3.726135 3.726135 5.059913 6.106793 6.106793 19 O 3.229612 3.229610 4.337150 5.202328 5.202331 6 7 8 9 10 6 C 0.000000 7 C 2.559966 0.000000 8 C 3.750119 2.660515 0.000000 9 H 3.911003 4.609726 2.819400 0.000000 10 H 3.416449 5.365674 4.709784 2.486793 0.000000 11 H 2.158880 4.709784 5.365674 4.312962 2.483877 12 H 1.088271 2.819400 4.609727 4.999243 4.312962 13 H 3.061294 1.107905 3.204643 5.192669 5.932945 14 H 4.354902 3.204642 1.107905 3.157989 5.172802 15 H 4.513454 3.617432 1.107274 2.688021 4.867326 16 H 2.790753 1.107274 3.617432 5.432360 5.896033 17 S 3.895659 1.783741 1.783741 4.413389 5.881405 18 O 5.059912 2.657763 2.657764 5.470386 7.119016 19 O 4.337155 2.639504 2.639503 4.806814 6.143339 11 12 13 14 15 11 H 0.000000 12 H 2.486793 0.000000 13 H 5.172801 3.157984 0.000000 14 H 5.932942 5.192664 3.398695 0.000000 15 H 5.896036 5.432364 4.266768 1.747844 0.000000 16 H 4.867325 2.688023 1.747844 4.266767 4.457694 17 S 5.881406 4.413391 2.437319 2.437319 2.439473 18 O 7.119016 5.470385 2.767616 2.767618 3.259743 19 O 6.143344 4.806822 3.551895 3.551895 2.805432 16 17 18 19 16 H 0.000000 17 S 2.439474 0.000000 18 O 3.259743 1.445277 0.000000 19 O 2.805433 1.445187 2.489600 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5004147 0.6979278 0.6214234 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2197429885 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.975689892802E-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 -0.000136999 0.000002048 0.000650816 2 6 -0.000137005 -0.000002291 0.000650800 3 6 -0.000240886 0.000031873 -0.000128443 4 6 -0.000354164 -0.000011168 -0.000998312 5 6 -0.000354151 0.000011510 -0.000998253 6 6 -0.000240872 -0.000031837 -0.000128371 7 6 -0.000142416 0.000097532 0.001106182 8 6 -0.000142417 -0.000097942 0.001106190 9 1 -0.000019684 0.000002734 -0.000011844 10 1 -0.000026766 0.000003870 -0.000144778 11 1 -0.000026765 -0.000003819 -0.000144770 12 1 -0.000019682 -0.000002731 -0.000011833 13 1 -0.000023180 0.000069056 0.000130992 14 1 -0.000023176 -0.000069107 0.000130975 15 1 -0.000021107 0.000044727 0.000139937 16 1 -0.000021104 -0.000044774 0.000139916 17 16 0.000561169 -0.000000016 0.000168127 18 8 -0.000840735 0.000000231 -0.001536885 19 8 0.002209939 0.000000104 -0.000120446 ------------------------------------------------------------------- Cartesian Forces: Max 0.002209939 RMS 0.000499662 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 = 0.007386403 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.67641 # 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 -0.715524 0.711258 -0.280152 2 6 0 -0.715508 -0.711174 -0.280403 3 6 0 -1.908449 -1.411249 -0.132395 4 6 0 -3.105380 -0.697528 0.035215 5 6 0 -3.105396 0.697446 0.035459 6 6 0 -1.908482 1.411252 -0.131900 7 6 0 0.640251 1.331258 -0.353907 8 6 0 0.640281 -1.331117 -0.354381 9 1 0 -1.914938 -2.499505 -0.129728 10 1 0 -4.039010 -1.242047 0.172301 11 1 0 -4.039039 1.241894 0.172735 12 1 0 -1.914996 2.499507 -0.128851 13 1 0 0.869419 1.708760 -1.370117 14 1 0 0.869457 -1.708251 -1.370726 15 1 0 0.728692 -2.225136 0.293106 16 1 0 0.728640 2.225047 0.293900 17 16 0 1.716283 -0.000007 0.146865 18 8 0 2.919943 0.000150 -0.653340 19 8 0 1.834400 -0.000263 1.587233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422432 0.000000 3 C 2.439249 1.391086 0.000000 4 C 2.792051 2.410662 1.403615 0.000000 5 C 2.410662 2.792051 2.430524 1.394974 0.000000 6 C 1.391086 2.439249 2.822501 2.430524 1.403615 7 C 1.492637 2.452552 3.750504 4.277516 3.818795 8 C 2.452552 1.492637 2.559634 3.818795 4.277516 9 H 3.430775 2.158578 1.088279 2.165982 3.415402 10 H 3.881452 3.395944 2.158879 1.089476 2.156847 11 H 3.395944 3.881452 3.416385 2.156847 1.089476 12 H 2.158578 3.430775 3.910763 3.415402 2.165982 13 H 2.166813 3.091206 4.356944 4.854298 4.335615 14 H 3.091204 2.166813 3.055885 4.335615 4.854296 15 H 3.322167 2.169494 2.792486 4.135239 4.827846 16 H 2.169494 3.322166 4.512052 4.827844 4.135238 17 S 2.569421 2.569420 3.899778 4.873134 4.873134 18 O 3.723112 3.723112 5.057351 6.104537 6.104537 19 O 3.239676 3.239674 4.353955 5.224593 5.224595 6 7 8 9 10 6 C 0.000000 7 C 2.559634 0.000000 8 C 3.750504 2.662375 0.000000 9 H 3.910763 4.610204 2.818642 0.000000 10 H 3.416385 5.366029 4.709681 2.486786 0.000000 11 H 2.158879 4.709681 5.366030 4.312929 2.483941 12 H 1.088279 2.818642 4.610205 4.999012 4.312929 13 H 3.055884 1.108020 3.213265 5.196220 5.931188 14 H 4.356941 3.213264 1.108020 3.149446 5.166365 15 H 4.512055 3.615852 1.107396 2.691253 4.869501 16 H 2.792486 1.107396 3.615851 5.430410 5.896271 17 S 3.899779 1.783503 1.783502 4.416985 5.887843 18 O 5.057350 2.656784 2.656785 5.467953 7.117005 19 O 4.353959 2.639501 2.639500 4.822002 6.167739 11 12 13 14 15 11 H 0.000000 12 H 2.486786 0.000000 13 H 5.166364 3.149443 0.000000 14 H 5.931185 5.196216 3.417011 0.000000 15 H 5.896274 5.430413 4.273366 1.747948 0.000000 16 H 4.869501 2.691256 1.747948 4.273365 4.450184 17 S 5.887845 4.416987 2.436861 2.436862 2.438836 18 O 7.117004 5.467952 2.763650 2.763651 3.263317 19 O 6.167743 4.822009 3.549347 3.549347 2.801324 16 17 18 19 16 H 0.000000 17 S 2.438836 0.000000 18 O 3.263317 1.445381 0.000000 19 O 2.801325 1.445203 2.489693 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5021719 0.6966562 0.6201900 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1475512398 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.978227120976E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-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 -0.000131304 0.000002522 0.000622879 2 6 -0.000131308 -0.000002754 0.000622863 3 6 -0.000225617 0.000031141 -0.000125589 4 6 -0.000327053 -0.000011078 -0.000958950 5 6 -0.000327042 0.000011407 -0.000958900 6 6 -0.000225605 -0.000031105 -0.000125529 7 6 -0.000136113 0.000093203 0.001070315 8 6 -0.000136114 -0.000093598 0.001070317 9 1 -0.000018406 0.000002676 -0.000011556 10 1 -0.000023771 0.000003837 -0.000138850 11 1 -0.000023770 -0.000003788 -0.000138844 12 1 -0.000018404 -0.000002672 -0.000011546 13 1 -0.000022106 0.000066325 0.000128378 14 1 -0.000022103 -0.000066375 0.000128362 15 1 -0.000020469 0.000044886 0.000134806 16 1 -0.000020465 -0.000044931 0.000134785 17 16 0.000526590 -0.000000017 0.000162655 18 8 -0.000836786 0.000000223 -0.001467588 19 8 0.002119845 0.000000097 -0.000138009 ------------------------------------------------------------------- Cartesian Forces: Max 0.002119845 RMS 0.000480128 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 = 0.007762493 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.92072 # 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 -0.716729 0.711174 -0.273587 2 6 0 -0.716712 -0.711093 -0.273838 3 6 0 -1.910750 -1.411127 -0.133746 4 6 0 -3.108897 -0.697543 0.025089 5 6 0 -3.108913 0.697464 0.025333 6 6 0 -1.910783 1.411131 -0.133251 7 6 0 0.638720 1.332175 -0.342538 8 6 0 0.638751 -1.332039 -0.343012 9 1 0 -1.917202 -2.499391 -0.131202 10 1 0 -4.043532 -1.242075 0.155069 11 1 0 -4.043561 1.241928 0.155503 12 1 0 -1.917260 2.499394 -0.130324 13 1 0 0.867035 1.717970 -1.355945 14 1 0 0.867073 -1.717467 -1.356557 15 1 0 0.726195 -2.221257 0.311388 16 1 0 0.726143 2.221162 0.312179 17 16 0 1.718192 -0.000007 0.147449 18 8 0 2.913587 0.000152 -0.665229 19 8 0 1.851244 -0.000262 1.586535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422268 0.000000 3 C 2.439140 1.391186 0.000000 4 C 2.792160 2.410827 1.403561 0.000000 5 C 2.410827 2.792160 2.430443 1.395007 0.000000 6 C 1.391186 2.439140 2.822258 2.430443 1.403561 7 C 1.492527 2.452929 3.750880 4.277796 3.818762 8 C 2.452929 1.492527 2.559297 3.818762 4.277796 9 H 3.430618 2.158595 1.088287 2.165922 3.415342 10 H 3.881565 3.396120 2.158877 1.089474 2.156885 11 H 3.396120 3.881565 3.416320 2.156885 1.089474 12 H 2.158595 3.430618 3.910528 3.415342 2.165922 13 H 2.166436 3.095087 4.359026 4.852833 4.330995 14 H 3.095085 2.166436 3.050477 4.330995 4.852831 15 H 3.320147 2.169116 2.794269 4.136617 4.827920 16 H 2.169116 3.320146 4.510608 4.827918 4.136616 17 S 2.571359 2.571359 3.903787 4.878761 4.878762 18 O 3.719963 3.719964 5.054544 6.101936 6.101936 19 O 3.249719 3.249718 4.370641 5.246647 5.246649 6 7 8 9 10 6 C 0.000000 7 C 2.559297 0.000000 8 C 3.750880 2.664214 0.000000 9 H 3.910528 4.610673 2.817884 0.000000 10 H 3.416320 5.366364 4.709559 2.486780 0.000000 11 H 2.158877 4.709559 5.366364 4.312896 2.484002 12 H 1.088287 2.817884 4.610673 4.998786 4.312896 13 H 3.050476 1.108133 3.221909 5.199818 5.929477 14 H 4.359023 3.221909 1.108133 3.140873 5.159947 15 H 4.510610 3.614160 1.107518 2.694586 4.871707 16 H 2.794269 1.107518 3.614160 5.428396 5.896482 17 S 3.903788 1.783271 1.783271 4.420482 5.894086 18 O 5.054543 2.655830 2.655831 5.465293 7.114599 19 O 4.370645 2.639493 2.639492 4.837091 6.191896 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 5.159946 3.140870 0.000000 14 H 5.929474 5.199815 3.435438 0.000000 15 H 5.896484 5.428399 4.279877 1.748053 0.000000 16 H 4.871707 2.694588 1.748053 4.279876 4.442420 17 S 5.894087 4.420484 2.436413 2.436413 2.438214 18 O 7.114599 5.465292 2.759776 2.759777 3.266975 19 O 6.191899 4.837097 3.546713 3.546713 2.797240 16 17 18 19 16 H 0.000000 17 S 2.438214 0.000000 18 O 3.266975 1.445481 0.000000 19 O 2.797241 1.445223 2.489782 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5038542 0.6954234 0.6189944 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0774677066 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.980665977299E-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 -0.000125686 0.000003001 0.000595683 2 6 -0.000125690 -0.000003222 0.000595671 3 6 -0.000210921 0.000030423 -0.000122607 4 6 -0.000301255 -0.000010976 -0.000920361 5 6 -0.000301247 0.000011293 -0.000920316 6 6 -0.000210911 -0.000030387 -0.000122557 7 6 -0.000129921 0.000088906 0.001034614 8 6 -0.000129921 -0.000089286 0.001034613 9 1 -0.000017178 0.000002618 -0.000011255 10 1 -0.000020935 0.000003805 -0.000133055 11 1 -0.000020934 -0.000003757 -0.000133050 12 1 -0.000017177 -0.000002615 -0.000011247 13 1 -0.000021082 0.000063576 0.000125731 14 1 -0.000021079 -0.000063624 0.000125715 15 1 -0.000019827 0.000044999 0.000129665 16 1 -0.000019824 -0.000045042 0.000129644 17 16 0.000493539 -0.000000017 0.000157143 18 8 -0.000831265 0.000000215 -0.001399771 19 8 0.002031316 0.000000092 -0.000154258 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031316 RMS 0.000460993 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 = 0.008164883 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 14.16503 # 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 -0.717923 0.711092 -0.267052 2 6 0 -0.717907 -0.711013 -0.267303 3 6 0 -1.912986 -1.411007 -0.135119 4 6 0 -3.112276 -0.697559 0.014973 5 6 0 -3.112292 0.697483 0.015218 6 6 0 -1.913019 1.411012 -0.134623 7 6 0 0.637195 1.333081 -0.331101 8 6 0 0.637225 -1.332949 -0.331575 9 1 0 -1.919400 -2.499280 -0.132697 10 1 0 -4.047859 -1.242102 0.137879 11 1 0 -4.047888 1.241961 0.138314 12 1 0 -1.919457 2.499283 -0.131818 13 1 0 0.864695 1.727232 -1.341592 14 1 0 0.864734 -1.726734 -1.342207 15 1 0 0.723683 -2.217250 0.329786 16 1 0 0.723632 2.217148 0.330575 17 16 0 1.720042 -0.000007 0.148035 18 8 0 2.907025 0.000154 -0.677051 19 8 0 1.868047 -0.000261 1.585683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422105 0.000000 3 C 2.439034 1.391287 0.000000 4 C 2.792268 2.410988 1.403507 0.000000 5 C 2.410988 2.792268 2.430363 1.395041 0.000000 6 C 1.391287 2.439034 2.822019 2.430363 1.403507 7 C 1.492420 2.453302 3.751246 4.278060 3.818713 8 C 2.453302 1.492420 2.558958 3.818714 4.278060 9 H 3.430464 2.158611 1.088294 2.165862 3.415284 10 H 3.881676 3.396293 2.158874 1.089471 2.156923 11 H 3.396293 3.881676 3.416256 2.156923 1.089471 12 H 2.158611 3.430464 3.910297 3.415284 2.165862 13 H 2.166070 3.098995 4.361151 4.851410 4.326401 14 H 3.098993 2.166070 3.045073 4.326401 4.851408 15 H 3.318076 2.168743 2.796103 4.138013 4.827973 16 H 2.168743 3.318075 4.509117 4.827972 4.138012 17 S 2.573254 2.573253 3.907684 4.884218 4.884218 18 O 3.716689 3.716689 5.051492 6.098990 6.098990 19 O 3.259737 3.259736 4.387205 5.268488 5.268489 6 7 8 9 10 6 C 0.000000 7 C 2.558958 0.000000 8 C 3.751247 2.666030 0.000000 9 H 3.910297 4.611131 2.817128 0.000000 10 H 3.416257 5.366678 4.709421 2.486775 0.000000 11 H 2.158874 4.709421 5.366678 4.312863 2.484062 12 H 1.088294 2.817128 4.611131 4.998563 4.312863 13 H 3.045072 1.108244 3.230570 5.203462 5.927813 14 H 4.361148 3.230569 1.108244 3.132274 5.153551 15 H 4.509119 3.612354 1.107638 2.698021 4.873947 16 H 2.796103 1.107638 3.612354 5.426318 5.896665 17 S 3.907685 1.783046 1.783046 4.423880 5.900134 18 O 5.051491 2.654902 2.654902 5.462404 7.111801 19 O 4.387208 2.639481 2.639480 4.852079 6.215806 11 12 13 14 15 11 H 0.000000 12 H 2.486775 0.000000 13 H 5.153550 3.132271 0.000000 14 H 5.927811 5.203459 3.453966 0.000000 15 H 5.896668 5.426321 4.286295 1.748159 0.000000 16 H 4.873946 2.698023 1.748159 4.286294 4.434398 17 S 5.900135 4.423881 2.435973 2.435973 2.437608 18 O 7.111801 5.462404 2.755998 2.755999 3.270715 19 O 6.215808 4.852084 3.543993 3.543993 2.793185 16 17 18 19 16 H 0.000000 17 S 2.437608 0.000000 18 O 3.270715 1.445577 0.000000 19 O 2.793186 1.445246 2.489867 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5054634 0.6942294 0.6178365 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0094943117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.983008353776E-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=1.65D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.62D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.16D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.45D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120152 0.000003473 0.000569218 2 6 -0.000120155 -0.000003684 0.000569208 3 6 -0.000196802 0.000029721 -0.000119507 4 6 -0.000276732 -0.000010874 -0.000882540 5 6 -0.000276725 0.000011178 -0.000882502 6 6 -0.000196794 -0.000029685 -0.000119467 7 6 -0.000123846 0.000084651 0.000999099 8 6 -0.000123846 -0.000085016 0.000999095 9 1 -0.000016001 0.000002562 -0.000010946 10 1 -0.000018252 0.000003773 -0.000127391 11 1 -0.000018252 -0.000003727 -0.000127387 12 1 -0.000016000 -0.000002559 -0.000010939 13 1 -0.000020103 0.000060810 0.000123052 14 1 -0.000020101 -0.000060857 0.000123035 15 1 -0.000019183 0.000045063 0.000124518 16 1 -0.000019180 -0.000045105 0.000124498 17 16 0.000461977 -0.000000018 0.000151607 18 8 -0.000824229 0.000000207 -0.001333445 19 8 0.001944377 0.000000087 -0.000169208 ------------------------------------------------------------------- Cartesian Forces: Max 0.001944377 RMS 0.000442253 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 = 0.008592857 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 14.40935 # 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 -0.719106 0.711011 -0.260546 2 6 0 -0.719090 -0.710934 -0.260797 3 6 0 -1.915155 -1.410890 -0.136512 4 6 0 -3.115518 -0.697574 0.004870 5 6 0 -3.115534 0.697502 0.005115 6 6 0 -1.915188 1.410895 -0.136015 7 6 0 0.635675 1.333974 -0.319598 8 6 0 0.635705 -1.333846 -0.320072 9 1 0 -1.921529 -2.499171 -0.134211 10 1 0 -4.051991 -1.242128 0.120731 11 1 0 -4.052020 1.241993 0.121167 12 1 0 -1.921586 2.499175 -0.133331 13 1 0 0.862400 1.736541 -1.327060 14 1 0 0.862439 -1.736049 -1.327678 15 1 0 0.721158 -2.213112 0.348294 16 1 0 0.721107 2.213004 0.349081 17 16 0 1.721834 -0.000007 0.148623 18 8 0 2.900257 0.000156 -0.688802 19 8 0 1.884806 -0.000261 1.584675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421945 0.000000 3 C 2.438930 1.391387 0.000000 4 C 2.792373 2.411146 1.403453 0.000000 5 C 2.411146 2.792373 2.430285 1.395076 0.000000 6 C 1.391387 2.438930 2.821785 2.430285 1.403453 7 C 1.492314 2.453670 3.751604 4.278308 3.818652 8 C 2.453670 1.492314 2.558616 3.818652 4.278308 9 H 3.430313 2.158628 1.088302 2.165804 3.415227 10 H 3.881783 3.396463 2.158871 1.089469 2.156961 11 H 3.396463 3.881783 3.416193 2.156961 1.089469 12 H 2.158628 3.430313 3.910071 3.415227 2.165804 13 H 2.165716 3.102928 4.363317 4.850030 4.321835 14 H 3.102927 2.165716 3.039676 4.321835 4.850028 15 H 3.315952 2.168374 2.797990 4.139430 4.828007 16 H 2.168374 3.315951 4.507581 4.828006 4.139430 17 S 2.575102 2.575102 3.911468 4.889503 4.889503 18 O 3.713288 3.713288 5.048194 6.095700 6.095699 19 O 3.269726 3.269725 4.403642 5.290111 5.290112 6 7 8 9 10 6 C 0.000000 7 C 2.558616 0.000000 8 C 3.751604 2.667820 0.000000 9 H 3.910071 4.611579 2.816375 0.000000 10 H 3.416193 5.366973 4.709269 2.486770 0.000000 11 H 2.158871 4.709269 5.366973 4.312832 2.484120 12 H 1.088302 2.816375 4.611579 4.998346 4.312832 13 H 3.039676 1.108352 3.239242 5.207149 5.926196 14 H 4.363315 3.239242 1.108352 3.123650 5.147180 15 H 4.507582 3.610430 1.107756 2.701562 4.876223 16 H 2.797990 1.107756 3.610430 5.424176 5.896825 17 S 3.911469 1.782829 1.782828 4.427178 5.905988 18 O 5.048194 2.654000 2.654000 5.459287 7.108612 19 O 4.403645 2.639464 2.639463 4.866961 6.239465 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 5.147180 3.123648 0.000000 14 H 5.926195 5.207147 3.472589 0.000000 15 H 5.896827 5.424178 4.292612 1.748265 0.000000 16 H 4.876223 2.701563 1.748265 4.292611 4.426116 17 S 5.905989 4.427179 2.435542 2.435542 2.437017 18 O 7.108611 5.459287 2.752320 2.752321 3.274537 19 O 6.239467 4.866965 3.541186 3.541186 2.789162 16 17 18 19 16 H 0.000000 17 S 2.437017 0.000000 18 O 3.274537 1.445670 0.000000 19 O 2.789163 1.445271 2.489948 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5070013 0.6930740 0.6167162 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9436352036 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.985256123889E-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=1.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.71D-05 Max=3.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.27D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.59D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 6 RMS=1.16D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114710 0.000003933 0.000543478 2 6 -0.000114714 -0.000004134 0.000543469 3 6 -0.000183246 0.000029034 -0.000116306 4 6 -0.000253451 -0.000010760 -0.000845488 5 6 -0.000253446 0.000011052 -0.000845455 6 6 -0.000183240 -0.000028999 -0.000116273 7 6 -0.000117912 0.000080490 0.000963788 8 6 -0.000117911 -0.000080841 0.000963782 9 1 -0.000014875 0.000002505 -0.000010626 10 1 -0.000015719 0.000003741 -0.000121854 11 1 -0.000015719 -0.000003698 -0.000121851 12 1 -0.000014875 -0.000002502 -0.000010620 13 1 -0.000019169 0.000058021 0.000120314 14 1 -0.000019167 -0.000058066 0.000120298 15 1 -0.000018535 0.000045077 0.000119384 16 1 -0.000018533 -0.000045117 0.000119365 17 16 0.000431877 -0.000000018 0.000146046 18 8 -0.000815719 0.000000198 -0.001268638 19 8 0.001859064 0.000000082 -0.000182812 ------------------------------------------------------------------- Cartesian Forces: Max 0.001859064 RMS 0.000423906 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 = 0.009045775 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 14.65366 # 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 -0.720277 0.710931 -0.254069 2 6 0 -0.720261 -0.710857 -0.254320 3 6 0 -1.917257 -1.410775 -0.137924 4 6 0 -3.118624 -0.697590 -0.005221 5 6 0 -3.118640 0.697521 -0.004976 6 6 0 -1.917289 1.410781 -0.137427 7 6 0 0.634161 1.334853 -0.308030 8 6 0 0.634191 -1.334730 -0.308505 9 1 0 -1.923589 -2.499064 -0.135743 10 1 0 -4.055930 -1.242153 0.103625 11 1 0 -4.055959 1.242024 0.104062 12 1 0 -1.923646 2.499069 -0.134862 13 1 0 0.860148 1.745891 -1.312349 14 1 0 0.860187 -1.745405 -1.312970 15 1 0 0.718621 -2.208842 0.366908 16 1 0 0.718570 2.208727 0.367693 17 16 0 1.723566 -0.000007 0.149211 18 8 0 2.893283 0.000158 -0.700482 19 8 0 1.901519 -0.000260 1.583512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421787 0.000000 3 C 2.438829 1.391486 0.000000 4 C 2.792476 2.411301 1.403398 0.000000 5 C 2.411301 2.792476 2.430208 1.395110 0.000000 6 C 1.391486 2.438829 2.821556 2.430208 1.403398 7 C 1.492211 2.454032 3.751952 4.278541 3.818579 8 C 2.454032 1.492211 2.558274 3.818579 4.278541 9 H 3.430164 2.158644 1.088309 2.165746 3.415172 10 H 3.881889 3.396629 2.158866 1.089467 2.156998 11 H 3.396629 3.881889 3.416130 2.156998 1.089467 12 H 2.158644 3.430164 3.909850 3.415172 2.165746 13 H 2.165374 3.106884 4.365524 4.848692 4.317298 14 H 3.106883 2.165374 3.034288 4.317298 4.848691 15 H 3.313776 2.168010 2.799932 4.140871 4.828024 16 H 2.168010 3.313775 4.506000 4.828022 4.140871 17 S 2.576905 2.576904 3.915138 4.894617 4.894617 18 O 3.709758 3.709758 5.044651 6.092066 6.092066 19 O 3.279682 3.279681 4.419949 5.311514 5.311515 6 7 8 9 10 6 C 0.000000 7 C 2.558274 0.000000 8 C 3.751952 2.669583 0.000000 9 H 3.909850 4.612016 2.815628 0.000000 10 H 3.416130 5.367250 4.709104 2.486766 0.000000 11 H 2.158866 4.709104 5.367250 4.312800 2.484176 12 H 1.088309 2.815628 4.612016 4.998133 4.312800 13 H 3.034288 1.108458 3.247920 5.210877 5.924628 14 H 4.365522 3.247920 1.108458 3.115008 5.140838 15 H 4.506001 3.608386 1.107873 2.705210 4.878539 16 H 2.799932 1.107873 3.608386 5.421969 5.896962 17 S 3.915139 1.782618 1.782618 4.430375 5.911648 18 O 5.044650 2.653124 2.653124 5.455942 7.105033 19 O 4.419951 2.639443 2.639442 4.881733 6.262872 11 12 13 14 15 11 H 0.000000 12 H 2.486766 0.000000 13 H 5.140838 3.115006 0.000000 14 H 5.924627 5.210875 3.491296 0.000000 15 H 5.896963 5.421971 4.298819 1.748372 0.000000 16 H 4.878539 2.705211 1.748372 4.298819 4.417569 17 S 5.911648 4.430376 2.435120 2.435120 2.436443 18 O 7.105033 5.455941 2.748746 2.748747 3.278438 19 O 6.262874 4.881736 3.538292 3.538292 2.785176 16 17 18 19 16 H 0.000000 17 S 2.436443 0.000000 18 O 3.278438 1.445758 0.000000 19 O 2.785176 1.445298 2.490025 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5084694 0.6919570 0.6156333 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8798867674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.987411138861E-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= 36 RMS=6.57D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.16D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109375 0.000004409 0.000518436 2 6 -0.000109378 -0.000004599 0.000518428 3 6 -0.000170254 0.000028365 -0.000113003 4 6 -0.000231379 -0.000010646 -0.000809190 5 6 -0.000231375 0.000010926 -0.000809163 6 6 -0.000170249 -0.000028330 -0.000112977 7 6 -0.000112065 0.000076337 0.000928699 8 6 -0.000112064 -0.000076674 0.000928691 9 1 -0.000013797 0.000002453 -0.000010300 10 1 -0.000013330 0.000003710 -0.000116447 11 1 -0.000013330 -0.000003669 -0.000116445 12 1 -0.000013796 -0.000002449 -0.000010295 13 1 -0.000018279 0.000055235 0.000117570 14 1 -0.000018277 -0.000055279 0.000117554 15 1 -0.000017888 0.000045040 0.000114242 16 1 -0.000017886 -0.000045079 0.000114224 17 16 0.000403185 -0.000000018 0.000140511 18 8 -0.000805827 0.000000190 -0.001205319 19 8 0.001775363 0.000000079 -0.000195215 ------------------------------------------------------------------- Cartesian Forces: Max 0.001775363 RMS 0.000405943 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 = 0.009539727 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 14.89797 # 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 -0.721436 0.710852 -0.247621 2 6 0 -0.721420 -0.710781 -0.247872 3 6 0 -1.919291 -1.410664 -0.139355 4 6 0 -3.121593 -0.697605 -0.015299 5 6 0 -3.121609 0.697540 -0.015054 6 6 0 -1.919323 1.410669 -0.138857 7 6 0 0.632653 1.335718 -0.296399 8 6 0 0.632683 -1.335598 -0.296874 9 1 0 -1.925580 -2.498960 -0.137293 10 1 0 -4.059677 -1.242177 0.086562 11 1 0 -4.059706 1.242054 0.086999 12 1 0 -1.925637 2.498965 -0.136411 13 1 0 0.857939 1.755280 -1.297460 14 1 0 0.857979 -1.754799 -1.298083 15 1 0 0.716073 -2.204438 0.385622 16 1 0 0.716022 2.204316 0.386406 17 16 0 1.725239 -0.000007 0.149800 18 8 0 2.886106 0.000160 -0.712086 19 8 0 1.918182 -0.000260 1.582192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421633 0.000000 3 C 2.438730 1.391584 0.000000 4 C 2.792576 2.411451 1.403344 0.000000 5 C 2.411451 2.792576 2.430132 1.395145 0.000000 6 C 1.391584 2.438730 2.821333 2.430132 1.403344 7 C 1.492110 2.454389 3.752291 4.278760 3.818496 8 C 2.454389 1.492110 2.557932 3.818496 4.278760 9 H 3.430019 2.158661 1.088317 2.165689 3.415119 10 H 3.881991 3.396791 2.158861 1.089466 2.157035 11 H 3.396791 3.881991 3.416068 2.157035 1.089466 12 H 2.158661 3.430019 3.909635 3.415119 2.165689 13 H 2.165044 3.110862 4.367769 4.847397 4.312793 14 H 3.110861 2.165044 3.028912 4.312793 4.847396 15 H 3.311547 2.167651 2.801931 4.142338 4.828024 16 H 2.167651 3.311546 4.504373 4.828023 4.142337 17 S 2.578659 2.578659 3.918693 4.899560 4.899560 18 O 3.706099 3.706100 5.040861 6.088090 6.088090 19 O 3.289601 3.289600 4.436120 5.332692 5.332693 6 7 8 9 10 6 C 0.000000 7 C 2.557932 0.000000 8 C 3.752291 2.671316 0.000000 9 H 3.909635 4.612443 2.814887 0.000000 10 H 3.416068 5.367510 4.708928 2.486762 0.000000 11 H 2.158861 4.708927 5.367510 4.312770 2.484231 12 H 1.088317 2.814887 4.612443 4.997925 4.312770 13 H 3.028911 1.108561 3.256599 5.214645 5.923108 14 H 4.367768 3.256599 1.108561 3.106350 5.134526 15 H 4.504374 3.606219 1.107988 2.708969 4.880899 16 H 2.801931 1.107988 3.606218 5.419699 5.897078 17 S 3.918694 1.782414 1.782414 4.433471 5.917114 18 O 5.040861 2.652275 2.652275 5.452368 7.101067 19 O 4.436121 2.639418 2.639417 4.896390 6.286022 11 12 13 14 15 11 H 0.000000 12 H 2.486762 0.000000 13 H 5.134526 3.106348 0.000000 14 H 5.923107 5.214643 3.510079 0.000000 15 H 5.897079 5.419700 4.304910 1.748478 0.000000 16 H 4.880898 2.708970 1.748478 4.304910 4.408754 17 S 5.917115 4.433472 2.434707 2.434707 2.435886 18 O 7.101066 5.452367 2.745281 2.745282 3.282416 19 O 6.286023 4.896393 3.535311 3.535311 2.781231 16 17 18 19 16 H 0.000000 17 S 2.435886 0.000000 18 O 3.282416 1.445842 0.000000 19 O 2.781232 1.445328 2.490098 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5098694 0.6908785 0.6145876 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8182525963 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.989475217738E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.68D-05 Max=3.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.21D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.67D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.93D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.55D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104144 0.000004871 0.000494081 2 6 -0.000104146 -0.000005052 0.000494074 3 6 -0.000157815 0.000027713 -0.000109610 4 6 -0.000210477 -0.000010528 -0.000773647 5 6 -0.000210474 0.000010796 -0.000773625 6 6 -0.000157811 -0.000027679 -0.000109590 7 6 -0.000106349 0.000072256 0.000893845 8 6 -0.000106349 -0.000072579 0.000893835 9 1 -0.000012766 0.000002400 -0.000009967 10 1 -0.000011079 0.000003680 -0.000111166 11 1 -0.000011079 -0.000003640 -0.000111164 12 1 -0.000012766 -0.000002397 -0.000009964 13 1 -0.000017432 0.000052442 0.000114797 14 1 -0.000017430 -0.000052484 0.000114782 15 1 -0.000017240 0.000044953 0.000109109 16 1 -0.000017238 -0.000044991 0.000109091 17 16 0.000375870 -0.000000018 0.000134993 18 8 -0.000794581 0.000000182 -0.001143505 19 8 0.001693305 0.000000076 -0.000206369 ------------------------------------------------------------------- Cartesian Forces: Max 0.001693305 RMS 0.000388361 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 = 0.010070624 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 = 15.14228 # 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 -0.722581 0.710775 -0.241200 2 6 0 -0.722565 -0.710706 -0.241451 3 6 0 -1.921256 -1.410554 -0.140804 4 6 0 -3.124427 -0.697621 -0.025365 5 6 0 -3.124443 0.697559 -0.025119 6 6 0 -1.921288 1.410561 -0.140306 7 6 0 0.631152 1.336566 -0.284707 8 6 0 0.631182 -1.336450 -0.285182 9 1 0 -1.927501 -2.498859 -0.138859 10 1 0 -4.063233 -1.242200 0.069540 11 1 0 -4.063262 1.242083 0.069978 12 1 0 -1.927559 2.498864 -0.137977 13 1 0 0.855773 1.764701 -1.282393 14 1 0 0.855812 -1.764226 -1.283019 15 1 0 0.713514 -2.199898 0.404431 16 1 0 0.713464 2.199771 0.405212 17 16 0 1.726853 -0.000007 0.150389 18 8 0 2.878726 0.000161 -0.723614 19 8 0 1.934792 -0.000259 1.580714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421481 0.000000 3 C 2.438635 1.391681 0.000000 4 C 2.792674 2.411598 1.403289 0.000000 5 C 2.411598 2.792674 2.430059 1.395180 0.000000 6 C 1.391681 2.438635 2.821115 2.430059 1.403289 7 C 1.492012 2.454739 3.752621 4.278965 3.818403 8 C 2.454739 1.492012 2.557592 3.818404 4.278965 9 H 3.429877 2.158677 1.088324 2.165633 3.415068 10 H 3.882091 3.396950 2.158855 1.089464 2.157071 11 H 3.396950 3.882091 3.416007 2.157071 1.089464 12 H 2.158677 3.429877 3.909424 3.415068 2.165633 13 H 2.164727 3.114859 4.370052 4.846146 4.308322 14 H 3.114858 2.164727 3.023548 4.308322 4.846145 15 H 3.309264 2.167298 2.803989 4.143833 4.828011 16 H 2.167298 3.309264 4.502702 4.828010 4.143833 17 S 2.580364 2.580364 3.922134 4.904332 4.904332 18 O 3.702311 3.702311 5.036825 6.083773 6.083773 19 O 3.299480 3.299479 4.452152 5.353643 5.353644 6 7 8 9 10 6 C 0.000000 7 C 2.557592 0.000000 8 C 3.752621 2.673016 0.000000 9 H 3.909424 4.612858 2.814155 0.000000 10 H 3.416007 5.367753 4.708742 2.486759 0.000000 11 H 2.158855 4.708742 5.367753 4.312740 2.484283 12 H 1.088324 2.814155 4.612858 4.997723 4.312740 13 H 3.023548 1.108662 3.265273 5.218450 5.921638 14 H 4.370051 3.265273 1.108662 3.097680 5.128249 15 H 4.502703 3.603925 1.108100 2.712841 4.883304 16 H 2.803990 1.108100 3.603924 5.417363 5.897175 17 S 3.922134 1.782217 1.782217 4.436466 5.922388 18 O 5.036825 2.651453 2.651454 5.448565 7.096714 19 O 4.452153 2.639389 2.639388 4.910931 6.308912 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 5.128249 3.097679 0.000000 14 H 5.921637 5.218449 3.528927 0.000000 15 H 5.897176 5.417365 4.310877 1.748585 0.000000 16 H 4.883303 2.712842 1.748585 4.310876 4.399669 17 S 5.922388 4.436466 2.434305 2.434305 2.435347 18 O 7.096714 5.448565 2.741929 2.741930 3.286471 19 O 6.308913 4.910933 3.532243 3.532243 2.777332 16 17 18 19 16 H 0.000000 17 S 2.435347 0.000000 18 O 3.286471 1.445923 0.000000 19 O 2.777332 1.445360 2.490168 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5112031 0.6898382 0.6135791 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7587333237 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_2.chk" B after Tr= -0.000221 0.000000 0.000348 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.991450168841E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.67D-05 Max=3.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.19D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.68D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.53D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.42D-09 Max=3.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099028 0.000005329 0.000470401 2 6 -0.000099029 -0.000005501 0.000470396 3 6 -0.000145921 0.000027079 -0.000106137 4 6 -0.000190716 -0.000010404 -0.000738850 5 6 -0.000190713 0.000010661 -0.000738830 6 6 -0.000145918 -0.000027046 -0.000106123 7 6 -0.000100757 0.000068248 0.000859238 8 6 -0.000100756 -0.000068559 0.000859226 9 1 -0.000011783 0.000002350 -0.000009629 10 1 -0.000008962 0.000003651 -0.000106008 11 1 -0.000008962 -0.000003613 -0.000106007 12 1 -0.000011782 -0.000002347 -0.000009626 13 1 -0.000016625 0.000049648 0.000111995 14 1 -0.000016624 -0.000049689 0.000111980 15 1 -0.000016592 0.000044814 0.000103989 16 1 -0.000016590 -0.000044850 0.000103971 17 16 0.000349907 -0.000000018 0.000129511 18 8 -0.000782041 0.000000173 -0.001083192 19 8 0.001612892 0.000000073 -0.000216306 ------------------------------------------------------------------- Cartesian Forces: Max 0.001612892 RMS 0.000371152 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 = 0.010642173 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 = 15.38659 # 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 -0.723712 0.710700 -0.234806 2 6 0 -0.723696 -0.710633 -0.235058 3 6 0 -1.923151 -1.410448 -0.142270 4 6 0 -3.127124 -0.697637 -0.035418 5 6 0 -3.127140 0.697578 -0.035172 6 6 0 -1.923183 1.410455 -0.141771 7 6 0 0.629658 1.337396 -0.272955 8 6 0 0.629688 -1.337285 -0.273429 9 1 0 -1.929352 -2.498760 -0.140441 10 1 0 -4.066599 -1.242222 0.052561 11 1 0 -4.066628 1.242111 0.052999 12 1 0 -1.929410 2.498766 -0.139558 13 1 0 0.853647 1.774150 -1.267149 14 1 0 0.853687 -1.773681 -1.267779 15 1 0 0.710947 -2.195222 0.423329 16 1 0 0.710896 2.195088 0.424108 17 16 0 1.728408 -0.000007 0.150979 18 8 0 2.871144 0.000163 -0.735062 19 8 0 1.951345 -0.000258 1.579077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421333 0.000000 3 C 2.438542 1.391777 0.000000 4 C 2.792769 2.411741 1.403235 0.000000 5 C 2.411741 2.792769 2.429987 1.395215 0.000000 6 C 1.391777 2.438542 2.820903 2.429987 1.403235 7 C 1.491916 2.455082 3.752940 4.279158 3.818303 8 C 2.455082 1.491916 2.557253 3.818303 4.279158 9 H 3.429738 2.158694 1.088331 2.165578 3.415019 10 H 3.882188 3.397104 2.158849 1.089462 2.157106 11 H 3.397104 3.882188 3.415947 2.157106 1.089462 12 H 2.158694 3.429738 3.909220 3.415019 2.165578 13 H 2.164421 3.118873 4.372371 4.844939 4.303887 14 H 3.118873 2.164421 3.018201 4.303887 4.844938 15 H 3.306928 2.166951 2.806108 4.145358 4.827984 16 H 2.166951 3.306927 4.500987 4.827983 4.145358 17 S 2.582020 2.582019 3.925458 4.908933 4.908933 18 O 3.698392 3.698392 5.032543 6.079115 6.079115 19 O 3.309315 3.309314 4.468041 5.374363 5.374364 6 7 8 9 10 6 C 0.000000 7 C 2.557253 0.000000 8 C 3.752940 2.674681 0.000000 9 H 3.909220 4.613262 2.813432 0.000000 10 H 3.415947 5.367981 4.708548 2.486757 0.000000 11 H 2.158849 4.708548 5.367981 4.312711 2.484334 12 H 1.088331 2.813432 4.613262 4.997525 4.312711 13 H 3.018201 1.108759 3.273938 5.222291 5.920216 14 H 4.372370 3.273937 1.108759 3.089003 5.122008 15 H 4.500987 3.601502 1.108211 2.716827 4.885757 16 H 2.806108 1.108211 3.601501 5.414964 5.897255 17 S 3.925458 1.782027 1.782027 4.439358 5.927469 18 O 5.032543 2.650659 2.650659 5.444534 7.091978 19 O 4.468042 2.639356 2.639356 4.925349 6.331539 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 5.122007 3.089002 0.000000 14 H 5.920216 5.222289 3.547831 0.000000 15 H 5.897256 5.414965 4.316712 1.748690 0.000000 16 H 4.885757 2.716828 1.748690 4.316711 4.390310 17 S 5.927469 4.439359 2.433912 2.433912 2.434825 18 O 7.091977 5.444534 2.738693 2.738693 3.290598 19 O 6.331540 4.925351 3.529089 3.529089 2.773483 16 17 18 19 16 H 0.000000 17 S 2.434825 0.000000 18 O 3.290598 1.445999 0.000000 19 O 2.773483 1.445395 2.490235 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5124721 0.6888360 0.6126075 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7013291181 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.993337761057E-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=9.29D-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 -0.000094041 0.000005802 0.000447380 2 6 -0.000094042 -0.000005966 0.000447375 3 6 -0.000134546 0.000026464 -0.000102591 4 6 -0.000172069 -0.000010258 -0.000704779 5 6 -0.000172068 0.000010503 -0.000704772 6 6 -0.000134544 -0.000026431 -0.000102589 7 6 -0.000095282 0.000064312 0.000824894 8 6 -0.000095280 -0.000064609 0.000824878 9 1 -0.000010846 0.000002301 -0.000009284 10 1 -0.000006973 0.000003621 -0.000100972 11 1 -0.000006974 -0.000003586 -0.000100974 12 1 -0.000010846 -0.000002298 -0.000009285 13 1 -0.000015858 0.000046857 0.000109165 14 1 -0.000015858 -0.000046894 0.000109149 15 1 -0.000015944 0.000044621 0.000098884 16 1 -0.000015944 -0.000044657 0.000098870 17 16 0.000325262 -0.000000015 0.000124067 18 8 -0.000768274 0.000000168 -0.001024357 19 8 0.001534127 0.000000064 -0.000225060 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534127 RMS 0.000354310 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 = 0.011259997 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 = 15.63091 # 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 -0.724828 0.710626 -0.228439 2 6 0 -0.724812 -0.710562 -0.228691 3 6 0 -1.924977 -1.410345 -0.143752 4 6 0 -3.129686 -0.697653 -0.045457 5 6 0 -3.129702 0.697597 -0.045211 6 6 0 -1.925009 1.410352 -0.143254 7 6 0 0.628171 1.338208 -0.261145 8 6 0 0.628202 -1.338101 -0.261619 9 1 0 -1.931133 -2.498664 -0.142038 10 1 0 -4.069776 -1.242244 0.035623 11 1 0 -4.069805 1.242138 0.036061 12 1 0 -1.931190 2.498670 -0.141155 13 1 0 0.851562 1.783623 -1.251730 14 1 0 0.851602 -1.783159 -1.252363 15 1 0 0.708371 -2.190409 0.442310 16 1 0 0.708321 2.190267 0.443088 17 16 0 1.729903 -0.000007 0.151568 18 8 0 2.863360 0.000165 -0.746429 19 8 0 1.967840 -0.000258 1.577281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421188 0.000000 3 C 2.438452 1.391872 0.000000 4 C 2.792861 2.411879 1.403181 0.000000 5 C 2.411879 2.792861 2.429917 1.395250 0.000000 6 C 1.391872 2.438452 2.820697 2.429917 1.403181 7 C 1.491823 2.455417 3.753251 4.279339 3.818196 8 C 2.455417 1.491823 2.556918 3.818196 4.279339 9 H 3.429603 2.158710 1.088337 2.165525 3.414971 10 H 3.882282 3.397254 2.158842 1.089460 2.157141 11 H 3.397254 3.882282 3.415888 2.157141 1.089460 12 H 2.158710 3.429603 3.909021 3.414971 2.165525 13 H 2.164129 3.122903 4.374725 4.843776 4.299489 14 H 3.122902 2.164128 3.012872 4.299489 4.843775 15 H 3.304538 2.166611 2.808289 4.146917 4.827946 16 H 2.166611 3.304537 4.499227 4.827945 4.146917 17 S 2.583624 2.583624 3.928666 4.913363 4.913363 18 O 3.694342 3.694342 5.028014 6.074118 6.074118 19 O 3.319102 3.319102 4.483784 5.394849 5.394850 6 7 8 9 10 6 C 0.000000 7 C 2.556918 0.000000 8 C 3.753251 2.676310 0.000000 9 H 3.909021 4.613655 2.812721 0.000000 10 H 3.415888 5.368195 4.708348 2.486755 0.000000 11 H 2.158842 4.708348 5.368195 4.312683 2.484382 12 H 1.088337 2.812721 4.613655 4.997334 4.312683 13 H 3.012872 1.108854 3.282586 5.226164 5.918845 14 H 4.374724 3.282586 1.108854 3.080322 5.115806 15 H 4.499228 3.598947 1.108320 2.720931 4.888262 16 H 2.808290 1.108320 3.598947 5.412500 5.897319 17 S 3.928666 1.781844 1.781844 4.442148 5.932359 18 O 5.028014 2.649892 2.649892 5.440275 7.086858 19 O 4.483785 2.639320 2.639320 4.939643 6.353900 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 5.115805 3.080321 0.000000 14 H 5.918844 5.226163 3.566783 0.000000 15 H 5.897320 5.412501 4.322407 1.748796 0.000000 16 H 4.888262 2.720932 1.748796 4.322407 4.380676 17 S 5.932359 4.442148 2.433529 2.433529 2.434321 18 O 7.086858 5.440275 2.735577 2.735577 3.294797 19 O 6.353901 4.939645 3.525848 3.525848 2.769689 16 17 18 19 16 H 0.000000 17 S 2.434321 0.000000 18 O 3.294798 1.446071 0.000000 19 O 2.769689 1.445431 2.490298 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5136780 0.6878718 0.6116727 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6460405883 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995139729742E-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 -0.000089155 0.000006216 0.000424993 2 6 -0.000089154 -0.000006368 0.000424988 3 6 -0.000123755 0.000025870 -0.000098974 4 6 -0.000154468 -0.000010162 -0.000671452 5 6 -0.000154467 0.000010395 -0.000671435 6 6 -0.000123754 -0.000025839 -0.000098973 7 6 -0.000089940 0.000060479 0.000790821 8 6 -0.000089939 -0.000060761 0.000790805 9 1 -0.000009954 0.000002253 -0.000008939 10 1 -0.000005111 0.000003594 -0.000096057 11 1 -0.000005111 -0.000003560 -0.000096055 12 1 -0.000009954 -0.000002250 -0.000008936 13 1 -0.000015128 0.000044064 0.000106301 14 1 -0.000015126 -0.000044107 0.000106288 15 1 -0.000015298 0.000044374 0.000093806 16 1 -0.000015295 -0.000044405 0.000093786 17 16 0.000301927 -0.000000018 0.000118649 18 8 -0.000753327 0.000000160 -0.000967002 19 8 0.001457009 0.000000066 -0.000232617 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457009 RMS 0.000337829 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 = 0.011925190 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 = 15.87522 # 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 -0.725928 0.710555 -0.222098 2 6 0 -0.725912 -0.710492 -0.222349 3 6 0 -1.926731 -1.410245 -0.145251 4 6 0 -3.132112 -0.697668 -0.055482 5 6 0 -3.132128 0.697616 -0.055236 6 6 0 -1.926764 1.410253 -0.144752 7 6 0 0.626692 1.339001 -0.249278 8 6 0 0.626723 -1.338898 -0.249753 9 1 0 -1.932842 -2.498570 -0.143649 10 1 0 -4.072765 -1.242264 0.018727 11 1 0 -4.072794 1.242165 0.019165 12 1 0 -1.932899 2.498577 -0.142766 13 1 0 0.849518 1.793114 -1.236137 14 1 0 0.849558 -1.792656 -1.236773 15 1 0 0.705789 -2.185456 0.461370 16 1 0 0.705739 2.185308 0.462145 17 16 0 1.731340 -0.000007 0.152156 18 8 0 2.855376 0.000167 -0.757712 19 8 0 1.984271 -0.000257 1.575324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421047 0.000000 3 C 2.438365 1.391964 0.000000 4 C 2.792951 2.412013 1.403128 0.000000 5 C 2.412013 2.792951 2.429849 1.395285 0.000000 6 C 1.391964 2.438365 2.820497 2.429849 1.403128 7 C 1.491732 2.455745 3.753551 4.279508 3.818083 8 C 2.455745 1.491732 2.556587 3.818083 4.279508 9 H 3.429472 2.158726 1.088344 2.165473 3.414925 10 H 3.882373 3.397400 2.158835 1.089459 2.157175 11 H 3.397400 3.882373 3.415830 2.157175 1.089459 12 H 2.158726 3.429472 3.908828 3.414925 2.165473 13 H 2.163848 3.126946 4.377111 4.842656 4.295131 14 H 3.126945 2.163848 3.007564 4.295130 4.842656 15 H 3.302093 2.166277 2.810534 4.148510 4.827898 16 H 2.166277 3.302093 4.497425 4.827897 4.148510 17 S 2.585176 2.585175 3.931756 4.917623 4.917623 18 O 3.690159 3.690159 5.023238 6.068782 6.068782 19 O 3.328838 3.328838 4.499376 5.415099 5.415099 6 7 8 9 10 6 C 0.000000 7 C 2.556587 0.000000 8 C 3.753551 2.677898 0.000000 9 H 3.908828 4.614035 2.812022 0.000000 10 H 3.415830 5.368394 4.708143 2.486754 0.000000 11 H 2.158835 4.708143 5.368394 4.312656 2.484429 12 H 1.088344 2.812022 4.614035 4.997148 4.312656 13 H 3.007564 1.108946 3.291214 5.230068 5.917523 14 H 4.377110 3.291214 1.108946 3.071642 5.109646 15 H 4.497425 3.596258 1.108426 2.725153 4.890821 16 H 2.810535 1.108426 3.596257 5.409973 5.897370 17 S 3.931757 1.781667 1.781667 4.444834 5.937057 18 O 5.023238 2.649153 2.649153 5.435788 7.081359 19 O 4.499377 2.639281 2.639281 4.953808 6.375992 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 5.109646 3.071641 0.000000 14 H 5.917522 5.230067 3.585770 0.000000 15 H 5.897371 5.409974 4.327956 1.748900 0.000000 16 H 4.890821 2.725154 1.748900 4.327956 4.370764 17 S 5.937057 4.444834 2.433157 2.433157 2.433835 18 O 7.081358 5.435788 2.732585 2.732585 3.299065 19 O 6.375993 4.953810 3.522522 3.522522 2.765955 16 17 18 19 16 H 0.000000 17 S 2.433835 0.000000 18 O 3.299065 1.446139 0.000000 19 O 2.765955 1.445469 2.490358 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5148226 0.6869455 0.6107746 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5928677650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.996857773860E-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 -0.000084389 0.000006616 0.000403216 2 6 -0.000084390 -0.000006764 0.000403213 3 6 -0.000113479 0.000025296 -0.000095303 4 6 -0.000137901 -0.000010063 -0.000638828 5 6 -0.000137899 0.000010286 -0.000638816 6 6 -0.000113478 -0.000025265 -0.000095295 7 6 -0.000084720 0.000056743 0.000757025 8 6 -0.000084720 -0.000057016 0.000757015 9 1 -0.000009109 0.000002207 -0.000008589 10 1 -0.000003368 0.000003566 -0.000091256 11 1 -0.000003369 -0.000003534 -0.000091256 12 1 -0.000009109 -0.000002204 -0.000008587 13 1 -0.000014458 0.000041283 0.000103412 14 1 -0.000014456 -0.000041319 0.000103400 15 1 -0.000014653 0.000044071 0.000088750 16 1 -0.000014651 -0.000044101 0.000088735 17 16 0.000279836 -0.000000016 0.000113259 18 8 -0.000737225 0.000000146 -0.000911126 19 8 0.001381539 0.000000069 -0.000238969 ------------------------------------------------------------------- Cartesian Forces: Max 0.001381539 RMS 0.000321699 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 = 0.012643509 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 = 16.11953 # 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 -0.727013 0.710485 -0.215782 2 6 0 -0.726996 -0.710425 -0.216033 3 6 0 -1.928415 -1.410148 -0.146765 4 6 0 -3.134404 -0.697683 -0.065494 5 6 0 -3.134420 0.697635 -0.065247 6 6 0 -1.928447 1.410156 -0.146266 7 6 0 0.625221 1.339772 -0.237357 8 6 0 0.625251 -1.339673 -0.237832 9 1 0 -1.934479 -2.498480 -0.145273 10 1 0 -4.075568 -1.242283 0.001871 11 1 0 -4.075596 1.242190 0.002310 12 1 0 -1.934536 2.498488 -0.144390 13 1 0 0.847511 1.802618 -1.220372 14 1 0 0.847552 -1.802166 -1.221011 15 1 0 0.703201 -2.180363 0.480500 16 1 0 0.703151 2.180209 0.481274 17 16 0 1.732718 -0.000007 0.152744 18 8 0 2.847194 0.000169 -0.768909 19 8 0 2.000638 -0.000256 1.573207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420910 0.000000 3 C 2.438281 1.392055 0.000000 4 C 2.793037 2.412143 1.403075 0.000000 5 C 2.412143 2.793037 2.429783 1.395319 0.000000 6 C 1.392055 2.438281 2.820304 2.429783 1.403075 7 C 1.491644 2.456065 3.753841 4.279666 3.817965 8 C 2.456065 1.491644 2.556261 3.817965 4.279666 9 H 3.429345 2.158741 1.088350 2.165422 3.414882 10 H 3.882460 3.397541 2.158828 1.089457 2.157209 11 H 3.397541 3.882460 3.415773 2.157209 1.089457 12 H 2.158741 3.429345 3.908641 3.414882 2.165422 13 H 2.163581 3.130999 4.379528 4.841580 4.290813 14 H 3.130999 2.163581 3.002279 4.290813 4.841580 15 H 3.299594 2.165951 2.812845 4.150140 4.827841 16 H 2.165951 3.299594 4.495579 4.827841 4.150140 17 S 2.586674 2.586674 3.934729 4.921712 4.921712 18 O 3.685844 3.685844 5.018216 6.063110 6.063110 19 O 3.338519 3.338519 4.514815 5.435108 5.435108 6 7 8 9 10 6 C 0.000000 7 C 2.556261 0.000000 8 C 3.753841 2.679445 0.000000 9 H 3.908641 4.614404 2.811338 0.000000 10 H 3.415773 5.368580 4.707934 2.486753 0.000000 11 H 2.158828 4.707934 5.368580 4.312630 2.484473 12 H 1.088350 2.811338 4.614404 4.996968 4.312630 13 H 3.002278 1.109034 3.299815 5.234000 5.916250 14 H 4.379527 3.299815 1.109034 3.062967 5.103530 15 H 4.495580 3.593432 1.108529 2.729496 4.893436 16 H 2.812845 1.108529 3.593432 5.407383 5.897409 17 S 3.934729 1.781498 1.781498 4.447417 5.941565 18 O 5.018216 2.648442 2.648442 5.431074 7.075480 19 O 4.514815 2.639240 2.639240 4.967841 6.397812 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.103530 3.062966 0.000000 14 H 5.916249 5.233999 3.604784 0.000000 15 H 5.897410 5.407383 4.333351 1.749003 0.000000 16 H 4.893436 2.729497 1.749003 4.333351 4.360572 17 S 5.941565 4.447417 2.432796 2.432796 2.433368 18 O 7.075480 5.431074 2.729720 2.729720 3.303399 19 O 6.397813 4.967842 3.519110 3.519110 2.762285 16 17 18 19 16 H 0.000000 17 S 2.433368 0.000000 18 O 3.303399 1.446202 0.000000 19 O 2.762285 1.445509 2.490415 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5159073 0.6860570 0.6099131 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5418108898 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_2.chk" B after Tr= -0.000196 0.000000 0.000373 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.998493553000E-01 A.U. after 12 cycles NFock= 11 Conv=0.97D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.63D-05 Max=3.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.08D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 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 -0.000079798 0.000007089 0.000382062 2 6 -0.000079798 -0.000007228 0.000382054 3 6 -0.000103646 0.000024742 -0.000091579 4 6 -0.000122382 -0.000009895 -0.000606888 5 6 -0.000122382 0.000010107 -0.000606886 6 6 -0.000103646 -0.000024712 -0.000091587 7 6 -0.000079615 0.000053078 0.000723520 8 6 -0.000079615 -0.000053337 0.000723504 9 1 -0.000008308 0.000002164 -0.000008234 10 1 -0.000001741 0.000003540 -0.000086571 11 1 -0.000001741 -0.000003509 -0.000086575 12 1 -0.000008308 -0.000002161 -0.000008237 13 1 -0.000013800 0.000038519 0.000100496 14 1 -0.000013800 -0.000038554 0.000100483 15 1 -0.000014009 0.000043711 0.000083721 16 1 -0.000014009 -0.000043741 0.000083706 17 16 0.000258906 -0.000000014 0.000107922 18 8 -0.000720016 0.000000143 -0.000856699 19 8 0.001307708 0.000000060 -0.000244211 ------------------------------------------------------------------- Cartesian Forces: Max 0.001307708 RMS 0.000305912 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 = 0.013425537 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 = 16.36384 # 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 -0.728080 0.710417 -0.209490 2 6 0 -0.728064 -0.710359 -0.209741 3 6 0 -1.930027 -1.410054 -0.148292 4 6 0 -3.136561 -0.697699 -0.075491 5 6 0 -3.136577 0.697654 -0.075245 6 6 0 -1.930059 1.410063 -0.147794 7 6 0 0.623758 1.340521 -0.225383 8 6 0 0.623788 -1.340427 -0.225859 9 1 0 -1.936045 -2.498393 -0.146910 10 1 0 -4.078184 -1.242302 -0.014944 11 1 0 -4.078212 1.242214 -0.014505 12 1 0 -1.936102 2.498401 -0.146027 13 1 0 0.845543 1.812130 -1.204435 14 1 0 0.845584 -1.811684 -1.205078 15 1 0 0.700609 -2.175130 0.499696 16 1 0 0.700559 2.174969 0.500468 17 16 0 1.734036 -0.000007 0.153331 18 8 0 2.838813 0.000171 -0.780018 19 8 0 2.016936 -0.000256 1.570928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420777 0.000000 3 C 2.438200 1.392143 0.000000 4 C 2.793121 2.412269 1.403024 0.000000 5 C 2.412269 2.793121 2.429719 1.395352 0.000000 6 C 1.392143 2.438200 2.820117 2.429719 1.403024 7 C 1.491559 2.456375 3.754121 4.279814 3.817844 8 C 2.456375 1.491559 2.555941 3.817844 4.279814 9 H 3.429221 2.158757 1.088356 2.165373 3.414839 10 H 3.882545 3.397678 2.158820 1.089455 2.157241 11 H 3.397678 3.882545 3.415718 2.157241 1.089455 12 H 2.158757 3.429221 3.908461 3.414839 2.165373 13 H 2.163326 3.135061 4.381974 4.840548 4.286538 14 H 3.135061 2.163326 2.997018 4.286538 4.840548 15 H 3.297041 2.165632 2.815222 4.151809 4.827778 16 H 2.165632 3.297041 4.493691 4.827778 4.151809 17 S 2.588119 2.588118 3.937583 4.925631 4.925632 18 O 3.681397 3.681397 5.012948 6.057101 6.057101 19 O 3.348142 3.348142 4.530095 5.454874 5.454874 6 7 8 9 10 6 C 0.000000 7 C 2.555941 0.000000 8 C 3.754121 2.680948 0.000000 9 H 3.908461 4.614760 2.810670 0.000000 10 H 3.415718 5.368754 4.707723 2.486753 0.000000 11 H 2.158820 4.707723 5.368754 4.312604 2.484516 12 H 1.088356 2.810670 4.614760 4.996794 4.312604 13 H 2.997018 1.109120 3.308384 5.237958 5.915026 14 H 4.381974 3.308384 1.109120 3.054300 5.097461 15 H 4.493692 3.590467 1.108630 2.733961 4.896109 16 H 2.815222 1.108630 3.590467 5.404729 5.897438 17 S 3.937584 1.781336 1.781336 4.449895 5.945882 18 O 5.012948 2.647759 2.647759 5.426133 7.069224 19 O 4.530096 2.639197 2.639197 4.981738 6.419358 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.097461 3.054300 0.000000 14 H 5.915026 5.237957 3.623814 0.000000 15 H 5.897439 5.404729 4.338585 1.749104 0.000000 16 H 4.896109 2.733962 1.749104 4.338584 4.350099 17 S 5.945882 4.449896 2.432445 2.432445 2.432920 18 O 7.069224 5.426133 2.726986 2.726986 3.307797 19 O 6.419358 4.981739 3.515615 3.515615 2.758683 16 17 18 19 16 H 0.000000 17 S 2.432920 0.000000 18 O 3.307797 1.446262 0.000000 19 O 2.758683 1.445550 2.490468 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5169339 0.6852061 0.6090880 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4928688773 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100004868408 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=4.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.63D-04 Max=9.61D-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 -0.000075299 0.000007446 0.000361469 2 6 -0.000075298 -0.000007575 0.000361472 3 6 -0.000094422 0.000024209 -0.000087799 4 6 -0.000107784 -0.000009821 -0.000575649 5 6 -0.000107784 0.000010022 -0.000575633 6 6 -0.000094421 -0.000024181 -0.000087797 7 6 -0.000074647 0.000049554 0.000690297 8 6 -0.000074645 -0.000049800 0.000690284 9 1 -0.000007549 0.000002122 -0.000007882 10 1 -0.000000228 0.000003513 -0.000082007 11 1 -0.000000227 -0.000003484 -0.000082004 12 1 -0.000007549 -0.000002119 -0.000007878 13 1 -0.000013171 0.000035760 0.000097546 14 1 -0.000013169 -0.000035798 0.000097535 15 1 -0.000013370 0.000043296 0.000078730 16 1 -0.000013368 -0.000043322 0.000078711 17 16 0.000239194 -0.000000017 0.000102668 18 8 -0.000701755 0.000000129 -0.000803722 19 8 0.001235490 0.000000067 -0.000248341 ------------------------------------------------------------------- Cartesian Forces: Max 0.001235490 RMS 0.000290459 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 = 0.014269241 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 = 16.60815 # 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 -0.729130 0.710352 -0.203221 2 6 0 -0.729114 -0.710296 -0.203473 3 6 0 -1.931566 -1.409964 -0.149834 4 6 0 -3.138583 -0.697713 -0.085475 5 6 0 -3.138599 0.697672 -0.085228 6 6 0 -1.931598 1.409973 -0.149335 7 6 0 0.622304 1.341247 -0.213359 8 6 0 0.622334 -1.341157 -0.213834 9 1 0 -1.937538 -2.498309 -0.148559 10 1 0 -4.080615 -1.242319 -0.031719 11 1 0 -4.080644 1.242238 -0.031280 12 1 0 -1.937595 2.498317 -0.147675 13 1 0 0.843612 1.821645 -1.188330 14 1 0 0.843654 -1.821205 -1.188976 15 1 0 0.698014 -2.169756 0.518952 16 1 0 0.697965 2.169588 0.519721 17 16 0 1.735295 -0.000008 0.153916 18 8 0 2.830236 0.000173 -0.791037 19 8 0 2.033162 -0.000255 1.568488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420648 0.000000 3 C 2.438122 1.392230 0.000000 4 C 2.793202 2.412390 1.402973 0.000000 5 C 2.412390 2.793202 2.429657 1.395386 0.000000 6 C 1.392230 2.438122 2.819937 2.429657 1.402973 7 C 1.491478 2.456676 3.754391 4.279951 3.817721 8 C 2.456676 1.491478 2.555628 3.817721 4.279951 9 H 3.429102 2.158772 1.088362 2.165325 3.414799 10 H 3.882627 3.397809 2.158812 1.089454 2.157273 11 H 3.397809 3.882627 3.415664 2.157273 1.089454 12 H 2.158772 3.429102 3.908287 3.414799 2.165325 13 H 2.163084 3.139130 4.384448 4.839560 4.282307 14 H 3.139130 2.163084 2.991785 4.282307 4.839559 15 H 3.294434 2.165321 2.817668 4.153519 4.827710 16 H 2.165321 3.294434 4.491762 4.827709 4.153519 17 S 2.589508 2.589508 3.940319 4.929381 4.929381 18 O 3.676815 3.676816 5.007433 6.050758 6.050758 19 O 3.357704 3.357704 4.545215 5.474394 5.474394 6 7 8 9 10 6 C 0.000000 7 C 2.555628 0.000000 8 C 3.754391 2.682405 0.000000 9 H 3.908287 4.615104 2.810019 0.000000 10 H 3.415664 5.368916 4.707512 2.486753 0.000000 11 H 2.158812 4.707512 5.368916 4.312580 2.484557 12 H 1.088362 2.810019 4.615104 4.996626 4.312580 13 H 2.991785 1.109202 3.316915 5.241939 5.913852 14 H 4.384448 3.316915 1.109202 3.045647 5.091441 15 H 4.491762 3.587361 1.108728 2.738550 4.898844 16 H 2.817668 1.108728 3.587361 5.402012 5.897459 17 S 3.940319 1.781181 1.781181 4.452270 5.950010 18 O 5.007433 2.647104 2.647104 5.420965 7.062593 19 O 4.545215 2.639153 2.639153 4.995496 6.440626 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.091441 3.045647 0.000000 14 H 5.913852 5.241939 3.642850 0.000000 15 H 5.897459 5.402012 4.343650 1.749204 0.000000 16 H 4.898844 2.738550 1.749204 4.343650 4.339344 17 S 5.950010 4.452270 2.432106 2.432106 2.432491 18 O 7.062593 5.420965 2.724386 2.724386 3.312255 19 O 6.440626 4.995497 3.512036 3.512036 2.755155 16 17 18 19 16 H 0.000000 17 S 2.432491 0.000000 18 O 3.312255 1.446317 0.000000 19 O 2.755156 1.445593 2.490520 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5179038 0.6843927 0.6082992 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4460419990 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100152473907 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 -0.000070960 0.000007862 0.000341465 2 6 -0.000070961 -0.000007987 0.000341458 3 6 -0.000085626 0.000023698 -0.000083992 4 6 -0.000094167 -0.000009684 -0.000545063 5 6 -0.000094166 0.000009875 -0.000545056 6 6 -0.000085627 -0.000023671 -0.000083990 7 6 -0.000069791 0.000046116 0.000657366 8 6 -0.000069791 -0.000046353 0.000657357 9 1 -0.000006833 0.000002081 -0.000007524 10 1 0.000001183 0.000003489 -0.000077538 11 1 0.000001183 -0.000003461 -0.000077540 12 1 -0.000006833 -0.000002079 -0.000007524 13 1 -0.000012575 0.000033029 0.000094571 14 1 -0.000012575 -0.000033061 0.000094561 15 1 -0.000012732 0.000042822 0.000073768 16 1 -0.000012731 -0.000042848 0.000073753 17 16 0.000220557 -0.000000014 0.000097469 18 8 -0.000682444 0.000000121 -0.000752179 19 8 0.001164888 0.000000064 -0.000251361 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164888 RMS 0.000275330 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 = 0.015187372 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 = 16.85246 # 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 -0.730162 0.710288 -0.196975 2 6 0 -0.730146 -0.710235 -0.197227 3 6 0 -1.933033 -1.409877 -0.151388 4 6 0 -3.140471 -0.697728 -0.095444 5 6 0 -3.140487 0.697690 -0.095197 6 6 0 -1.933065 1.409887 -0.150889 7 6 0 0.620858 1.341949 -0.201285 8 6 0 0.620889 -1.341864 -0.201761 9 1 0 -1.938959 -2.498228 -0.150218 10 1 0 -4.082862 -1.242336 -0.048455 11 1 0 -4.082891 1.242260 -0.048016 12 1 0 -1.939016 2.498237 -0.149334 13 1 0 0.841718 1.831158 -1.172057 14 1 0 0.841759 -1.830723 -1.172707 15 1 0 0.695418 -2.164241 0.538260 16 1 0 0.695368 2.164065 0.539028 17 16 0 1.736496 -0.000008 0.154499 18 8 0 2.821464 0.000174 -0.801964 19 8 0 2.049314 -0.000254 1.565885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420523 0.000000 3 C 2.438048 1.392313 0.000000 4 C 2.793279 2.412506 1.402924 0.000000 5 C 2.412506 2.793279 2.429598 1.395418 0.000000 6 C 1.392313 2.438048 2.819764 2.429598 1.402924 7 C 1.491399 2.456967 3.754650 4.280080 3.817596 8 C 2.456967 1.491399 2.555323 3.817596 4.280080 9 H 3.428987 2.158786 1.088368 2.165279 3.414761 10 H 3.882705 3.397936 2.158804 1.089453 2.157303 11 H 3.397936 3.882705 3.415612 2.157303 1.089453 12 H 2.158786 3.428987 3.908119 3.414761 2.165279 13 H 2.162855 3.143203 4.386948 4.838614 4.278123 14 H 3.143203 2.162855 2.986582 4.278123 4.838614 15 H 3.291772 2.165019 2.820182 4.155272 4.827637 16 H 2.165019 3.291772 4.489792 4.827637 4.155272 17 S 2.590841 2.590841 3.942935 4.932960 4.932960 18 O 3.672101 3.672101 5.001673 6.044081 6.044081 19 O 3.367200 3.367200 4.560170 5.493665 5.493666 6 7 8 9 10 6 C 0.000000 7 C 2.555323 0.000000 8 C 3.754650 2.683813 0.000000 9 H 3.908119 4.615434 2.809387 0.000000 10 H 3.415612 5.369066 4.707301 2.486754 0.000000 11 H 2.158804 4.707301 5.369066 4.312556 2.484596 12 H 1.088368 2.809387 4.615434 4.996465 4.312556 13 H 2.986582 1.109280 3.325403 5.245941 5.912727 14 H 4.386948 3.325403 1.109280 3.037011 5.085473 15 H 4.489792 3.584111 1.108824 2.743262 4.901643 16 H 2.820183 1.108824 3.584111 5.399233 5.897474 17 S 3.942935 1.781033 1.781033 4.454540 5.953948 18 O 5.001673 2.646477 2.646477 5.415571 7.055589 19 O 4.560170 2.639108 2.639108 5.009112 6.461614 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 5.085473 3.037011 0.000000 14 H 5.912726 5.245941 3.661881 0.000000 15 H 5.897474 5.399234 4.348540 1.749302 0.000000 16 H 4.901643 2.743263 1.749302 4.348540 4.328306 17 S 5.953948 4.454540 2.431779 2.431779 2.432082 18 O 7.055589 5.415571 2.721923 2.721923 3.316771 19 O 6.461614 5.009113 3.508374 3.508374 2.751706 16 17 18 19 16 H 0.000000 17 S 2.432082 0.000000 18 O 3.316771 1.446367 0.000000 19 O 2.751706 1.445637 2.490568 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5188186 0.6836168 0.6075467 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4013297212 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100292324256 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 -0.000066754 0.000008245 0.000321995 2 6 -0.000066753 -0.000008361 0.000321990 3 6 -0.000077337 0.000023208 -0.000080148 4 6 -0.000081453 -0.000009567 -0.000515133 5 6 -0.000081453 0.000009747 -0.000515125 6 6 -0.000077336 -0.000023181 -0.000080152 7 6 -0.000065063 0.000042807 0.000624732 8 6 -0.000065063 -0.000043031 0.000624720 9 1 -0.000006158 0.000002042 -0.000007165 10 1 0.000002489 0.000003465 -0.000073174 11 1 0.000002489 -0.000003439 -0.000073175 12 1 -0.000006158 -0.000002040 -0.000007165 13 1 -0.000012009 0.000030313 0.000091567 14 1 -0.000012008 -0.000030346 0.000091557 15 1 -0.000012097 0.000042290 0.000068848 16 1 -0.000012096 -0.000042314 0.000068832 17 16 0.000203021 -0.000000014 0.000092345 18 8 -0.000662134 0.000000114 -0.000702052 19 8 0.001095874 0.000000061 -0.000253298 ------------------------------------------------------------------- Cartesian Forces: Max 0.001095874 RMS 0.000260516 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 = 0.016187633 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 = 17.09678 # 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 -0.731176 0.710227 -0.190751 2 6 0 -0.731160 -0.710176 -0.191002 3 6 0 -1.934426 -1.409794 -0.152954 4 6 0 -3.142226 -0.697742 -0.105399 5 6 0 -3.142241 0.697708 -0.105152 6 6 0 -1.934458 1.409804 -0.152455 7 6 0 0.619422 1.342626 -0.189165 8 6 0 0.619452 -1.342544 -0.189641 9 1 0 -1.940306 -2.498151 -0.151887 10 1 0 -4.084926 -1.242352 -0.065153 11 1 0 -4.084954 1.242282 -0.064713 12 1 0 -1.940363 2.498160 -0.151003 13 1 0 0.839859 1.840663 -1.155620 14 1 0 0.839900 -1.840234 -1.156273 15 1 0 0.692821 -2.158583 0.557616 16 1 0 0.692771 2.158401 0.558381 17 16 0 1.737637 -0.000008 0.155081 18 8 0 2.812498 0.000176 -0.812797 19 8 0 2.065389 -0.000254 1.563120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420403 0.000000 3 C 2.437976 1.392394 0.000000 4 C 2.793353 2.412617 1.402875 0.000000 5 C 2.412617 2.793353 2.429540 1.395450 0.000000 6 C 1.392394 2.437976 2.819598 2.429540 1.402875 7 C 1.491323 2.457248 3.754898 4.280199 3.817471 8 C 2.457248 1.491323 2.555026 3.817471 4.280199 9 H 3.428876 2.158800 1.088373 2.165235 3.414724 10 H 3.882780 3.398058 2.158796 1.089451 2.157333 11 H 3.398058 3.882780 3.415562 2.157333 1.089451 12 H 2.158800 3.428876 3.907959 3.414724 2.165235 13 H 2.162639 3.147279 4.389472 4.837712 4.273985 14 H 3.147279 2.162639 2.981411 4.273985 4.837712 15 H 3.289057 2.164725 2.822768 4.157069 4.827563 16 H 2.164725 3.289056 4.487781 4.827562 4.157069 17 S 2.592117 2.592117 3.945431 4.936369 4.936370 18 O 3.667252 3.667252 4.995667 6.037072 6.037072 19 O 3.376629 3.376629 4.574957 5.512685 5.512685 6 7 8 9 10 6 C 0.000000 7 C 2.555026 0.000000 8 C 3.754898 2.685170 0.000000 9 H 3.907959 4.615751 2.808775 0.000000 10 H 3.415562 5.369206 4.707092 2.486755 0.000000 11 H 2.158796 4.707092 5.369206 4.312534 2.484633 12 H 1.088373 2.808775 4.615751 4.996311 4.312534 13 H 2.981411 1.109355 3.333842 5.249962 5.911650 14 H 4.389471 3.333842 1.109355 3.028398 5.079559 15 H 4.487781 3.580717 1.108916 2.748101 4.904507 16 H 2.822768 1.108916 3.580717 5.396393 5.897483 17 S 3.945431 1.780892 1.780892 4.456705 5.957698 18 O 4.995667 2.645878 2.645878 5.409953 7.048213 19 O 4.574957 2.639063 2.639063 5.022583 6.482319 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 5.079559 3.028397 0.000000 14 H 5.911649 5.249961 3.680897 0.000000 15 H 5.897484 5.396393 4.353248 1.749398 0.000000 16 H 4.904507 2.748101 1.749398 4.353248 4.316985 17 S 5.957698 4.456705 2.431463 2.431463 2.431692 18 O 7.048213 5.409952 2.719600 2.719600 3.321341 19 O 6.482319 5.022583 3.504632 3.504632 2.748340 16 17 18 19 16 H 0.000000 17 S 2.431692 0.000000 18 O 3.321341 1.446414 0.000000 19 O 2.748340 1.445682 2.490613 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5196797 0.6828782 0.6068302 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3587307406 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100424566836 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 -0.000062691 0.000008619 0.000303045 2 6 -0.000062691 -0.000008729 0.000303041 3 6 -0.000069520 0.000022740 -0.000076279 4 6 -0.000069626 -0.000009447 -0.000485828 5 6 -0.000069626 0.000009617 -0.000485822 6 6 -0.000069519 -0.000022715 -0.000076283 7 6 -0.000060453 0.000039621 0.000592389 8 6 -0.000060452 -0.000039833 0.000592378 9 1 -0.000005524 0.000002005 -0.000006805 10 1 0.000003696 0.000003442 -0.000068909 11 1 0.000003696 -0.000003417 -0.000068910 12 1 -0.000005524 -0.000002003 -0.000006805 13 1 -0.000011471 0.000027622 0.000088533 14 1 -0.000011470 -0.000027653 0.000088524 15 1 -0.000011466 0.000041700 0.000063969 16 1 -0.000011465 -0.000041723 0.000063954 17 16 0.000186546 -0.000000013 0.000087295 18 8 -0.000640866 0.000000107 -0.000653308 19 8 0.001028425 0.000000059 -0.000254178 ------------------------------------------------------------------- Cartesian Forces: Max 0.001028425 RMS 0.000246005 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 = 0.017283411 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 = 17.34109 # 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 -0.732170 0.710168 -0.184547 2 6 0 -0.732154 -0.710120 -0.184799 3 6 0 -1.935745 -1.409714 -0.154530 4 6 0 -3.143846 -0.697756 -0.115339 5 6 0 -3.143862 0.697725 -0.115092 6 6 0 -1.935777 1.409725 -0.154031 7 6 0 0.617995 1.343276 -0.177000 8 6 0 0.618025 -1.343199 -0.177476 9 1 0 -1.941581 -2.498076 -0.153566 10 1 0 -4.086808 -1.242366 -0.081813 11 1 0 -4.086836 1.242302 -0.081373 12 1 0 -1.941638 2.498086 -0.152682 13 1 0 0.838034 1.850155 -1.139020 14 1 0 0.838076 -1.849732 -1.139676 15 1 0 0.690225 -2.152785 0.577012 16 1 0 0.690176 2.152596 0.577775 17 16 0 1.738720 -0.000008 0.155661 18 8 0 2.803339 0.000178 -0.823533 19 8 0 2.081384 -0.000253 1.560193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420288 0.000000 3 C 2.437908 1.392472 0.000000 4 C 2.793424 2.412723 1.402829 0.000000 5 C 2.412723 2.793424 2.429486 1.395481 0.000000 6 C 1.392472 2.437908 2.819439 2.429486 1.402829 7 C 1.491250 2.457518 3.755136 4.280310 3.817346 8 C 2.457518 1.491250 2.554739 3.817346 4.280310 9 H 3.428770 2.158814 1.088378 2.165192 3.414690 10 H 3.882852 3.398175 2.158787 1.089450 2.157361 11 H 3.398175 3.882852 3.415514 2.157361 1.089450 12 H 2.158814 3.428770 3.907805 3.414690 2.165192 13 H 2.162436 3.151354 4.392017 4.836852 4.269897 14 H 3.151354 2.162436 2.976275 4.269897 4.836852 15 H 3.286287 2.164440 2.825425 4.158913 4.827487 16 H 2.164440 3.286287 4.485731 4.827487 4.158913 17 S 2.593336 2.593336 3.947807 4.939609 4.939609 18 O 3.662270 3.662270 4.989417 6.029732 6.029732 19 O 3.385986 3.385986 4.589573 5.531450 5.531450 6 7 8 9 10 6 C 0.000000 7 C 2.554739 0.000000 8 C 3.755136 2.686475 0.000000 9 H 3.907805 4.616055 2.808184 0.000000 10 H 3.415514 5.369336 4.706885 2.486756 0.000000 11 H 2.158787 4.706885 5.369336 4.312512 2.484669 12 H 1.088378 2.808184 4.616055 4.996163 4.312512 13 H 2.976274 1.109426 3.342227 5.253998 5.910621 14 H 4.392017 3.342227 1.109426 3.019810 5.073701 15 H 4.485731 3.577176 1.109006 2.753066 4.907438 16 H 2.825425 1.109006 3.577176 5.393492 5.897490 17 S 3.947807 1.780758 1.780758 4.458764 5.961260 18 O 4.989417 2.645307 2.645307 5.404109 7.040468 19 O 4.589573 2.639018 2.639018 5.035904 6.502739 11 12 13 14 15 11 H 0.000000 12 H 2.486756 0.000000 13 H 5.073701 3.019810 0.000000 14 H 5.910620 5.253997 3.699887 0.000000 15 H 5.897491 5.393492 4.357767 1.749491 0.000000 16 H 4.907438 2.753066 1.749491 4.357767 4.305380 17 S 5.961260 4.458764 2.431159 2.431159 2.431322 18 O 7.040468 5.404109 2.717420 2.717420 3.325962 19 O 6.502739 5.035905 3.500811 3.500811 2.745061 16 17 18 19 16 H 0.000000 17 S 2.431322 0.000000 18 O 3.325962 1.446456 0.000000 19 O 2.745061 1.445728 2.490656 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5204887 0.6821768 0.6061498 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3182442004 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100549343746 A.U. after 12 cycles NFock= 11 Conv=0.96D-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=4.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.90D-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 -0.000058781 0.000009004 0.000284592 2 6 -0.000058782 -0.000009106 0.000284587 3 6 -0.000062147 0.000022295 -0.000072385 4 6 -0.000058666 -0.000009309 -0.000457126 5 6 -0.000058666 0.000009469 -0.000457123 6 6 -0.000062147 -0.000022271 -0.000072394 7 6 -0.000055958 0.000036556 0.000560339 8 6 -0.000055957 -0.000036756 0.000560327 9 1 -0.000004929 0.000001969 -0.000006445 10 1 0.000004807 0.000003420 -0.000064742 11 1 0.000004807 -0.000003397 -0.000064744 12 1 -0.000004929 -0.000001967 -0.000006446 13 1 -0.000010959 0.000024957 0.000085471 14 1 -0.000010958 -0.000024988 0.000085462 15 1 -0.000010840 0.000041052 0.000059133 16 1 -0.000010839 -0.000041073 0.000059119 17 16 0.000171101 -0.000000012 0.000082320 18 8 -0.000618674 0.000000100 -0.000605918 19 8 0.000962515 0.000000056 -0.000254028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000962515 RMS 0.000231787 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 = 0.018495969 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 = 17.58540 # 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 -0.733146 0.710112 -0.178363 2 6 0 -0.733129 -0.710066 -0.178615 3 6 0 -1.936990 -1.409638 -0.156117 4 6 0 -3.145333 -0.697769 -0.125265 5 6 0 -3.145349 0.697742 -0.125018 6 6 0 -1.937022 1.409649 -0.155618 7 6 0 0.616577 1.343898 -0.164792 8 6 0 0.616608 -1.343826 -0.165268 9 1 0 -1.942782 -2.498006 -0.155253 10 1 0 -4.088507 -1.242380 -0.098435 11 1 0 -4.088535 1.242322 -0.097996 12 1 0 -1.942838 2.498016 -0.154369 13 1 0 0.836243 1.859629 -1.122261 14 1 0 0.836285 -1.859212 -1.122920 15 1 0 0.687632 -2.146844 0.596442 16 1 0 0.687583 2.146648 0.597202 17 16 0 1.739743 -0.000008 0.156238 18 8 0 2.793989 0.000180 -0.834171 19 8 0 2.097295 -0.000252 1.557102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420178 0.000000 3 C 2.437843 1.392547 0.000000 4 C 2.793492 2.412825 1.402784 0.000000 5 C 2.412825 2.793492 2.429434 1.395510 0.000000 6 C 1.392547 2.437843 2.819287 2.429434 1.402784 7 C 1.491181 2.457777 3.755362 4.280413 3.817223 8 C 2.457777 1.491181 2.554462 3.817223 4.280413 9 H 3.428669 2.158827 1.088383 2.165152 3.414657 10 H 3.882920 3.398286 2.158779 1.089449 2.157389 11 H 3.398286 3.882920 3.415467 2.157389 1.089449 12 H 2.158827 3.428669 3.907659 3.414657 2.165152 13 H 2.162246 3.155428 4.394583 4.836034 4.265858 14 H 3.155428 2.162246 2.971174 4.265858 4.836034 15 H 3.283463 2.164164 2.828154 4.160805 4.827413 16 H 2.164164 3.283463 4.483642 4.827412 4.160805 17 S 2.594496 2.594496 3.950062 4.942680 4.942680 18 O 3.657153 3.657153 4.982922 6.022062 6.022062 19 O 3.395269 3.395269 4.604014 5.549958 5.549958 6 7 8 9 10 6 C 0.000000 7 C 2.554462 0.000000 8 C 3.755362 2.687725 0.000000 9 H 3.907659 4.616344 2.807615 0.000000 10 H 3.415467 5.369456 4.706683 2.486757 0.000000 11 H 2.158779 4.706683 5.369456 4.312492 2.484702 12 H 1.088383 2.807615 4.616344 4.996022 4.312492 13 H 2.971174 1.109494 3.350551 5.258047 5.909639 14 H 4.394583 3.350551 1.109494 3.011253 5.067902 15 H 4.483642 3.573487 1.109092 2.758157 4.910439 16 H 2.828154 1.109092 3.573487 5.390530 5.897496 17 S 3.950062 1.780631 1.780631 4.460718 5.964633 18 O 4.982922 2.644763 2.644763 5.398042 7.032355 19 O 4.604014 2.638974 2.638974 5.049074 6.522870 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 5.067902 3.011253 0.000000 14 H 5.909639 5.258046 3.718841 0.000000 15 H 5.897496 5.390530 4.362092 1.749581 0.000000 16 H 4.910439 2.758158 1.749581 4.362092 4.293493 17 S 5.964633 4.460718 2.430868 2.430868 2.430972 18 O 7.032355 5.398042 2.715386 2.715386 3.330632 19 O 6.522870 5.049075 3.496912 3.496912 2.741875 16 17 18 19 16 H 0.000000 17 S 2.430972 0.000000 18 O 3.330632 1.446494 0.000000 19 O 2.741875 1.445774 2.490697 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5212468 0.6815125 0.6055053 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2798694024 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100666791554 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=7.92D-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 -0.000054993 0.000009323 0.000266612 2 6 -0.000054992 -0.000009419 0.000266610 3 6 -0.000055283 0.000021874 -0.000068476 4 6 -0.000048508 -0.000009222 -0.000429017 5 6 -0.000048509 0.000009373 -0.000429008 6 6 -0.000055282 -0.000021851 -0.000068479 7 6 -0.000051586 0.000033637 0.000528572 8 6 -0.000051585 -0.000033826 0.000528562 9 1 -0.000004373 0.000001936 -0.000006086 10 1 0.000005826 0.000003399 -0.000060668 11 1 0.000005826 -0.000003377 -0.000060667 12 1 -0.000004373 -0.000001934 -0.000006085 13 1 -0.000010471 0.000022318 0.000082376 14 1 -0.000010470 -0.000022349 0.000082369 15 1 -0.000010217 0.000040344 0.000054345 16 1 -0.000010216 -0.000040362 0.000054330 17 16 0.000156656 -0.000000012 0.000077432 18 8 -0.000595568 0.000000090 -0.000559884 19 8 0.000898119 0.000000059 -0.000252840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898119 RMS 0.000217851 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 = 0.019824641 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 = 17.82971 # 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 -0.734101 0.710058 -0.172198 2 6 0 -0.734085 -0.710014 -0.172450 3 6 0 -1.938161 -1.409566 -0.157713 4 6 0 -3.146687 -0.697781 -0.135176 5 6 0 -3.146703 0.697758 -0.134929 6 6 0 -1.938193 1.409577 -0.157214 7 6 0 0.615170 1.344493 -0.152544 8 6 0 0.615200 -1.344425 -0.153020 9 1 0 -1.943909 -2.497938 -0.156947 10 1 0 -4.090026 -1.242393 -0.115021 11 1 0 -4.090054 1.242341 -0.114582 12 1 0 -1.943966 2.497949 -0.156063 13 1 0 0.834484 1.869079 -1.105343 14 1 0 0.834526 -1.868668 -1.106006 15 1 0 0.685042 -2.140763 0.615899 16 1 0 0.684994 2.140560 0.616658 17 16 0 1.740708 -0.000008 0.156812 18 8 0 2.784450 0.000181 -0.844709 19 8 0 2.113121 -0.000251 1.553848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420073 0.000000 3 C 2.437781 1.392619 0.000000 4 C 2.793556 2.412921 1.402740 0.000000 5 C 2.412921 2.793556 2.429384 1.395539 0.000000 6 C 1.392619 2.437781 2.819143 2.429384 1.402740 7 C 1.491115 2.458024 3.755577 4.280508 3.817101 8 C 2.458024 1.491115 2.554196 3.817101 4.280508 9 H 3.428573 2.158839 1.088388 2.165113 3.414626 10 H 3.882985 3.398392 2.158771 1.089448 2.157415 11 H 3.398392 3.882985 3.415423 2.157415 1.089448 12 H 2.158839 3.428573 3.907520 3.414626 2.165113 13 H 2.162070 3.159497 4.397167 4.835258 4.261871 14 H 3.159497 2.162070 2.966113 4.261871 4.835258 15 H 3.280586 2.163899 2.830957 4.162747 4.827340 16 H 2.163899 3.280586 4.481515 4.827340 4.162747 17 S 2.595596 2.595596 3.952196 4.945581 4.945581 18 O 3.651903 3.651903 4.976183 6.014065 6.014065 19 O 3.404474 3.404474 4.618278 5.568207 5.568207 6 7 8 9 10 6 C 0.000000 7 C 2.554196 0.000000 8 C 3.755577 2.688918 0.000000 9 H 3.907520 4.616620 2.807071 0.000000 10 H 3.415423 5.369567 4.706486 2.486759 0.000000 11 H 2.158771 4.706486 5.369567 4.312473 2.484733 12 H 1.088388 2.807071 4.616620 4.995888 4.312473 13 H 2.966113 1.109557 3.358811 5.262106 5.908705 14 H 4.397166 3.358811 1.109557 3.002731 5.062162 15 H 4.481516 3.569649 1.109175 2.763377 4.913511 16 H 2.830957 1.109175 3.569649 5.387509 5.897503 17 S 3.952196 1.780511 1.780511 4.462567 5.967820 18 O 4.976183 2.644247 2.644247 5.391752 7.023877 19 O 4.618278 2.638933 2.638932 5.062089 6.542711 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 5.062162 3.002731 0.000000 14 H 5.908705 5.262106 3.737747 0.000000 15 H 5.897503 5.387510 4.366216 1.749668 0.000000 16 H 4.913511 2.763377 1.749668 4.366216 4.281323 17 S 5.967820 4.462567 2.430590 2.430590 2.430642 18 O 7.023877 5.391752 2.713499 2.713499 3.335345 19 O 6.542711 5.062089 3.492937 3.492937 2.738785 16 17 18 19 16 H 0.000000 17 S 2.430642 0.000000 18 O 3.335345 1.446528 0.000000 19 O 2.738785 1.445821 2.490734 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5219555 0.6808852 0.6048966 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2436044461 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_2.chk" B after Tr= -0.000152 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100777041043 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-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 -0.000051352 0.000009639 0.000249087 2 6 -0.000051352 -0.000009730 0.000249078 3 6 -0.000048856 0.000021472 -0.000064548 4 6 -0.000039162 -0.000009124 -0.000401453 5 6 -0.000039161 0.000009265 -0.000401459 6 6 -0.000048856 -0.000021450 -0.000064561 7 6 -0.000047326 0.000030854 0.000497090 8 6 -0.000047326 -0.000031032 0.000497079 9 1 -0.000003854 0.000001904 -0.000005725 10 1 0.000006757 0.000003380 -0.000056679 11 1 0.000006756 -0.000003359 -0.000056684 12 1 -0.000003854 -0.000001902 -0.000005730 13 1 -0.000010006 0.000019715 0.000079252 14 1 -0.000010007 -0.000019740 0.000079244 15 1 -0.000009598 0.000039576 0.000049603 16 1 -0.000009599 -0.000039595 0.000049592 17 16 0.000143173 -0.000000010 0.000072616 18 8 -0.000571581 0.000000087 -0.000515153 19 8 0.000835205 0.000000050 -0.000250651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000835205 RMS 0.000204184 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 = 0.021299745 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 = 18.07402 # 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 -0.735036 0.710007 -0.166051 2 6 0 -0.735019 -0.709965 -0.166302 3 6 0 -1.939256 -1.409497 -0.159317 4 6 0 -3.147908 -0.697794 -0.145072 5 6 0 -3.147924 0.697773 -0.144826 6 6 0 -1.939288 1.409509 -0.158818 7 6 0 0.613773 1.345058 -0.140256 8 6 0 0.613803 -1.344994 -0.140733 9 1 0 -1.944962 -2.497874 -0.158647 10 1 0 -4.091364 -1.242405 -0.131572 11 1 0 -4.091393 1.242358 -0.131133 12 1 0 -1.945019 2.497886 -0.157764 13 1 0 0.832757 1.878501 -1.088272 14 1 0 0.832800 -1.878096 -1.088938 15 1 0 0.682459 -2.134541 0.635378 16 1 0 0.682410 2.134331 0.636135 17 16 0 1.741614 -0.000008 0.157384 18 8 0 2.774722 0.000183 -0.855145 19 8 0 2.128857 -0.000251 1.550431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419973 0.000000 3 C 2.437723 1.392688 0.000000 4 C 2.793617 2.413013 1.402699 0.000000 5 C 2.413013 2.793617 2.429337 1.395567 0.000000 6 C 1.392688 2.437723 2.819007 2.429337 1.402699 7 C 1.491053 2.458259 3.755781 4.280596 3.816983 8 C 2.458259 1.491053 2.553942 3.816983 4.280596 9 H 3.428481 2.158851 1.088392 2.165076 3.414597 10 H 3.883046 3.398492 2.158763 1.089447 2.157440 11 H 3.398492 3.883046 3.415380 2.157440 1.089447 12 H 2.158851 3.428481 3.907388 3.414597 2.165076 13 H 2.161907 3.163559 4.399767 4.834523 4.257937 14 H 3.163559 2.161907 2.961093 4.257937 4.834523 15 H 3.277656 2.163643 2.833834 4.164740 4.827272 16 H 2.163643 3.277656 4.479352 4.827271 4.164739 17 S 2.596637 2.596637 3.954208 4.948314 4.948314 18 O 3.646519 3.646519 4.969202 6.005741 6.005741 19 O 3.413599 3.413599 4.632360 5.586193 5.586193 6 7 8 9 10 6 C 0.000000 7 C 2.553942 0.000000 8 C 3.755781 2.690052 0.000000 9 H 3.907388 4.616881 2.806552 0.000000 10 H 3.415380 5.369670 4.706295 2.486761 0.000000 11 H 2.158763 4.706295 5.369670 4.312454 2.484763 12 H 1.088392 2.806552 4.616881 4.995761 4.312454 13 H 2.961093 1.109617 3.367000 5.266174 5.907817 14 H 4.399766 3.367000 1.109617 2.994249 5.056485 15 H 4.479352 3.565660 1.109254 2.768723 4.916656 16 H 2.833835 1.109254 3.565660 5.384430 5.897511 17 S 3.954208 1.780398 1.780398 4.464309 5.970819 18 O 4.969202 2.643758 2.643758 5.385241 7.015036 19 O 4.632361 2.638893 2.638893 5.074946 6.562259 11 12 13 14 15 11 H 0.000000 12 H 2.486761 0.000000 13 H 5.056485 2.994248 0.000000 14 H 5.907816 5.266173 3.756597 0.000000 15 H 5.897512 5.384431 4.370133 1.749751 0.000000 16 H 4.916656 2.768724 1.749751 4.370132 4.268871 17 S 5.970819 4.464309 2.430324 2.430324 2.430333 18 O 7.015036 5.385241 2.711762 2.711762 3.340100 19 O 6.562259 5.074947 3.488887 3.488887 2.735797 16 17 18 19 16 H 0.000000 17 S 2.430333 0.000000 18 O 3.340100 1.446557 0.000000 19 O 2.735797 1.445869 2.490770 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5226159 0.6802947 0.6043237 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2094480975 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100880217026 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=1.59D-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 -0.000047865 0.000009960 0.000231971 2 6 -0.000047864 -0.000010041 0.000231976 3 6 -0.000042850 0.000021094 -0.000060615 4 6 -0.000030601 -0.000009012 -0.000374453 5 6 -0.000030601 0.000009144 -0.000374429 6 6 -0.000042848 -0.000021073 -0.000060611 7 6 -0.000043177 0.000028203 0.000465878 8 6 -0.000043175 -0.000028368 0.000465868 9 1 -0.000003372 0.000001874 -0.000005374 10 1 0.000007601 0.000003359 -0.000052782 11 1 0.000007602 -0.000003341 -0.000052776 12 1 -0.000003371 -0.000001872 -0.000005366 13 1 -0.000009566 0.000017138 0.000076097 14 1 -0.000009562 -0.000017172 0.000076094 15 1 -0.000008990 0.000038752 0.000044918 16 1 -0.000008986 -0.000038764 0.000044897 17 16 0.000130637 -0.000000012 0.000067880 18 8 -0.000546749 0.000000072 -0.000471697 19 8 0.000773738 0.000000061 -0.000247476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000773738 RMS 0.000190776 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 = 0.022948654 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 18.31834 # 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 -0.735950 0.709959 -0.159920 2 6 0 -0.735934 -0.709919 -0.160171 3 6 0 -1.940276 -1.409433 -0.160929 4 6 0 -3.148996 -0.697805 -0.154955 5 6 0 -3.149012 0.697788 -0.154708 6 6 0 -1.940308 1.409445 -0.160430 7 6 0 0.612386 1.345593 -0.127932 8 6 0 0.612416 -1.345533 -0.128409 9 1 0 -1.945941 -2.497814 -0.160355 10 1 0 -4.092523 -1.242416 -0.148089 11 1 0 -4.092552 1.242375 -0.147649 12 1 0 -1.945998 2.497827 -0.159470 13 1 0 0.831061 1.887888 -1.071049 14 1 0 0.831104 -1.887490 -1.071717 15 1 0 0.679882 -2.128178 0.654872 16 1 0 0.679834 2.127962 0.655626 17 16 0 1.742461 -0.000008 0.157953 18 8 0 2.764807 0.000185 -0.865476 19 8 0 2.144503 -0.000250 1.546850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419878 0.000000 3 C 2.437668 1.392753 0.000000 4 C 2.793675 2.413099 1.402659 0.000000 5 C 2.413099 2.793675 2.429292 1.395593 0.000000 6 C 1.392753 2.437668 2.818878 2.429292 1.402659 7 C 1.490994 2.458482 3.755974 4.280677 3.816868 8 C 2.458482 1.490994 2.553700 3.816868 4.280677 9 H 3.428395 2.158863 1.088397 2.165041 3.414570 10 H 3.883104 3.398587 2.158756 1.089446 2.157463 11 H 3.398587 3.883104 3.415340 2.157463 1.089446 12 H 2.158863 3.428395 3.907264 3.414570 2.165041 13 H 2.161758 3.167613 4.402380 4.833828 4.254057 14 H 3.167613 2.161758 2.956116 4.254057 4.833828 15 H 3.274674 2.163397 2.836786 4.166785 4.827208 16 H 2.163397 3.274674 4.477153 4.827208 4.166785 17 S 2.597617 2.597617 3.956098 4.950877 4.950877 18 O 3.641001 3.641001 4.961978 5.997091 5.997091 19 O 3.422640 3.422640 4.646260 5.603915 5.603915 6 7 8 9 10 6 C 0.000000 7 C 2.553700 0.000000 8 C 3.755974 2.691126 0.000000 9 H 3.907264 4.617127 2.806059 0.000000 10 H 3.415340 5.369764 4.706111 2.486763 0.000000 11 H 2.158756 4.706111 5.369764 4.312437 2.484791 12 H 1.088397 2.806059 4.617127 4.995641 4.312437 13 H 2.956116 1.109672 3.375113 5.270246 5.906974 14 H 4.402381 3.375114 1.109672 2.985809 5.050873 15 H 4.477153 3.561520 1.109330 2.774198 4.919876 16 H 2.836786 1.109330 3.561520 5.381294 5.897524 17 S 3.956098 1.780292 1.780292 4.465945 5.973632 18 O 4.961978 2.643296 2.643296 5.378508 7.005832 19 O 4.646260 2.638858 2.638858 5.087643 6.581512 11 12 13 14 15 11 H 0.000000 12 H 2.486763 0.000000 13 H 5.050873 2.985809 0.000000 14 H 5.906974 5.270246 3.775378 0.000000 15 H 5.897524 5.381294 4.373837 1.749831 0.000000 16 H 4.919876 2.774198 1.749831 4.373837 4.256140 17 S 5.973632 4.465945 2.430072 2.430072 2.430043 18 O 7.005832 5.378508 2.710177 2.710177 3.344892 19 O 6.581511 5.087643 3.484766 3.484766 2.732914 16 17 18 19 16 H 0.000000 17 S 2.430043 0.000000 18 O 3.344892 1.446583 0.000000 19 O 2.732914 1.445916 2.490803 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5232294 0.6797411 0.6037864 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1774001704 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100976438126 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=1.31D-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 -0.000044482 0.000010196 0.000215275 2 6 -0.000044483 -0.000010277 0.000215260 3 6 -0.000037352 0.000020741 -0.000056670 4 6 -0.000022754 -0.000008975 -0.000347922 5 6 -0.000022753 0.000009098 -0.000347941 6 6 -0.000037355 -0.000020722 -0.000056678 7 6 -0.000039136 0.000025703 0.000434932 8 6 -0.000039137 -0.000025862 0.000434925 9 1 -0.000002926 0.000001845 -0.000005009 10 1 0.000008364 0.000003343 -0.000048953 11 1 0.000008363 -0.000003324 -0.000048962 12 1 -0.000002926 -0.000001844 -0.000005018 13 1 -0.000009140 0.000014610 0.000072913 14 1 -0.000009142 -0.000014626 0.000072907 15 1 -0.000008381 0.000037864 0.000040271 16 1 -0.000008383 -0.000037881 0.000040266 17 16 0.000118974 -0.000000006 0.000063259 18 8 -0.000521038 0.000000071 -0.000429528 19 8 0.000713686 0.000000045 -0.000243326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000713686 RMS 0.000177613 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 = 0.024801868 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 18.56265 # 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 -0.736843 0.709914 -0.153804 2 6 0 -0.736827 -0.709876 -0.154056 3 6 0 -1.941221 -1.409372 -0.162547 4 6 0 -3.149952 -0.697816 -0.164823 5 6 0 -3.149968 0.697802 -0.164576 6 6 0 -1.941253 1.409385 -0.162048 7 6 0 0.611010 1.346096 -0.115574 8 6 0 0.611041 -1.346041 -0.116051 9 1 0 -1.946846 -2.497758 -0.162066 10 1 0 -4.093503 -1.242426 -0.164572 11 1 0 -4.093532 1.242391 -0.164133 12 1 0 -1.946903 2.497771 -0.161182 13 1 0 0.829395 1.897237 -1.053677 14 1 0 0.829438 -1.896845 -1.054350 15 1 0 0.677314 -2.121677 0.674374 16 1 0 0.677265 2.121453 0.675126 17 16 0 1.743249 -0.000008 0.158519 18 8 0 2.754708 0.000187 -0.875702 19 8 0 2.160054 -0.000249 1.543107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419789 0.000000 3 C 2.437616 1.392815 0.000000 4 C 2.793729 2.413180 1.402622 0.000000 5 C 2.413180 2.793729 2.429250 1.395618 0.000000 6 C 1.392815 2.437616 2.818757 2.429250 1.402622 7 C 1.490938 2.458692 3.756154 4.280752 3.816758 8 C 2.458692 1.490938 2.553470 3.816758 4.280752 9 H 3.428313 2.158873 1.088401 2.165009 3.414544 10 H 3.883158 3.398676 2.158749 1.089445 2.157486 11 H 3.398676 3.883158 3.415302 2.157486 1.089445 12 H 2.158873 3.428313 3.907147 3.414544 2.165009 13 H 2.161622 3.171657 4.405007 4.833173 4.250232 14 H 3.171656 2.161622 2.951185 4.250232 4.833173 15 H 3.271640 2.163163 2.839813 4.168884 4.827151 16 H 2.163163 3.271639 4.474918 4.827151 4.168884 17 S 2.598536 2.598536 3.957866 4.953271 4.953271 18 O 3.635351 3.635351 4.954512 5.988118 5.988118 19 O 3.431596 3.431596 4.659972 5.621369 5.621369 6 7 8 9 10 6 C 0.000000 7 C 2.553470 0.000000 8 C 3.756154 2.692138 0.000000 9 H 3.907147 4.617359 2.805593 0.000000 10 H 3.415302 5.369850 4.705935 2.486765 0.000000 11 H 2.158749 4.705935 5.369850 4.312421 2.484817 12 H 1.088401 2.805593 4.617359 4.995529 4.312421 13 H 2.951184 1.109724 3.383146 5.274321 5.906176 14 H 4.405007 3.383146 1.109724 2.977418 5.045326 15 H 4.474919 3.557227 1.109403 2.779799 4.923171 16 H 2.839813 1.109403 3.557227 5.378100 5.897543 17 S 3.957866 1.780193 1.780193 4.467474 5.976258 18 O 4.954512 2.642860 2.642860 5.371556 6.996270 19 O 4.659972 2.638826 2.638826 5.100176 6.600466 11 12 13 14 15 11 H 0.000000 12 H 2.486765 0.000000 13 H 5.045326 2.977418 0.000000 14 H 5.906176 5.274321 3.794082 0.000000 15 H 5.897543 5.378101 4.377324 1.749908 0.000000 16 H 4.923171 2.779800 1.749908 4.377324 4.243131 17 S 5.976258 4.467475 2.429833 2.429833 2.429774 18 O 6.996269 5.371556 2.708746 2.708746 3.349717 19 O 6.600466 5.100176 3.480574 3.480574 2.730142 16 17 18 19 16 H 0.000000 17 S 2.429774 0.000000 18 O 3.349718 1.446604 0.000000 19 O 2.730142 1.445964 2.490834 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5237971 0.6792242 0.6032847 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1474570421 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101065816554 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=1.31D-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 -0.000041263 0.000010453 0.000198929 2 6 -0.000041261 -0.000010520 0.000198945 3 6 -0.000032248 0.000020411 -0.000052729 4 6 -0.000015657 -0.000008913 -0.000321920 5 6 -0.000015657 0.000009026 -0.000321893 6 6 -0.000032245 -0.000020392 -0.000052733 7 6 -0.000035190 0.000023342 0.000404243 8 6 -0.000035187 -0.000023484 0.000404233 9 1 -0.000002513 0.000001819 -0.000004665 10 1 0.000009046 0.000003325 -0.000045217 11 1 0.000009048 -0.000003310 -0.000045210 12 1 -0.000002513 -0.000001818 -0.000004656 13 1 -0.000008740 0.000012102 0.000069696 14 1 -0.000008738 -0.000012136 0.000069692 15 1 -0.000007785 0.000036923 0.000035693 16 1 -0.000007783 -0.000036933 0.000035670 17 16 0.000108238 -0.000000015 0.000058735 18 8 -0.000494545 0.000000063 -0.000388535 19 8 0.000654993 0.000000058 -0.000238278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000654993 RMS 0.000164686 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 = 0.026913391 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 18.80696 # 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 -0.737714 0.709871 -0.147703 2 6 0 -0.737698 -0.709835 -0.147955 3 6 0 -1.942089 -1.409315 -0.164171 4 6 0 -3.150775 -0.697826 -0.174677 5 6 0 -3.150791 0.697816 -0.174429 6 6 0 -1.942121 1.409329 -0.163671 7 6 0 0.609645 1.346568 -0.103183 8 6 0 0.609676 -1.346517 -0.103660 9 1 0 -1.947677 -2.497705 -0.163782 10 1 0 -4.094305 -1.242435 -0.181023 11 1 0 -4.094333 1.242406 -0.180583 12 1 0 -1.947734 2.497719 -0.162897 13 1 0 0.827757 1.906541 -1.036161 14 1 0 0.827801 -1.906156 -1.036836 15 1 0 0.674756 -2.115038 0.693879 16 1 0 0.674708 2.114808 0.694627 17 16 0 1.743978 -0.000008 0.159081 18 8 0 2.744424 0.000188 -0.885820 19 8 0 2.175508 -0.000248 1.539201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419706 0.000000 3 C 2.437568 1.392872 0.000000 4 C 2.793779 2.413255 1.402587 0.000000 5 C 2.413255 2.793779 2.429211 1.395642 0.000000 6 C 1.392872 2.437568 2.818644 2.429211 1.402587 7 C 1.490886 2.458888 3.756323 4.280820 3.816652 8 C 2.458888 1.490886 2.553255 3.816652 4.280820 9 H 3.428237 2.158883 1.088404 2.164978 3.414521 10 H 3.883209 3.398759 2.158742 1.089444 2.157507 11 H 3.398759 3.883209 3.415267 2.157507 1.089444 12 H 2.158883 3.428237 3.907038 3.414521 2.164978 13 H 2.161499 3.175687 4.407644 4.832557 4.246463 14 H 3.175687 2.161499 2.946300 4.246463 4.832557 15 H 3.268553 2.162939 2.842916 4.171039 4.827102 16 H 2.162939 3.268553 4.472650 4.827102 4.171039 17 S 2.599393 2.599393 3.959511 4.955497 4.955497 18 O 3.629567 3.629567 4.946806 5.978823 5.978824 19 O 3.440462 3.440462 4.673495 5.638554 5.638554 6 7 8 9 10 6 C 0.000000 7 C 2.553255 0.000000 8 C 3.756323 2.693085 0.000000 9 H 3.907038 4.617575 2.805156 0.000000 10 H 3.415267 5.369929 4.705768 2.486768 0.000000 11 H 2.158742 4.705768 5.369929 4.312406 2.484841 12 H 1.088404 2.805156 4.617575 4.995424 4.312406 13 H 2.946300 1.109771 3.391093 5.278396 5.905422 14 H 4.407644 3.391093 1.109771 2.969079 5.039848 15 H 4.472650 3.552782 1.109471 2.785528 4.926543 16 H 2.842916 1.109471 3.552782 5.374852 5.897569 17 S 3.959511 1.780102 1.780102 4.468897 5.978699 18 O 4.946806 2.642450 2.642450 5.364385 6.986349 19 O 4.673495 2.638800 2.638800 5.112543 6.619121 11 12 13 14 15 11 H 0.000000 12 H 2.486768 0.000000 13 H 5.039848 2.969079 0.000000 14 H 5.905422 5.278396 3.812697 0.000000 15 H 5.897569 5.374852 4.380588 1.749980 0.000000 16 H 4.926543 2.785528 1.749980 4.380588 4.229846 17 S 5.978699 4.468897 2.429608 2.429608 2.429526 18 O 6.986349 5.364385 2.707471 2.707471 3.354573 19 O 6.619121 5.112543 3.476315 3.476315 2.727484 16 17 18 19 16 H 0.000000 17 S 2.429526 0.000000 18 O 3.354573 1.446621 0.000000 19 O 2.727484 1.446011 2.490862 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5243201 0.6787439 0.6028184 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1196185923 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101148457988 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.49D-05 Max=3.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038179 0.000010676 0.000182962 2 6 -0.000038181 -0.000010746 0.000182950 3 6 -0.000027553 0.000020101 -0.000048801 4 6 -0.000009270 -0.000008858 -0.000296328 5 6 -0.000009270 0.000008963 -0.000296344 6 6 -0.000027556 -0.000020085 -0.000048805 7 6 -0.000031356 0.000021133 0.000373804 8 6 -0.000031356 -0.000021269 0.000373796 9 1 -0.000002135 0.000001795 -0.000004301 10 1 0.000009653 0.000003310 -0.000041536 11 1 0.000009651 -0.000003294 -0.000041544 12 1 -0.000002136 -0.000001793 -0.000004308 13 1 -0.000008355 0.000009648 0.000066443 14 1 -0.000008356 -0.000009663 0.000066441 15 1 -0.000007188 0.000035917 0.000031150 16 1 -0.000007188 -0.000035930 0.000031145 17 16 0.000098397 -0.000000002 0.000054257 18 8 -0.000467259 0.000000055 -0.000348718 19 8 0.000597637 0.000000041 -0.000232264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597637 RMS 0.000151983 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 = 0.029330522 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.05127 # 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 -0.738564 0.709831 -0.141615 2 6 0 -0.738548 -0.709797 -0.141867 3 6 0 -1.942882 -1.409263 -0.165799 4 6 0 -3.151467 -0.697835 -0.184516 5 6 0 -3.151483 0.697829 -0.184269 6 6 0 -1.942914 1.409277 -0.165300 7 6 0 0.608291 1.347007 -0.090762 8 6 0 0.608322 -1.346961 -0.091239 9 1 0 -1.948433 -2.497656 -0.165500 10 1 0 -4.094929 -1.242443 -0.197442 11 1 0 -4.094957 1.242420 -0.197002 12 1 0 -1.948490 2.497670 -0.164616 13 1 0 0.826148 1.915797 -1.018503 14 1 0 0.826191 -1.915417 -1.019182 15 1 0 0.672209 -2.108262 0.713378 16 1 0 0.672161 2.108024 0.714125 17 16 0 1.744649 -0.000008 0.159640 18 8 0 2.733959 0.000190 -0.895829 19 8 0 2.190863 -0.000247 1.535132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419628 0.000000 3 C 2.437524 1.392926 0.000000 4 C 2.793826 2.413325 1.402554 0.000000 5 C 2.413325 2.793826 2.429175 1.395664 0.000000 6 C 1.392926 2.437524 2.818540 2.429175 1.402554 7 C 1.490838 2.459072 3.756479 4.280882 3.816553 8 C 2.459072 1.490838 2.553053 3.816553 4.280882 9 H 3.428166 2.158893 1.088408 2.164950 3.414499 10 H 3.883255 3.398837 2.158735 1.089443 2.157526 11 H 3.398837 3.883256 3.415234 2.157526 1.089443 12 H 2.158893 3.428166 3.906937 3.414499 2.164950 13 H 2.161391 3.179703 4.410289 4.831979 4.242751 14 H 3.179703 2.161391 2.941466 4.242751 4.831979 15 H 3.265416 2.162726 2.846094 4.173250 4.827063 16 H 2.162726 3.265416 4.470349 4.827063 4.173250 17 S 2.600187 2.600187 3.961034 4.957555 4.957555 18 O 3.623651 3.623651 4.938860 5.969208 5.969208 19 O 3.449237 3.449237 4.686826 5.655467 5.655467 6 7 8 9 10 6 C 0.000000 7 C 2.553053 0.000000 8 C 3.756479 2.693968 0.000000 9 H 3.906937 4.617776 2.804748 0.000000 10 H 3.415234 5.370001 4.705610 2.486770 0.000000 11 H 2.158735 4.705610 5.370001 4.312392 2.484863 12 H 1.088408 2.804748 4.617776 4.995326 4.312392 13 H 2.941466 1.109814 3.398949 5.282469 5.904711 14 H 4.410289 3.398949 1.109814 2.960796 5.034439 15 H 4.470350 3.548184 1.109536 2.791383 4.929994 16 H 2.846094 1.109536 3.548184 5.371550 5.897604 17 S 3.961034 1.780017 1.780017 4.470214 5.980954 18 O 4.938860 2.642066 2.642066 5.356996 6.976073 19 O 4.686826 2.638780 2.638780 5.124741 6.637473 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 5.034439 2.960796 0.000000 14 H 5.904711 5.282468 3.831214 0.000000 15 H 5.897604 5.371550 4.383624 1.750047 0.000000 16 H 4.929994 2.791383 1.750047 4.383624 4.216287 17 S 5.980954 4.470214 2.429398 2.429398 2.429298 18 O 6.976073 5.356996 2.706353 2.706352 3.359454 19 O 6.637473 5.124742 3.471991 3.471991 2.724944 16 17 18 19 16 H 0.000000 17 S 2.429298 0.000000 18 O 3.359454 1.446634 0.000000 19 O 2.724943 1.446058 2.490888 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5247994 0.6783001 0.6023876 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0938829948 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101224461349 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=4.39D-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 -0.000035269 0.000010940 0.000167287 2 6 -0.000035268 -0.000010997 0.000167294 3 6 -0.000023216 0.000019817 -0.000044862 4 6 -0.000003603 -0.000008759 -0.000271209 5 6 -0.000003604 0.000008855 -0.000271184 6 6 -0.000023213 -0.000019801 -0.000044866 7 6 -0.000027612 0.000019072 0.000343598 8 6 -0.000027611 -0.000019192 0.000343592 9 1 -0.000001791 0.000001772 -0.000003954 10 1 0.000010182 0.000003294 -0.000037941 11 1 0.000010183 -0.000003281 -0.000037935 12 1 -0.000001790 -0.000001771 -0.000003948 13 1 -0.000007989 0.000007221 0.000063158 14 1 -0.000007987 -0.000007252 0.000063155 15 1 -0.000006602 0.000034855 0.000026678 16 1 -0.000006600 -0.000034863 0.000026658 17 16 0.000089391 -0.000000016 0.000049850 18 8 -0.000439176 0.000000052 -0.000310043 19 8 0.000541574 0.000000055 -0.000225328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541574 RMS 0.000139491 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 = 0.032130144 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.29559 # 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 -0.739392 0.709794 -0.135540 2 6 0 -0.739376 -0.709763 -0.135791 3 6 0 -1.943598 -1.409214 -0.167431 4 6 0 -3.152026 -0.697844 -0.194342 5 6 0 -3.152042 0.697841 -0.194094 6 6 0 -1.943630 1.409229 -0.166932 7 6 0 0.606949 1.347413 -0.078313 8 6 0 0.606980 -1.347371 -0.078790 9 1 0 -1.949114 -2.497611 -0.167222 10 1 0 -4.095375 -1.242450 -0.213832 11 1 0 -4.095403 1.242433 -0.213391 12 1 0 -1.949171 2.497625 -0.166337 13 1 0 0.824565 1.924997 -1.000708 14 1 0 0.824609 -1.924624 -1.001389 15 1 0 0.669676 -2.101351 0.732868 16 1 0 0.669628 2.101107 0.733612 17 16 0 1.745261 -0.000009 0.160195 18 8 0 2.723314 0.000191 -0.905727 19 8 0 2.206116 -0.000246 1.530900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419557 0.000000 3 C 2.437483 1.392976 0.000000 4 C 2.793869 2.413390 1.402523 0.000000 5 C 2.413390 2.793869 2.429141 1.395684 0.000000 6 C 1.392976 2.437483 2.818443 2.429141 1.402523 7 C 1.490794 2.459241 3.756624 4.280938 3.816459 8 C 2.459241 1.490794 2.552866 3.816459 4.280938 9 H 3.428101 2.158901 1.088411 2.164923 3.414479 10 H 3.883299 3.398908 2.158729 1.089442 2.157544 11 H 3.398908 3.883299 3.415203 2.157544 1.089442 12 H 2.158901 3.428101 3.906844 3.414479 2.164923 13 H 2.161296 3.183701 4.412940 4.831439 4.239097 14 H 3.183702 2.161296 2.936682 4.239097 4.831439 15 H 3.262229 2.162525 2.849349 4.175518 4.827034 16 H 2.162525 3.262229 4.468017 4.827034 4.175518 17 S 2.600919 2.600919 3.962433 4.959444 4.959444 18 O 3.617604 3.617604 4.930676 5.959274 5.959274 19 O 3.457918 3.457918 4.699962 5.672106 5.672106 6 7 8 9 10 6 C 0.000000 7 C 2.552866 0.000000 8 C 3.756624 2.694784 0.000000 9 H 3.906844 4.617962 2.804369 0.000000 10 H 3.415203 5.370066 4.705463 2.486772 0.000000 11 H 2.158729 4.705463 5.370066 4.312379 2.484884 12 H 1.088411 2.804369 4.617962 4.995236 4.312379 13 H 2.936682 1.109853 3.406710 5.286536 5.904042 14 H 4.412941 3.406710 1.109853 2.952573 5.029101 15 H 4.468017 3.543433 1.109597 2.797364 4.933524 16 H 2.849349 1.109597 3.543433 5.368195 5.897650 17 S 3.962433 1.779939 1.779939 4.471423 5.983025 18 O 4.930676 2.641708 2.641708 5.349392 6.965443 19 O 4.699962 2.638766 2.638766 5.136768 6.655521 11 12 13 14 15 11 H 0.000000 12 H 2.486772 0.000000 13 H 5.029101 2.952574 0.000000 14 H 5.904043 5.286536 3.849622 0.000000 15 H 5.897650 5.368194 4.386429 1.750110 0.000000 16 H 4.933524 2.797364 1.750110 4.386429 4.202457 17 S 5.983025 4.471423 2.429202 2.429202 2.429090 18 O 6.965443 5.349392 2.705392 2.705392 3.364358 19 O 6.655520 5.136768 3.467605 3.467605 2.722526 16 17 18 19 16 H 0.000000 17 S 2.429090 0.000000 18 O 3.364358 1.446644 0.000000 19 O 2.722526 1.446105 2.490912 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5252360 0.6778928 0.6019922 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0702472605 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101293918659 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.47D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.06D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032492 0.000011172 0.000151944 2 6 -0.000032492 -0.000011229 0.000151932 3 6 -0.000019279 0.000019553 -0.000040955 4 6 0.000001394 -0.000008674 -0.000246453 5 6 0.000001395 0.000008761 -0.000246473 6 6 -0.000019281 -0.000019539 -0.000040960 7 6 -0.000023957 0.000017148 0.000313609 8 6 -0.000023958 -0.000017263 0.000313603 9 1 -0.000001478 0.000001751 -0.000003592 10 1 0.000010642 0.000003281 -0.000034385 11 1 0.000010640 -0.000003268 -0.000034393 12 1 -0.000001479 -0.000001750 -0.000003599 13 1 -0.000007636 0.000004851 0.000059838 14 1 -0.000007638 -0.000004864 0.000059836 15 1 -0.000006019 0.000033732 0.000022244 16 1 -0.000006020 -0.000033741 0.000022240 17 16 0.000081258 0.000000003 0.000045586 18 8 -0.000410330 0.000000041 -0.000272464 19 8 0.000486731 0.000000034 -0.000217558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000486731 RMS 0.000127204 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 = 0.035417806 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.53990 # 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 -0.740198 0.709760 -0.129475 2 6 0 -0.740182 -0.709731 -0.129726 3 6 0 -1.944237 -1.409169 -0.169066 4 6 0 -3.152453 -0.697851 -0.204153 5 6 0 -3.152469 0.697852 -0.203906 6 6 0 -1.944269 1.409185 -0.168567 7 6 0 0.605619 1.347784 -0.065838 8 6 0 0.605649 -1.347747 -0.066316 9 1 0 -1.949721 -2.497569 -0.168944 10 1 0 -4.095645 -1.242457 -0.230191 11 1 0 -4.095673 1.242445 -0.229752 12 1 0 -1.949778 2.497585 -0.168060 13 1 0 0.823009 1.934139 -0.982778 14 1 0 0.823053 -1.933772 -0.983463 15 1 0 0.667157 -2.094306 0.752340 16 1 0 0.667110 2.094054 0.753083 17 16 0 1.745814 -0.000009 0.160746 18 8 0 2.712490 0.000193 -0.915512 19 8 0 2.221264 -0.000245 1.526506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419491 0.000000 3 C 2.437445 1.393022 0.000000 4 C 2.793908 2.413449 1.402495 0.000000 5 C 2.413449 2.793908 2.429111 1.395703 0.000000 6 C 1.393022 2.437445 2.818355 2.429111 1.402495 7 C 1.490754 2.459396 3.756756 4.280988 3.816373 8 C 2.459396 1.490754 2.552695 3.816372 4.280988 9 H 3.428041 2.158909 1.088414 2.164899 3.414461 10 H 3.883338 3.398974 2.158723 1.089441 2.157561 11 H 3.398974 3.883338 3.415175 2.157561 1.089441 12 H 2.158909 3.428041 3.906758 3.414461 2.164899 13 H 2.161214 3.187682 4.415597 4.830935 4.235502 14 H 3.187681 2.161214 2.931953 4.235502 4.830935 15 H 3.258993 2.162335 2.852680 4.177845 4.827018 16 H 2.162335 3.258993 4.465654 4.827018 4.177845 17 S 2.601587 2.601587 3.963708 4.961165 4.961165 18 O 3.611425 3.611425 4.922255 5.949022 5.949022 19 O 3.466502 3.466502 4.712900 5.688469 5.688469 6 7 8 9 10 6 C 0.000000 7 C 2.552695 0.000000 8 C 3.756756 2.695531 0.000000 9 H 3.906758 4.618131 2.804022 0.000000 10 H 3.415175 5.370124 4.705327 2.486774 0.000000 11 H 2.158723 4.705327 5.370124 4.312368 2.484902 12 H 1.088414 2.804022 4.618131 4.995154 4.312368 13 H 2.931952 1.109887 3.414370 5.290595 5.903415 14 H 4.415596 3.414370 1.109887 2.944416 5.023836 15 H 4.465654 3.538529 1.109654 2.803469 4.937135 16 H 2.852680 1.109654 3.538529 5.364788 5.897708 17 S 3.963708 1.779868 1.779868 4.472525 5.984910 18 O 4.922255 2.641374 2.641374 5.341572 6.954462 19 O 4.712901 2.638760 2.638760 5.148621 6.673261 11 12 13 14 15 11 H 0.000000 12 H 2.486774 0.000000 13 H 5.023836 2.944416 0.000000 14 H 5.903415 5.290595 3.867912 0.000000 15 H 5.897708 5.364788 4.388997 1.750168 0.000000 16 H 4.937135 2.803469 1.750168 4.388997 4.188361 17 S 5.984910 4.472525 2.429021 2.429021 2.428902 18 O 6.954462 5.341572 2.704591 2.704591 3.369279 19 O 6.673261 5.148621 3.463158 3.463158 2.720234 16 17 18 19 16 H 0.000000 17 S 2.428902 0.000000 18 O 3.369279 1.446649 0.000000 19 O 2.720234 1.446151 2.490934 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5256308 0.6775219 0.6016321 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0487139837 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_2.chk" B after Tr= -0.000108 0.000000 0.000435 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101356914973 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=1.53D-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=1.32D-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 -0.000029849 0.000011384 0.000136853 2 6 -0.000029849 -0.000011431 0.000136850 3 6 -0.000015743 0.000019312 -0.000037042 4 6 0.000005737 -0.000008599 -0.000222108 5 6 0.000005737 0.000008679 -0.000222088 6 6 -0.000015741 -0.000019299 -0.000037049 7 6 -0.000020406 0.000015401 0.000283820 8 6 -0.000020405 -0.000015500 0.000283813 9 1 -0.000001199 0.000001732 -0.000003254 10 1 0.000011028 0.000003266 -0.000030905 11 1 0.000011030 -0.000003256 -0.000030902 12 1 -0.000001198 -0.000001731 -0.000003249 13 1 -0.000007300 0.000002509 0.000056480 14 1 -0.000007297 -0.000002537 0.000056479 15 1 -0.000005449 0.000032552 0.000017882 16 1 -0.000005446 -0.000032558 0.000017863 17 16 0.000073861 -0.000000017 0.000041399 18 8 -0.000380631 0.000000041 -0.000236035 19 8 0.000433121 0.000000052 -0.000208806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433121 RMS 0.000115108 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 = 0.039314595 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.78421 # 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 -0.740981 0.709729 -0.123420 2 6 0 -0.740965 -0.709702 -0.123671 3 6 0 -1.944799 -1.409129 -0.170703 4 6 0 -3.152749 -0.697858 -0.213950 5 6 0 -3.152765 0.697862 -0.213703 6 6 0 -1.944831 1.409145 -0.170204 7 6 0 0.604300 1.348121 -0.053340 8 6 0 0.604331 -1.348088 -0.053818 9 1 0 -1.950253 -2.497532 -0.170669 10 1 0 -4.095738 -1.242462 -0.246523 11 1 0 -4.095766 1.242457 -0.246083 12 1 0 -1.950310 2.497548 -0.169784 13 1 0 0.821478 1.943217 -0.964719 14 1 0 0.821523 -1.942857 -0.965406 15 1 0 0.664655 -2.087129 0.771790 16 1 0 0.664608 2.086871 0.772529 17 16 0 1.746308 -0.000009 0.161293 18 8 0 2.701489 0.000194 -0.925182 19 8 0 2.236305 -0.000244 1.521950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419432 0.000000 3 C 2.437411 1.393064 0.000000 4 C 2.793944 2.413502 1.402469 0.000000 5 C 2.413502 2.793944 2.429083 1.395721 0.000000 6 C 1.393064 2.437411 2.818274 2.429083 1.402469 7 C 1.490717 2.459537 3.756875 4.281033 3.816293 8 C 2.459537 1.490717 2.552538 3.816293 4.281033 9 H 3.427987 2.158916 1.088416 2.164878 3.414444 10 H 3.883374 3.399033 2.158718 1.089441 2.157576 11 H 3.399033 3.883374 3.415149 2.157576 1.089441 12 H 2.158916 3.427987 3.906681 3.414444 2.164878 13 H 2.161147 3.191640 4.418255 4.830467 4.231967 14 H 3.191641 2.161147 2.927278 4.231967 4.830468 15 H 3.255708 2.162157 2.856087 4.180231 4.827015 16 H 2.162157 3.255708 4.463262 4.827015 4.180232 17 S 2.602191 2.602191 3.964860 4.962718 4.962718 18 O 3.605117 3.605117 4.913597 5.938454 5.938454 19 O 3.474987 3.474987 4.725639 5.704553 5.704552 6 7 8 9 10 6 C 0.000000 7 C 2.552538 0.000000 8 C 3.756875 2.696209 0.000000 9 H 3.906681 4.618285 2.803707 0.000000 10 H 3.415149 5.370176 4.705203 2.486776 0.000000 11 H 2.158718 4.705203 5.370176 4.312357 2.484919 12 H 1.088416 2.803707 4.618285 4.995080 4.312357 13 H 2.927278 1.109917 3.421927 5.294644 5.902827 14 H 4.418255 3.421927 1.109917 2.936326 5.018644 15 H 4.463262 3.533472 1.109707 2.809698 4.940826 16 H 2.856087 1.109707 3.533472 5.361331 5.897781 17 S 3.964860 1.779805 1.779805 4.473521 5.986611 18 O 4.913597 2.641064 2.641064 5.333539 6.943131 19 O 4.725639 2.638762 2.638762 5.160298 6.690692 11 12 13 14 15 11 H 0.000000 12 H 2.486776 0.000000 13 H 5.018644 2.936327 0.000000 14 H 5.902827 5.294645 3.886073 0.000000 15 H 5.897780 5.361331 4.391326 1.750221 0.000000 16 H 4.940826 2.809698 1.750221 4.391326 4.174000 17 S 5.986611 4.473521 2.428855 2.428855 2.428735 18 O 6.943131 5.333539 2.703949 2.703949 3.374215 19 O 6.690692 5.160297 3.458655 3.458655 2.718071 16 17 18 19 16 H 0.000000 17 S 2.428735 0.000000 18 O 3.374215 1.446651 0.000000 19 O 2.718071 1.446196 2.490954 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5259848 0.6771873 0.6013072 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0292796745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101413528110 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.43D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.44D-05 Max=3.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027342 0.000011587 0.000122005 2 6 -0.000027342 -0.000011632 0.000122000 3 6 -0.000012578 0.000019097 -0.000033143 4 6 0.000009435 -0.000008530 -0.000198072 5 6 0.000009435 0.000008599 -0.000198088 6 6 -0.000012580 -0.000019085 -0.000033150 7 6 -0.000016944 0.000013801 0.000254217 8 6 -0.000016944 -0.000013893 0.000254213 9 1 -0.000000950 0.000001715 -0.000002897 10 1 0.000011348 0.000003256 -0.000027470 11 1 0.000011346 -0.000003246 -0.000027475 12 1 -0.000000951 -0.000001714 -0.000002902 13 1 -0.000006973 0.000000229 0.000053085 14 1 -0.000006975 -0.000000240 0.000053084 15 1 -0.000004881 0.000031312 0.000013558 16 1 -0.000004881 -0.000031318 0.000013555 17 16 0.000067231 0.000000005 0.000037285 18 8 -0.000350136 0.000000029 -0.000200665 19 8 0.000380682 0.000000029 -0.000199140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380682 RMS 0.000103199 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 = 0.044036749 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.02853 # 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 -0.741742 0.709702 -0.117374 2 6 0 -0.741726 -0.709677 -0.117625 3 6 0 -1.945285 -1.409093 -0.172340 4 6 0 -3.152914 -0.697864 -0.223733 5 6 0 -3.152930 0.697872 -0.223487 6 6 0 -1.945317 1.409110 -0.171842 7 6 0 0.602994 1.348423 -0.040821 8 6 0 0.603024 -1.348394 -0.041299 9 1 0 -1.950710 -2.497498 -0.172392 10 1 0 -4.095654 -1.242467 -0.262828 11 1 0 -4.095683 1.242467 -0.262388 12 1 0 -1.950767 2.497515 -0.171508 13 1 0 0.819972 1.952226 -0.946533 14 1 0 0.820016 -1.951871 -0.947225 15 1 0 0.662171 -2.079823 0.791210 16 1 0 0.662124 2.079557 0.791947 17 16 0 1.746744 -0.000009 0.161836 18 8 0 2.690314 0.000196 -0.934736 19 8 0 2.251236 -0.000243 1.517232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419378 0.000000 3 C 2.437381 1.393101 0.000000 4 C 2.793976 2.413550 1.402446 0.000000 5 C 2.413550 2.793976 2.429058 1.395736 0.000000 6 C 1.393101 2.437381 2.818203 2.429058 1.402446 7 C 1.490684 2.459663 3.756982 4.281073 3.816221 8 C 2.459663 1.490684 2.552398 3.816221 4.281073 9 H 3.427938 2.158923 1.088419 2.164858 3.414430 10 H 3.883407 3.399086 2.158713 1.089440 2.157590 11 H 3.399086 3.883407 3.415126 2.157590 1.089440 12 H 2.158923 3.427938 3.906612 3.414430 2.164858 13 H 2.161093 3.195577 4.420914 4.830035 4.228492 14 H 3.195577 2.161093 2.922660 4.228492 4.830035 15 H 3.252375 2.161992 2.859569 4.182678 4.827027 16 H 2.161992 3.252375 4.460842 4.827027 4.182678 17 S 2.602731 2.602731 3.965889 4.964103 4.964103 18 O 3.598678 3.598678 4.904704 5.927573 5.927573 19 O 3.483371 3.483371 4.738175 5.720356 5.720356 6 7 8 9 10 6 C 0.000000 7 C 2.552398 0.000000 8 C 3.756982 2.696817 0.000000 9 H 3.906612 4.618422 2.803424 0.000000 10 H 3.415126 5.370222 4.705091 2.486778 0.000000 11 H 2.158713 4.705091 5.370222 4.312348 2.484934 12 H 1.088419 2.803424 4.618422 4.995013 4.312348 13 H 2.922660 1.109942 3.429374 5.298681 5.902279 14 H 4.420914 3.429374 1.109942 2.928310 5.013529 15 H 4.460842 3.528264 1.109755 2.816049 4.944600 16 H 2.859569 1.109755 3.528263 5.357825 5.897868 17 S 3.965889 1.779748 1.779748 4.474409 5.988127 18 O 4.904704 2.640777 2.640777 5.325293 6.931453 19 O 4.738175 2.638774 2.638774 5.171795 6.707812 11 12 13 14 15 11 H 0.000000 12 H 2.486778 0.000000 13 H 5.013529 2.928310 0.000000 14 H 5.902279 5.298680 3.904097 0.000000 15 H 5.897869 5.357825 4.393412 1.750269 0.000000 16 H 4.944600 2.816049 1.750269 4.393412 4.159380 17 S 5.988127 4.474409 2.428705 2.428705 2.428587 18 O 6.931453 5.325293 2.703468 2.703468 3.379161 19 O 6.707813 5.171795 3.454097 3.454097 2.716042 16 17 18 19 16 H 0.000000 17 S 2.428587 0.000000 18 O 3.379162 1.446649 0.000000 19 O 2.716042 1.446240 2.490971 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5262985 0.6768890 0.6010175 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0119429378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101463828640 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 -0.000024969 0.000011767 0.000107381 2 6 -0.000024968 -0.000011804 0.000107375 3 6 -0.000009797 0.000018900 -0.000029265 4 6 0.000012505 -0.000008459 -0.000174388 5 6 0.000012505 0.000008523 -0.000174367 6 6 -0.000009794 -0.000018891 -0.000029270 7 6 -0.000013567 0.000012361 0.000224785 8 6 -0.000013566 -0.000012439 0.000224779 9 1 -0.000000733 0.000001699 -0.000002556 10 1 0.000011598 0.000003245 -0.000024088 11 1 0.000011599 -0.000003237 -0.000024086 12 1 -0.000000732 -0.000001698 -0.000002553 13 1 -0.000006661 -0.000002020 0.000049651 14 1 -0.000006660 0.000001995 0.000049652 15 1 -0.000004326 0.000030013 0.000009304 16 1 -0.000004324 -0.000030016 0.000009287 17 16 0.000061383 -0.000000015 0.000033251 18 8 -0.000318850 0.000000028 -0.000166320 19 8 0.000329358 0.000000047 -0.000188573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329358 RMS 0.000091475 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 = 0.049877351 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.27284 # 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 -0.742480 0.709677 -0.111334 2 6 0 -0.742464 -0.709654 -0.111586 3 6 0 -1.945693 -1.409061 -0.173978 4 6 0 -3.152947 -0.697870 -0.233504 5 6 0 -3.152963 0.697881 -0.233256 6 6 0 -1.945725 1.409078 -0.173479 7 6 0 0.601700 1.348688 -0.028282 8 6 0 0.601731 -1.348665 -0.028760 9 1 0 -1.951093 -2.497468 -0.174115 10 1 0 -4.095395 -1.242471 -0.279108 11 1 0 -4.095423 1.242476 -0.278667 12 1 0 -1.951150 2.497486 -0.173229 13 1 0 0.818489 1.961161 -0.928226 14 1 0 0.818533 -1.960814 -0.928920 15 1 0 0.659707 -2.072388 0.810596 16 1 0 0.659660 2.072116 0.811329 17 16 0 1.747122 -0.000009 0.162374 18 8 0 2.678965 0.000198 -0.944173 19 8 0 2.266054 -0.000242 1.512353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419331 0.000000 3 C 2.437355 1.393134 0.000000 4 C 2.794005 2.413593 1.402426 0.000000 5 C 2.413593 2.794005 2.429036 1.395750 0.000000 6 C 1.393134 2.437355 2.818140 2.429036 1.402426 7 C 1.490655 2.459774 3.757076 4.281108 3.816157 8 C 2.459774 1.490655 2.552274 3.816157 4.281108 9 H 3.427895 2.158929 1.088421 2.164841 3.414417 10 H 3.883435 3.399133 2.158708 1.089440 2.157602 11 H 3.399133 3.883435 3.415106 2.157602 1.089440 12 H 2.158929 3.427895 3.906550 3.414417 2.164841 13 H 2.161052 3.199489 4.423572 4.829636 4.225078 14 H 3.199489 2.161053 2.918102 4.225078 4.829636 15 H 3.248996 2.161839 2.863128 4.185185 4.827056 16 H 2.161839 3.248996 4.458396 4.827056 4.185185 17 S 2.603207 2.603207 3.966793 4.965320 4.965320 18 O 3.592112 3.592112 4.895577 5.916379 5.916379 19 O 3.491651 3.491651 4.750506 5.735876 5.735876 6 7 8 9 10 6 C 0.000000 7 C 2.552274 0.000000 8 C 3.757076 2.697353 0.000000 9 H 3.906550 4.618543 2.803174 0.000000 10 H 3.415106 5.370263 4.704991 2.486780 0.000000 11 H 2.158708 4.704991 5.370263 4.312339 2.484947 12 H 1.088421 2.803174 4.618543 4.994954 4.312339 13 H 2.918102 1.109963 3.436709 5.302701 5.901768 14 H 4.423572 3.436709 1.109963 2.920370 5.008490 15 H 4.458396 3.522903 1.109800 2.822521 4.948456 16 H 2.863128 1.109800 3.522903 5.354273 5.897974 17 S 3.966793 1.779698 1.779698 4.475189 5.989459 18 O 4.895577 2.640513 2.640514 5.316837 6.919428 19 O 4.750505 2.638796 2.638796 5.183111 6.724619 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 5.008490 2.920370 0.000000 14 H 5.901768 5.302702 3.921975 0.000000 15 H 5.897973 5.354272 4.395251 1.750312 0.000000 16 H 4.948456 2.822521 1.750311 4.395251 4.144505 17 S 5.989459 4.475189 2.428571 2.428571 2.428460 18 O 6.919428 5.316837 2.703147 2.703147 3.384114 19 O 6.724619 5.183111 3.449489 3.449489 2.714149 16 17 18 19 16 H 0.000000 17 S 2.428460 0.000000 18 O 3.384114 1.446644 0.000000 19 O 2.714149 1.446282 2.490986 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5265729 0.6766269 0.6007630 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9967055219 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101507879782 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=1.33D-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 -0.000022733 0.000011946 0.000092958 2 6 -0.000022735 -0.000011982 0.000092956 3 6 -0.000007370 0.000018729 -0.000025399 4 6 0.000014947 -0.000008389 -0.000150956 5 6 0.000014948 0.000008442 -0.000150967 6 6 -0.000007372 -0.000018719 -0.000025414 7 6 -0.000010283 0.000011096 0.000195493 8 6 -0.000010284 -0.000011167 0.000195489 9 1 -0.000000542 0.000001686 -0.000002220 10 1 0.000011787 0.000003237 -0.000020739 11 1 0.000011786 -0.000003229 -0.000020743 12 1 -0.000000544 -0.000001685 -0.000002221 13 1 -0.000006352 -0.000004207 0.000046179 14 1 -0.000006353 0.000004198 0.000046180 15 1 -0.000003779 0.000028655 0.000005092 16 1 -0.000003780 -0.000028659 0.000005089 17 16 0.000056210 0.000000006 0.000029208 18 8 -0.000286718 0.000000018 -0.000133012 19 8 0.000279167 0.000000023 -0.000176974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286718 RMS 0.000079935 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 = 0.057294523 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 = 20.51716 # 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 -0.743195 0.709655 -0.105302 2 6 0 -0.743179 -0.709635 -0.105553 3 6 0 -1.946025 -1.409033 -0.175615 4 6 0 -3.152849 -0.697874 -0.243260 5 6 0 -3.152864 0.697888 -0.243013 6 6 0 -1.946057 1.409051 -0.175116 7 6 0 0.600419 1.348918 -0.015727 8 6 0 0.600449 -1.348898 -0.016205 9 1 0 -1.951400 -2.497443 -0.175835 10 1 0 -4.094960 -1.242474 -0.295362 11 1 0 -4.094989 1.242485 -0.294922 12 1 0 -1.951457 2.497460 -0.174951 13 1 0 0.817029 1.970019 -0.909801 14 1 0 0.817073 -1.969677 -0.910499 15 1 0 0.657265 -2.064829 0.829939 16 1 0 0.657218 2.064549 0.830671 17 16 0 1.747441 -0.000009 0.162908 18 8 0 2.667445 0.000199 -0.953490 19 8 0 2.280758 -0.000241 1.507313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419290 0.000000 3 C 2.437331 1.393163 0.000000 4 C 2.794029 2.413630 1.402408 0.000000 5 C 2.413630 2.794029 2.429017 1.395762 0.000000 6 C 1.393163 2.437331 2.818085 2.429017 1.402408 7 C 1.490630 2.459871 3.757158 4.281138 3.816102 8 C 2.459871 1.490630 2.552167 3.816102 4.281138 9 H 3.427858 2.158934 1.088422 2.164826 3.414406 10 H 3.883460 3.399174 2.158705 1.089439 2.157612 11 H 3.399174 3.883460 3.415089 2.157612 1.089439 12 H 2.158934 3.427858 3.906498 3.414406 2.164826 13 H 2.161026 3.203375 4.426227 4.829270 4.221726 14 H 3.203374 2.161026 2.913604 4.221726 4.829270 15 H 3.245571 2.161698 2.866762 4.187754 4.827102 16 H 2.161698 3.245570 4.455924 4.827102 4.187754 17 S 2.603618 2.603618 3.967573 4.966369 4.966369 18 O 3.585417 3.585417 4.886218 5.904875 5.904875 19 O 3.499825 3.499825 4.762629 5.751111 5.751111 6 7 8 9 10 6 C 0.000000 7 C 2.552167 0.000000 8 C 3.757158 2.697816 0.000000 9 H 3.906498 4.618647 2.802958 0.000000 10 H 3.415089 5.370297 4.704905 2.486782 0.000000 11 H 2.158705 4.704905 5.370297 4.312332 2.484959 12 H 1.088422 2.802958 4.618647 4.994903 4.312332 13 H 2.913604 1.109980 3.443927 5.306705 5.901295 14 H 4.426227 3.443927 1.109980 2.912510 5.003528 15 H 4.455924 3.517393 1.109840 2.829111 4.952395 16 H 2.866762 1.109840 3.517392 5.350674 5.898097 17 S 3.967573 1.779655 1.779655 4.475863 5.990608 18 O 4.886218 2.640272 2.640272 5.308172 6.907061 19 O 4.762629 2.638829 2.638829 5.194244 6.741110 11 12 13 14 15 11 H 0.000000 12 H 2.486782 0.000000 13 H 5.003528 2.912510 0.000000 14 H 5.901294 5.306705 3.939696 0.000000 15 H 5.898097 5.350675 4.396842 1.750348 0.000000 16 H 4.952395 2.829112 1.750348 4.396842 4.129379 17 S 5.990608 4.475863 2.428452 2.428452 2.428352 18 O 6.907061 5.308172 2.702987 2.702987 3.389068 19 O 6.741110 5.194244 3.444832 3.444832 2.712395 16 17 18 19 16 H 0.000000 17 S 2.428352 0.000000 18 O 3.389069 1.446635 0.000000 19 O 2.712395 1.446323 2.490999 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5268082 0.6764009 0.6005437 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9835610966 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101545737223 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 -0.000020614 0.000012082 0.000078696 2 6 -0.000020614 -0.000012107 0.000078693 3 6 -0.000005338 0.000018579 -0.000021567 4 6 0.000016799 -0.000008345 -0.000127807 5 6 0.000016799 0.000008391 -0.000127794 6 6 -0.000005335 -0.000018572 -0.000021561 7 6 -0.000007071 0.000009982 0.000166340 8 6 -0.000007069 -0.000010040 0.000166334 9 1 -0.000000384 0.000001674 -0.000001882 10 1 0.000011907 0.000003228 -0.000017436 11 1 0.000011908 -0.000003222 -0.000017435 12 1 -0.000000383 -0.000001674 -0.000001883 13 1 -0.000006059 -0.000006360 0.000042665 14 1 -0.000006058 0.000006336 0.000042667 15 1 -0.000003243 0.000027243 0.000000946 16 1 -0.000003242 -0.000027242 0.000000928 17 16 0.000051822 -0.000000015 0.000025324 18 8 -0.000253792 0.000000019 -0.000100650 19 8 0.000229967 0.000000042 -0.000164576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253792 RMS 0.000068605 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 44 Maximum DWI gradient std dev = 0.067078336 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 = 20.76147 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001423 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 -0.697524 0.732836 -0.667122 2 6 0 -0.697473 -0.732581 -0.667321 3 6 0 -1.846422 -1.414236 -0.077717 4 6 0 -2.896047 -0.725258 0.426490 5 6 0 -2.896076 0.725094 0.426721 6 6 0 -1.846488 1.414268 -0.077295 7 6 0 0.429214 1.422037 -1.023305 8 6 0 0.429323 -1.421748 -1.023646 9 1 0 -1.828373 -2.504116 -0.078178 10 1 0 -3.763650 -1.231583 0.848454 11 1 0 -3.763686 1.231252 0.848871 12 1 0 -1.828475 2.504147 -0.077428 13 1 0 1.142146 1.089585 -1.772293 14 1 0 1.142251 -1.089178 -1.772558 15 1 0 0.543853 -2.475752 -0.798420 16 1 0 0.543711 2.476004 -0.797937 17 16 0 1.775521 0.000054 0.359230 18 8 0 3.084180 0.000141 -0.202469 19 8 0 1.377501 -0.000580 1.724245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465417 0.000000 3 C 2.505450 1.460263 0.000000 4 C 2.855789 2.455647 1.353007 0.000000 5 C 2.455643 2.855801 2.435768 1.450352 0.000000 6 C 1.460262 2.505459 2.828504 2.435763 1.353007 7 C 1.367992 2.457342 3.757273 4.215465 3.694030 8 C 2.457464 1.368060 2.464519 3.694061 4.215540 9 H 3.479012 2.182741 1.090029 2.135170 3.438417 10 H 3.944242 3.456591 2.137035 1.089566 2.181543 11 H 3.456588 3.944254 3.396038 2.181544 1.089566 12 H 2.182735 3.479016 3.918424 3.438415 2.135173 13 H 2.175560 2.815218 4.251146 4.943208 4.612565 14 H 2.815404 2.175614 3.451133 4.612603 4.943329 15 H 3.442861 2.143996 2.712866 4.049388 4.855873 16 H 2.143925 3.442763 4.622274 4.855846 4.049396 17 S 2.776026 2.776015 3.912749 4.728018 4.728008 18 O 3.879952 3.879932 5.130970 6.056807 6.056806 19 O 3.249965 3.249760 3.954639 4.524660 4.524780 6 7 8 9 10 6 C 0.000000 7 C 2.464511 0.000000 8 C 3.757377 2.843785 0.000000 9 H 3.918425 4.626514 2.676308 0.000000 10 H 3.396034 5.303328 4.595862 2.494651 0.000000 11 H 2.137037 4.595851 5.303401 4.307880 2.462835 12 H 1.090028 2.676342 4.626623 5.008262 4.307881 13 H 3.451141 1.086177 2.715766 4.960715 6.026854 14 H 4.251320 2.715880 1.086158 3.701025 5.563979 15 H 4.622337 3.905953 1.083867 2.479316 4.776477 16 H 2.712870 1.083857 3.905957 5.562951 5.916939 17 S 3.912736 2.397078 2.397106 4.410243 5.695497 18 O 5.130975 3.121603 3.121597 5.515426 7.036644 19 O 3.954927 3.236066 3.235687 4.449051 5.358528 11 12 13 14 15 11 H 0.000000 12 H 2.494660 0.000000 13 H 5.563970 3.701101 0.000000 14 H 6.026982 4.960914 2.178763 0.000000 15 H 5.916953 5.563017 3.744063 1.797112 0.000000 16 H 4.776510 2.479354 1.797123 3.744150 4.951755 17 S 5.695473 4.410209 2.476213 2.476283 2.997795 18 O 7.036634 5.515420 2.724469 2.724497 3.597007 19 O 5.358684 4.449491 3.670100 3.669881 3.631155 16 17 18 19 16 H 0.000000 17 S 2.997785 0.000000 18 O 3.597007 1.424111 0.000000 19 O 3.631814 1.421861 2.573903 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9899689 0.6992232 0.6531479 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4167034357 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_2.chk" B after Tr= 0.014227 0.000002 -0.026972 Rot= 0.999997 0.000000 -0.002401 0.000002 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.376920632897E-02 A.U. after 20 cycles NFock= 19 Conv=0.61D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.94D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.51D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.90D-04 Max=5.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.26D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.08D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=6.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.66D-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=3.14D-09 Max=2.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000187345 0.000114591 -0.000136211 2 6 -0.000142371 -0.000168080 -0.000148382 3 6 0.000014889 -0.000137279 0.000076880 4 6 -0.000063480 0.000028001 0.000119808 5 6 -0.000063479 -0.000028180 0.000119497 6 6 0.000013834 0.000138671 0.000077076 7 6 -0.001438254 0.001563258 -0.002370527 8 6 -0.001493205 -0.001518297 -0.002344080 9 1 -0.000014290 -0.000010556 0.000025104 10 1 -0.000000855 0.000008909 0.000013285 11 1 -0.000000914 -0.000008983 0.000012725 12 1 -0.000014759 0.000010664 0.000025028 13 1 -0.000088273 0.000108276 0.000235800 14 1 -0.000086419 -0.000103637 0.000233290 15 1 -0.000262619 -0.000143682 -0.000380733 16 1 -0.000256272 0.000151469 -0.000378089 17 16 0.003902044 -0.000011816 0.004239231 18 8 0.000430951 0.000002242 -0.000400722 19 8 -0.000249183 0.000004429 0.000981020 ------------------------------------------------------------------- Cartesian Forces: Max 0.004239231 RMS 0.000987390 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 = 0.000004605 at pt 24 Maximum DWI gradient std dev = 0.056770248 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 -0.696203 0.734980 -0.668693 2 6 0 -0.696160 -0.734763 -0.668886 3 6 0 -1.847427 -1.414790 -0.076685 4 6 0 -2.895869 -0.726040 0.426952 5 6 0 -2.895894 0.725873 0.427175 6 6 0 -1.847480 1.414804 -0.076275 7 6 0 0.417744 1.430359 -1.036350 8 6 0 0.417827 -1.430005 -1.036683 9 1 0 -1.829253 -2.504765 -0.076757 10 1 0 -3.763893 -1.231236 0.849437 11 1 0 -3.763925 1.230911 0.849830 12 1 0 -1.829337 2.504778 -0.076028 13 1 0 1.147527 1.088967 -1.764113 14 1 0 1.147605 -1.088430 -1.764365 15 1 0 0.527371 -2.486523 -0.821670 16 1 0 0.527260 2.486829 -0.821095 17 16 0 1.784018 0.000029 0.368492 18 8 0 3.086202 0.000151 -0.204172 19 8 0 1.376513 -0.000556 1.728720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469742 0.000000 3 C 2.509443 1.462381 0.000000 4 C 2.858942 2.457572 1.351761 0.000000 5 C 2.457570 2.858957 2.436308 1.451914 0.000000 6 C 1.462382 2.509455 2.829594 2.436302 1.351761 7 C 1.363672 2.462431 3.761228 4.215607 3.690312 8 C 2.462446 1.363673 2.460326 3.690308 4.215618 9 H 3.482834 2.183443 1.090126 2.134304 3.439287 10 H 3.947334 3.458725 2.136407 1.089578 2.182202 11 H 3.458726 3.947348 3.395752 2.182203 1.089578 12 H 2.183445 3.482843 3.919610 3.439283 2.134305 13 H 2.173613 2.815083 4.252760 4.944094 4.613332 14 H 2.815128 2.173619 3.453258 4.613337 4.944130 15 H 3.449437 2.142203 2.709849 4.046842 4.857761 16 H 2.142210 3.449431 4.627734 4.857774 4.046866 17 S 2.787006 2.786998 3.922664 4.736237 4.736230 18 O 3.881023 3.881020 5.134102 6.058947 6.058939 19 O 3.253422 3.253236 3.956430 4.524840 4.524951 6 7 8 9 10 6 C 0.000000 7 C 2.460331 0.000000 8 C 3.761242 2.860365 0.000000 9 H 3.919611 4.631956 2.669444 0.000000 10 H 3.395748 5.303430 4.591703 2.494503 0.000000 11 H 2.136410 4.591711 5.303439 4.307760 2.462147 12 H 1.090125 2.669450 4.631967 5.009543 4.307759 13 H 3.453265 1.085713 2.721550 4.962186 6.027937 14 H 4.252806 2.721581 1.085712 3.703472 5.565533 15 H 4.627730 3.924293 1.083725 2.471619 4.773184 16 H 2.709869 1.083723 3.924289 5.569847 5.918503 17 S 3.922651 2.426135 2.426107 4.419046 5.703213 18 O 5.134084 3.139854 3.139848 5.518381 7.039190 19 O 3.956689 3.257663 3.257277 4.450589 5.358310 11 12 13 14 15 11 H 0.000000 12 H 2.494510 0.000000 13 H 5.565538 3.703494 0.000000 14 H 6.027975 4.962238 2.177397 0.000000 15 H 5.918484 5.569842 3.749256 1.796672 0.000000 16 H 4.773216 2.471639 1.796672 3.749274 4.973352 17 S 5.703195 4.419016 2.477683 2.477669 3.029619 18 O 7.039171 5.518342 2.716136 2.716131 3.621114 19 O 5.358458 4.450988 3.665976 3.665720 3.661360 16 17 18 19 16 H 0.000000 17 S 3.029642 0.000000 18 O 3.621097 1.422542 0.000000 19 O 3.661949 1.419957 2.580524 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9745700 0.6971947 0.6516677 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1086013751 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_2.chk" B after Tr= -0.000256 0.000002 -0.000269 Rot= 1.000000 -0.000001 -0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.318252670752E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-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=4.93D-06 Max=5.13D-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=5.17D-08 Max=6.21D-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 0.000054941 0.000358815 -0.000336588 2 6 0.000052166 -0.000357514 -0.000335451 3 6 -0.000141974 -0.000160744 0.000196292 4 6 -0.000024340 -0.000084290 0.000164707 5 6 -0.000023590 0.000083678 0.000163599 6 6 -0.000140870 0.000159617 0.000195314 7 6 -0.002754629 0.002283134 -0.003673344 8 6 -0.002752556 -0.002281319 -0.003675987 9 1 -0.000020879 -0.000013938 0.000035821 10 1 -0.000002448 0.000010756 0.000024865 11 1 -0.000002370 -0.000010696 0.000024667 12 1 -0.000020836 0.000013853 0.000035705 13 1 -0.000011278 0.000082071 0.000245078 14 1 -0.000011713 -0.000081768 0.000245176 15 1 -0.000407521 -0.000216296 -0.000587646 16 1 -0.000407936 0.000217082 -0.000587112 17 16 0.006243838 -0.000006377 0.006822146 18 8 0.000711565 0.000001184 -0.000607994 19 8 -0.000339569 0.000002752 0.001650753 ------------------------------------------------------------------- Cartesian Forces: Max 0.006822146 RMS 0.001588403 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 = 0.000003103 at pt 14 Maximum DWI gradient std dev = 0.030276705 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 0.48849 # 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 -0.695234 0.736799 -0.670192 2 6 0 -0.695194 -0.736581 -0.670384 3 6 0 -1.848348 -1.415239 -0.075797 4 6 0 -2.895767 -0.726669 0.427489 5 6 0 -2.895791 0.726500 0.427710 6 6 0 -1.848399 1.415250 -0.075389 7 6 0 0.406590 1.438269 -1.049558 8 6 0 0.406674 -1.437907 -1.049897 9 1 0 -1.830053 -2.505291 -0.075298 10 1 0 -3.764029 -1.230920 0.850625 11 1 0 -3.764060 1.230596 0.851011 12 1 0 -1.830137 2.505302 -0.074573 13 1 0 1.151587 1.089254 -1.757438 14 1 0 1.151658 -1.088703 -1.757696 15 1 0 0.509955 -2.497151 -0.846233 16 1 0 0.509834 2.497468 -0.845644 17 16 0 1.792595 0.000023 0.377900 18 8 0 3.088220 0.000154 -0.205807 19 8 0 1.375665 -0.000551 1.733406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473380 0.000000 3 C 2.512816 1.464198 0.000000 4 C 2.861641 2.459258 1.350746 0.000000 5 C 2.459257 2.861650 2.436740 1.453168 0.000000 6 C 1.464199 2.512823 2.830489 2.436736 1.350745 7 C 1.360145 2.467321 3.765032 4.215944 3.687092 8 C 2.467331 1.360147 2.456524 3.687092 4.215952 9 H 3.486095 2.184117 1.090205 2.133551 3.439954 10 H 3.949975 3.460576 2.135899 1.089583 2.182702 11 H 3.460577 3.949984 3.395493 2.182702 1.089582 12 H 2.184118 3.486100 3.920583 3.439951 2.133551 13 H 2.171883 2.815308 4.254411 4.944953 4.613862 14 H 2.815338 2.171888 3.454772 4.613866 4.944977 15 H 3.455706 2.140774 2.706603 4.044245 4.859419 16 H 2.140777 3.455703 4.632814 4.859429 4.044260 17 S 2.798326 2.798317 3.932591 4.744605 4.744598 18 O 3.882373 3.882374 5.137114 6.061142 6.061130 19 O 3.257237 3.257054 3.958385 4.525240 4.525348 6 7 8 9 10 6 C 0.000000 7 C 2.456524 0.000000 8 C 3.765040 2.876176 0.000000 9 H 3.920584 4.637178 2.663099 0.000000 10 H 3.395490 5.303708 4.587983 2.494317 0.000000 11 H 2.135900 4.587985 5.303714 4.307585 2.461516 12 H 1.090205 2.663100 4.637184 5.010592 4.307584 13 H 3.454776 1.085323 2.728012 4.963922 6.028969 14 H 4.254443 2.728035 1.085322 3.705102 5.566645 15 H 4.632809 3.942025 1.083579 2.463746 4.769655 16 H 2.706613 1.083578 3.942022 5.576388 5.919806 17 S 3.932579 2.455036 2.455000 4.427816 5.710933 18 O 5.137092 3.157726 3.157720 5.521204 7.041655 19 O 3.958639 3.279359 3.278980 4.452163 5.358130 11 12 13 14 15 11 H 0.000000 12 H 2.494321 0.000000 13 H 5.566648 3.705118 0.000000 14 H 6.028996 4.963958 2.177957 0.000000 15 H 5.919792 5.576381 3.755568 1.796183 0.000000 16 H 4.769673 2.463753 1.796185 3.755582 4.994619 17 S 5.710916 4.427792 2.481327 2.481309 3.062604 18 O 7.041633 5.521162 2.710027 2.710026 3.646111 19 O 5.358276 4.452556 3.663861 3.663611 3.692831 16 17 18 19 16 H 0.000000 17 S 3.062641 0.000000 18 O 3.646100 1.421041 0.000000 19 O 3.693408 1.418177 2.587159 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9593465 0.6950868 0.6501965 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7966924091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.238218566443E-02 A.U. after 15 cycles NFock= 14 Conv=0.72D-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 0.000081584 0.000411672 -0.000428698 2 6 0.000080979 -0.000411674 -0.000428730 3 6 -0.000208413 -0.000147682 0.000221817 4 6 -0.000027782 -0.000104045 0.000217073 5 6 -0.000027518 0.000103629 0.000216341 6 6 -0.000208100 0.000147151 0.000221113 7 6 -0.003401425 0.002601910 -0.004498598 8 6 -0.003401381 -0.002599281 -0.004500375 9 1 -0.000022961 -0.000012986 0.000043125 10 1 -0.000000792 0.000010518 0.000036517 11 1 -0.000000776 -0.000010509 0.000036382 12 1 -0.000022968 0.000012940 0.000043040 13 1 -0.000007592 0.000089836 0.000218047 14 1 -0.000007701 -0.000089498 0.000217895 15 1 -0.000514400 -0.000252784 -0.000739528 16 1 -0.000514598 0.000253090 -0.000739211 17 16 0.007666635 -0.000004966 0.008434276 18 8 0.000875581 0.000000823 -0.000697714 19 8 -0.000338372 0.000001856 0.002127229 ------------------------------------------------------------------- Cartesian Forces: Max 0.008434276 RMS 0.001946199 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 = 0.000002226 at pt 67 Maximum DWI gradient std dev = 0.016393915 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.73275 # 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 -0.694600 0.738302 -0.671647 2 6 0 -0.694562 -0.738084 -0.671839 3 6 0 -1.849212 -1.415576 -0.075047 4 6 0 -2.895745 -0.727158 0.428122 5 6 0 -2.895767 0.726988 0.428340 6 6 0 -1.849263 1.415586 -0.074641 7 6 0 0.395748 1.445670 -1.062972 8 6 0 0.395833 -1.445301 -1.063316 9 1 0 -1.830792 -2.505689 -0.073824 10 1 0 -3.764061 -1.230650 0.852040 11 1 0 -3.764092 1.230327 0.852422 12 1 0 -1.830877 2.505699 -0.073101 13 1 0 1.154238 1.090266 -1.752494 14 1 0 1.154306 -1.089705 -1.752757 15 1 0 0.491760 -2.507412 -0.872085 16 1 0 0.491634 2.507738 -0.871486 17 16 0 1.801236 0.000018 0.387453 18 8 0 3.090238 0.000155 -0.207324 19 8 0 1.375011 -0.000548 1.738340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476386 0.000000 3 C 2.515602 1.465734 0.000000 4 C 2.863931 2.460740 1.349936 0.000000 5 C 2.460739 2.863937 2.437059 1.454146 0.000000 6 C 1.465734 2.515606 2.831162 2.437056 1.349936 7 C 1.357337 2.471951 3.768630 4.216452 3.684371 8 C 2.471957 1.357339 2.453118 3.684372 4.216457 9 H 3.488811 2.184736 1.090269 2.132896 3.440428 10 H 3.952212 3.462175 2.135493 1.089580 2.183072 11 H 3.462175 3.952218 3.395256 2.183072 1.089579 12 H 2.184736 3.488814 3.921318 3.440426 2.132896 13 H 2.170326 2.815802 4.256030 4.945753 4.614169 14 H 2.815824 2.170330 3.455724 4.614172 4.945771 15 H 3.461544 2.139621 2.703244 4.041662 4.860843 16 H 2.139624 3.461543 4.637486 4.860850 4.041671 17 S 2.809974 2.809964 3.942535 4.753111 4.753104 18 O 3.884001 3.884003 5.140036 6.063396 6.063384 19 O 3.261476 3.261296 3.960592 4.525924 4.526030 6 7 8 9 10 6 C 0.000000 7 C 2.453116 0.000000 8 C 3.768635 2.890971 0.000000 9 H 3.921318 4.642104 2.657325 0.000000 10 H 3.395254 5.304146 4.584689 2.494088 0.000000 11 H 2.135494 4.584689 5.304150 4.307365 2.460977 12 H 1.090269 2.657323 4.642107 5.011388 4.307365 13 H 3.455727 1.084924 2.734821 4.965806 6.029918 14 H 4.256053 2.734838 1.084923 3.706027 5.567330 15 H 4.637480 3.958853 1.083444 2.455906 4.765998 16 H 2.703250 1.083444 3.958850 5.582507 5.920898 17 S 3.942525 2.483755 2.483714 4.436549 5.718646 18 O 5.140012 3.175205 3.175199 5.523913 7.044044 19 O 3.960843 3.301189 3.300815 4.453857 5.358053 11 12 13 14 15 11 H 0.000000 12 H 2.494091 0.000000 13 H 5.567331 3.706039 0.000000 14 H 6.029937 4.965832 2.179971 0.000000 15 H 5.920886 5.582499 3.762617 1.795674 0.000000 16 H 4.766009 2.455907 1.795674 3.762628 5.015150 17 S 5.718630 4.436529 2.487292 2.487270 3.096509 18 O 7.044021 5.523870 2.706287 2.706287 3.671769 19 O 5.358197 4.454246 3.663952 3.663705 3.725429 16 17 18 19 16 H 0.000000 17 S 3.096554 0.000000 18 O 3.671761 1.419608 0.000000 19 O 3.725996 1.416533 2.593765 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9443350 0.6928921 0.6487419 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4820148531 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_2.chk" B after Tr= -0.000342 0.000000 -0.000387 Rot= 1.000000 0.000000 -0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.146425203775E-02 A.U. after 14 cycles NFock= 13 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=1.45D-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=7.14D-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=6.33D-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=7.57D-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 0.000049123 0.000397039 -0.000486775 2 6 0.000048750 -0.000396849 -0.000486932 3 6 -0.000241319 -0.000114219 0.000212156 4 6 -0.000039946 -0.000096682 0.000264477 5 6 -0.000039910 0.000096340 0.000263920 6 6 -0.000241302 0.000113909 0.000211616 7 6 -0.003696425 0.002622117 -0.004947540 8 6 -0.003696372 -0.002619952 -0.004949291 9 1 -0.000022625 -0.000010082 0.000046277 10 1 0.000001745 0.000009261 0.000046693 11 1 0.000001735 -0.000009274 0.000046586 12 1 -0.000022656 0.000010052 0.000046204 13 1 -0.000020901 0.000096699 0.000166608 14 1 -0.000020979 -0.000096478 0.000166492 15 1 -0.000577050 -0.000254997 -0.000832315 16 1 -0.000577183 0.000255280 -0.000832047 17 16 0.008398505 -0.000003933 0.009315398 18 8 0.000955762 0.000000551 -0.000692117 19 8 -0.000258952 0.000001218 0.002440592 ------------------------------------------------------------------- Cartesian Forces: Max 0.009315398 RMS 0.002128428 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001577 at pt 45 Maximum DWI gradient std dev = 0.011101080 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 = 0.97703 # 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 -0.694271 0.739539 -0.673120 2 6 0 -0.694233 -0.739320 -0.673313 3 6 0 -1.850043 -1.415805 -0.074414 4 6 0 -2.895785 -0.727539 0.428856 5 6 0 -2.895808 0.727369 0.429073 6 6 0 -1.850094 1.415814 -0.074009 7 6 0 0.385156 1.452486 -1.076594 8 6 0 0.385241 -1.452111 -1.076943 9 1 0 -1.831473 -2.505966 -0.072360 10 1 0 -3.763994 -1.230429 0.853684 11 1 0 -3.764026 1.230105 0.854063 12 1 0 -1.831559 2.505975 -0.071640 13 1 0 1.155627 1.091717 -1.749222 14 1 0 1.155693 -1.091148 -1.749488 15 1 0 0.473056 -2.517091 -0.898942 16 1 0 0.472926 2.517425 -0.898334 17 16 0 1.809916 0.000014 0.397137 18 8 0 3.092253 0.000156 -0.208681 19 8 0 1.374611 -0.000546 1.743527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478859 0.000000 3 C 2.517889 1.467040 0.000000 4 C 2.865891 2.462061 1.349284 0.000000 5 C 2.462060 2.865896 2.437277 1.454908 0.000000 6 C 1.467040 2.517892 2.831619 2.437275 1.349284 7 C 1.355082 2.476233 3.771945 4.217044 3.682058 8 C 2.476237 1.355084 2.450076 3.682060 4.217048 9 H 3.491052 2.185291 1.090322 2.132318 3.440741 10 H 3.954125 3.463573 2.135167 1.089571 2.183349 11 H 3.463573 3.954130 3.395032 2.183350 1.089570 12 H 2.185292 3.491055 3.921825 3.440740 2.132318 13 H 2.168905 2.816426 4.257546 4.946479 4.614308 14 H 2.816443 2.168908 3.456258 4.614311 4.946493 15 H 3.466884 2.138677 2.699900 4.039137 4.862035 16 H 2.138679 3.466884 4.641694 4.862041 4.039143 17 S 2.821932 2.821921 3.952493 4.761718 4.761712 18 O 3.885892 3.885896 5.142884 6.065690 6.065677 19 O 3.266218 3.266040 3.963112 4.526938 4.527044 6 7 8 9 10 6 C 0.000000 7 C 2.450074 0.000000 8 C 3.771948 2.904597 0.000000 9 H 3.921825 4.646641 2.652097 0.000000 10 H 3.395031 5.304663 4.581769 2.493830 0.000000 11 H 2.135168 4.581768 5.304666 4.307117 2.460534 12 H 1.090321 2.652093 4.646643 5.011942 4.307116 13 H 3.456260 1.084532 2.741627 4.967691 6.030767 14 H 4.257563 2.741640 1.084531 3.706431 5.567694 15 H 4.641689 3.974522 1.083317 2.448308 4.762330 16 H 2.699903 1.083317 3.974520 5.588108 5.921779 17 S 3.952485 2.512269 2.512226 4.445231 5.726334 18 O 5.142861 3.192321 3.192315 5.526510 7.046353 19 O 3.963362 3.323161 3.322792 4.455733 5.358143 11 12 13 14 15 11 H 0.000000 12 H 2.493832 0.000000 13 H 5.567695 3.706439 0.000000 14 H 6.030782 4.967711 2.182865 0.000000 15 H 5.921770 5.588101 3.769930 1.795197 0.000000 16 H 4.762337 2.448307 1.795198 3.769938 5.034516 17 S 5.726319 4.445215 2.495349 2.495324 3.130947 18 O 7.046330 5.526467 2.704680 2.704680 3.697727 19 O 5.358287 4.456121 3.666100 3.665855 3.758782 16 17 18 19 16 H 0.000000 17 S 3.130998 0.000000 18 O 3.697721 1.418240 0.000000 19 O 3.759341 1.415011 2.600271 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9295710 0.6906134 0.6473100 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1663391356 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.495312217311E-03 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=2.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.97D-04 Max=3.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.65D-05 Max=7.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.70D-06 Max=6.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=2.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.26D-08 Max=6.98D-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 -0.000016609 0.000350153 -0.000532684 2 6 -0.000016838 -0.000349886 -0.000532898 3 6 -0.000254980 -0.000074895 0.000186400 4 6 -0.000053154 -0.000079004 0.000306468 5 6 -0.000053232 0.000078700 0.000306010 6 6 -0.000255112 0.000074707 0.000185958 7 6 -0.003762004 0.002452649 -0.005135129 8 6 -0.003761989 -0.002450733 -0.005136755 9 1 -0.000021120 -0.000006584 0.000046331 10 1 0.000004521 0.000007566 0.000055114 11 1 0.000004497 -0.000007590 0.000055023 12 1 -0.000021161 0.000006563 0.000046266 13 1 -0.000042327 0.000097630 0.000107488 14 1 -0.000042376 -0.000097467 0.000107394 15 1 -0.000601854 -0.000234517 -0.000875805 16 1 -0.000601943 0.000234779 -0.000875574 17 16 0.008639231 -0.000003155 0.009673218 18 8 0.000979126 0.000000333 -0.000618083 19 8 -0.000122677 0.000000751 0.002631257 ------------------------------------------------------------------- Cartesian Forces: Max 0.009673218 RMS 0.002189386 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001112 at pt 45 Maximum DWI gradient std dev = 0.008589106 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 = 1.22131 # 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 -0.694240 0.740552 -0.674677 2 6 0 -0.694203 -0.740332 -0.674870 3 6 0 -1.850857 -1.415937 -0.073882 4 6 0 -2.895875 -0.727836 0.429701 5 6 0 -2.895898 0.727665 0.429917 6 6 0 -1.850908 1.415945 -0.073479 7 6 0 0.374768 1.458655 -1.090433 8 6 0 0.374853 -1.458275 -1.090787 9 1 0 -1.832104 -2.506136 -0.070927 10 1 0 -3.763831 -1.230255 0.855565 11 1 0 -3.763864 1.229930 0.855942 12 1 0 -1.832192 2.506144 -0.070209 13 1 0 1.155856 1.093337 -1.747571 14 1 0 1.155921 -1.092763 -1.747839 15 1 0 0.454120 -2.526006 -0.926528 16 1 0 0.453987 2.526349 -0.925913 17 16 0 1.818612 0.000011 0.406940 18 8 0 3.094264 0.000156 -0.209833 19 8 0 1.374532 -0.000545 1.748975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480883 0.000000 3 C 2.519754 1.468154 0.000000 4 C 2.867579 2.463249 1.348756 0.000000 5 C 2.463248 2.867583 2.437407 1.455501 0.000000 6 C 1.468154 2.519756 2.831882 2.437406 1.348756 7 C 1.353257 2.480108 3.774925 4.217661 3.680091 8 C 2.480110 1.353259 2.447380 3.680093 4.217664 9 H 3.492883 2.185780 1.090365 2.131804 3.440926 10 H 3.955769 3.464806 2.134906 1.089556 2.183560 11 H 3.464805 3.955773 3.394817 2.183560 1.089556 12 H 2.185780 3.492884 3.922127 3.440924 2.131803 13 H 2.167582 2.817045 4.258874 4.947091 4.614313 14 H 2.817058 2.167585 3.456484 4.614315 4.947102 15 H 3.471680 2.137898 2.696697 4.036736 4.863018 16 H 2.137900 3.471680 4.645414 4.863022 4.036740 17 S 2.834206 2.834195 3.962462 4.770396 4.770390 18 O 3.888063 3.888067 5.145680 6.068010 6.067998 19 O 3.271564 3.271387 3.966015 4.528335 4.528441 6 7 8 9 10 6 C 0.000000 7 C 2.447378 0.000000 8 C 3.774927 2.916930 0.000000 9 H 3.922127 4.650725 2.647411 0.000000 10 H 3.394816 5.305201 4.579190 2.493557 0.000000 11 H 2.134906 4.579189 5.305203 4.306852 2.460185 12 H 1.090364 2.647407 4.650726 5.012280 4.306851 13 H 3.456485 1.084152 2.748100 4.969431 6.031477 14 H 4.258887 2.748111 1.084151 3.706474 5.567816 15 H 4.645410 3.988820 1.083196 2.441161 4.758775 16 H 2.696698 1.083196 3.988819 5.593131 5.922477 17 S 3.962455 2.540562 2.540517 4.453859 5.733977 18 O 5.145657 3.209102 3.209097 5.529006 7.048579 19 O 3.966263 3.345299 3.344934 4.457863 5.358465 11 12 13 14 15 11 H 0.000000 12 H 2.493558 0.000000 13 H 5.567816 3.706481 0.000000 14 H 6.031489 4.969446 2.186100 0.000000 15 H 5.922469 5.593125 3.777061 1.794788 0.000000 16 H 4.758779 2.441158 1.794788 3.777068 5.052355 17 S 5.733964 4.453846 2.505299 2.505272 3.165556 18 O 7.048556 5.528964 2.705015 2.705016 3.723643 19 O 5.358609 4.458250 3.670181 3.669937 3.792549 16 17 18 19 16 H 0.000000 17 S 3.165609 0.000000 18 O 3.723638 1.416932 0.000000 19 O 3.793101 1.413600 2.606608 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9150710 0.6882503 0.6459046 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8507794643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.479171329232E-03 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.10D-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 -0.000099138 0.000293566 -0.000579019 2 6 -0.000099275 -0.000293253 -0.000579250 3 6 -0.000258871 -0.000038708 0.000155067 4 6 -0.000062869 -0.000059974 0.000343056 5 6 -0.000063007 0.000059695 0.000342663 6 6 -0.000259072 0.000038592 0.000154690 7 6 -0.003681690 0.002170143 -0.005139242 8 6 -0.003681699 -0.002168402 -0.005140705 9 1 -0.000019151 -0.000003322 0.000044311 10 1 0.000007285 0.000005816 0.000061974 11 1 0.000007254 -0.000005846 0.000061895 12 1 -0.000019197 0.000003305 0.000044251 13 1 -0.000065065 0.000090677 0.000048773 14 1 -0.000065098 -0.000090550 0.000048699 15 1 -0.000596272 -0.000200339 -0.000879789 16 1 -0.000596331 0.000200588 -0.000879589 17 16 0.008534568 -0.000002526 0.009659548 18 8 0.000965620 0.000000141 -0.000497740 19 8 0.000052005 0.000000397 0.002730407 ------------------------------------------------------------------- Cartesian Forces: Max 0.009659548 RMS 0.002167637 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= -0.0001848258 Current lowest Hessian eigenvalue = 0.0000547029 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 = 0.007309590 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 = 1.46559 # 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 -0.694520 0.741376 -0.676387 2 6 0 -0.694483 -0.741156 -0.676581 3 6 0 -1.851672 -1.415988 -0.073439 4 6 0 -2.896001 -0.728068 0.430669 5 6 0 -2.896025 0.727896 0.430884 6 6 0 -1.851724 1.415996 -0.073037 7 6 0 0.364555 1.464124 -1.104497 8 6 0 0.364640 -1.463739 -1.104855 9 1 0 -1.832694 -2.506215 -0.069536 10 1 0 -3.763569 -1.230124 0.857703 11 1 0 -3.763603 1.229798 0.858077 12 1 0 -1.832784 2.506223 -0.068820 13 1 0 1.155006 1.094875 -1.747495 14 1 0 1.155070 -1.094297 -1.747765 15 1 0 0.435226 -2.534015 -0.954577 16 1 0 0.435091 2.534365 -0.953955 17 16 0 1.827301 0.000009 0.416851 18 8 0 3.096276 0.000156 -0.210734 19 8 0 1.374839 -0.000544 1.754701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482532 0.000000 3 C 2.521263 1.469103 0.000000 4 C 2.869035 2.464317 1.348326 0.000000 5 C 2.464316 2.869038 2.437468 1.455963 0.000000 6 C 1.469103 2.521265 2.831984 2.437467 1.348326 7 C 1.351770 2.483532 3.777536 4.218254 3.678425 8 C 2.483534 1.351771 2.445022 3.678427 4.218257 9 H 3.494361 2.186198 1.090399 2.131346 3.441012 10 H 3.957184 3.465892 2.134695 1.089538 2.183723 11 H 3.465892 3.957188 3.394611 2.183723 1.089537 12 H 2.186199 3.494362 3.922259 3.441011 2.131345 13 H 2.166328 2.817530 4.259930 4.947543 4.614202 14 H 2.817540 2.166331 3.456494 4.614204 4.947552 15 H 3.475903 2.137257 2.693750 4.034529 4.863825 16 H 2.137258 3.475904 4.648643 4.863829 4.034532 17 S 2.846819 2.846807 3.972439 4.779108 4.779103 18 O 3.890549 3.890554 5.148446 6.070345 6.070333 19 O 3.277633 3.277458 3.969376 4.530168 4.530275 6 7 8 9 10 6 C 0.000000 7 C 2.445019 0.000000 8 C 3.777538 2.927863 0.000000 9 H 3.922259 4.654314 2.643278 0.000000 10 H 3.394610 5.305715 4.576933 2.493283 0.000000 11 H 2.134696 4.576931 5.305717 4.306584 2.459921 12 H 1.090399 2.643274 4.654314 5.012438 4.306583 13 H 3.456494 1.083791 2.753938 4.970890 6.032003 14 H 4.259941 2.753947 1.083790 3.706305 5.567758 15 H 4.648638 4.001572 1.083077 2.434652 4.755457 16 H 2.693750 1.083076 4.001571 5.597543 5.923025 17 S 3.972434 2.568610 2.568565 4.462432 5.741551 18 O 5.148423 3.225572 3.225567 5.531418 7.050718 19 O 3.969624 3.367631 3.367269 4.460325 5.359077 11 12 13 14 15 11 H 0.000000 12 H 2.493284 0.000000 13 H 5.567758 3.706310 0.000000 14 H 6.032013 4.970903 2.189173 0.000000 15 H 5.923020 5.597538 3.783602 1.794467 0.000000 16 H 4.755459 2.434649 1.794467 3.783608 5.068380 17 S 5.741539 4.462421 2.516964 2.516936 3.199995 18 O 7.050696 5.531378 2.707134 2.707134 3.749202 19 O 5.359222 4.460712 3.676091 3.675849 3.826426 16 17 18 19 16 H 0.000000 17 S 3.200050 0.000000 18 O 3.749199 1.415684 0.000000 19 O 3.826971 1.412290 2.612715 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9008394 0.6858016 0.6445274 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5359942563 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.142865780725E-02 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=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=2.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.25D-05 Max=7.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.64D-05 Max=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=6.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 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 -0.000189912 0.000238396 -0.000630890 2 6 -0.000189994 -0.000238049 -0.000631115 3 6 -0.000258303 -0.000010523 0.000122698 4 6 -0.000067016 -0.000043271 0.000374819 5 6 -0.000067181 0.000043005 0.000374471 6 6 -0.000258540 0.000010455 0.000122369 7 6 -0.003509105 0.001829407 -0.005014835 8 6 -0.003509133 -0.001827806 -0.005016124 9 1 -0.000017123 -0.000000732 0.000040999 10 1 0.000009989 0.000004256 0.000067635 11 1 0.000009953 -0.000004290 0.000067564 12 1 -0.000017171 0.000000718 0.000040944 13 1 -0.000085794 0.000076625 -0.000005209 14 1 -0.000085812 -0.000076513 -0.000005269 15 1 -0.000567757 -0.000159749 -0.000853636 16 1 -0.000567795 0.000159981 -0.000853467 17 16 0.008191493 -0.000002014 0.009385482 18 8 0.000929879 -0.000000023 -0.000348989 19 8 0.000249323 0.000000129 0.002762554 ------------------------------------------------------------------- Cartesian Forces: Max 0.009385482 RMS 0.002090604 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 = 0.006533554 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 = 1.70987 # 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 -0.695136 0.742044 -0.678323 2 6 0 -0.695099 -0.741822 -0.678518 3 6 0 -1.852504 -1.415978 -0.073078 4 6 0 -2.896147 -0.728249 0.431778 5 6 0 -2.896171 0.728076 0.431992 6 6 0 -1.852557 1.415986 -0.072677 7 6 0 0.354499 1.468847 -1.118787 8 6 0 0.354584 -1.468458 -1.119148 9 1 0 -1.833254 -2.506224 -0.068198 10 1 0 -3.763197 -1.230028 0.860131 11 1 0 -3.763233 1.229701 0.860502 12 1 0 -1.833345 2.506231 -0.067484 13 1 0 1.153136 1.096108 -1.748960 14 1 0 1.153200 -1.095526 -1.749232 15 1 0 0.416639 -2.541007 -0.982828 16 1 0 0.416504 2.541364 -0.982201 17 16 0 1.835955 0.000007 0.426855 18 8 0 3.098295 0.000156 -0.211338 19 8 0 1.375606 -0.000544 1.760726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483866 0.000000 3 C 2.522475 1.469907 0.000000 4 C 2.870284 2.465269 1.347977 0.000000 5 C 2.465268 2.870287 2.437479 1.456325 0.000000 6 C 1.469907 2.522476 2.831964 2.437478 1.347977 7 C 1.350550 2.486474 3.779759 4.218789 3.677025 8 C 2.486475 1.350551 2.443000 3.677027 4.218791 9 H 3.495541 2.186550 1.090427 2.130942 3.441029 10 H 3.958397 3.466845 2.134527 1.089516 2.183852 11 H 3.466844 3.958400 3.394418 2.183852 1.089516 12 H 2.186550 3.495542 3.922260 3.441028 2.130941 13 H 2.165118 2.817766 4.260637 4.947786 4.613988 14 H 2.817775 2.165120 3.456361 4.613990 4.947794 15 H 3.479539 2.136734 2.691161 4.032586 4.864497 16 H 2.136735 3.479539 4.651392 4.864500 4.032588 17 S 2.859801 2.859789 3.982420 4.787814 4.787810 18 O 3.893404 3.893409 5.151210 6.072685 6.072674 19 O 3.284565 3.284390 3.973283 4.532496 4.532603 6 7 8 9 10 6 C 0.000000 7 C 2.442997 0.000000 8 C 3.779760 2.937305 0.000000 9 H 3.922260 4.657380 2.639713 0.000000 10 H 3.394417 5.306173 4.574988 2.493021 0.000000 11 H 2.134527 4.574985 5.306175 4.306326 2.459730 12 H 1.090427 2.639710 4.657380 5.012455 4.306325 13 H 3.456362 1.083454 2.758868 4.971949 6.032296 14 H 4.260646 2.758876 1.083454 3.706056 5.567569 15 H 4.651389 4.012639 1.082956 2.428946 4.752494 16 H 2.691161 1.082956 4.012638 5.601335 5.923469 17 S 3.982417 2.596384 2.596339 4.470947 5.749019 18 O 5.151188 3.241749 3.241744 5.533770 7.052764 19 O 3.973531 3.390186 3.389827 4.463202 5.360037 11 12 13 14 15 11 H 0.000000 12 H 2.493021 0.000000 13 H 5.567569 3.706060 0.000000 14 H 6.032305 4.971960 2.191635 0.000000 15 H 5.923465 5.601330 3.789194 1.794243 0.000000 16 H 4.752495 2.428943 1.794244 3.789199 5.082371 17 S 5.749008 4.470939 2.530188 2.530159 3.233947 18 O 7.052743 5.533731 2.710911 2.710910 3.774120 19 O 5.360183 4.463590 3.683752 3.683511 3.860136 16 17 18 19 16 H 0.000000 17 S 3.234003 0.000000 18 O 3.774118 1.414495 0.000000 19 O 3.860675 1.411075 2.618530 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8868729 0.6832655 0.6431790 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2223101486 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.233335779211E-02 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-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=8.19D-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= 37 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 -0.000283412 0.000189488 -0.000688897 2 6 -0.000283454 -0.000189125 -0.000689103 3 6 -0.000256299 0.000007897 0.000090562 4 6 -0.000064871 -0.000030071 0.000402461 5 6 -0.000065049 0.000029817 0.000402148 6 6 -0.000256551 -0.000007933 0.000090268 7 6 -0.003280177 0.001469853 -0.004801258 8 6 -0.003280209 -0.001468365 -0.004802365 9 1 -0.000015300 0.000001034 0.000036907 10 1 0.000012710 0.000003018 0.000072497 11 1 0.000012674 -0.000003054 0.000072433 12 1 -0.000015347 -0.000001044 0.000036857 13 1 -0.000102868 0.000057398 -0.000052218 14 1 -0.000102880 -0.000057300 -0.000052264 15 1 -0.000523313 -0.000118278 -0.000805830 16 1 -0.000523336 0.000118495 -0.000805687 17 16 0.007689254 -0.000001577 0.008933080 18 8 0.000882351 -0.000000173 -0.000186076 19 8 0.000456075 -0.000000079 0.002746485 ------------------------------------------------------------------- Cartesian Forces: Max 0.008933080 RMS 0.001978059 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 = 0.006031727 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.95414 # 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 -0.696124 0.742580 -0.680561 2 6 0 -0.696087 -0.742357 -0.680756 3 6 0 -1.853370 -1.415928 -0.072802 4 6 0 -2.896295 -0.728391 0.433045 5 6 0 -2.896319 0.728218 0.433259 6 6 0 -1.853424 1.415936 -0.072401 7 6 0 0.344596 1.472790 -1.133292 8 6 0 0.344680 -1.472397 -1.133656 9 1 0 -1.833796 -2.506185 -0.066926 10 1 0 -3.762697 -1.229961 0.862893 11 1 0 -3.762734 1.229633 0.863263 12 1 0 -1.833889 2.506192 -0.066214 13 1 0 1.150297 1.096840 -1.751930 14 1 0 1.150361 -1.096255 -1.752203 15 1 0 0.398610 -2.546910 -1.011030 16 1 0 0.398474 2.547275 -1.010397 17 16 0 1.844540 0.000005 0.436932 18 8 0 3.100333 0.000156 -0.211599 19 8 0 1.376906 -0.000544 1.767073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484936 0.000000 3 C 2.523440 1.470583 0.000000 4 C 2.871346 2.466103 1.347694 0.000000 5 C 2.466102 2.871348 2.437458 1.456609 0.000000 6 C 1.470582 2.523441 2.831865 2.437457 1.347694 7 C 1.349544 2.488912 3.781586 4.219240 3.675867 8 C 2.488914 1.349545 2.441317 3.675869 4.219242 9 H 3.496472 2.186838 1.090448 2.130593 3.441003 10 H 3.959425 3.467667 2.134394 1.089493 2.183956 11 H 3.467667 3.959427 3.394242 2.183956 1.089493 12 H 2.186838 3.496473 3.922174 3.441002 2.130592 13 H 2.163932 2.817657 4.260927 4.947776 4.613679 14 H 2.817665 2.163934 3.456151 4.613681 4.947784 15 H 3.482584 2.136318 2.689016 4.030975 4.865078 16 H 2.136319 3.482585 4.653693 4.865081 4.030976 17 S 2.873183 2.873171 3.992398 4.796466 4.796462 18 O 3.896691 3.896695 5.154002 6.075021 6.075010 19 O 3.292506 3.292332 3.977831 4.535376 4.535483 6 7 8 9 10 6 C 0.000000 7 C 2.441314 0.000000 8 C 3.781587 2.945188 0.000000 9 H 3.922174 4.659911 2.636738 0.000000 10 H 3.394242 5.306551 4.573350 2.492784 0.000000 11 H 2.134394 4.573348 5.306553 4.306087 2.459594 12 H 1.090448 2.636735 4.659911 5.012377 4.306087 13 H 3.456151 1.083146 2.762655 4.972508 6.032315 14 H 4.260935 2.762662 1.083146 3.705841 5.567293 15 H 4.653690 4.021922 1.082831 2.424175 4.749991 16 H 2.689016 1.082831 4.021921 5.604518 5.923856 17 S 3.992395 2.623839 2.623794 4.479399 5.756333 18 O 5.153981 3.257645 3.257640 5.536091 7.054708 19 O 3.978079 3.412989 3.412633 4.466587 5.361393 11 12 13 14 15 11 H 0.000000 12 H 2.492784 0.000000 13 H 5.567292 3.705844 0.000000 14 H 6.032323 4.972517 2.193095 0.000000 15 H 5.923853 5.604513 3.793532 1.794121 0.000000 16 H 4.749992 2.424172 1.794121 3.793536 5.094185 17 S 5.756324 4.479393 2.544825 2.544795 3.267122 18 O 7.054688 5.536054 2.716242 2.716241 3.798150 19 O 5.361540 4.466976 3.693100 3.692859 3.893443 16 17 18 19 16 H 0.000000 17 S 3.267178 0.000000 18 O 3.798149 1.413368 0.000000 19 O 3.893976 1.409949 2.623994 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8731635 0.6806411 0.6418594 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9098309056 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_2.chk" B after Tr= -0.000437 0.000000 -0.000586 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318139830449E-02 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-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=8.65D-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=5.41D-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 -0.000374946 0.000148441 -0.000750760 2 6 -0.000374960 -0.000148067 -0.000750941 3 6 -0.000254593 0.000016972 0.000058248 4 6 -0.000056478 -0.000020423 0.000426691 5 6 -0.000056659 0.000020178 0.000426408 6 6 -0.000254849 -0.000016983 0.000057984 7 6 -0.003020115 0.001119906 -0.004527746 8 6 -0.003020146 -0.001118520 -0.004528676 9 1 -0.000013853 0.000001996 0.000032250 10 1 0.000015544 0.000002140 0.000076859 11 1 0.000015508 -0.000002177 0.000076801 12 1 -0.000013899 -0.000002003 0.000032204 13 1 -0.000115652 0.000035453 -0.000091095 14 1 -0.000115660 -0.000035363 -0.000091129 15 1 -0.000469201 -0.000079836 -0.000743751 16 1 -0.000469216 0.000080038 -0.000743631 17 16 0.007087572 -0.000001197 0.008364255 18 8 0.000830249 -0.000000308 -0.000020256 19 8 0.000661354 -0.000000245 0.002696286 ------------------------------------------------------------------- Cartesian Forces: Max 0.008364255 RMS 0.001844524 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 = 0.005661594 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 = 2.19841 # 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 -0.697518 0.743005 -0.683175 2 6 0 -0.697482 -0.742781 -0.683371 3 6 0 -1.854290 -1.415861 -0.072621 4 6 0 -2.896424 -0.728505 0.434495 5 6 0 -2.896449 0.728330 0.434707 6 6 0 -1.854344 1.415869 -0.072221 7 6 0 0.334851 1.475935 -1.147986 8 6 0 0.334936 -1.475537 -1.148352 9 1 0 -1.834339 -2.506119 -0.065744 10 1 0 -3.762042 -1.229914 0.866047 11 1 0 -3.762080 1.229584 0.866415 12 1 0 -1.834433 2.506126 -0.065033 13 1 0 1.146541 1.096917 -1.756358 14 1 0 1.146604 -1.096328 -1.756632 15 1 0 0.381359 -2.551694 -1.038938 16 1 0 0.381222 2.552065 -1.038300 17 16 0 1.853017 0.000004 0.447054 18 8 0 3.102400 0.000155 -0.211470 19 8 0 1.378817 -0.000545 1.773767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485786 0.000000 3 C 2.524203 1.471141 0.000000 4 C 2.872231 2.466815 1.347468 0.000000 5 C 2.466814 2.872233 2.437424 1.456835 0.000000 6 C 1.471141 2.524204 2.831730 2.437423 1.347467 7 C 1.348711 2.490839 3.783019 4.219590 3.674933 8 C 2.490840 1.348712 2.439973 3.674935 4.219592 9 H 3.497198 2.187068 1.090462 2.130300 3.440958 10 H 3.960279 3.468361 2.134290 1.089470 2.184039 11 H 3.468361 3.960281 3.394088 2.184039 1.089470 12 H 2.187068 3.497198 3.922044 3.440957 2.130299 13 H 2.162760 2.817128 4.260752 4.947480 4.613284 14 H 2.817134 2.162762 3.455916 4.613286 4.947487 15 H 3.485052 2.135998 2.687379 4.029749 4.865615 16 H 2.135999 3.485052 4.655587 4.865617 4.029750 17 S 2.886988 2.886976 4.002356 4.805005 4.805001 18 O 3.900476 3.900480 5.156855 6.077344 6.077333 19 O 3.301606 3.301433 3.983120 4.538861 4.538970 6 7 8 9 10 6 C 0.000000 7 C 2.439970 0.000000 8 C 3.783019 2.951472 0.000000 9 H 3.922045 4.661908 2.634367 0.000000 10 H 3.394087 5.306834 4.572020 2.492584 0.000000 11 H 2.134290 4.572018 5.306836 4.305878 2.459499 12 H 1.090462 2.634364 4.661908 5.012245 4.305878 13 H 3.455916 1.082871 2.765121 4.972493 6.032026 14 H 4.260759 2.765127 1.082871 3.705757 5.566965 15 H 4.655584 4.029373 1.082700 2.420433 4.748035 16 H 2.687379 1.082700 4.029372 5.607121 5.924234 17 S 4.002355 2.650914 2.650870 4.487784 5.763431 18 O 5.156836 3.273273 3.273267 5.538415 7.056535 19 O 3.983370 3.436058 3.435705 4.470579 5.363184 11 12 13 14 15 11 H 0.000000 12 H 2.492584 0.000000 13 H 5.566964 3.705759 0.000000 14 H 6.032033 4.972501 2.193246 0.000000 15 H 5.924231 5.607117 3.796387 1.794094 0.000000 16 H 4.748036 2.420431 1.794095 3.796391 5.103759 17 S 5.763423 4.487780 2.560732 2.560702 3.299259 18 O 7.056516 5.538381 2.723041 2.723038 3.821086 19 O 5.363332 4.470969 3.704073 3.703833 3.926142 16 17 18 19 16 H 0.000000 17 S 3.299314 0.000000 18 O 3.821087 1.412308 0.000000 19 O 3.926670 1.408912 2.629050 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8597005 0.6779294 0.6405675 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5985174680 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.396677219965E-02 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.37D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.53D-05 Max=8.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.03D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.18D-07 Max=7.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 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 -0.000460053 0.000115171 -0.000812637 2 6 -0.000460043 -0.000114790 -0.000812793 3 6 -0.000254107 0.000018502 0.000024731 4 6 -0.000042374 -0.000013892 0.000448030 5 6 -0.000042552 0.000013655 0.000447776 6 6 -0.000254358 -0.000018496 0.000024491 7 6 -0.002747367 0.000799949 -0.004216596 8 6 -0.002747389 -0.000798657 -0.004217356 9 1 -0.000012924 0.000002303 0.000027044 10 1 0.000018574 0.000001601 0.000080895 11 1 0.000018540 -0.000001638 0.000080843 12 1 -0.000012967 -0.000002308 0.000027002 13 1 -0.000124028 0.000013226 -0.000121361 14 1 -0.000124033 -0.000013141 -0.000121384 15 1 -0.000410860 -0.000046898 -0.000673738 16 1 -0.000410870 0.000047084 -0.000673640 17 16 0.006432412 -0.000000859 0.007726689 18 8 0.000778092 -0.000000433 0.000139760 19 8 0.000856309 -0.000000380 0.002622244 ------------------------------------------------------------------- Cartesian Forces: Max 0.007726689 RMS 0.001700799 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 = 0.005332585 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 = 2.44266 # 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 -0.699353 0.743339 -0.686233 2 6 0 -0.699317 -0.743113 -0.686429 3 6 0 -1.855280 -1.415795 -0.072556 4 6 0 -2.896512 -0.728597 0.436150 5 6 0 -2.896537 0.728422 0.436362 6 6 0 -1.855336 1.415804 -0.072157 7 6 0 0.325277 1.478284 -1.162827 8 6 0 0.325361 -1.477882 -1.163196 9 1 0 -1.834907 -2.506047 -0.064691 10 1 0 -3.761198 -1.229878 0.869658 11 1 0 -3.761237 1.229547 0.870023 12 1 0 -1.835003 2.506053 -0.063982 13 1 0 1.141927 1.096239 -1.762171 14 1 0 1.141990 -1.095645 -1.762446 15 1 0 0.365068 -2.555370 -1.066321 16 1 0 0.364930 2.555749 -1.065679 17 16 0 1.861337 0.000003 0.457184 18 8 0 3.104512 0.000153 -0.210906 19 8 0 1.381413 -0.000546 1.780830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486452 0.000000 3 C 2.524802 1.471596 0.000000 4 C 2.872950 2.467400 1.347289 0.000000 5 C 2.467399 2.872952 2.437392 1.457019 0.000000 6 C 1.471595 2.524804 2.831599 2.437391 1.347288 7 C 1.348018 2.492258 3.784074 4.219831 3.674205 8 C 2.492259 1.348019 2.438964 3.674207 4.219833 9 H 3.497757 2.187249 1.090470 2.130064 3.440915 10 H 3.960969 3.468928 2.134210 1.089447 2.184107 11 H 3.468928 3.960971 3.393960 2.184107 1.089447 12 H 2.187249 3.497757 3.921910 3.440915 2.130064 13 H 2.161595 2.816134 4.260090 4.946880 4.612811 14 H 2.816140 2.161597 3.455699 4.612813 4.946886 15 H 3.486967 2.135768 2.686288 4.028948 4.866149 16 H 2.135769 3.486968 4.657123 4.866151 4.028948 17 S 2.901222 2.901210 4.012276 4.813359 4.813356 18 O 3.904824 3.904827 5.159805 6.079641 6.079632 19 O 3.312001 3.311828 3.989255 4.543001 4.543110 6 7 8 9 10 6 C 0.000000 7 C 2.438962 0.000000 8 C 3.784075 2.956165 0.000000 9 H 3.921910 4.663387 2.632602 0.000000 10 H 3.393959 5.307015 4.570992 2.492431 0.000000 11 H 2.134210 4.570989 5.307017 4.305705 2.459425 12 H 1.090470 2.632599 4.663387 5.012100 4.305705 13 H 3.455698 1.082631 2.766161 4.971864 6.031415 14 H 4.260096 2.766166 1.082630 3.705876 5.566618 15 H 4.657120 4.035004 1.082563 2.417764 4.746684 16 H 2.686288 1.082562 4.035003 5.609192 5.924646 17 S 4.012275 2.677541 2.677498 4.496094 5.770238 18 O 5.159787 3.288642 3.288635 5.540783 7.058227 19 O 3.989505 3.459403 3.459053 4.475287 5.365439 11 12 13 14 15 11 H 0.000000 12 H 2.492431 0.000000 13 H 5.566617 3.705878 0.000000 14 H 6.031422 4.971871 2.191884 0.000000 15 H 5.924644 5.609188 3.797626 1.794155 0.000000 16 H 4.746684 2.417762 1.794156 3.797629 5.111118 17 S 5.770230 4.496091 2.577755 2.577724 3.330138 18 O 7.058209 5.540751 2.731220 2.731216 3.842784 19 O 5.365589 4.475679 3.716604 3.716365 3.958073 16 17 18 19 16 H 0.000000 17 S 3.330192 0.000000 18 O 3.842787 1.411321 0.000000 19 O 3.958597 1.407965 2.633644 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8464708 0.6751339 0.6393021 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2882531786 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.468778172404E-02 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-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=2.00D-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 -0.000534579 0.000088913 -0.000869967 2 6 -0.000534560 -0.000088527 -0.000870094 3 6 -0.000255143 0.000014964 -0.000010969 4 6 -0.000023476 -0.000009829 0.000466755 5 6 -0.000023647 0.000009599 0.000466526 6 6 -0.000255391 -0.000014941 -0.000011185 7 6 -0.002475725 0.000523753 -0.003885508 8 6 -0.002475732 -0.000522551 -0.003886115 9 1 -0.000012617 0.000002143 0.000021198 10 1 0.000021822 0.000001341 0.000084630 11 1 0.000021789 -0.000001378 0.000084583 12 1 -0.000012660 -0.000002146 0.000021158 13 1 -0.000128247 -0.000007085 -0.000143087 14 1 -0.000128250 0.000007167 -0.000143100 15 1 -0.000352764 -0.000020688 -0.000600935 16 1 -0.000352771 0.000020858 -0.000600855 17 16 0.005759410 -0.000000560 0.007057801 18 8 0.000728652 -0.000000543 0.000287214 19 8 0.001033890 -0.000000490 0.002531949 ------------------------------------------------------------------- Cartesian Forces: Max 0.007057801 RMS 0.001554917 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 = 0.004996123 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.68692 # 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 -0.701650 0.743597 -0.689791 2 6 0 -0.701613 -0.743370 -0.689988 3 6 0 -1.856362 -1.415747 -0.072640 4 6 0 -2.896532 -0.728674 0.438038 5 6 0 -2.896558 0.728498 0.438249 6 6 0 -1.856419 1.415755 -0.072242 7 6 0 0.315887 1.479871 -1.177757 8 6 0 0.315971 -1.479465 -1.178128 9 1 0 -1.835534 -2.505983 -0.063829 10 1 0 -3.760124 -1.229847 0.873792 11 1 0 -3.760164 1.229514 0.874155 12 1 0 -1.835633 2.505990 -0.063122 13 1 0 1.136533 1.094769 -1.769264 14 1 0 1.136596 -1.094172 -1.769540 15 1 0 0.349861 -2.557996 -1.092971 16 1 0 0.349724 2.558383 -1.092326 17 16 0 1.869450 0.000003 0.467278 18 8 0 3.106680 0.000152 -0.209870 19 8 0 1.384759 -0.000548 1.788277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486967 0.000000 3 C 2.525273 1.471956 0.000000 4 C 2.873515 2.467859 1.347150 0.000000 5 C 2.467858 2.873516 2.437376 1.457172 0.000000 6 C 1.471956 2.525274 2.831502 2.437375 1.347150 7 C 1.347439 2.493196 3.784780 4.219965 3.673669 8 C 2.493197 1.347440 2.438278 3.673671 4.219967 9 H 3.498184 2.187386 1.090471 2.129886 3.440890 10 H 3.961506 3.469374 2.134150 1.089425 2.184161 11 H 3.469373 3.961508 3.393860 2.184161 1.089425 12 H 2.187386 3.498185 3.921803 3.440889 2.129885 13 H 2.160440 2.814671 4.258949 4.945982 4.612276 14 H 2.814676 2.160442 3.455529 4.612278 4.945987 15 H 3.488374 2.135618 2.685746 4.028583 4.866715 16 H 2.135619 3.488374 4.658356 4.866716 4.028583 17 S 2.915870 2.915859 4.022131 4.821452 4.821450 18 O 3.909785 3.909787 5.162886 6.081901 6.081893 19 O 3.323804 3.323632 3.996332 4.547830 4.547940 6 7 8 9 10 6 C 0.000000 7 C 2.438276 0.000000 8 C 3.784780 2.959336 0.000000 9 H 3.921803 4.664385 2.631422 0.000000 10 H 3.393860 5.307098 4.570255 2.492328 0.000000 11 H 2.134151 4.570253 5.307100 4.305572 2.459361 12 H 1.090471 2.631419 4.664385 5.011973 4.305572 13 H 3.455529 1.082425 2.765762 4.970624 6.030492 14 H 4.258955 2.765767 1.082425 3.706241 5.566280 15 H 4.658354 4.038901 1.082419 2.416153 4.745958 16 H 2.685746 1.082419 4.038900 5.610789 5.925128 17 S 4.022131 2.703647 2.703605 4.504325 5.776667 18 O 5.162870 3.303770 3.303762 5.543241 7.059760 19 O 3.996583 3.483028 3.482680 4.480825 5.368173 11 12 13 14 15 11 H 0.000000 12 H 2.492328 0.000000 13 H 5.566279 3.706242 0.000000 14 H 6.030497 4.970631 2.188941 0.000000 15 H 5.925127 5.610787 3.797225 1.794291 0.000000 16 H 4.745958 2.416151 1.794291 3.797228 5.116379 17 S 5.776660 4.504324 2.595728 2.595697 3.359596 18 O 7.059745 5.543213 2.740689 2.740683 3.863164 19 O 5.368325 4.481220 3.730608 3.730369 3.989128 16 17 18 19 16 H 0.000000 17 S 3.359649 0.000000 18 O 3.863170 1.410414 0.000000 19 O 3.989648 1.407112 2.637727 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8334584 0.6722615 0.6380610 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9788554456 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.534577646505E-02 A.U. after 12 cycles NFock= 11 Conv=0.60D-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 -0.000595117 0.000068532 -0.000918427 2 6 -0.000595081 -0.000068138 -0.000918526 3 6 -0.000257543 0.000008936 -0.000049236 4 6 -0.000000989 -0.000007551 0.000482775 5 6 -0.000001152 0.000007326 0.000482566 6 6 -0.000257783 -0.000008900 -0.000049433 7 6 -0.002215376 0.000299135 -0.003548635 8 6 -0.002215369 -0.000298017 -0.003549105 9 1 -0.000012991 0.000001713 0.000014645 10 1 0.000025255 0.000001282 0.000087961 11 1 0.000025224 -0.000001319 0.000087919 12 1 -0.000013031 -0.000001714 0.000014609 13 1 -0.000128824 -0.000023778 -0.000156738 14 1 -0.000128824 0.000023860 -0.000156745 15 1 -0.000298319 -0.000001419 -0.000529356 16 1 -0.000298325 0.000001571 -0.000529294 17 16 0.005096222 -0.000000298 0.006387010 18 8 0.000683200 -0.000000640 0.000417156 19 8 0.001188823 -0.000000580 0.002430854 ------------------------------------------------------------------- Cartesian Forces: Max 0.006387010 RMS 0.001412721 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 = 0.004633050 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 = 2.93117 # 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 -0.704415 0.743794 -0.693889 2 6 0 -0.704377 -0.743565 -0.694087 3 6 0 -1.857555 -1.415725 -0.072911 4 6 0 -2.896457 -0.728740 0.440182 5 6 0 -2.896484 0.728563 0.440392 6 6 0 -1.857612 1.415734 -0.072514 7 6 0 0.306694 1.480765 -1.192706 8 6 0 0.306778 -1.480353 -1.193079 9 1 0 -1.836264 -2.505940 -0.063239 10 1 0 -3.758778 -1.229815 0.878508 11 1 0 -3.758820 1.229480 0.878869 12 1 0 -1.836364 2.505947 -0.062534 13 1 0 1.130454 1.092547 -1.777496 14 1 0 1.130517 -1.091946 -1.777772 15 1 0 0.335795 -2.559677 -1.118712 16 1 0 0.335657 2.560070 -1.118063 17 16 0 1.877301 0.000002 0.477288 18 8 0 3.108918 0.000149 -0.208334 19 8 0 1.388910 -0.000550 1.796116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487359 0.000000 3 C 2.525642 1.472235 0.000000 4 C 2.873939 2.468197 1.347045 0.000000 5 C 2.468196 2.873940 2.437381 1.457304 0.000000 6 C 1.472235 2.525643 2.831459 2.437381 1.347045 7 C 1.346954 2.493698 3.785177 4.220001 3.673304 8 C 2.493698 1.346954 2.437886 3.673306 4.220003 9 H 3.498510 2.187488 1.090466 2.129761 3.440890 10 H 3.961907 3.469706 2.134107 1.089405 2.184203 11 H 3.469705 3.961908 3.393790 2.184203 1.089405 12 H 2.187488 3.498511 3.921743 3.440890 2.129761 13 H 2.159300 2.812772 4.257374 4.944815 4.611696 14 H 2.812777 2.159301 3.455424 4.611698 4.944820 15 H 3.489330 2.135539 2.685722 4.028638 4.867335 16 H 2.135540 3.489331 4.659342 4.867336 4.028639 17 S 2.930894 2.930883 4.031891 4.829203 4.829201 18 O 3.915389 3.915391 5.166129 6.084109 6.084101 19 O 3.337092 3.336920 4.004437 4.553371 4.553482 6 7 8 9 10 6 C 0.000000 7 C 2.437884 0.000000 8 C 3.785178 2.961118 0.000000 9 H 3.921743 4.664952 2.630778 0.000000 10 H 3.393789 5.307093 4.569791 2.492277 0.000000 11 H 2.134107 4.569789 5.307095 4.305480 2.459295 12 H 1.090465 2.630776 4.664952 5.011887 4.305479 13 H 3.455424 1.082254 2.764019 4.968823 6.029288 14 H 4.257380 2.764024 1.082254 3.706858 5.565972 15 H 4.659340 4.041224 1.082271 2.415522 4.745835 16 H 2.685722 1.082271 4.041223 5.611983 5.925700 17 S 4.031892 2.729165 2.729124 4.512481 5.782630 18 O 5.166115 3.318685 3.318674 5.545842 7.061111 19 O 4.004690 3.506928 3.506582 4.487308 5.371386 11 12 13 14 15 11 H 0.000000 12 H 2.492277 0.000000 13 H 5.565971 3.706859 0.000000 14 H 6.029294 4.968829 2.184493 0.000000 15 H 5.925699 5.611981 3.795289 1.794485 0.000000 16 H 4.745835 2.415522 1.794486 3.795292 5.119747 17 S 5.782624 4.512480 2.614477 2.614446 3.387538 18 O 7.061097 5.545818 2.751349 2.751340 3.882230 19 O 5.371540 4.487706 3.745980 3.745742 4.019254 16 17 18 19 16 H 0.000000 17 S 3.387589 0.000000 18 O 3.882239 1.409595 0.000000 19 O 4.019771 1.406355 2.641258 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8206438 0.6693223 0.6368410 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6700898384 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.594410577776E-02 A.U. after 12 cycles NFock= 11 Conv=0.56D-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=6.22D-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 -0.000639437 0.000052904 -0.000954630 2 6 -0.000639388 -0.000052507 -0.000954703 3 6 -0.000260865 0.000002630 -0.000089510 4 6 0.000023707 -0.000006483 0.000495601 5 6 0.000023553 0.000006263 0.000495416 6 6 -0.000261098 -0.000002581 -0.000089694 7 6 -0.001973478 0.000128354 -0.003217178 8 6 -0.001973452 -0.000127316 -0.003217529 9 1 -0.000014024 0.000001182 0.000007436 10 1 0.000028781 0.000001351 0.000090686 11 1 0.000028752 -0.000001388 0.000090649 12 1 -0.000014062 -0.000001181 0.000007403 13 1 -0.000126362 -0.000035831 -0.000163249 14 1 -0.000126361 0.000035909 -0.000163248 15 1 -0.000249792 0.000011465 -0.000461856 16 1 -0.000249800 -0.000011328 -0.000461809 17 16 0.004463806 -0.000000062 0.005737096 18 8 0.000641927 -0.000000726 0.000526274 19 8 0.001317593 -0.000000657 0.002322844 ------------------------------------------------------------------- Cartesian Forces: Max 0.005737096 RMS 0.001278250 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 = 0.004246289 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 = 3.17541 # 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 -0.707634 0.743942 -0.698546 2 6 0 -0.707596 -0.743710 -0.698743 3 6 0 -1.858873 -1.415735 -0.073413 4 6 0 -2.896261 -0.728799 0.442600 5 6 0 -2.896289 0.728621 0.442809 6 6 0 -1.858932 1.415744 -0.073017 7 6 0 0.297702 1.481063 -1.207598 8 6 0 0.297786 -1.480647 -1.207972 9 1 0 -1.837144 -2.505924 -0.063017 10 1 0 -3.757121 -1.229780 0.883855 11 1 0 -3.757164 1.229442 0.884214 12 1 0 -1.837247 2.505931 -0.062314 13 1 0 1.123800 1.089683 -1.786696 14 1 0 1.123864 -1.089077 -1.786971 15 1 0 0.322850 -2.560550 -1.143405 16 1 0 0.322711 2.560951 -1.142753 17 16 0 1.884841 0.000002 0.487167 18 8 0 3.111233 0.000147 -0.206282 19 8 0 1.393902 -0.000553 1.804347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487652 0.000000 3 C 2.525935 1.472445 0.000000 4 C 2.874242 2.468428 1.346968 0.000000 5 C 2.468428 2.874244 2.437412 1.457420 0.000000 6 C 1.472444 2.525936 2.831479 2.437412 1.346968 7 C 1.346544 2.493827 3.785318 4.219957 3.673089 8 C 2.493828 1.346545 2.437749 3.673091 4.219959 9 H 3.498760 2.187561 1.090456 2.129683 3.440920 10 H 3.962188 3.469939 2.134077 1.089388 2.184236 11 H 3.469939 3.962190 3.393747 2.184236 1.089388 12 H 2.187561 3.498760 3.921741 3.440919 2.129683 13 H 2.158184 2.810513 4.255443 4.943433 4.611092 14 H 2.810518 2.158185 3.455388 4.611094 4.943437 15 H 3.489909 2.135521 2.686150 4.029069 4.868016 16 H 2.135522 3.489909 4.660132 4.868016 4.029069 17 S 2.946233 2.946222 4.041530 4.836535 4.836534 18 O 3.921645 3.921645 5.169558 6.086246 6.086240 19 O 3.351894 3.351722 4.013636 4.559627 4.559739 6 7 8 9 10 6 C 0.000000 7 C 2.437747 0.000000 8 C 3.785318 2.961710 0.000000 9 H 3.921741 4.665158 2.630598 0.000000 10 H 3.393747 5.307017 4.569567 2.492272 0.000000 11 H 2.134077 4.569565 5.307019 4.305425 2.459222 12 H 1.090455 2.630596 4.665158 5.011855 4.305425 13 H 3.455387 1.082114 2.761126 4.966553 6.027863 14 H 4.255448 2.761130 1.082114 3.707700 5.565709 15 H 4.660131 4.042201 1.082122 2.415739 4.746250 16 H 2.686150 1.082122 4.042200 5.612845 5.926365 17 S 4.041530 2.754048 2.754008 4.520569 5.788044 18 O 5.169547 3.333422 3.333409 5.548636 7.062252 19 O 4.013891 3.531097 3.530753 4.494841 5.375067 11 12 13 14 15 11 H 0.000000 12 H 2.492272 0.000000 13 H 5.565708 3.707701 0.000000 14 H 6.027868 4.966558 2.178760 0.000000 15 H 5.926364 5.612843 3.792037 1.794724 0.000000 16 H 4.746251 2.415739 1.794724 3.792040 5.121501 17 S 5.788039 4.520569 2.633827 2.633797 3.413944 18 O 7.062240 5.548616 2.763094 2.763082 3.900058 19 O 5.375223 4.495242 3.762600 3.762362 4.048454 16 17 18 19 16 H 0.000000 17 S 3.413993 0.000000 18 O 3.900071 1.408868 0.000000 19 O 4.048969 1.405697 2.644212 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8080044 0.6663289 0.6356382 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3616793183 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648727125554E-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=2.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.27D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.22D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.53D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 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 -0.000666839 0.000041018 -0.000976575 2 6 -0.000666782 -0.000040620 -0.000976627 3 6 -0.000264470 -0.000002404 -0.000130304 4 6 0.000049142 -0.000006204 0.000504420 5 6 0.000048997 0.000005989 0.000504255 6 6 -0.000264697 0.000002467 -0.000130473 7 6 -0.001754329 0.000008669 -0.002899706 8 6 -0.001754281 -0.000007707 -0.002899953 9 1 -0.000015601 0.000000678 -0.000000194 10 1 0.000032262 0.000001488 0.000092573 11 1 0.000032235 -0.000001525 0.000092541 12 1 -0.000015638 -0.000000674 -0.000000225 13 1 -0.000121599 -0.000042958 -0.000163862 14 1 -0.000121597 0.000043034 -0.000163858 15 1 -0.000208346 0.000018980 -0.000400217 16 1 -0.000208356 -0.000018857 -0.000400183 17 16 0.003877235 0.000000149 0.005124974 18 8 0.000604257 -0.000000800 0.000612774 19 8 0.001418405 -0.000000723 0.002210641 ------------------------------------------------------------------- Cartesian Forces: Max 0.005124974 RMS 0.001154042 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 = 0.003855526 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 = 3.41966 # 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 -0.711277 0.744051 -0.703757 2 6 0 -0.711240 -0.743818 -0.703955 3 6 0 -1.860332 -1.415773 -0.074188 4 6 0 -2.895920 -0.728852 0.445304 5 6 0 -2.895949 0.728673 0.445512 6 6 0 -1.860392 1.415783 -0.073793 7 6 0 0.288909 1.480888 -1.222358 8 6 0 0.288994 -1.480467 -1.222733 9 1 0 -1.838225 -2.505936 -0.063261 10 1 0 -3.755118 -1.229740 0.889854 11 1 0 -3.755163 1.229400 0.890211 12 1 0 -1.838330 2.505943 -0.062559 13 1 0 1.116687 1.086341 -1.796679 14 1 0 1.116751 -1.085731 -1.796953 15 1 0 0.310943 -2.560780 -1.166960 16 1 0 0.310803 2.561188 -1.166306 17 16 0 1.892032 0.000003 0.496873 18 8 0 3.113631 0.000143 -0.203718 19 8 0 1.399750 -0.000556 1.812957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487870 0.000000 3 C 2.526168 1.472597 0.000000 4 C 2.874447 2.468572 1.346913 0.000000 5 C 2.468571 2.874449 2.437466 1.457525 0.000000 6 C 1.472597 2.526169 2.831556 2.437465 1.346913 7 C 1.346198 2.493664 3.785258 4.219856 3.673001 8 C 2.493664 1.346198 2.437815 3.673002 4.219858 9 H 3.498952 2.187612 1.090442 2.129644 3.440977 10 H 3.962375 3.470092 2.134057 1.089374 2.184260 11 H 3.470092 3.962376 3.393729 2.184260 1.089374 12 H 2.187611 3.498952 3.921795 3.440977 2.129644 13 H 2.157103 2.807997 4.253257 4.941905 4.610487 14 H 2.808001 2.157105 3.455412 4.610489 4.941910 15 H 3.490186 2.135552 2.686936 4.029804 4.868749 16 H 2.135552 3.490187 4.660769 4.868749 4.029804 17 S 2.961814 2.961803 4.051021 4.843384 4.843382 18 O 3.928532 3.928530 5.173191 6.088297 6.088292 19 O 3.368193 3.368020 4.023965 4.566582 4.566696 6 7 8 9 10 6 C 0.000000 7 C 2.437814 0.000000 8 C 3.785259 2.961356 0.000000 9 H 3.921795 4.665080 2.630784 0.000000 10 H 3.393728 5.306892 4.569544 2.492305 0.000000 11 H 2.134057 4.569542 5.306894 4.305403 2.459140 12 H 1.090441 2.630782 4.665080 5.011879 4.305403 13 H 3.455411 1.082002 2.757353 4.963940 6.026290 14 H 4.253262 2.757357 1.082002 3.708714 5.565499 15 H 4.660768 4.042108 1.081974 2.416626 4.747104 16 H 2.686936 1.081974 4.042107 5.613446 5.927111 17 S 4.051022 2.778269 2.778231 4.528609 5.792841 18 O 5.173183 3.348028 3.348011 5.551670 7.063160 19 O 4.024222 3.555528 3.555184 4.503511 5.379190 11 12 13 14 15 11 H 0.000000 12 H 2.492305 0.000000 13 H 5.565498 3.708715 0.000000 14 H 6.026295 4.963945 2.172072 0.000000 15 H 5.927110 5.613444 3.787778 1.794990 0.000000 16 H 4.747105 2.416626 1.794990 3.787781 5.121967 17 S 5.792836 4.528609 2.653615 2.653585 3.438865 18 O 7.063150 5.551655 2.775813 2.775797 3.916788 19 O 5.379348 4.503916 3.780336 3.780098 4.076783 16 17 18 19 16 H 0.000000 17 S 3.438912 0.000000 18 O 3.916806 1.408237 0.000000 19 O 4.077296 1.405140 2.646576 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7955164 0.6632954 0.6344482 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0533408331 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.698028568291E-02 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.47D-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= 35 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 -0.000678196 0.000032005 -0.000983738 2 6 -0.000678130 -0.000031605 -0.000983766 3 6 -0.000267630 -0.000005385 -0.000169411 4 6 0.000073838 -0.000006428 0.000508268 5 6 0.000073701 0.000006219 0.000508122 6 6 -0.000267853 0.000005460 -0.000169572 7 6 -0.001559746 -0.000066595 -0.002602385 8 6 -0.001559673 0.000067486 -0.002602545 9 1 -0.000017526 0.000000284 -0.000007844 10 1 0.000035534 0.000001650 0.000093405 11 1 0.000035508 -0.000001686 0.000093377 12 1 -0.000017562 -0.000000278 -0.000007872 13 1 -0.000115238 -0.000045568 -0.000160018 14 1 -0.000115234 0.000045640 -0.000160009 15 1 -0.000174167 0.000022340 -0.000345320 16 1 -0.000174180 -0.000022231 -0.000345297 17 16 0.003346322 0.000000336 0.004562184 18 8 0.000569199 -0.000000863 0.000676201 19 8 0.001491034 -0.000000781 0.002096218 ------------------------------------------------------------------- Cartesian Forces: Max 0.004562184 RMS 0.001041410 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 = 0.003484384 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.66392 # 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 -0.715302 0.744132 -0.709498 2 6 0 -0.715263 -0.743897 -0.709696 3 6 0 -1.861938 -1.415835 -0.075268 4 6 0 -2.895417 -0.728900 0.448291 5 6 0 -2.895446 0.728719 0.448498 6 6 0 -1.861999 1.415844 -0.074873 7 6 0 0.280305 1.480373 -1.236919 8 6 0 0.280390 -1.479946 -1.237295 9 1 0 -1.839549 -2.505973 -0.064051 10 1 0 -3.752749 -1.229698 0.896502 11 1 0 -3.752795 1.229355 0.896857 12 1 0 -1.839656 2.505980 -0.063351 13 1 0 1.109230 1.082716 -1.807260 14 1 0 1.109294 -1.082101 -1.807533 15 1 0 0.299942 -2.560536 -1.189330 16 1 0 0.299801 2.560950 -1.188674 17 16 0 1.898847 0.000004 0.506375 18 8 0 3.116110 0.000139 -0.200661 19 8 0 1.406447 -0.000559 1.821926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488029 0.000000 3 C 2.526357 1.472706 0.000000 4 C 2.874578 2.468649 1.346875 0.000000 5 C 2.468648 2.874580 2.437536 1.457619 0.000000 6 C 1.472705 2.526358 2.831679 2.437536 1.346875 7 C 1.345903 2.493290 3.785057 4.219719 3.673011 8 C 2.493291 1.345904 2.438030 3.673012 4.219720 9 H 3.499103 2.187644 1.090426 2.129634 3.441055 10 H 3.962490 3.470186 2.134045 1.089362 2.184279 11 H 3.470185 3.962491 3.393729 2.184279 1.089362 12 H 2.187644 3.499103 3.921896 3.441055 2.129633 13 H 2.156069 2.805341 4.250928 4.940309 4.609901 14 H 2.805345 2.156070 3.455480 4.609903 4.940313 15 H 3.490242 2.135619 2.687973 4.030758 4.869516 16 H 2.135620 3.490242 4.661288 4.869516 4.030758 17 S 2.977557 2.977547 4.060346 4.849705 4.849703 18 O 3.936008 3.936004 5.177033 6.090246 6.090242 19 O 3.385925 3.385752 4.035429 4.574208 4.574323 6 7 8 9 10 6 C 0.000000 7 C 2.438028 0.000000 8 C 3.785058 2.960319 0.000000 9 H 3.921897 4.664799 2.631231 0.000000 10 H 3.393729 5.306740 4.569674 2.492363 0.000000 11 H 2.134045 4.569673 5.306742 4.305407 2.459053 12 H 1.090426 2.631229 4.664799 5.011953 4.305407 13 H 3.455479 1.081913 2.753012 4.961125 6.024651 14 H 4.250932 2.753015 1.081912 3.709828 5.565344 15 H 4.661288 4.041236 1.081830 2.417985 4.748276 16 H 2.687973 1.081830 4.041236 5.613850 5.927911 17 S 4.060347 2.801829 2.801792 4.536619 5.796973 18 O 5.177028 3.362546 3.362525 5.554982 7.063815 19 O 4.035689 3.580208 3.579864 4.513369 5.383725 11 12 13 14 15 11 H 0.000000 12 H 2.492363 0.000000 13 H 5.565342 3.709828 0.000000 14 H 6.024655 4.961129 2.164817 0.000000 15 H 5.927911 5.613848 3.782865 1.795271 0.000000 16 H 4.748276 2.417985 1.795271 3.782867 5.121486 17 S 5.796968 4.536619 2.673699 2.673670 3.462409 18 O 7.063808 5.554972 2.789391 2.789371 3.932598 19 O 5.383885 4.513778 3.799054 3.798816 4.104326 16 17 18 19 16 H 0.000000 17 S 3.462454 0.000000 18 O 3.932622 1.407704 0.000000 19 O 4.104839 1.404682 2.648359 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7831580 0.6602362 0.6332660 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7448418589 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742822890209E-02 A.U. after 12 cycles NFock= 11 Conv=0.45D-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 -0.000675614 0.000025151 -0.000976849 2 6 -0.000675540 -0.000024754 -0.000976860 3 6 -0.000269642 -0.000006206 -0.000204389 4 6 0.000096427 -0.000006982 0.000506276 5 6 0.000096297 0.000006779 0.000506146 6 6 -0.000269861 0.000006293 -0.000204539 7 6 -0.001389535 -0.000106547 -0.002329237 8 6 -0.001389435 0.000107372 -0.002329322 9 1 -0.000019554 0.000000043 -0.000015022 10 1 0.000038424 0.000001812 0.000093031 11 1 0.000038400 -0.000001848 0.000093007 12 1 -0.000019589 -0.000000036 -0.000015049 13 1 -0.000107927 -0.000044561 -0.000153153 14 1 -0.000107921 0.000044631 -0.000153141 15 1 -0.000146714 0.000022754 -0.000297363 16 1 -0.000146730 -0.000022658 -0.000297349 17 16 0.002876322 0.000000502 0.004055502 18 8 0.000535622 -0.000000916 0.000717227 19 8 0.001536572 -0.000000831 0.001981084 ------------------------------------------------------------------- Cartesian Forces: Max 0.004055502 RMS 0.000940718 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 = 0.003157909 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 = 3.90817 # 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 -0.719655 0.744192 -0.715728 2 6 0 -0.719616 -0.743954 -0.715925 3 6 0 -1.863692 -1.415911 -0.076671 4 6 0 -2.894742 -0.728943 0.451546 5 6 0 -2.894772 0.728761 0.451752 6 6 0 -1.863755 1.415922 -0.076277 7 6 0 0.271873 1.479642 -1.251230 8 6 0 0.271959 -1.479211 -1.251606 9 1 0 -1.841147 -2.506030 -0.065441 10 1 0 -3.750006 -1.229655 0.903762 11 1 0 -3.750055 1.229309 0.904116 12 1 0 -1.841257 2.506038 -0.064744 13 1 0 1.101528 1.079000 -1.818274 14 1 0 1.101594 -1.078380 -1.818546 15 1 0 0.289695 -2.559977 -1.210509 16 1 0 0.289553 2.560398 -1.209852 17 16 0 1.905277 0.000005 0.515654 18 8 0 3.118663 0.000135 -0.197150 19 8 0 1.413961 -0.000563 1.831225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488146 0.000000 3 C 2.526512 1.472781 0.000000 4 C 2.874658 2.468681 1.346848 0.000000 5 C 2.468680 2.874659 2.437617 1.457705 0.000000 6 C 1.472781 2.526513 2.831833 2.437617 1.346848 7 C 1.345651 2.492786 3.784767 4.219567 3.673093 8 C 2.492787 1.345652 2.438337 3.673094 4.219568 9 H 3.499223 2.187664 1.090409 2.129642 3.441146 10 H 3.962556 3.470239 2.134038 1.089353 2.184292 11 H 3.470238 3.962557 3.393744 2.184292 1.089353 12 H 2.187663 3.499223 3.922031 3.441146 2.129641 13 H 2.155090 2.802660 4.248564 4.938716 4.609349 14 H 2.802663 2.155091 3.455572 4.609351 4.938719 15 H 3.490148 2.135711 2.689155 4.031842 4.870292 16 H 2.135712 3.490148 4.661717 4.870292 4.031842 17 S 2.993390 2.993381 4.069496 4.855477 4.855475 18 O 3.944011 3.944006 5.181077 6.092076 6.092074 19 O 3.404988 3.404813 4.047998 4.582464 4.582580 6 7 8 9 10 6 C 0.000000 7 C 2.438336 0.000000 8 C 3.784768 2.958853 0.000000 9 H 3.922032 4.664390 2.631836 0.000000 10 H 3.393744 5.306580 4.569912 2.492435 0.000000 11 H 2.134039 4.569911 5.306582 4.305430 2.458964 12 H 1.090409 2.631835 4.664390 5.012067 4.305430 13 H 3.455571 1.081841 2.748407 4.958246 6.023019 14 H 4.248568 2.748410 1.081841 3.710968 5.565237 15 H 4.661716 4.039864 1.081693 2.419624 4.749641 16 H 2.689155 1.081692 4.039863 5.614112 5.928736 17 S 4.069497 2.824750 2.824715 4.544621 5.800424 18 O 5.181076 3.377016 3.376990 5.558590 7.064206 19 O 4.048261 3.605121 3.604777 4.524427 5.388637 11 12 13 14 15 11 H 0.000000 12 H 2.492435 0.000000 13 H 5.565236 3.710968 0.000000 14 H 6.023023 4.958250 2.157380 0.000000 15 H 5.928736 5.614111 3.777646 1.795555 0.000000 16 H 4.749641 2.419624 1.795556 3.777648 5.120376 17 S 5.800420 4.544621 2.693968 2.693940 3.484717 18 O 7.064201 5.558587 2.803717 2.803692 3.947674 19 O 5.388801 4.524841 3.818627 3.818388 4.131188 16 17 18 19 16 H 0.000000 17 S 3.484760 0.000000 18 O 3.947705 1.407265 0.000000 19 O 4.131703 1.404321 2.649587 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7709130 0.6571644 0.6320870 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4360580973 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783596483507E-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=2.50D-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 -0.000661886 0.000019910 -0.000957534 2 6 -0.000661804 -0.000019517 -0.000957523 3 6 -0.000269902 -0.000005231 -0.000233069 4 6 0.000115758 -0.000007757 0.000497895 5 6 0.000115637 0.000007561 0.000497782 6 6 -0.000270121 0.000005328 -0.000233216 7 6 -0.001242113 -0.000121039 -0.002082406 8 6 -0.001241987 0.000121804 -0.002082429 9 1 -0.000021439 -0.000000029 -0.000021259 10 1 0.000040774 0.000001963 0.000091395 11 1 0.000040753 -0.000001997 0.000091374 12 1 -0.000021473 0.000000038 -0.000021283 13 1 -0.000100234 -0.000041085 -0.000144542 14 1 -0.000100226 0.000041151 -0.000144529 15 1 -0.000125020 0.000021293 -0.000256097 16 1 -0.000125040 -0.000021208 -0.000256092 17 16 0.002468674 0.000000648 0.003607618 18 8 0.000502504 -0.000000958 0.000737410 19 8 0.001557143 -0.000000875 0.001866505 ------------------------------------------------------------------- Cartesian Forces: Max 0.003607618 RMS 0.000851624 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 = 0.002902255 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 4.15244 # 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 -0.724282 0.744237 -0.722389 2 6 0 -0.724243 -0.743996 -0.722586 3 6 0 -1.865589 -1.415995 -0.078395 4 6 0 -2.893895 -0.728982 0.455039 5 6 0 -2.893926 0.728799 0.455245 6 6 0 -1.865653 1.416006 -0.078002 7 6 0 0.263594 1.478806 -1.265255 8 6 0 0.263681 -1.478369 -1.265631 9 1 0 -1.843031 -2.506100 -0.067443 10 1 0 -3.746902 -1.229613 0.911570 11 1 0 -3.746952 1.229264 0.911922 12 1 0 -1.843144 2.506109 -0.066747 13 1 0 1.093663 1.075359 -1.829586 14 1 0 1.093729 -1.074733 -1.829857 15 1 0 0.280049 -2.559239 -1.230531 16 1 0 0.279905 2.559667 -1.229874 17 16 0 1.911331 0.000007 0.524709 18 8 0 3.121274 0.000130 -0.193240 19 8 0 1.422244 -0.000568 1.840819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488232 0.000000 3 C 2.526640 1.472833 0.000000 4 C 2.874705 2.468687 1.346830 0.000000 5 C 2.468687 2.874706 2.437702 1.457781 0.000000 6 C 1.472832 2.526641 2.832001 2.437702 1.346830 7 C 1.345435 2.492219 3.784432 4.219416 3.673222 8 C 2.492220 1.345435 2.438691 3.673224 4.219418 9 H 3.499320 2.187673 1.090393 2.129660 3.441243 10 H 3.962592 3.470268 2.134036 1.089345 2.184302 11 H 3.470268 3.962593 3.393767 2.184302 1.089345 12 H 2.187672 3.499320 3.922185 3.441243 2.129659 13 H 2.154171 2.800050 4.246256 4.937183 4.608842 14 H 2.800054 2.154173 3.455669 4.608844 4.937187 15 H 3.489963 2.135818 2.690388 4.032977 4.871052 16 H 2.135818 3.489963 4.662074 4.871052 4.032977 17 S 3.009251 3.009242 4.078470 4.860708 4.860706 18 O 3.952467 3.952459 5.185306 6.093778 6.093778 19 O 3.425251 3.425075 4.061608 4.591299 4.591418 6 7 8 9 10 6 C 0.000000 7 C 2.438689 0.000000 8 C 3.784433 2.957175 0.000000 9 H 3.922186 4.663914 2.632513 0.000000 10 H 3.393767 5.306428 4.570215 2.492511 0.000000 11 H 2.134036 4.570213 5.306430 4.305464 2.458877 12 H 1.090393 2.632511 4.663914 5.012209 4.305464 13 H 3.455668 1.081783 2.743800 4.955418 6.021454 14 H 4.246260 2.743804 1.081782 3.712072 5.565171 15 H 4.662074 4.038227 1.081564 2.421377 4.751088 16 H 2.690388 1.081563 4.038227 5.614276 5.929553 17 S 4.078471 2.847078 2.847044 4.552632 5.803209 18 O 5.185308 3.391464 3.391433 5.562494 7.064327 19 O 4.061874 3.630249 3.629903 4.536648 5.393897 11 12 13 14 15 11 H 0.000000 12 H 2.492511 0.000000 13 H 5.565169 3.712072 0.000000 14 H 6.021458 4.955422 2.150092 0.000000 15 H 5.929553 5.614275 3.772418 1.795836 0.000000 16 H 4.751088 2.421377 1.795836 3.772420 5.118906 17 S 5.803204 4.552631 2.714345 2.714317 3.505950 18 O 7.064325 5.562497 2.818679 2.818649 3.962183 19 O 5.394063 4.537069 3.838940 3.838700 4.157475 16 17 18 19 16 H 0.000000 17 S 3.505991 0.000000 18 O 3.962224 1.406915 0.000000 19 O 4.157992 1.404049 2.650302 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7587725 0.6540913 0.6309070 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1270057266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_2.chk" B after Tr= -0.000336 0.000000 -0.000556 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.820797400644E-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 -0.000639946 0.000015888 -0.000927887 2 6 -0.000639855 -0.000015502 -0.000927858 3 6 -0.000267985 -0.000003048 -0.000253998 4 6 0.000131004 -0.000008663 0.000483070 5 6 0.000130886 0.000008477 0.000482966 6 6 -0.000268198 0.000003152 -0.000254136 7 6 -0.001115147 -0.000119190 -0.001862468 8 6 -0.001114995 0.000119900 -0.001862438 9 1 -0.000022972 0.000000053 -0.000026202 10 1 0.000042461 0.000002095 0.000088541 11 1 0.000042440 -0.000002128 0.000088523 12 1 -0.000023006 -0.000000043 -0.000026224 13 1 -0.000092610 -0.000036248 -0.000135202 14 1 -0.000092600 0.000036311 -0.000135187 15 1 -0.000107970 0.000018831 -0.000221012 16 1 -0.000107993 -0.000018755 -0.000221014 17 16 0.002121809 0.000000778 0.003217921 18 8 0.000469080 -0.000000994 0.000738962 19 8 0.001555598 -0.000000915 0.001753644 ------------------------------------------------------------------- Cartesian Forces: Max 0.003217921 RMS 0.000773307 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 = 0.002746743 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 4.39671 # 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 -0.729133 0.744270 -0.729418 2 6 0 -0.729092 -0.744026 -0.729615 3 6 0 -1.867616 -1.416079 -0.080421 4 6 0 -2.892887 -0.729017 0.458728 5 6 0 -2.892919 0.728832 0.458933 6 6 0 -1.867681 1.416091 -0.080029 7 6 0 0.255446 1.477945 -1.278979 8 6 0 0.255535 -1.477503 -1.279355 9 1 0 -1.845194 -2.506178 -0.070027 10 1 0 -3.743464 -1.229574 0.919836 11 1 0 -3.743516 1.229222 0.920186 12 1 0 -1.845310 2.506187 -0.069333 13 1 0 1.085692 1.071913 -1.841097 14 1 0 1.085760 -1.071281 -1.841367 15 1 0 0.270867 -2.558425 -1.249462 16 1 0 0.270720 2.558860 -1.248805 17 16 0 1.917035 0.000009 0.533550 18 8 0 3.123923 0.000124 -0.188999 19 8 0 1.431228 -0.000573 1.850671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488296 0.000000 3 C 2.526747 1.472869 0.000000 4 C 2.874734 2.468682 1.346818 0.000000 5 C 2.468681 2.874735 2.437785 1.457849 0.000000 6 C 1.472869 2.526747 2.832170 2.437784 1.346818 7 C 1.345248 2.491641 3.784086 4.219278 3.673379 8 C 2.491641 1.345248 2.439054 3.673380 4.219279 9 H 3.499400 2.187674 1.090379 2.129681 3.441339 10 H 3.962612 3.470286 2.134035 1.089339 2.184310 11 H 3.470285 3.962613 3.393794 2.184310 1.089339 12 H 2.187674 3.499400 3.922346 3.441338 2.129681 13 H 2.153316 2.797583 4.244068 4.935750 4.608382 14 H 2.797586 2.153317 3.455754 4.608384 4.935754 15 H 3.489733 2.135931 2.691601 4.034103 4.871777 16 H 2.135932 3.489733 4.662375 4.871777 4.034103 17 S 3.025097 3.025089 4.087279 4.865431 4.865429 18 O 3.961293 3.961282 5.189690 6.095342 6.095344 19 O 3.446565 3.446387 4.076168 4.600663 4.600784 6 7 8 9 10 6 C 0.000000 7 C 2.439052 0.000000 8 C 3.784087 2.955449 0.000000 9 H 3.922346 4.663421 2.633193 0.000000 10 H 3.393794 5.306292 4.570547 2.492584 0.000000 11 H 2.134035 4.570546 5.306293 4.305503 2.458796 12 H 1.090378 2.633192 4.663421 5.012365 4.305503 13 H 3.455753 1.081733 2.739387 4.952729 6.019995 14 H 4.244071 2.739390 1.081733 3.713093 5.565132 15 H 4.662375 4.036508 1.081444 2.423120 4.752531 16 H 2.691601 1.081443 4.036507 5.614376 5.930338 17 S 4.087278 2.868873 2.868841 4.560663 5.805372 18 O 5.189697 3.405902 3.405864 5.566672 7.064183 19 O 4.076438 3.655569 3.655221 4.549953 5.399475 11 12 13 14 15 11 H 0.000000 12 H 2.492584 0.000000 13 H 5.565131 3.713094 0.000000 14 H 6.019999 4.952732 2.143195 0.000000 15 H 5.930338 5.614375 3.767403 1.796106 0.000000 16 H 4.752531 2.423121 1.796107 3.767405 5.117285 17 S 5.805367 4.560662 2.734787 2.734760 3.526271 18 O 7.064184 5.566683 2.834175 2.834138 3.976265 19 O 5.399645 4.550381 3.859893 3.859651 4.183284 16 17 18 19 16 H 0.000000 17 S 3.526309 0.000000 18 O 3.976315 1.406647 0.000000 19 O 4.183806 1.403858 2.650561 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7467347 0.6510253 0.6297224 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8178273120 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.854826671099E-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=9.63D-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=6.87D-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 -0.000612448 0.000012805 -0.000890162 2 6 -0.000612353 -0.000012427 -0.000890119 3 6 -0.000263649 -0.000000266 -0.000266637 4 6 0.000141681 -0.000009596 0.000462263 5 6 0.000141569 0.000009421 0.000462173 6 6 -0.000263863 0.000000376 -0.000266773 7 6 -0.001006053 -0.000108374 -0.001668729 8 6 -0.001005873 0.000109034 -0.001668652 9 1 -0.000024014 0.000000255 -0.000029674 10 1 0.000043407 0.000002204 0.000084608 11 1 0.000043388 -0.000002236 0.000084593 12 1 -0.000024047 -0.000000243 -0.000029695 13 1 -0.000085386 -0.000030965 -0.000125857 14 1 -0.000085373 0.000031024 -0.000125839 15 1 -0.000094518 0.000016012 -0.000191466 16 1 -0.000094543 -0.000015943 -0.000191474 17 16 0.001831888 0.000000891 0.002883298 18 8 0.000434953 -0.000001019 0.000724517 19 8 0.001535232 -0.000000951 0.001643624 ------------------------------------------------------------------- Cartesian Forces: Max 0.002883298 RMS 0.000704663 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 = 0.002713436 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 = 4.64099 # 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 -0.734159 0.744295 -0.736746 2 6 0 -0.734118 -0.744048 -0.736943 3 6 0 -1.869756 -1.416159 -0.082716 4 6 0 -2.891735 -0.729047 0.462563 5 6 0 -2.891768 0.728861 0.462767 6 6 0 -1.869824 1.416172 -0.082325 7 6 0 0.247407 1.477117 -1.292405 8 6 0 0.247497 -1.476669 -1.292781 9 1 0 -1.847612 -2.506258 -0.073126 10 1 0 -3.739735 -1.229539 0.928453 11 1 0 -3.739788 1.229183 0.928802 12 1 0 -1.847731 2.506268 -0.072435 13 1 0 1.077648 1.068736 -1.852744 14 1 0 1.077717 -1.068099 -1.853011 15 1 0 0.262033 -2.557607 -1.267396 16 1 0 0.261884 2.558048 -1.266740 17 16 0 1.922428 0.000012 0.542204 18 8 0 3.126585 0.000117 -0.184506 19 8 0 1.440838 -0.000580 1.860744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488344 0.000000 3 C 2.526836 1.472895 0.000000 4 C 2.874755 2.468674 1.346808 0.000000 5 C 2.468673 2.874755 2.437862 1.457908 0.000000 6 C 1.472895 2.526836 2.832330 2.437861 1.346808 7 C 1.345086 2.491085 3.783751 4.219156 3.673545 8 C 2.491085 1.345086 2.439401 3.673546 4.219158 9 H 3.499466 2.187671 1.090366 2.129702 3.441429 10 H 3.962625 3.470299 2.134036 1.089334 2.184317 11 H 3.470299 3.962626 3.393821 2.184317 1.089334 12 H 2.187670 3.499466 3.922503 3.441429 2.129702 13 H 2.152523 2.795299 4.242039 4.934437 4.607968 14 H 2.795302 2.152525 3.455820 4.607970 4.934440 15 H 3.489491 2.136046 2.692749 4.035175 4.872453 16 H 2.136046 3.489491 4.662631 4.872452 4.035175 17 S 3.040908 3.040901 4.095940 4.869705 4.869703 18 O 3.970405 3.970390 5.194192 6.096766 6.096770 19 O 3.468776 3.468596 4.091569 4.610506 4.610629 6 7 8 9 10 6 C 0.000000 7 C 2.439400 0.000000 8 C 3.783752 2.953786 0.000000 9 H 3.922503 4.662941 2.633836 0.000000 10 H 3.393821 5.306175 4.570882 2.492649 0.000000 11 H 2.134036 4.570881 5.306176 4.305544 2.458722 12 H 1.090366 2.633834 4.662941 5.012526 4.305544 13 H 3.455819 1.081691 2.735288 4.950229 6.018663 14 H 4.242042 2.735291 1.081691 3.714006 5.565110 15 H 4.662630 4.034828 1.081333 2.424772 4.753910 16 H 2.692749 1.081333 4.034827 5.614435 5.931074 17 S 4.095939 2.890212 2.890182 4.568722 5.806984 18 O 5.194204 3.420327 3.420281 5.571083 7.063787 19 O 4.091844 3.681062 3.680710 4.564229 5.405353 11 12 13 14 15 11 H 0.000000 12 H 2.492649 0.000000 13 H 5.565108 3.714007 0.000000 14 H 6.018666 4.950232 2.136835 0.000000 15 H 5.931074 5.614434 3.762742 1.796363 0.000000 16 H 4.753910 2.424773 1.796364 3.762744 5.115655 17 S 5.806979 4.568720 2.755285 2.755259 3.545840 18 O 7.063791 5.571102 2.850106 2.850062 3.990020 19 O 5.405527 4.564664 3.881409 3.881164 4.208709 16 17 18 19 16 H 0.000000 17 S 3.545875 0.000000 18 O 3.990082 1.406451 0.000000 19 O 4.209236 1.403737 2.650432 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7348028 0.6479716 0.6285303 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5087406671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.886035831093E-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 -0.000581554 0.000010466 -0.000846588 2 6 -0.000581454 -0.000010099 -0.000846533 3 6 -0.000256900 0.000002609 -0.000271329 4 6 0.000147711 -0.000010468 0.000436398 5 6 0.000147604 0.000010305 0.000436315 6 6 -0.000257113 -0.000002497 -0.000271459 7 6 -0.000912335 -0.000093861 -0.001499544 8 6 -0.000912130 0.000094477 -0.001499425 9 1 -0.000024504 0.000000526 -0.000031676 10 1 0.000043594 0.000002289 0.000079802 11 1 0.000043575 -0.000002318 0.000079788 12 1 -0.000024537 -0.000000514 -0.000031696 13 1 -0.000078769 -0.000025857 -0.000116959 14 1 -0.000078755 0.000025913 -0.000116941 15 1 -0.000083787 0.000013257 -0.000166763 16 1 -0.000083815 -0.000013196 -0.000166777 17 16 0.001593522 0.000000991 0.002598900 18 8 0.000400061 -0.000001040 0.000696982 19 8 0.001499585 -0.000000982 0.001537505 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598900 RMS 0.000644489 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 = 0.002805126 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 = 4.88528 # 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 -0.739321 0.744315 -0.744306 2 6 0 -0.739279 -0.744065 -0.744502 3 6 0 -1.871991 -1.416231 -0.085234 4 6 0 -2.890464 -0.729074 0.466487 5 6 0 -2.890498 0.728886 0.466691 6 6 0 -1.872061 1.416245 -0.084845 7 6 0 0.239451 1.476352 -1.305554 8 6 0 0.239543 -1.475899 -1.305928 9 1 0 -1.850248 -2.506335 -0.076651 10 1 0 -3.735767 -1.229507 0.937306 11 1 0 -3.735822 1.229149 0.937653 12 1 0 -1.850371 2.506347 -0.075961 13 1 0 1.069544 1.065858 -1.864494 14 1 0 1.069615 -1.065215 -1.864759 15 1 0 0.253456 -2.556828 -1.284443 16 1 0 0.253303 2.557276 -1.283788 17 16 0 1.927560 0.000016 0.550707 18 8 0 3.129232 0.000110 -0.179842 19 8 0 1.450997 -0.000586 1.871004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488380 0.000000 3 C 2.526911 1.472915 0.000000 4 C 2.874772 2.468667 1.346800 0.000000 5 C 2.468667 2.874773 2.437931 1.457960 0.000000 6 C 1.472915 2.526911 2.832476 2.437931 1.346800 7 C 1.344943 2.490571 3.783438 4.219053 3.673710 8 C 2.490571 1.344944 2.439720 3.673711 4.219054 9 H 3.499522 2.187664 1.090355 2.129720 3.441511 10 H 3.962636 3.470313 2.134037 1.089330 2.184322 11 H 3.470312 3.962637 3.393847 2.184322 1.089330 12 H 2.187664 3.499522 3.922649 3.441511 2.129720 13 H 2.151791 2.793214 4.240184 4.933246 4.607592 14 H 2.793217 2.151792 3.455860 4.607594 4.933250 15 H 3.489255 2.136157 2.693805 4.036171 4.873072 16 H 2.136158 3.489255 4.662850 4.873072 4.036171 17 S 3.056680 3.056674 4.104482 4.873605 4.873602 18 O 3.979719 3.979701 5.198770 6.098049 6.098055 19 O 3.491735 3.491553 4.107696 4.620784 4.620910 6 7 8 9 10 6 C 0.000000 7 C 2.439718 0.000000 8 C 3.783439 2.952251 0.000000 9 H 3.922649 4.662493 2.634416 0.000000 10 H 3.393847 5.306077 4.571203 2.492705 0.000000 11 H 2.134037 4.571202 5.306078 4.305583 2.458656 12 H 1.090354 2.634415 4.662493 5.012683 4.305583 13 H 3.455859 1.081653 2.731561 4.947943 6.017458 14 H 4.240188 2.731564 1.081653 3.714803 5.565092 15 H 4.662849 4.033259 1.081232 2.426289 4.755191 16 H 2.693805 1.081232 4.033259 5.614469 5.931751 17 S 4.104479 2.911182 2.911154 4.576812 5.808137 18 O 5.198788 3.434727 3.434672 5.575674 7.063157 19 O 4.107976 3.706711 3.706354 4.579340 5.411520 11 12 13 14 15 11 H 0.000000 12 H 2.492705 0.000000 13 H 5.565091 3.714803 0.000000 14 H 6.017461 4.947946 2.131073 0.000000 15 H 5.931751 5.614469 3.758499 1.796606 0.000000 16 H 4.755191 2.426290 1.796606 3.758501 5.114104 17 S 5.808132 4.576808 2.775861 2.775836 3.564807 18 O 7.063165 5.575703 2.866389 2.866337 4.003519 19 O 5.411698 4.579784 3.903428 3.903180 4.233830 16 17 18 19 16 H 0.000000 17 S 3.564840 0.000000 18 O 4.003594 1.406313 0.000000 19 O 4.234364 1.403673 2.649989 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7229823 0.6449326 0.6273278 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1999755242 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.914729484430E-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=6.29D-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 -0.000548944 0.000008722 -0.000799233 2 6 -0.000548837 -0.000008367 -0.000799165 3 6 -0.000247932 0.000005237 -0.000269096 4 6 0.000149343 -0.000011183 0.000406695 5 6 0.000149238 0.000011032 0.000406619 6 6 -0.000248142 -0.000005124 -0.000269224 7 6 -0.000831734 -0.000078917 -0.001352645 8 6 -0.000831505 0.000079493 -0.001352488 9 1 -0.000024451 0.000000815 -0.000032353 10 1 0.000043057 0.000002345 0.000074365 11 1 0.000043040 -0.000002373 0.000074354 12 1 -0.000024483 -0.000000804 -0.000032372 13 1 -0.000072858 -0.000021277 -0.000108757 14 1 -0.000072841 0.000021331 -0.000108736 15 1 -0.000075106 0.000010799 -0.000146209 16 1 -0.000075138 -0.000010744 -0.000146228 17 16 0.001400381 0.000001080 0.002358864 18 8 0.000364663 -0.000001055 0.000659357 19 8 0.001452249 -0.000001012 0.001436253 ------------------------------------------------------------------- Cartesian Forces: Max 0.002358864 RMS 0.000591619 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 = 0.002997227 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 = 5.12958 # 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 -0.744585 0.744331 -0.752034 2 6 0 -0.744542 -0.744077 -0.752229 3 6 0 -1.874300 -1.416295 -0.087927 4 6 0 -2.889105 -0.729097 0.470445 5 6 0 -2.889140 0.728908 0.470648 6 6 0 -1.874371 1.416310 -0.087539 7 6 0 0.231557 1.475664 -1.318453 8 6 0 0.231652 -1.475206 -1.318826 9 1 0 -1.853057 -2.506408 -0.080497 10 1 0 -3.731619 -1.229480 0.946280 11 1 0 -3.731676 1.229118 0.946626 12 1 0 -1.853183 2.506421 -0.079810 13 1 0 1.061376 1.063280 -1.876340 14 1 0 1.061449 -1.062630 -1.876602 15 1 0 0.245061 -2.556110 -1.300723 16 1 0 0.244905 2.556565 -1.300071 17 16 0 1.932489 0.000020 0.559101 18 8 0 3.131835 0.000102 -0.175088 19 8 0 1.461626 -0.000594 1.881421 --------------------------------------------------------------------- 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 2.874788 2.468664 1.346792 0.000000 5 C 2.468664 2.874789 2.437991 1.458005 0.000000 6 C 1.472931 2.526974 2.832605 2.437991 1.346792 7 C 1.344818 2.490107 3.783154 4.218965 3.673864 8 C 2.490107 1.344818 2.440003 3.673865 4.218966 9 H 3.499567 2.187656 1.090345 2.129733 3.441584 10 H 3.962647 3.470328 2.134038 1.089326 2.184327 11 H 3.470327 3.962647 3.393870 2.184326 1.089326 12 H 2.187656 3.499568 3.922782 3.441583 2.129733 13 H 2.151114 2.791327 4.238503 4.932171 4.607248 14 H 2.791330 2.151115 3.455873 4.607250 4.932175 15 H 3.489036 2.136264 2.694762 4.037079 4.873635 16 H 2.136265 3.489036 4.663039 4.873635 4.037079 17 S 3.072426 3.072420 4.112935 4.877216 4.877213 18 O 3.989157 3.989135 5.203380 6.099193 6.099203 19 O 3.515304 3.515118 4.124432 4.631460 4.631589 6 7 8 9 10 6 C 0.000000 7 C 2.440002 0.000000 8 C 3.783155 2.950870 0.000000 9 H 3.922782 4.662087 2.634928 0.000000 10 H 3.393870 5.305996 4.571498 2.492751 0.000000 11 H 2.134038 4.571497 5.305997 4.305618 2.458599 12 H 1.090345 2.634927 4.662086 5.012829 4.305618 13 H 3.455872 1.081618 2.728218 4.945871 6.016372 14 H 4.238506 2.728221 1.081618 3.715486 5.565070 15 H 4.663039 4.031836 1.081140 2.427657 4.756359 16 H 2.694762 1.081139 4.031836 5.614490 5.932366 17 S 4.112932 2.931877 2.931851 4.584935 5.808933 18 O 5.203404 3.449084 3.449019 5.580384 7.062318 19 O 4.124718 3.732507 3.732144 4.595144 5.417974 11 12 13 14 15 11 H 0.000000 12 H 2.492751 0.000000 13 H 5.565068 3.715486 0.000000 14 H 6.016376 4.945874 2.125910 0.000000 15 H 5.932366 5.614489 3.754689 1.796833 0.000000 16 H 4.756359 2.427658 1.796834 3.754691 5.112675 17 S 5.808926 4.584928 2.796557 2.796531 3.583317 18 O 7.062330 5.580423 2.882950 2.882889 4.016807 19 O 5.418156 4.595597 3.925913 3.925659 4.258724 16 17 18 19 16 H 0.000000 17 S 3.583348 0.000000 18 O 4.016896 1.406224 0.000000 19 O 4.259268 1.403654 2.649308 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7112784 0.6419081 0.6261123 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8917243780 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_2.chk" B after Tr= -0.000314 0.000000 -0.000502 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.941171423756E-02 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.44D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.64D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 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 -0.000515857 0.000007453 -0.000749958 2 6 -0.000515746 -0.000007109 -0.000749878 3 6 -0.000237114 0.000007424 -0.000261364 4 6 0.000147087 -0.000011670 0.000374513 5 6 0.000146988 0.000011532 0.000374444 6 6 -0.000237325 -0.000007313 -0.000261492 7 6 -0.000762275 -0.000065259 -0.001225458 8 6 -0.000762025 0.000065800 -0.001225267 9 1 -0.000023915 0.000001080 -0.000031942 10 1 0.000041880 0.000002369 0.000068552 11 1 0.000041863 -0.000002395 0.000068542 12 1 -0.000023947 -0.000001069 -0.000031961 13 1 -0.000067667 -0.000017363 -0.000101343 14 1 -0.000067647 0.000017414 -0.000101320 15 1 -0.000067984 0.000008726 -0.000129135 16 1 -0.000068019 -0.000008676 -0.000129159 17 16 0.001245726 0.000001163 0.002156903 18 8 0.000329239 -0.000001067 0.000614639 19 8 0.001396739 -0.000001040 0.001340684 ------------------------------------------------------------------- Cartesian Forces: Max 0.002156903 RMS 0.000545015 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 = 0.003248540 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.37389 # 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 -0.749923 0.744343 -0.759871 2 6 0 -0.749879 -0.744086 -0.760066 3 6 0 -1.876662 -1.416350 -0.090745 4 6 0 -2.887686 -0.729118 0.474383 5 6 0 -2.887722 0.728927 0.474585 6 6 0 -1.876735 1.416366 -0.090359 7 6 0 0.223702 1.475056 -1.331139 8 6 0 0.223799 -1.474592 -1.331509 9 1 0 -1.855991 -2.506473 -0.084560 10 1 0 -3.727350 -1.229457 0.955267 11 1 0 -3.727409 1.229091 0.955612 12 1 0 -1.856121 2.506489 -0.083876 13 1 0 1.053132 1.060983 -1.888288 14 1 0 1.053208 -1.060327 -1.888548 15 1 0 0.236791 -2.555462 -1.316354 16 1 0 0.236630 2.555923 -1.315705 17 16 0 1.937273 0.000025 0.567431 18 8 0 3.134367 0.000093 -0.170322 19 8 0 1.472656 -0.000603 1.891973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488429 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 2.832716 2.438044 1.346785 7 C 1.344706 2.489694 3.782900 4.218889 3.674004 8 C 2.489694 1.344706 2.440250 3.674005 4.218891 9 H 3.499606 2.187647 1.090337 2.129743 3.441647 10 H 3.962658 3.470344 2.134038 1.089323 2.184330 11 H 3.470344 3.962659 3.393890 2.184330 1.089323 12 H 2.187647 3.499606 3.922898 3.441646 2.129743 13 H 2.150487 2.789625 4.236983 4.931199 4.606926 14 H 2.789628 2.150488 3.455862 4.606928 4.931202 15 H 3.488838 2.136365 2.695621 4.037899 4.874142 16 H 2.136366 3.488838 4.663204 4.874142 4.037899 17 S 3.088165 3.088160 4.121336 4.880629 4.880625 18 O 3.998648 3.998621 5.207980 6.100206 6.100218 19 O 3.539362 3.539172 4.141671 4.642508 4.642639 6 7 8 9 10 6 C 0.000000 7 C 2.440249 0.000000 8 C 3.782900 2.949648 0.000000 9 H 3.922899 4.661723 2.635372 0.000000 10 H 3.393890 5.305926 4.571763 2.492789 0.000000 11 H 2.134038 4.571762 5.305928 4.305648 2.458548 12 H 1.090337 2.635371 4.661722 5.012962 4.305648 13 H 3.455860 1.081585 2.725240 4.944004 6.015391 14 H 4.236987 2.725243 1.081585 3.716066 5.565036 15 H 4.663204 4.030567 1.081054 2.428878 4.757411 16 H 2.695621 1.081054 4.030566 5.614502 5.932921 17 S 4.121331 2.952391 2.952366 4.593090 5.809475 18 O 5.208010 3.463378 3.463302 5.585150 7.061297 19 O 4.141963 3.758445 3.758075 4.611503 5.424718 11 12 13 14 15 11 H 0.000000 12 H 2.492789 0.000000 13 H 5.565034 3.716066 0.000000 14 H 6.015395 4.944007 2.121309 0.000000 15 H 5.932921 5.614501 3.751292 1.797045 0.000000 16 H 4.757412 2.428879 1.797046 3.751294 5.111385 17 S 5.809467 4.593081 2.817426 2.817401 3.601499 18 O 7.061313 5.585200 2.899730 2.899658 4.029913 19 O 5.424905 4.611967 3.948840 3.948581 4.283460 16 17 18 19 16 H 0.000000 17 S 3.601528 0.000000 18 O 4.030018 1.406170 0.000000 19 O 4.284015 1.403667 2.648461 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6996960 0.6388961 0.6248810 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5841206851 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.965592371807E-02 A.U. after 11 cycles NFock= 10 Conv=0.69D-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=7.98D-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 -0.000483220 0.000006564 -0.000700383 2 6 -0.000483099 -0.000006231 -0.000700289 3 6 -0.000224956 0.000009102 -0.000249717 4 6 0.000141648 -0.000011898 0.000341208 5 6 0.000141549 0.000011773 0.000341142 6 6 -0.000225163 -0.000008994 -0.000249844 7 6 -0.000702255 -0.000053570 -0.001115355 8 6 -0.000701991 0.000054077 -0.001115142 9 1 -0.000022995 0.000001290 -0.000030716 10 1 0.000040175 0.000002364 0.000062601 11 1 0.000040161 -0.000002385 0.000062591 12 1 -0.000023023 -0.000001280 -0.000030730 13 1 -0.000063154 -0.000014115 -0.000094710 14 1 -0.000063132 0.000014161 -0.000094684 15 1 -0.000062067 0.000007040 -0.000114936 16 1 -0.000062099 -0.000006994 -0.000114959 17 16 0.001122886 0.000001241 0.001986824 18 8 0.000294385 -0.000001076 0.000565688 19 8 0.001336348 -0.000001071 0.001251409 ------------------------------------------------------------------- Cartesian Forces: Max 0.001986824 RMS 0.000503811 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 = 0.003517459 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 = 5.61820 # 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 -0.755312 0.744353 -0.767769 2 6 0 -0.755266 -0.744092 -0.767962 3 6 0 -1.879058 -1.416396 -0.093645 4 6 0 -2.886239 -0.729136 0.478254 5 6 0 -2.886276 0.728944 0.478456 6 6 0 -1.879134 1.416414 -0.093259 7 6 0 0.215863 1.474524 -1.343646 8 6 0 0.215963 -1.474054 -1.344013 9 1 0 -1.859004 -2.506531 -0.088744 10 1 0 -3.723019 -1.229436 0.964171 11 1 0 -3.723080 1.229067 0.964514 12 1 0 -1.859138 2.506548 -0.088062 13 1 0 1.044794 1.058940 -1.900355 14 1 0 1.044872 -1.058278 -1.900611 15 1 0 0.228598 -2.554883 -1.331443 16 1 0 0.228432 2.555350 -1.330798 17 16 0 1.941967 0.000031 0.575738 18 8 0 3.136803 0.000084 -0.165610 19 8 0 1.484027 -0.000612 1.902641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488445 0.000000 3 C 2.527071 1.472958 0.000000 4 C 2.874821 2.468669 1.346777 0.000000 5 C 2.468668 2.874822 2.438088 1.458080 0.000000 6 C 1.472958 2.527071 2.832810 2.438088 1.346777 7 C 1.344605 2.489329 3.782673 4.218824 3.674127 8 C 2.489330 1.344606 2.440463 3.674128 4.218825 9 H 3.499637 2.187639 1.090330 2.129749 3.441701 10 H 3.962669 3.470361 2.134038 1.089319 2.184333 11 H 3.470360 3.962670 3.393905 2.184333 1.089319 12 H 2.187638 3.499637 3.922999 3.441700 2.129749 13 H 2.149906 2.788091 4.235611 4.930316 4.606620 14 H 2.788095 2.149907 3.455828 4.606622 4.930319 15 H 3.488663 2.136460 2.696389 4.038634 4.874597 16 H 2.136461 3.488662 4.663350 4.874597 4.038635 17 S 3.103923 3.103919 4.129718 4.883929 4.883924 18 O 4.008128 4.008095 5.212529 6.101095 6.101110 19 O 3.563804 3.563610 4.159320 4.653907 4.654042 6 7 8 9 10 6 C 0.000000 7 C 2.440462 0.000000 8 C 3.782674 2.948578 0.000000 9 H 3.922999 4.661400 2.635753 0.000000 10 H 3.393905 5.305866 4.571994 2.492821 0.000000 11 H 2.134039 4.571994 5.305867 4.305674 2.458503 12 H 1.090330 2.635752 4.661400 5.013078 4.305673 13 H 3.455826 1.081555 2.722597 4.942323 6.014500 14 H 4.235614 2.722600 1.081555 3.716556 5.564985 15 H 4.663350 4.029446 1.080976 2.429963 4.758354 16 H 2.696389 1.080975 4.029445 5.614510 5.933419 17 S 4.129711 2.972810 2.972786 4.601278 5.809865 18 O 5.212567 3.477590 3.477502 5.589912 7.060120 19 O 4.159619 3.784527 3.784148 4.628293 5.431764 11 12 13 14 15 11 H 0.000000 12 H 2.492821 0.000000 13 H 5.564983 3.716556 0.000000 14 H 6.014504 4.942326 2.117218 0.000000 15 H 5.933419 5.614509 3.748273 1.797243 0.000000 16 H 4.758355 2.429964 1.797243 3.748275 5.110233 17 S 5.809857 4.601266 2.838528 2.838503 3.619469 18 O 7.060140 5.589973 2.916679 2.916596 4.042855 19 O 5.431957 4.628769 3.972198 3.971931 4.308097 16 17 18 19 16 H 0.000000 17 S 3.619494 0.000000 18 O 4.042978 1.406141 0.000000 19 O 4.308665 1.403703 2.647515 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882388 0.6358939 0.6236311 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2772437832 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.988197479694E-02 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-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 -0.000451732 0.000005945 -0.000651872 2 6 -0.000451614 -0.000005628 -0.000651774 3 6 -0.000211960 0.000010280 -0.000235609 4 6 0.000133761 -0.000011849 0.000307966 5 6 0.000133668 0.000011739 0.000307903 6 6 -0.000212165 -0.000010173 -0.000235730 7 6 -0.000650211 -0.000043929 -0.001019863 8 6 -0.000649928 0.000044406 -0.001019624 9 1 -0.000021801 0.000001433 -0.000028942 10 1 0.000038085 0.000002325 0.000056728 11 1 0.000038070 -0.000002347 0.000056720 12 1 -0.000021831 -0.000001422 -0.000028961 13 1 -0.000059253 -0.000011459 -0.000088803 14 1 -0.000059231 0.000011506 -0.000088779 15 1 -0.000057091 0.000005694 -0.000103077 16 1 -0.000057128 -0.000005652 -0.000103107 17 16 0.001025574 0.000001316 0.001842868 18 8 0.000260770 -0.000001087 0.000515089 19 8 0.001274017 -0.000001099 0.001168866 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842868 RMS 0.000467301 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 = 0.003771668 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 = 5.86251 # 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 -0.760733 0.744361 -0.775685 2 6 0 -0.760686 -0.744096 -0.775878 3 6 0 -1.881474 -1.416435 -0.096586 4 6 0 -2.884792 -0.729152 0.482018 5 6 0 -2.884831 0.728959 0.482218 6 6 0 -1.881552 1.416454 -0.096203 7 6 0 0.208024 1.474061 -1.356003 8 6 0 0.208128 -1.473585 -1.356367 9 1 0 -1.862055 -2.506580 -0.092966 10 1 0 -3.718679 -1.229418 0.972910 11 1 0 -3.718741 1.229045 0.973253 12 1 0 -1.862193 2.506598 -0.092286 13 1 0 1.036342 1.057124 -1.912556 14 1 0 1.036425 -1.056455 -1.912808 15 1 0 0.220447 -2.554369 -1.346083 16 1 0 0.220276 2.554843 -1.345443 17 16 0 1.946619 0.000037 0.584058 18 8 0 3.139123 0.000074 -0.161011 19 8 0 1.495688 -0.000623 1.913411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488458 0.000000 3 C 2.527108 1.472971 0.000000 4 C 2.874837 2.468674 1.346769 0.000000 5 C 2.468674 2.874837 2.438125 1.458111 0.000000 6 C 1.472970 2.527109 2.832889 2.438125 1.346769 7 C 1.344515 2.489009 3.782473 4.218765 3.674233 8 C 2.489009 1.344515 2.440645 3.674234 4.218766 9 H 3.499662 2.187631 1.090323 2.129753 3.441746 10 H 3.962680 3.470377 2.134038 1.089315 2.184335 11 H 3.470377 3.962681 3.393917 2.184335 1.089315 12 H 2.187631 3.499662 3.923083 3.441746 2.129752 13 H 2.149366 2.786708 4.234370 4.929509 4.606326 14 H 2.786712 2.149368 3.455775 4.606328 4.929513 15 H 3.488508 2.136549 2.697074 4.039292 4.875006 16 H 2.136550 3.488508 4.663479 4.875006 4.039292 17 S 3.119723 3.119721 4.138111 4.887194 4.887188 18 O 4.017545 4.017506 5.216996 6.101870 6.101888 19 O 3.588548 3.588349 4.177301 4.665646 4.665785 6 7 8 9 10 6 C 0.000000 7 C 2.440644 0.000000 8 C 3.782473 2.947646 0.000000 9 H 3.923083 4.661115 2.636080 0.000000 10 H 3.393917 5.305811 4.572194 2.492847 0.000000 11 H 2.134038 4.572193 5.305812 4.305694 2.458463 12 H 1.090323 2.636079 4.661114 5.013178 4.305694 13 H 3.455773 1.081526 2.720252 4.940809 6.013686 14 H 4.234374 2.720256 1.081526 3.716970 5.564916 15 H 4.663479 4.028461 1.080903 2.430926 4.759195 16 H 2.697075 1.080903 4.028461 5.614516 5.933865 17 S 4.138102 2.993208 2.993186 4.609499 5.810195 18 O 5.217041 3.491703 3.491601 5.594615 7.058815 19 O 4.177608 3.810754 3.810365 4.645407 5.439127 11 12 13 14 15 11 H 0.000000 12 H 2.492847 0.000000 13 H 5.564914 3.716970 0.000000 14 H 6.013689 4.940813 2.113579 0.000000 15 H 5.933864 5.614516 3.745591 1.797426 0.000000 16 H 4.759196 2.430927 1.797427 3.745594 5.109211 17 S 5.810184 4.609484 2.859916 2.859890 3.637321 18 O 7.058841 5.594690 2.933761 2.933664 4.055643 19 O 5.439325 4.645896 3.995980 3.995705 4.332686 16 17 18 19 16 H 0.000000 17 S 3.637343 0.000000 18 O 4.055785 1.406127 0.000000 19 O 4.333268 1.403752 2.646527 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6769110 0.6328983 0.6223599 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9711373053 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100917231188E-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=6.42D-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 -0.000421889 0.000005560 -0.000605502 2 6 -0.000421779 -0.000005258 -0.000605409 3 6 -0.000198709 0.000011014 -0.000220340 4 6 0.000124221 -0.000011570 0.000275806 5 6 0.000124131 0.000011472 0.000275747 6 6 -0.000198913 -0.000010911 -0.000220462 7 6 -0.000604924 -0.000036146 -0.000936785 8 6 -0.000604612 0.000036602 -0.000936501 9 1 -0.000020433 0.000001507 -0.000026866 10 1 0.000035740 0.000002262 0.000051098 11 1 0.000035725 -0.000002284 0.000051090 12 1 -0.000020468 -0.000001498 -0.000026887 13 1 -0.000055886 -0.000009306 -0.000083535 14 1 -0.000055861 0.000009353 -0.000083507 15 1 -0.000052863 0.000004630 -0.000093109 16 1 -0.000052910 -0.000004592 -0.000093148 17 16 0.000948266 0.000001395 0.001720048 18 8 0.000228902 -0.000001101 0.000465113 19 8 0.001212261 -0.000001131 0.001093151 ------------------------------------------------------------------- Cartesian Forces: Max 0.001720048 RMS 0.000434922 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 = 0.003993104 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 = 6.10682 # 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 -0.766172 0.744368 -0.783587 2 6 0 -0.766123 -0.744099 -0.783778 3 6 0 -1.883897 -1.416467 -0.099540 4 6 0 -2.883371 -0.729167 0.485641 5 6 0 -2.883411 0.728972 0.485841 6 6 0 -1.883978 1.416487 -0.099158 7 6 0 0.200170 1.473660 -1.368237 8 6 0 0.200278 -1.473177 -1.368597 9 1 0 -1.865110 -2.506620 -0.097158 10 1 0 -3.714374 -1.229402 0.981420 11 1 0 -3.714439 1.229025 0.981761 12 1 0 -1.865254 2.506640 -0.096481 13 1 0 1.027763 1.055508 -1.924905 14 1 0 1.027850 -1.054832 -1.925152 15 1 0 0.212311 -2.553914 -1.360348 16 1 0 0.212132 2.554395 -1.359714 17 16 0 1.951269 0.000044 0.592419 18 8 0 3.141311 0.000062 -0.156568 19 8 0 1.507603 -0.000635 1.924271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488466 0.000000 3 C 2.527139 1.472983 0.000000 4 C 2.874852 2.468681 1.346762 0.000000 5 C 2.468681 2.874852 2.438156 1.458138 0.000000 6 C 1.472982 2.527140 2.832954 2.438156 1.346762 7 C 1.344433 2.488728 3.782295 4.218712 3.674321 8 C 2.488728 1.344433 2.440800 3.674322 4.218713 9 H 3.499681 2.187625 1.090318 2.129753 3.441784 10 H 3.962690 3.470393 2.134038 1.089311 2.184337 11 H 3.470393 3.962691 3.393925 2.184336 1.089311 12 H 2.187624 3.499681 3.923153 3.441784 2.129753 13 H 2.148865 2.785460 4.233247 4.928770 4.606040 14 H 2.785463 2.148867 3.455706 4.606042 4.928773 15 H 3.488373 2.136632 2.697686 4.039879 4.875371 16 H 2.136633 3.488373 4.663595 4.875372 4.039880 17 S 3.135585 3.135584 4.146542 4.890490 4.890483 18 O 4.026856 4.026811 5.221352 6.102540 6.102563 19 O 3.613528 3.613323 4.195553 4.677721 4.677864 6 7 8 9 10 6 C 0.000000 7 C 2.440799 0.000000 8 C 3.782295 2.946837 0.000000 9 H 3.923153 4.660863 2.636359 0.000000 10 H 3.393925 5.305760 4.572364 2.492869 0.000000 11 H 2.134038 4.572363 5.305760 4.305709 2.458427 12 H 1.090317 2.636358 4.660863 5.013260 4.305709 13 H 3.455705 1.081500 2.718173 4.939447 6.012937 14 H 4.233251 2.718176 1.081499 3.717320 5.564829 15 H 4.663594 4.027600 1.080835 2.431782 4.759944 16 H 2.697686 1.080835 4.027599 5.614521 5.934263 17 S 4.146529 3.013645 3.013625 4.617752 5.810540 18 O 5.221406 3.505701 3.505585 5.599218 7.057409 19 O 4.195870 3.837126 3.836725 4.662760 5.446823 11 12 13 14 15 11 H 0.000000 12 H 2.492869 0.000000 13 H 5.564827 3.717320 0.000000 14 H 6.012941 4.939450 2.110341 0.000000 15 H 5.934263 5.614521 3.743210 1.797596 0.000000 16 H 4.759945 2.431783 1.797597 3.743212 5.108309 17 S 5.810527 4.617732 2.881629 2.881602 3.655131 18 O 7.057440 5.599306 2.950943 2.950832 4.068283 19 O 5.447028 4.663264 4.020179 4.019895 4.357264 16 17 18 19 16 H 0.000000 17 S 3.655150 0.000000 18 O 4.068447 1.406123 0.000000 19 O 4.357864 1.403806 2.645542 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6657174 0.6299064 0.6210647 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6658352305 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102868683298E-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 -0.000394053 0.000005335 -0.000562036 2 6 -0.000393927 -0.000005040 -0.000561922 3 6 -0.000185708 0.000011380 -0.000204993 4 6 0.000113759 -0.000011115 0.000245527 5 6 0.000113669 0.000011025 0.000245469 6 6 -0.000185915 -0.000011282 -0.000205120 7 6 -0.000565362 -0.000029943 -0.000864242 8 6 -0.000565027 0.000030376 -0.000863932 9 1 -0.000019002 0.000001522 -0.000024682 10 1 0.000033264 0.000002180 0.000045829 11 1 0.000033249 -0.000002199 0.000045821 12 1 -0.000019033 -0.000001514 -0.000024700 13 1 -0.000052968 -0.000007564 -0.000078806 14 1 -0.000052940 0.000007608 -0.000078775 15 1 -0.000049240 0.000003791 -0.000084665 16 1 -0.000049284 -0.000003754 -0.000084704 17 16 0.000886174 0.000001477 0.001614118 18 8 0.000199308 -0.000001116 0.000417527 19 8 0.001153035 -0.000001167 0.001024284 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614118 RMS 0.000406209 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 = 0.004167210 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 = 6.35113 # 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 -0.771619 0.744372 -0.791449 2 6 0 -0.771568 -0.744099 -0.791638 3 6 0 -1.886318 -1.416492 -0.102484 4 6 0 -2.881996 -0.729179 0.489101 5 6 0 -2.882038 0.728983 0.489300 6 6 0 -1.886402 1.416514 -0.102104 7 6 0 0.192292 1.473313 -1.380363 8 6 0 0.192405 -1.472824 -1.380718 9 1 0 -1.868145 -2.506652 -0.101273 10 1 0 -3.710144 -1.229387 0.989653 11 1 0 -3.710211 1.229007 0.989993 12 1 0 -1.868293 2.506674 -0.100600 13 1 0 1.019047 1.054070 -1.937407 14 1 0 1.019138 -1.053387 -1.937648 15 1 0 0.204169 -2.553513 -1.374294 16 1 0 0.203983 2.554000 -1.373667 17 16 0 1.955946 0.000053 0.600839 18 8 0 3.143357 0.000050 -0.152310 19 8 0 1.519744 -0.000647 1.935212 --------------------------------------------------------------------- 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 2.468689 1.346754 0.000000 5 C 2.468688 2.874867 2.438182 1.458163 0.000000 6 C 1.472994 2.527165 2.833006 2.438182 1.346755 7 C 1.344358 2.488481 3.782138 4.218662 3.674393 8 C 2.488482 1.344358 2.440930 3.674394 4.218663 9 H 3.499696 2.187619 1.090312 2.129753 3.441815 10 H 3.962699 3.470408 2.134037 1.089307 2.184337 11 H 3.470408 3.962699 3.393930 2.184337 1.089307 12 H 2.187619 3.499696 3.923208 3.441815 2.129752 13 H 2.148398 2.784331 4.232229 4.928088 4.605762 14 H 2.784335 2.148400 3.455625 4.605765 4.928092 15 H 3.488255 2.136710 2.698232 4.040403 4.875699 16 H 2.136710 3.488254 4.663698 4.875699 4.040403 17 S 3.151522 3.151522 4.155028 4.893869 4.893860 18 O 4.036031 4.035980 5.225581 6.103119 6.103145 19 O 3.638692 3.638481 4.214033 4.690129 4.690277 6 7 8 9 10 6 C 0.000000 7 C 2.440930 0.000000 8 C 3.782138 2.946137 0.000000 9 H 3.923209 4.660643 2.636597 0.000000 10 H 3.393930 5.305711 4.572506 2.492888 0.000000 11 H 2.134037 4.572505 5.305712 4.305720 2.458394 12 H 1.090312 2.636596 4.660642 5.013326 4.305720 13 H 3.455623 1.081474 2.716328 4.938219 6.012246 14 H 4.232233 2.716331 1.081474 3.717614 5.564726 15 H 4.663697 4.026848 1.080772 2.432543 4.760610 16 H 2.698232 1.080771 4.026848 5.614526 5.934618 17 S 4.155013 3.034161 3.034141 4.626035 5.810962 18 O 5.225644 3.519574 3.519441 5.603687 7.055924 19 O 4.214360 3.863641 3.863227 4.680290 5.454870 11 12 13 14 15 11 H 0.000000 12 H 2.492888 0.000000 13 H 5.564724 3.717614 0.000000 14 H 6.012250 4.938222 2.107457 0.000000 15 H 5.934618 5.614525 3.741093 1.797754 0.000000 16 H 4.760611 2.432544 1.797755 3.741096 5.107514 17 S 5.810947 4.626011 2.903692 2.903663 3.672952 18 O 7.055961 5.603791 2.968201 2.968074 4.080778 19 O 5.455082 4.680810 4.044787 4.044491 4.381859 16 17 18 19 16 H 0.000000 17 S 3.672969 0.000000 18 O 4.080967 1.406121 0.000000 19 O 4.382480 1.403860 2.644592 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6546642 0.6269162 0.6197431 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3613777142 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104689752922E-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 -0.000368461 0.000005223 -0.000522002 2 6 -0.000368332 -0.000004941 -0.000521879 3 6 -0.000173330 0.000011465 -0.000190263 4 6 0.000102966 -0.000010529 0.000217614 5 6 0.000102879 0.000010450 0.000217557 6 6 -0.000173539 -0.000011371 -0.000190392 7 6 -0.000530646 -0.000025029 -0.000800646 8 6 -0.000530293 0.000025440 -0.000800312 9 1 -0.000017581 0.000001493 -0.000022533 10 1 0.000030773 0.000002083 0.000041009 11 1 0.000030760 -0.000002100 0.000041003 12 1 -0.000017612 -0.000001485 -0.000022551 13 1 -0.000050433 -0.000006152 -0.000074536 14 1 -0.000050403 0.000006194 -0.000074503 15 1 -0.000046102 0.000003125 -0.000077454 16 1 -0.000046148 -0.000003091 -0.000077496 17 16 0.000835508 0.000001565 0.001521770 18 8 0.000172277 -0.000001134 0.000373609 19 8 0.001097716 -0.000001207 0.000962004 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521770 RMS 0.000380763 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 = 0.004295850 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 = 6.59544 # 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 -0.777065 0.744376 -0.799253 2 6 0 -0.777012 -0.744098 -0.799440 3 6 0 -1.888732 -1.416512 -0.105404 4 6 0 -2.880685 -0.729191 0.492381 5 6 0 -2.880728 0.728993 0.492579 6 6 0 -1.888819 1.416535 -0.105025 7 6 0 0.184384 1.473014 -1.392392 8 6 0 0.184502 -1.472519 -1.392742 9 1 0 -1.871140 -2.506677 -0.105281 10 1 0 -3.706017 -1.229374 0.997578 11 1 0 -3.706086 1.228990 0.997916 12 1 0 -1.871294 2.506701 -0.104610 13 1 0 1.010188 1.052789 -1.950061 14 1 0 1.010284 -1.052099 -1.950296 15 1 0 0.196013 -2.553160 -1.387962 16 1 0 0.195818 2.553654 -1.387343 17 16 0 1.960671 0.000062 0.609329 18 8 0 3.145255 0.000037 -0.148255 19 8 0 1.532092 -0.000662 1.946224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527185 1.473007 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 2.833047 2.438203 1.346747 7 C 1.344289 2.488265 3.781998 4.218616 3.674452 8 C 2.488265 1.344289 2.441040 3.674452 4.218617 9 H 3.499706 2.187615 1.090307 2.129750 3.441840 10 H 3.962707 3.470423 2.134037 1.089302 2.184337 11 H 3.470423 3.962707 3.393932 2.184337 1.089302 12 H 2.187614 3.499706 3.923252 3.441840 2.129750 13 H 2.147965 2.783310 4.231305 4.927461 4.605492 14 H 2.783314 2.147966 3.455534 4.605495 4.927464 15 H 3.488151 2.136782 2.698719 4.040869 4.875992 16 H 2.136782 3.488151 4.663789 4.875992 4.040869 17 S 3.167540 3.167541 4.163584 4.897369 4.897358 18 O 4.045050 4.044992 5.229672 6.103617 6.103648 19 O 3.664004 3.663786 4.232711 4.702873 4.703026 6 7 8 9 10 6 C 0.000000 7 C 2.441039 0.000000 8 C 3.781998 2.945534 0.000000 9 H 3.923252 4.660448 2.636798 0.000000 10 H 3.393932 5.305664 4.572624 2.492904 0.000000 11 H 2.134037 4.572623 5.305665 4.305726 2.458364 12 H 1.090307 2.636798 4.660448 5.013378 4.305726 13 H 3.455533 1.081451 2.714691 4.937111 6.011608 14 H 4.231309 2.714694 1.081451 3.717860 5.564610 15 H 4.663789 4.026194 1.080713 2.433219 4.761202 16 H 2.698720 1.080712 4.026193 5.614530 5.934935 17 S 4.163565 3.054779 3.054761 4.634349 5.811506 18 O 5.229746 3.533312 3.533161 5.608002 7.054382 19 O 4.233048 3.890295 3.889866 4.697954 5.463281 11 12 13 14 15 11 H 0.000000 12 H 2.492904 0.000000 13 H 5.564608 3.717860 0.000000 14 H 6.011612 4.937115 2.104889 0.000000 15 H 5.934935 5.614530 3.739212 1.797899 0.000000 16 H 4.761203 2.433220 1.797900 3.739215 5.106814 17 S 5.811489 4.634319 2.926112 2.926083 3.690818 18 O 7.054425 5.608122 2.985516 2.985371 4.093131 19 O 5.463500 4.698492 4.069789 4.069480 4.406489 16 17 18 19 16 H 0.000000 17 S 3.690832 0.000000 18 O 4.093346 1.406120 0.000000 19 O 4.407134 1.403912 2.643698 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6437584 0.6239259 0.6183930 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0578218428 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106394820394E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-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=1.17D-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 -0.000345223 0.000005184 -0.000485652 2 6 -0.000345091 -0.000004912 -0.000485518 3 6 -0.000161865 0.000011344 -0.000176644 4 6 0.000092337 -0.000009861 0.000192363 5 6 0.000092251 0.000009791 0.000192306 6 6 -0.000162074 -0.000011253 -0.000176775 7 6 -0.000500080 -0.000021145 -0.000744713 8 6 -0.000499708 0.000021535 -0.000744355 9 1 -0.000016230 0.000001436 -0.000020514 10 1 0.000028361 0.000001979 0.000036680 11 1 0.000028348 -0.000001994 0.000036673 12 1 -0.000016261 -0.000001428 -0.000020532 13 1 -0.000048212 -0.000005008 -0.000070650 14 1 -0.000048181 0.000005048 -0.000070615 15 1 -0.000043362 0.000002598 -0.000071253 16 1 -0.000043411 -0.000002565 -0.000071299 17 16 0.000793318 0.000001663 0.001440423 18 8 0.000147969 -0.000001159 0.000334121 19 8 0.001047111 -0.000001252 0.000905955 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440423 RMS 0.000358233 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 = 0.004382465 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 = 6.83975 # 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 -0.782506 0.744377 -0.806987 2 6 0 -0.782450 -0.744096 -0.807172 3 6 0 -1.891136 -1.416527 -0.108290 4 6 0 -2.879449 -0.729201 0.495474 5 6 0 -2.879493 0.729002 0.495672 6 6 0 -1.891227 1.416552 -0.107914 7 6 0 0.176445 1.472758 -1.404331 8 6 0 0.176569 -1.472256 -1.404674 9 1 0 -1.874088 -2.506695 -0.109163 10 1 0 -3.702012 -1.229362 1.005178 11 1 0 -3.702084 1.228975 1.005515 12 1 0 -1.874247 2.506721 -0.108496 13 1 0 1.001187 1.051649 -1.962859 14 1 0 1.001290 -1.050951 -1.963087 15 1 0 0.187835 -2.552849 -1.401380 16 1 0 0.187630 2.553350 -1.400770 17 16 0 1.965456 0.000073 0.617893 18 8 0 3.147006 0.000023 -0.144408 19 8 0 1.544635 -0.000678 1.957299 --------------------------------------------------------------------- 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 2.874893 2.438219 1.458203 0.000000 6 C 1.473018 2.527201 2.833078 2.438219 1.346740 7 C 1.344226 2.488075 3.781875 4.218574 3.674498 8 C 2.488076 1.344226 2.441132 3.674499 4.218574 9 H 3.499711 2.187611 1.090302 2.129747 3.441860 10 H 3.962714 3.470437 2.134036 1.089297 2.184336 11 H 3.470437 3.962714 3.393931 2.184335 1.089297 12 H 2.187611 3.499711 3.923284 3.441860 2.129747 13 H 2.147561 2.782387 4.230467 4.926882 4.605231 14 H 2.782391 2.147563 3.455437 4.605234 4.926886 15 H 3.488061 2.136849 2.699154 4.041284 4.876254 16 H 2.136850 3.488061 4.663871 4.876254 4.041285 17 S 3.183641 3.183644 4.172218 4.901013 4.901000 18 O 4.053905 4.053837 5.233622 6.104046 6.104081 19 O 3.689440 3.689214 4.251566 4.715951 4.716110 6 7 8 9 10 6 C 0.000000 7 C 2.441131 0.000000 8 C 3.781875 2.945014 0.000000 9 H 3.923284 4.660277 2.636969 0.000000 10 H 3.393932 5.305620 4.572721 2.492918 0.000000 11 H 2.134037 4.572720 5.305621 4.305729 2.458337 12 H 1.090302 2.636969 4.660277 5.013416 4.305729 13 H 3.455436 1.081428 2.713238 4.936112 6.011018 14 H 4.230471 2.713242 1.081428 3.718067 5.564483 15 H 4.663871 4.025624 1.080657 2.433820 4.761727 16 H 2.699155 1.080656 4.025623 5.614534 5.935218 17 S 4.172195 3.075508 3.075491 4.642692 5.812202 18 O 5.233706 3.546912 3.546741 5.612153 7.052800 19 O 4.251917 3.917079 3.916633 4.715724 5.472066 11 12 13 14 15 11 H 0.000000 12 H 2.492918 0.000000 13 H 5.564481 3.718067 0.000000 14 H 6.011022 4.936117 2.102600 0.000000 15 H 5.935217 5.614533 3.737540 1.798033 0.000000 16 H 4.761728 2.433821 1.798034 3.737543 5.106200 17 S 5.812182 4.642655 2.948882 2.948851 3.708748 18 O 7.052849 5.612291 3.002869 3.002705 4.105342 19 O 5.472294 4.716282 4.095164 4.094841 4.431164 16 17 18 19 16 H 0.000000 17 S 3.708759 0.000000 18 O 4.105586 1.406116 0.000000 19 O 4.431834 1.403959 2.642871 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6330079 0.6209348 0.6170129 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7552443731 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.107997001147E-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 -0.000324342 0.000005192 -0.000453017 2 6 -0.000324208 -0.000004927 -0.000452876 3 6 -0.000151486 0.000011085 -0.000164388 4 6 0.000082241 -0.000009177 0.000169877 5 6 0.000082156 0.000009115 0.000169818 6 6 -0.000151694 -0.000010998 -0.000164520 7 6 -0.000473059 -0.000018089 -0.000695399 8 6 -0.000472669 0.000018460 -0.000695016 9 1 -0.000014990 0.000001362 -0.000018690 10 1 0.000026084 0.000001872 0.000032839 11 1 0.000026071 -0.000001886 0.000032833 12 1 -0.000015021 -0.000001355 -0.000018709 13 1 -0.000046261 -0.000004076 -0.000067089 14 1 -0.000046227 0.000004115 -0.000067052 15 1 -0.000040952 0.000002173 -0.000065879 16 1 -0.000041003 -0.000002143 -0.000065927 17 16 0.000757416 0.000001769 0.001368208 18 8 0.000126395 -0.000001188 0.000299371 19 8 0.001001549 -0.000001303 0.000855616 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368208 RMS 0.000338297 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 = 0.004438796 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 = 7.08406 # 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 -0.787940 0.744378 -0.814645 2 6 0 -0.787881 -0.744092 -0.814828 3 6 0 -1.893532 -1.416537 -0.111142 4 6 0 -2.878294 -0.729210 0.498380 5 6 0 -2.878340 0.729010 0.498576 6 6 0 -1.893626 1.416563 -0.110768 7 6 0 0.168475 1.472537 -1.416180 8 6 0 0.168606 -1.472029 -1.416516 9 1 0 -1.876983 -2.506707 -0.112917 10 1 0 -3.698141 -1.229351 1.012450 11 1 0 -3.698215 1.228960 1.012786 12 1 0 -1.877149 2.506735 -0.112254 13 1 0 0.992051 1.050632 -1.975788 14 1 0 0.992161 -1.049927 -1.976007 15 1 0 0.179635 -2.552576 -1.414568 16 1 0 0.179420 2.553084 -1.413969 17 16 0 1.970305 0.000085 0.626527 18 8 0 3.148613 0.000007 -0.140764 19 8 0 1.557368 -0.000695 1.968429 --------------------------------------------------------------------- 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 2.874905 2.438232 1.458219 0.000000 6 C 1.473030 2.527213 2.833100 2.438232 1.346734 7 C 1.344169 2.487909 3.781765 4.218534 3.674535 8 C 2.487909 1.344169 2.441208 3.674535 4.218535 9 H 3.499713 2.187609 1.090298 2.129743 3.441875 10 H 3.962720 3.470451 2.134036 1.089292 2.184334 11 H 3.470450 3.962720 3.393929 2.184334 1.089292 12 H 2.187608 3.499713 3.923306 3.441875 2.129743 13 H 2.147187 2.781551 4.229706 4.926349 4.604980 14 H 2.781555 2.147189 3.455336 4.604983 4.926353 15 H 3.487982 2.136911 2.699542 4.041654 4.876489 16 H 2.136912 3.487981 4.663944 4.876489 4.041655 17 S 3.199823 3.199828 4.180934 4.904815 4.904800 18 O 4.062592 4.062516 5.237433 6.104414 6.104455 19 O 3.714984 3.714748 4.270590 4.729363 4.729529 6 7 8 9 10 6 C 0.000000 7 C 2.441207 0.000000 8 C 3.781765 2.944567 0.000000 9 H 3.923307 4.660127 2.637113 0.000000 10 H 3.393929 5.305578 4.572800 2.492931 0.000000 11 H 2.134037 4.572800 5.305579 4.305729 2.458311 12 H 1.090297 2.637113 4.660127 5.013442 4.305729 13 H 3.455334 1.081407 2.711949 4.935211 6.010473 14 H 4.229711 2.711953 1.081407 3.718239 5.564350 15 H 4.663944 4.025129 1.080605 2.434354 4.762194 16 H 2.699543 1.080604 4.025129 5.614536 5.935470 17 S 4.180907 3.096346 3.096331 4.651066 5.813065 18 O 5.237529 3.560373 3.560179 5.616139 7.051189 19 O 4.270953 3.943984 3.943518 4.733589 5.481228 11 12 13 14 15 11 H 0.000000 12 H 2.492931 0.000000 13 H 5.564348 3.718239 0.000000 14 H 6.010477 4.935216 2.100559 0.000000 15 H 5.935469 5.614536 3.736054 1.798156 0.000000 16 H 4.762195 2.434356 1.798157 3.736057 5.105660 17 S 5.813042 4.651021 2.971981 2.971948 3.726747 18 O 7.051246 5.616296 3.020246 3.020060 4.117413 19 O 5.481465 4.734169 4.120888 4.120548 4.455885 16 17 18 19 16 H 0.000000 17 S 3.726754 0.000000 18 O 4.117689 1.406110 0.000000 19 O 4.456584 1.404000 2.642112 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6224204 0.6179426 0.6156015 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4537370479 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109508126429E-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 -0.000305736 0.000005224 -0.000423970 2 6 -0.000305599 -0.000004969 -0.000423819 3 6 -0.000142251 0.000010747 -0.000153578 4 6 0.000072910 -0.000008510 0.000150087 5 6 0.000072827 0.000008456 0.000150030 6 6 -0.000142460 -0.000010663 -0.000153715 7 6 -0.000449094 -0.000015686 -0.000651808 8 6 -0.000448685 0.000016039 -0.000651402 9 1 -0.000013880 0.000001283 -0.000017082 10 1 0.000023987 0.000001766 0.000029472 11 1 0.000023975 -0.000001779 0.000029466 12 1 -0.000013911 -0.000001276 -0.000017101 13 1 -0.000044532 -0.000003319 -0.000063809 14 1 -0.000044496 0.000003356 -0.000063770 15 1 -0.000038816 0.000001832 -0.000061197 16 1 -0.000038870 -0.000001804 -0.000061249 17 16 0.000726238 0.000001886 0.001303683 18 8 0.000107440 -0.000001224 0.000269306 19 8 0.000960953 -0.000001361 0.000810456 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303683 RMS 0.000320652 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 = 0.004477379 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 = 7.32837 # 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 -0.793366 0.744377 -0.822225 2 6 0 -0.793305 -0.744088 -0.822405 3 6 0 -1.895920 -1.416543 -0.113960 4 6 0 -2.877225 -0.729217 0.501101 5 6 0 -2.877272 0.729017 0.501297 6 6 0 -1.896018 1.416571 -0.113589 7 6 0 0.160477 1.472349 -1.427939 8 6 0 0.160616 -1.471834 -1.428268 9 1 0 -1.879828 -2.506715 -0.116546 10 1 0 -3.694408 -1.229340 1.019402 11 1 0 -3.694485 1.228947 1.019737 12 1 0 -1.880000 2.506744 -0.115888 13 1 0 0.982787 1.049726 -1.988828 14 1 0 0.982905 -1.049013 -1.989037 15 1 0 0.171417 -2.552336 -1.427540 16 1 0 0.171190 2.552850 -1.426953 17 16 0 1.975219 0.000098 0.635227 18 8 0 3.150082 -0.000010 -0.137312 19 8 0 1.570286 -0.000715 1.979604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488465 0.000000 3 C 2.527220 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 2.438241 1.346728 7 C 1.344116 2.487762 3.781667 4.218498 3.674564 8 C 2.487763 1.344116 2.441271 3.674564 4.218498 9 H 3.499712 2.187607 1.090293 2.129738 3.441886 10 H 3.962726 3.470465 2.134037 1.089287 2.184332 11 H 3.470464 3.962726 3.393924 2.184331 1.089287 12 H 2.187607 3.499711 3.923320 3.441886 2.129738 13 H 2.146839 2.780793 4.229015 4.925858 4.604740 14 H 2.780798 2.146842 3.455232 4.604743 4.925862 15 H 3.487912 2.136969 2.699888 4.041984 4.876699 16 H 2.136969 3.487911 4.664009 4.876699 4.041984 17 S 3.216082 3.216089 4.189734 4.908778 4.908761 18 O 4.071118 4.071032 5.241111 6.104732 6.104777 19 O 3.740623 3.740377 4.289775 4.743105 4.743277 6 7 8 9 10 6 C 0.000000 7 C 2.441270 0.000000 8 C 3.781667 2.944183 0.000000 9 H 3.923320 4.659994 2.637234 0.000000 10 H 3.393925 5.305539 4.572865 2.492942 0.000000 11 H 2.134037 4.572865 5.305539 4.305727 2.458287 12 H 1.090293 2.637234 4.659994 5.013459 4.305727 13 H 3.455230 1.081388 2.710804 4.934397 6.009970 14 H 4.229020 2.710808 1.081388 3.718381 5.564214 15 H 4.664009 4.024699 1.080556 2.434829 4.762609 16 H 2.699889 1.080555 4.024698 5.614538 5.935694 17 S 4.189701 3.117285 3.117272 4.659471 5.814102 18 O 5.241220 3.573695 3.573478 5.619964 7.049559 19 O 4.290154 3.970998 3.970511 4.751544 5.490766 11 12 13 14 15 11 H 0.000000 12 H 2.492942 0.000000 13 H 5.564212 3.718381 0.000000 14 H 6.009975 4.934402 2.098739 0.000000 15 H 5.935693 5.614538 3.734731 1.798269 0.000000 16 H 4.762610 2.434830 1.798270 3.734734 5.105186 17 S 5.814074 4.659417 2.995380 2.995345 3.744814 18 O 7.049624 5.620143 3.037635 3.037425 4.129346 19 O 5.491013 4.752148 4.146930 4.146572 4.480651 16 17 18 19 16 H 0.000000 17 S 3.744816 0.000000 18 O 4.129657 1.406101 0.000000 19 O 4.481383 1.404037 2.641418 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6120029 0.6149496 0.6141581 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1534023181 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110938727826E-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 -0.000289243 0.000005259 -0.000398250 2 6 -0.000289103 -0.000005008 -0.000398085 3 6 -0.000134152 0.000010371 -0.000144185 4 6 0.000064478 -0.000007890 0.000132827 5 6 0.000064397 0.000007843 0.000132768 6 6 -0.000134365 -0.000010288 -0.000144324 7 6 -0.000427762 -0.000013800 -0.000613184 8 6 -0.000427341 0.000014134 -0.000612765 9 1 -0.000012906 0.000001205 -0.000015690 10 1 0.000022095 0.000001668 0.000026539 11 1 0.000022086 -0.000001678 0.000026534 12 1 -0.000012934 -0.000001199 -0.000015706 13 1 -0.000042984 -0.000002704 -0.000060774 14 1 -0.000042946 0.000002738 -0.000060735 15 1 -0.000036913 0.000001557 -0.000057095 16 1 -0.000036963 -0.000001532 -0.000057147 17 16 0.000698675 0.000002012 0.001245752 18 8 0.000090895 -0.000001267 0.000243629 19 8 0.000924988 -0.000001420 0.000769891 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245752 RMS 0.000305016 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 = 0.004510438 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 = 7.57268 # 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 -0.798785 0.744376 -0.829729 2 6 0 -0.798721 -0.744081 -0.829907 3 6 0 -1.898303 -1.416546 -0.116747 4 6 0 -2.876241 -0.729224 0.503647 5 6 0 -2.876290 0.729022 0.503841 6 6 0 -1.898405 1.416576 -0.116379 7 6 0 0.152455 1.472187 -1.439608 8 6 0 0.152601 -1.471666 -1.439928 9 1 0 -1.882627 -2.506718 -0.120062 10 1 0 -3.690812 -1.229331 1.026047 11 1 0 -3.690891 1.228934 1.026381 12 1 0 -1.882806 2.506749 -0.119408 13 1 0 0.973407 1.048917 -2.001960 14 1 0 0.973533 -1.048196 -2.002160 15 1 0 0.163183 -2.552124 -1.440307 16 1 0 0.162944 2.552645 -1.439732 17 16 0 1.980195 0.000114 0.643986 18 8 0 3.151421 -0.000029 -0.134037 19 8 0 1.583386 -0.000736 1.990817 --------------------------------------------------------------------- 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 2.833122 2.438248 1.346723 7 C 1.344068 2.487632 3.781580 4.218465 3.674586 8 C 2.487633 1.344068 2.441322 3.674586 4.218465 9 H 3.499707 2.187606 1.090289 2.129733 3.441894 10 H 3.962732 3.470479 2.134037 1.089282 2.184329 11 H 3.470478 3.962732 3.393918 2.184329 1.089282 12 H 2.187606 3.499707 3.923327 3.441893 2.129732 13 H 2.146517 2.780106 4.228387 4.925407 4.604513 14 H 2.780111 2.146520 3.455127 4.604516 4.925412 15 H 3.487850 2.137022 2.700198 4.042278 4.876887 16 H 2.137022 3.487849 4.664066 4.876887 4.042279 17 S 3.232413 3.232423 4.198618 4.912901 4.912880 18 O 4.079492 4.079395 5.244667 6.105003 6.105055 19 O 3.766353 3.766096 4.309119 4.757167 4.757347 6 7 8 9 10 6 C 0.000000 7 C 2.441322 0.000000 8 C 3.781580 2.943852 0.000000 9 H 3.923327 4.659876 2.637335 0.000000 10 H 3.393919 5.305502 4.572918 2.492953 0.000000 11 H 2.134038 4.572918 5.305502 4.305722 2.458265 12 H 1.090289 2.637335 4.659875 5.013467 4.305722 13 H 3.455126 1.081369 2.709786 4.933661 6.009507 14 H 4.228392 2.709790 1.081369 3.718498 5.564077 15 H 4.664066 4.024325 1.080510 2.435251 4.762977 16 H 2.700199 1.080510 4.024324 5.614539 5.935895 17 S 4.198578 3.138311 3.138301 4.667909 5.815309 18 O 5.244790 3.586883 3.586640 5.623640 7.047916 19 O 4.309515 3.998110 3.997598 4.769592 5.500672 11 12 13 14 15 11 H 0.000000 12 H 2.492953 0.000000 13 H 5.564075 3.718499 0.000000 14 H 6.009512 4.933666 2.097113 0.000000 15 H 5.935894 5.614538 3.733553 1.798373 0.000000 16 H 4.762979 2.435253 1.798374 3.733556 5.104769 17 S 5.815277 4.667844 3.019046 3.019008 3.762941 18 O 7.047989 5.623841 3.055023 3.054788 4.141147 19 O 5.500930 4.770222 4.173261 4.172883 4.505460 16 17 18 19 16 H 0.000000 17 S 3.762938 0.000000 18 O 4.141495 1.406090 0.000000 19 O 4.506227 1.404070 2.640783 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6017614 0.6126830 0.6119558 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8543492596 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112298049542E-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=6.36D-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 -0.000274687 0.000005287 -0.000375554 2 6 -0.000274541 -0.000005045 -0.000375387 3 6 -0.000127083 0.000009982 -0.000136070 4 6 0.000056975 -0.000007317 0.000117850 5 6 0.000056896 0.000007278 0.000117791 6 6 -0.000127288 -0.000009904 -0.000136212 7 6 -0.000408669 -0.000012315 -0.000578839 8 6 -0.000408233 0.000012633 -0.000578396 9 1 -0.000012061 0.000001134 -0.000014498 10 1 0.000020409 0.000001576 0.000024004 11 1 0.000020398 -0.000001586 0.000024000 12 1 -0.000012091 -0.000001128 -0.000014517 13 1 -0.000041587 -0.000002205 -0.000057960 14 1 -0.000041548 0.000002239 -0.000057918 15 1 -0.000035208 0.000001335 -0.000053497 16 1 -0.000035265 -0.000001310 -0.000053553 17 16 0.000673958 0.000002159 0.001193531 18 8 0.000076507 -0.000001322 0.000221861 19 8 0.000893118 -0.000001491 0.000733365 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193531 RMS 0.000291120 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 = 0.004543461 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 = 7.81699 # 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 -0.804200 0.744373 -0.837161 2 6 0 -0.804132 -0.744074 -0.837335 3 6 0 -1.900685 -1.416546 -0.119510 4 6 0 -2.875338 -0.729230 0.506026 5 6 0 -2.875389 0.729027 0.506220 6 6 0 -1.900791 1.416578 -0.119145 7 6 0 0.144412 1.472047 -1.451185 8 6 0 0.144567 -1.471520 -1.451496 9 1 0 -1.885387 -2.506717 -0.123477 10 1 0 -3.687346 -1.229322 1.032405 11 1 0 -3.687428 1.228923 1.032738 12 1 0 -1.885573 2.506750 -0.122828 13 1 0 0.963923 1.048193 -2.015163 14 1 0 0.964058 -1.047464 -2.015352 15 1 0 0.154939 -2.551936 -1.452878 16 1 0 0.154687 2.552465 -1.452317 17 16 0 1.985228 0.000131 0.652796 18 8 0 3.152636 -0.000050 -0.130920 19 8 0 1.596664 -0.000759 2.002059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488447 0.000000 3 C 2.527227 1.473065 0.000000 4 C 2.874939 2.468752 1.346718 0.000000 5 C 2.468752 2.874939 2.438252 1.458258 0.000000 6 C 1.473065 2.527227 2.833124 2.438252 1.346718 7 C 1.344024 2.487517 3.781501 4.218435 3.674604 8 C 2.487518 1.344024 2.441365 3.674604 4.218435 9 H 3.499700 2.187605 1.090285 2.129727 3.441898 10 H 3.962737 3.470493 2.134039 1.089277 2.184326 11 H 3.470492 3.962737 3.393911 2.184325 1.089277 12 H 2.187605 3.499699 3.923327 3.441898 2.129727 13 H 2.146218 2.779482 4.227815 4.924993 4.604298 14 H 2.779487 2.146221 3.455024 4.604301 4.924998 15 H 3.487794 2.137072 2.700475 4.042542 4.877056 16 H 2.137072 3.487793 4.664116 4.877057 4.042542 17 S 3.248811 3.248824 4.207582 4.917175 4.917151 18 O 4.087725 4.087617 5.248109 6.105234 6.105292 19 O 3.792168 3.791899 4.328621 4.771539 4.771728 6 7 8 9 10 6 C 0.000000 7 C 2.441365 0.000000 8 C 3.781502 2.943567 0.000000 9 H 3.923328 4.659770 2.637419 0.000000 10 H 3.393912 5.305468 4.572962 2.492962 0.000000 11 H 2.134039 4.572962 5.305468 4.305716 2.458245 12 H 1.090285 2.637419 4.659770 5.013467 4.305716 13 H 3.455022 1.081352 2.708878 4.932994 6.009081 14 H 4.227820 2.708882 1.081352 3.718595 5.563943 15 H 4.664115 4.023998 1.080467 2.435627 4.763307 16 H 2.700477 1.080467 4.023997 5.614538 5.936074 17 S 4.207535 3.159411 3.159403 4.676382 5.816679 18 O 5.248247 3.599942 3.599670 5.627177 7.046261 19 O 4.329035 4.025307 4.024769 4.787735 5.510931 11 12 13 14 15 11 H 0.000000 12 H 2.492962 0.000000 13 H 5.563940 3.718595 0.000000 14 H 6.009086 4.933000 2.095658 0.000000 15 H 5.936073 5.614537 3.732500 1.798468 0.000000 16 H 4.763308 2.435629 1.798469 3.732503 5.104401 17 S 5.816641 4.676305 3.042943 3.042903 3.781120 18 O 7.046343 5.627403 3.072401 3.072138 4.152817 19 O 5.511201 4.788395 4.199850 4.199449 4.530305 16 17 18 19 16 H 0.000000 17 S 3.781110 0.000000 18 O 4.153206 1.406078 0.000000 19 O 4.531111 1.404099 2.640199 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5917003 0.6111754 0.6089629 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5566866600 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113594084498E-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 -0.000261785 0.000005304 -0.000355490 2 6 -0.000261649 -0.000005075 -0.000355322 3 6 -0.000120958 0.000009610 -0.000129081 4 6 0.000050405 -0.000006822 0.000104887 5 6 0.000050322 0.000006791 0.000104824 6 6 -0.000121163 -0.000009532 -0.000129219 7 6 -0.000391521 -0.000011147 -0.000548202 8 6 -0.000391056 0.000011452 -0.000547730 9 1 -0.000011334 0.000001071 -0.000013489 10 1 0.000018921 0.000001492 0.000021811 11 1 0.000018908 -0.000001502 0.000021802 12 1 -0.000011364 -0.000001064 -0.000013509 13 1 -0.000040312 -0.000001802 -0.000055345 14 1 -0.000040270 0.000001833 -0.000055297 15 1 -0.000033669 0.000001157 -0.000050314 16 1 -0.000033727 -0.000001133 -0.000050372 17 16 0.000651481 0.000002313 0.001146239 18 8 0.000063970 -0.000001376 0.000203510 19 8 0.000864800 -0.000001571 0.000700298 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146239 RMS 0.000278713 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 = 0.004591138 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 = 8.06130 # 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 -0.809611 0.744369 -0.844525 2 6 0 -0.809540 -0.744066 -0.844696 3 6 0 -1.903068 -1.416544 -0.122254 4 6 0 -2.874513 -0.729235 0.508252 5 6 0 -2.874566 0.729032 0.508444 6 6 0 -1.903178 1.416577 -0.121892 7 6 0 0.136352 1.471927 -1.462670 8 6 0 0.136517 -1.471392 -1.462970 9 1 0 -1.888115 -2.506714 -0.126807 10 1 0 -3.684003 -1.229314 1.038498 11 1 0 -3.684087 1.228912 1.038829 12 1 0 -1.888308 2.506749 -0.126163 13 1 0 0.954347 1.047543 -2.028418 14 1 0 0.954492 -1.046807 -2.028595 15 1 0 0.146689 -2.551769 -1.465262 16 1 0 0.146423 2.552305 -1.464718 17 16 0 1.990312 0.000150 0.661649 18 8 0 3.153737 -0.000072 -0.127945 19 8 0 1.610117 -0.000785 2.013323 --------------------------------------------------------------------- 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 C 1.343983 2.487414 3.781430 4.218407 3.674618 8 C 2.487414 1.343983 2.441400 3.674618 4.218407 9 H 3.499689 2.187605 1.090282 2.129721 3.441901 10 H 3.962742 3.470507 2.134040 1.089271 2.184322 11 H 3.470507 3.962742 3.393903 2.184322 1.089271 12 H 2.187604 3.499689 3.923323 3.441900 2.129721 13 H 2.145941 2.778913 4.227293 4.924612 4.604095 14 H 2.778919 2.145944 3.454923 4.604099 4.924617 15 H 3.487743 2.137117 2.700725 4.042778 4.877208 16 H 2.137117 3.487742 4.664159 4.877209 4.042779 17 S 3.265270 3.265287 4.216626 4.921591 4.921563 18 O 4.095828 4.095708 5.251448 6.105426 6.105492 19 O 3.818067 3.817784 4.348279 4.786208 4.786405 6 7 8 9 10 6 C 0.000000 7 C 2.441400 0.000000 8 C 3.781430 2.943319 0.000000 9 H 3.923323 4.659676 2.637490 0.000000 10 H 3.393904 5.305436 4.572998 2.492970 0.000000 11 H 2.134040 4.572998 5.305436 4.305708 2.458226 12 H 1.090281 2.637490 4.659675 5.013462 4.305708 13 H 3.454921 1.081336 2.708065 4.932388 6.008688 14 H 4.227299 2.708070 1.081336 3.718674 5.563811 15 H 4.664159 4.023710 1.080427 2.435964 4.763602 16 H 2.700726 1.080426 4.023709 5.614536 5.936235 17 S 4.216570 3.180570 3.180566 4.684893 5.818199 18 O 5.251602 3.612877 3.612574 5.630588 7.044594 19 O 4.348712 4.052578 4.052011 4.805981 5.521527 11 12 13 14 15 11 H 0.000000 12 H 2.492970 0.000000 13 H 5.563809 3.718674 0.000000 14 H 6.008694 4.932394 2.094350 0.000000 15 H 5.936234 5.614535 3.731556 1.798555 0.000000 16 H 4.763604 2.435966 1.798557 3.731559 5.104074 17 S 5.818155 4.684802 3.067037 3.066994 3.799341 18 O 7.044686 5.630841 3.089759 3.089466 4.164362 19 O 5.521810 4.806672 4.226665 4.226240 4.555183 16 17 18 19 16 H 0.000000 17 S 3.799323 0.000000 18 O 4.164796 1.406065 0.000000 19 O 4.556033 1.404127 2.639658 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5818228 0.6096364 0.6059715 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2605206246 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114833636754E-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=6.37D-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 -0.000250355 0.000005303 -0.000337700 2 6 -0.000250206 -0.000005076 -0.000337513 3 6 -0.000115622 0.000009258 -0.000123071 4 6 0.000044695 -0.000006385 0.000093675 5 6 0.000044618 0.000006355 0.000093615 6 6 -0.000115828 -0.000009181 -0.000123219 7 6 -0.000375970 -0.000010228 -0.000520698 8 6 -0.000375490 0.000010517 -0.000520206 9 1 -0.000010710 0.000001016 -0.000012632 10 1 0.000017614 0.000001416 0.000019905 11 1 0.000017604 -0.000001424 0.000019900 12 1 -0.000010740 -0.000001011 -0.000012652 13 1 -0.000039133 -0.000001472 -0.000052900 14 1 -0.000039089 0.000001503 -0.000052854 15 1 -0.000032273 0.000001011 -0.000047484 16 1 -0.000032335 -0.000000990 -0.000047546 17 16 0.000630779 0.000002487 0.001103175 18 8 0.000053002 -0.000001442 0.000188040 19 8 0.000839439 -0.000001658 0.000670165 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103175 RMS 0.000267560 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 = 0.004654906 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 = 8.30562 # 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 -0.815021 0.744364 -0.851827 2 6 0 -0.814946 -0.744056 -0.851993 3 6 0 -1.905456 -1.416540 -0.124985 4 6 0 -2.873760 -0.729240 0.510336 5 6 0 -2.873815 0.729035 0.510526 6 6 0 -1.905570 1.416575 -0.124625 7 6 0 0.128280 1.471822 -1.474063 8 6 0 0.128455 -1.471281 -1.474351 9 1 0 -1.890817 -2.506708 -0.130067 10 1 0 -3.680771 -1.229307 1.044346 11 1 0 -3.680858 1.228901 1.044676 12 1 0 -1.891017 2.506745 -0.129429 13 1 0 0.944690 1.046958 -2.041706 14 1 0 0.944847 -1.046213 -2.041869 15 1 0 0.138439 -2.551620 -1.477469 16 1 0 0.138156 2.552162 -1.476942 17 16 0 1.995441 0.000172 0.670540 18 8 0 3.154730 -0.000097 -0.125094 19 8 0 1.623740 -0.000814 2.024602 --------------------------------------------------------------------- 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 2.438255 1.346710 7 C 1.343946 2.487320 3.781366 4.218383 3.674629 8 C 2.487321 1.343946 2.441429 3.674629 4.218383 9 H 3.499677 2.187605 1.090278 2.129715 3.441901 10 H 3.962747 3.470522 2.134042 1.089266 2.184318 11 H 3.470521 3.962747 3.393894 2.184318 1.089266 12 H 2.187604 3.499677 3.923314 3.441900 2.129715 13 H 2.145684 2.778393 4.226816 4.924262 4.603906 14 H 2.778399 2.145687 3.454824 4.603909 4.924267 15 H 3.487696 2.137159 2.700949 4.042992 4.877346 16 H 2.137159 3.487695 4.664197 4.877347 4.042993 17 S 3.281786 3.281807 4.225745 4.926137 4.926104 18 O 4.103814 4.103680 5.254692 6.105580 6.105653 19 O 3.844046 3.843748 4.368091 4.801157 4.801365 6 7 8 9 10 6 C 0.000000 7 C 2.441429 0.000000 8 C 3.781366 2.943103 0.000000 9 H 3.923314 4.659590 2.637549 0.000000 10 H 3.393895 5.305407 4.573028 2.492977 0.000000 11 H 2.134042 4.573028 5.305407 4.305699 2.458208 12 H 1.090278 2.637550 4.659589 5.013453 4.305699 13 H 3.454822 1.081321 2.707334 4.931835 6.008326 14 H 4.226822 2.707339 1.081321 3.718739 5.563684 15 H 4.664197 4.023456 1.080390 2.436266 4.763867 16 H 2.700951 1.080389 4.023455 5.614532 5.936380 17 S 4.225680 3.201775 3.201776 4.693444 5.819857 18 O 5.254864 3.625695 3.625358 5.633885 7.042912 19 O 4.368546 4.079916 4.079316 4.824335 5.532443 11 12 13 14 15 11 H 0.000000 12 H 2.492977 0.000000 13 H 5.563682 3.718739 0.000000 14 H 6.008332 4.931842 2.093171 0.000000 15 H 5.936379 5.614531 3.730705 1.798635 0.000000 16 H 4.763869 2.436268 1.798637 3.730709 5.103782 17 S 5.819805 4.693338 3.091296 3.091250 3.817596 18 O 7.043015 5.634167 3.107088 3.106762 4.175787 19 O 5.532740 4.825061 4.253679 4.253226 4.580090 16 17 18 19 16 H 0.000000 17 S 3.817569 0.000000 18 O 4.176270 1.406052 0.000000 19 O 4.580988 1.404153 2.639152 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5721307 0.6080667 0.6029827 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9659526234 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116022406764E-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=6.38D-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= 29 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 -0.000240119 0.000005291 -0.000321813 2 6 -0.000239970 -0.000005067 -0.000321621 3 6 -0.000110954 0.000008930 -0.000117851 4 6 0.000039769 -0.000006018 0.000083940 5 6 0.000039693 0.000005993 0.000083877 6 6 -0.000111164 -0.000008856 -0.000118004 7 6 -0.000361764 -0.000009498 -0.000495836 8 6 -0.000361262 0.000009773 -0.000495317 9 1 -0.000010172 0.000000968 -0.000011908 10 1 0.000016472 0.000001353 0.000018248 11 1 0.000016461 -0.000001361 0.000018240 12 1 -0.000010202 -0.000000963 -0.000011929 13 1 -0.000038029 -0.000001210 -0.000050612 14 1 -0.000037981 0.000001238 -0.000050561 15 1 -0.000030993 0.000000896 -0.000044953 16 1 -0.000031057 -0.000000876 -0.000045019 17 16 0.000611473 0.000002664 0.001063700 18 8 0.000043319 -0.000001507 0.000174946 19 8 0.000816482 -0.000001752 0.000642472 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063700 RMS 0.000257449 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 = 0.004738869 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.54993 # 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 -0.820433 0.744358 -0.859071 2 6 0 -0.820354 -0.744046 -0.859234 3 6 0 -1.907850 -1.416534 -0.127707 4 6 0 -2.873073 -0.729244 0.512288 5 6 0 -2.873130 0.729039 0.512478 6 6 0 -1.907968 1.416571 -0.127352 7 6 0 0.120198 1.471729 -1.485364 8 6 0 0.120384 -1.471181 -1.485640 9 1 0 -1.893501 -2.506700 -0.133271 10 1 0 -3.677640 -1.229300 1.049972 11 1 0 -3.677731 1.228892 1.050300 12 1 0 -1.893709 2.506739 -0.132638 13 1 0 0.934965 1.046427 -2.055009 14 1 0 0.935134 -1.045674 -2.055157 15 1 0 0.130193 -2.551485 -1.489508 16 1 0 0.129893 2.552033 -1.488999 17 16 0 2.000609 0.000196 0.679461 18 8 0 3.155619 -0.000124 -0.122351 19 8 0 1.637530 -0.000845 2.035888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488404 0.000000 3 C 2.527216 1.473098 0.000000 4 C 2.874971 2.468795 1.346707 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 C 1.343912 2.487235 3.781306 4.218361 3.674639 8 C 2.487235 1.343911 2.441454 3.674639 4.218360 9 H 3.499663 2.187605 1.090275 2.129709 3.441899 10 H 3.962752 3.470537 2.134044 1.089261 2.184314 11 H 3.470536 3.962752 3.393885 2.184313 1.089261 12 H 2.187604 3.499662 3.923302 3.441899 2.129708 13 H 2.145445 2.777916 4.226377 4.923939 4.603728 14 H 2.777922 2.145449 3.454729 4.603732 4.923944 15 H 3.487652 2.137199 2.701153 4.043186 4.877471 16 H 2.137199 3.487651 4.664229 4.877472 4.043187 17 S 3.298354 3.298380 4.234937 4.930802 4.930763 18 O 4.111691 4.111542 5.257848 6.105695 6.105776 19 O 3.870103 3.869789 4.388056 4.816373 4.816592 6 7 8 9 10 6 C 0.000000 7 C 2.441454 0.000000 8 C 3.781306 2.942911 0.000000 9 H 3.923302 4.659511 2.637600 0.000000 10 H 3.393886 5.305381 4.573054 2.492984 0.000000 11 H 2.134045 4.573054 5.305380 4.305690 2.458191 12 H 1.090274 2.637600 4.659510 5.013439 4.305690 13 H 3.454727 1.081306 2.706672 4.931329 6.007992 14 H 4.226383 2.706678 1.081307 3.718792 5.563563 15 H 4.664229 4.023229 1.080355 2.436538 4.764108 16 H 2.701155 1.080354 4.023227 5.614526 5.936511 17 S 4.234861 3.223016 3.223021 4.702037 5.821637 18 O 5.258038 3.638398 3.638025 5.637079 7.041211 19 O 4.388534 4.107309 4.106675 4.842802 5.543660 11 12 13 14 15 11 H 0.000000 12 H 2.492984 0.000000 13 H 5.563560 3.718793 0.000000 14 H 6.007998 4.931336 2.092101 0.000000 15 H 5.936510 5.614526 3.729935 1.798709 0.000000 16 H 4.764110 2.436541 1.798711 3.729939 5.103518 17 S 5.821577 4.701913 3.115690 3.115641 3.835878 18 O 7.041325 5.637392 3.124378 3.124015 4.187095 19 O 5.543972 4.843566 4.280866 4.280383 4.605023 16 17 18 19 16 H 0.000000 17 S 3.835841 0.000000 18 O 4.187631 1.406041 0.000000 19 O 4.605973 1.404180 2.638672 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5626250 0.6064671 0.5999978 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6730811775 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117165072426E-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=6.39D-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= 27 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 -0.000230885 0.000005260 -0.000307501 2 6 -0.000230733 -0.000005042 -0.000307298 3 6 -0.000106815 0.000008635 -0.000113291 4 6 0.000035525 -0.000005690 0.000075451 5 6 0.000035448 0.000005672 0.000075387 6 6 -0.000107029 -0.000008564 -0.000113454 7 6 -0.000348632 -0.000008921 -0.000473156 8 6 -0.000348103 0.000009181 -0.000472607 9 1 -0.000009704 0.000000927 -0.000011289 10 1 0.000015472 0.000001293 0.000016791 11 1 0.000015462 -0.000001301 0.000016785 12 1 -0.000009735 -0.000000922 -0.000011310 13 1 -0.000036981 -0.000000993 -0.000048459 14 1 -0.000036932 0.000001022 -0.000048408 15 1 -0.000029805 0.000000801 -0.000042660 16 1 -0.000029872 -0.000000783 -0.000042730 17 16 0.000593221 0.000002864 0.001027193 18 8 0.000034670 -0.000001585 0.000163776 19 8 0.000795427 -0.000001856 0.000616781 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027193 RMS 0.000248184 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 = 0.004844200 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.79424 # 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 -0.825847 0.744352 -0.866264 2 6 0 -0.825764 -0.744035 -0.866422 3 6 0 -1.910252 -1.416527 -0.130427 4 6 0 -2.872444 -0.729247 0.514121 5 6 0 -2.872503 0.729041 0.514309 6 6 0 -1.910376 1.416566 -0.130076 7 6 0 0.112110 1.471647 -1.496575 8 6 0 0.112308 -1.471092 -1.496837 9 1 0 -1.896172 -2.506691 -0.136431 10 1 0 -3.674600 -1.229293 1.055395 11 1 0 -3.674694 1.228882 1.055721 12 1 0 -1.896389 2.506732 -0.135805 13 1 0 0.925183 1.045942 -2.068312 14 1 0 0.925365 -1.045182 -2.068444 15 1 0 0.121954 -2.551361 -1.501386 16 1 0 0.121635 2.551917 -1.500898 17 16 0 2.005810 0.000223 0.688410 18 8 0 3.156410 -0.000153 -0.119702 19 8 0 1.651483 -0.000880 2.047177 --------------------------------------------------------------------- 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 2.833092 2.438253 1.346704 7 C 1.343880 2.487156 3.781250 4.218341 3.674648 8 C 2.487157 1.343880 2.441475 3.674648 4.218340 9 H 3.499647 2.187605 1.090272 2.129703 3.441896 10 H 3.962757 3.470551 2.134047 1.089255 2.184309 11 H 3.470551 3.962757 3.393876 2.184309 1.089256 12 H 2.187605 3.499646 3.923287 3.441896 2.129702 13 H 2.145223 2.777476 4.225972 4.923640 4.603562 14 H 2.777483 2.145227 3.454639 4.603566 4.923646 15 H 3.487611 2.137235 2.701339 4.043363 4.877585 16 H 2.137235 3.487610 4.664257 4.877586 4.043365 17 S 3.314970 3.315001 4.244198 4.935572 4.935528 18 O 4.119467 4.119303 5.260921 6.105767 6.105857 19 O 3.896239 3.895907 4.408171 4.831842 4.832072 6 7 8 9 10 6 C 0.000000 7 C 2.441476 0.000000 8 C 3.781250 2.942739 0.000000 9 H 3.923287 4.659437 2.637643 0.000000 10 H 3.393877 5.305356 4.573077 2.492991 0.000000 11 H 2.134047 4.573077 5.305356 4.305680 2.458176 12 H 1.090271 2.637644 4.659437 5.013423 4.305680 13 H 3.454637 1.081293 2.706069 4.930863 6.007682 14 H 4.225979 2.706075 1.081293 3.718837 5.563447 15 H 4.664257 4.023023 1.080322 2.436786 4.764327 16 H 2.701341 1.080321 4.023021 5.614519 5.936631 17 S 4.244109 3.244280 3.244290 4.710673 5.823526 18 O 5.261132 3.650991 3.650577 5.640177 7.039484 19 O 4.408676 4.134753 4.134080 4.861387 5.555159 11 12 13 14 15 11 H 0.000000 12 H 2.492991 0.000000 13 H 5.563445 3.718838 0.000000 14 H 6.007688 4.930870 2.091124 0.000000 15 H 5.936629 5.614519 3.729232 1.798778 0.000000 16 H 4.764329 2.436789 1.798779 3.729237 5.103278 17 S 5.823457 4.710528 3.140191 3.140139 3.854180 18 O 7.039611 5.640523 3.141618 3.141216 4.198290 19 O 5.555489 4.862193 4.308201 4.307685 4.629980 16 17 18 19 16 H 0.000000 17 S 3.854131 0.000000 18 O 4.198883 1.406031 0.000000 19 O 4.630987 1.404207 2.638214 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5533057 0.6048387 0.5970179 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3819973728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118265407245E-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=6.40D-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= 27 RMS=3.46D-08 Max=3.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.77D-09 Max=7.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000222411 0.000005234 -0.000294449 2 6 -0.000222254 -0.000005018 -0.000294233 3 6 -0.000103115 0.000008364 -0.000109238 4 6 0.000031877 -0.000005429 0.000067975 5 6 0.000031802 0.000005412 0.000067906 6 6 -0.000103330 -0.000008295 -0.000109406 7 6 -0.000336359 -0.000008461 -0.000452251 8 6 -0.000335807 0.000008708 -0.000451676 9 1 -0.000009298 0.000000892 -0.000010759 10 1 0.000014592 0.000001244 0.000015501 11 1 0.000014583 -0.000001249 0.000015495 12 1 -0.000009330 -0.000000887 -0.000010781 13 1 -0.000035966 -0.000000818 -0.000046413 14 1 -0.000035912 0.000000845 -0.000046357 15 1 -0.000028697 0.000000727 -0.000040579 16 1 -0.000028768 -0.000000710 -0.000040652 17 16 0.000575739 0.000003075 0.000993105 18 8 0.000026820 -0.000001668 0.000154136 19 8 0.000775835 -0.000001966 0.000592675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993105 RMS 0.000239591 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 = 0.004972780 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.03855 # 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 -0.831265 0.744344 -0.873410 2 6 0 -0.831177 -0.744023 -0.873563 3 6 0 -1.912664 -1.416518 -0.133149 4 6 0 -2.871870 -0.729250 0.515844 5 6 0 -2.871931 0.729043 0.516030 6 6 0 -1.912793 1.416559 -0.132802 7 6 0 0.104019 1.471572 -1.507696 8 6 0 0.104231 -1.471010 -1.507943 9 1 0 -1.898836 -2.506681 -0.139560 10 1 0 -3.671641 -1.229287 1.060632 11 1 0 -3.671737 1.228874 1.060957 12 1 0 -1.899061 2.506723 -0.138940 13 1 0 0.915354 1.045497 -2.081600 14 1 0 0.915550 -1.044729 -2.081714 15 1 0 0.113725 -2.551247 -1.513112 16 1 0 0.113386 2.551809 -1.512647 17 16 0 2.011039 0.000252 0.697382 18 8 0 3.157103 -0.000185 -0.117137 19 8 0 1.665596 -0.000918 2.058465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488367 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 2.527199 2.833078 2.438250 1.346702 7 C 1.343851 2.487082 3.781198 4.218322 3.674656 8 C 2.487083 1.343851 2.441494 3.674656 4.218322 9 H 3.499629 2.187605 1.090269 2.129697 3.441892 10 H 3.962761 3.470566 2.134050 1.089250 2.184305 11 H 3.470566 3.962761 3.393866 2.184304 1.089250 12 H 2.187605 3.499629 3.923270 3.441892 2.129696 13 H 2.145016 2.777068 4.225597 4.923363 4.603406 14 H 2.777075 2.145020 3.454552 4.603410 4.923369 15 H 3.487570 2.137269 2.701510 4.043527 4.877690 16 H 2.137269 3.487569 4.664281 4.877691 4.043528 17 S 3.331629 3.331667 4.253524 4.940438 4.940387 18 O 4.127148 4.126966 5.263914 6.105793 6.105892 19 O 3.922451 3.922100 4.428436 4.847550 4.847793 6 7 8 9 10 6 C 0.000000 7 C 2.441494 0.000000 8 C 3.781198 2.942582 0.000000 9 H 3.923270 4.659369 2.637681 0.000000 10 H 3.393867 5.305333 4.573097 2.492997 0.000000 11 H 2.134050 4.573097 5.305333 4.305669 2.458161 12 H 1.090268 2.637682 4.659368 5.013404 4.305669 13 H 3.454550 1.081281 2.705515 4.930431 6.007394 14 H 4.225604 2.705522 1.081281 3.718876 5.563338 15 H 4.664281 4.022834 1.080291 2.437013 4.764528 16 H 2.701512 1.080290 4.022833 5.614510 5.936740 17 S 4.253421 3.265559 3.265576 4.719354 5.825511 18 O 5.264148 3.663474 3.663017 5.643185 7.037725 19 O 4.428969 4.162241 4.161526 4.880095 5.566925 11 12 13 14 15 11 H 0.000000 12 H 2.492997 0.000000 13 H 5.563335 3.718876 0.000000 14 H 6.007401 4.930439 2.090227 0.000000 15 H 5.936739 5.614510 3.728587 1.798841 0.000000 16 H 4.764531 2.437016 1.798843 3.728592 5.103056 17 S 5.825431 4.719186 3.164775 3.164721 3.872497 18 O 7.037865 5.643568 3.158797 3.158353 4.209372 19 O 5.567274 4.880946 4.335664 4.335112 4.654959 16 17 18 19 16 H 0.000000 17 S 3.872435 0.000000 18 O 4.210027 1.406024 0.000000 19 O 4.656029 1.404236 2.637771 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5441723 0.6031826 0.5940443 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0927880438 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119326381699E-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=6.41D-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= 27 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 -0.000214553 0.000005176 -0.000282401 2 6 -0.000214390 -0.000004965 -0.000282168 3 6 -0.000099732 0.000008118 -0.000105598 4 6 0.000028712 -0.000005188 0.000061338 5 6 0.000028640 0.000005177 0.000061267 6 6 -0.000099953 -0.000008050 -0.000105770 7 6 -0.000324716 -0.000008079 -0.000432754 8 6 -0.000324136 0.000008313 -0.000432148 9 1 -0.000008933 0.000000862 -0.000010292 10 1 0.000013814 0.000001200 0.000014347 11 1 0.000013803 -0.000001206 0.000014341 12 1 -0.000008965 -0.000000857 -0.000010315 13 1 -0.000034973 -0.000000677 -0.000044461 14 1 -0.000034917 0.000000702 -0.000044404 15 1 -0.000027650 0.000000667 -0.000038659 16 1 -0.000027723 -0.000000651 -0.000038736 17 16 0.000558794 0.000003302 0.000960929 18 8 0.000019568 -0.000001756 0.000145680 19 8 0.000757311 -0.000002088 0.000569804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960929 RMS 0.000231519 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 = 0.005121406 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.28287 # 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 -0.836687 0.744336 -0.880512 2 6 0 -0.836594 -0.744011 -0.880660 3 6 0 -1.915088 -1.416509 -0.135877 4 6 0 -2.871344 -0.729252 0.517463 5 6 0 -2.871407 0.729045 0.517648 6 6 0 -1.915222 1.416552 -0.135534 7 6 0 0.095929 1.471503 -1.518729 8 6 0 0.096155 -1.470935 -1.518959 9 1 0 -1.901497 -2.506669 -0.142666 10 1 0 -3.668754 -1.229281 1.065699 11 1 0 -3.668853 1.228865 1.066022 12 1 0 -1.901732 2.506714 -0.142054 13 1 0 0.905487 1.045086 -2.094860 14 1 0 0.905700 -1.044310 -2.094955 15 1 0 0.105510 -2.551141 -1.524693 16 1 0 0.105149 2.551710 -1.524253 17 16 0 2.016291 0.000286 0.706374 18 8 0 3.157698 -0.000220 -0.114648 19 8 0 1.679868 -0.000960 2.069746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488347 0.000000 3 C 2.527189 1.473128 0.000000 4 C 2.875000 2.468840 1.346700 0.000000 5 C 2.468840 2.874999 2.438246 1.458297 0.000000 6 C 1.473127 2.527189 2.833061 2.438247 1.346700 7 C 1.343824 2.487012 3.781148 4.218306 3.674664 8 C 2.487013 1.343824 2.441511 3.674664 4.218305 9 H 3.499611 2.187606 1.090266 2.129691 3.441887 10 H 3.962765 3.470580 2.134053 1.089245 2.184300 11 H 3.470580 3.962764 3.393856 2.184299 1.089245 12 H 2.187605 3.499610 3.923251 3.441887 2.129691 13 H 2.144822 2.776688 4.225247 4.923105 4.603261 14 H 2.776696 2.144827 3.454470 4.603265 4.923111 15 H 3.487531 2.137301 2.701669 4.043678 4.877787 16 H 2.137301 3.487530 4.664301 4.877788 4.043680 17 S 3.348328 3.348373 4.262913 4.945390 4.945331 18 O 4.134734 4.134534 5.266829 6.105768 6.105877 19 O 3.948739 3.948367 4.448849 4.863488 4.863746 6 7 8 9 10 6 C 0.000000 7 C 2.441511 0.000000 8 C 3.781148 2.942437 0.000000 9 H 3.923252 4.659304 2.637715 0.000000 10 H 3.393857 5.305312 4.573116 2.493003 0.000000 11 H 2.134053 4.573116 5.305311 4.305658 2.458146 12 H 1.090265 2.637716 4.659303 5.013384 4.305658 13 H 3.454468 1.081269 2.705003 4.930029 6.007126 14 H 4.225255 2.705010 1.081270 3.718909 5.563234 15 H 4.664301 4.022659 1.080262 2.437222 4.764715 16 H 2.701670 1.080260 4.022658 5.614500 5.936841 17 S 4.262794 3.286845 3.286870 4.728081 5.827579 18 O 5.267087 3.675846 3.675342 5.646107 7.035926 19 O 4.449413 4.189769 4.189007 4.898930 5.578946 11 12 13 14 15 11 H 0.000000 12 H 2.493003 0.000000 13 H 5.563231 3.718909 0.000000 14 H 6.007132 4.930037 2.089396 0.000000 15 H 5.936839 5.614499 3.727989 1.798900 0.000000 16 H 4.764717 2.437225 1.798902 3.727994 5.102850 17 S 5.827488 4.727886 3.189420 3.189363 3.890825 18 O 7.036081 5.646530 3.175903 3.175412 4.220341 19 O 5.579315 4.899831 4.363235 4.362643 4.679959 16 17 18 19 16 H 0.000000 17 S 3.890748 0.000000 18 O 4.221065 1.406019 0.000000 19 O 4.681100 1.404267 2.637340 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5352241 0.6014999 0.5910781 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8055346551 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_2.chk" B after Tr= -0.000370 0.000000 -0.000497 Rot= 1.000000 0.000000 -0.000069 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120350270494E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-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 -0.000207128 0.000005122 -0.000271110 2 6 -0.000206960 -0.000004915 -0.000270869 3 6 -0.000096602 0.000007894 -0.000102256 4 6 0.000025958 -0.000004995 0.000055376 5 6 0.000025884 0.000004987 0.000055305 6 6 -0.000096826 -0.000007829 -0.000102440 7 6 -0.000313540 -0.000007769 -0.000414359 8 6 -0.000312929 0.000007991 -0.000413719 9 1 -0.000008604 0.000000835 -0.000009883 10 1 0.000013113 0.000001160 0.000013298 11 1 0.000013105 -0.000001165 0.000013293 12 1 -0.000008637 -0.000000830 -0.000009906 13 1 -0.000033987 -0.000000560 -0.000042583 14 1 -0.000033927 0.000000584 -0.000042522 15 1 -0.000026645 0.000000619 -0.000036870 16 1 -0.000026722 -0.000000604 -0.000036949 17 16 0.000542171 0.000003536 0.000930215 18 8 0.000012748 -0.000001848 0.000138116 19 8 0.000739528 -0.000002213 0.000547864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930215 RMS 0.000223837 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 = 0.005293495 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.52718 # 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 -0.842114 0.744328 -0.887574 2 6 0 -0.842015 -0.743998 -0.887716 3 6 0 -1.917524 -1.416500 -0.138613 4 6 0 -2.870861 -0.729254 0.518986 5 6 0 -2.870927 0.729047 0.519169 6 6 0 -1.917664 1.416544 -0.138276 7 6 0 0.087842 1.471438 -1.529673 8 6 0 0.088084 -1.470863 -1.529884 9 1 0 -1.904158 -2.506658 -0.145758 10 1 0 -3.665932 -1.229276 1.070606 11 1 0 -3.666035 1.228857 1.070927 12 1 0 -1.904403 2.506704 -0.145154 13 1 0 0.895594 1.044703 -2.108080 14 1 0 0.895824 -1.043919 -2.108154 15 1 0 0.097311 -2.551040 -1.536136 16 1 0 0.096926 2.551616 -1.535723 17 16 0 2.021560 0.000323 0.715385 18 8 0 3.158195 -0.000258 -0.112228 19 8 0 1.694298 -0.001006 2.081019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488325 0.000000 3 C 2.527177 1.473137 0.000000 4 C 2.875008 2.468855 1.346698 0.000000 5 C 2.468854 2.875008 2.438242 1.458301 0.000000 6 C 1.473136 2.527177 2.833044 2.438243 1.346699 7 C 1.343800 2.486946 3.781101 4.218291 3.674672 8 C 2.486946 1.343800 2.441526 3.674671 4.218290 9 H 3.499591 2.187606 1.090263 2.129686 3.441882 10 H 3.962768 3.470595 2.134056 1.089240 2.184294 11 H 3.470594 3.962767 3.393846 2.184294 1.089240 12 H 2.187605 3.499590 3.923231 3.441882 2.129685 13 H 2.144641 2.776332 4.224919 4.922863 4.603124 14 H 2.776341 2.144646 3.454393 4.603129 4.922870 15 H 3.487492 2.137331 2.701816 4.043820 4.877877 16 H 2.137331 3.487491 4.664318 4.877879 4.043821 17 S 3.365063 3.365116 4.272362 4.950418 4.950350 18 O 4.142226 4.142006 5.269664 6.105685 6.105805 19 O 3.975105 3.974709 4.469412 4.879649 4.879922 6 7 8 9 10 6 C 0.000000 7 C 2.441527 0.000000 8 C 3.781100 2.942301 0.000000 9 H 3.923232 4.659241 2.637746 0.000000 10 H 3.393847 5.305292 4.573133 2.493009 0.000000 11 H 2.134057 4.573134 5.305291 4.305647 2.458133 12 H 1.090262 2.637747 4.659241 5.013362 4.305647 13 H 3.454390 1.081259 2.704525 4.929653 6.006874 14 H 4.224928 2.704532 1.081259 3.718938 5.563137 15 H 4.664318 4.022495 1.080234 2.437417 4.764889 16 H 2.701818 1.080233 4.022493 5.614488 5.936935 17 S 4.272225 3.308131 3.308164 4.736853 5.829722 18 O 5.269948 3.688103 3.687549 5.648946 7.034081 19 O 4.470010 4.217332 4.216519 4.917898 5.591212 11 12 13 14 15 11 H 0.000000 12 H 2.493009 0.000000 13 H 5.563133 3.718939 0.000000 14 H 6.006881 4.929662 2.088622 0.000000 15 H 5.936933 5.614487 3.727431 1.798956 0.000000 16 H 4.764891 2.437420 1.798958 3.727437 5.102656 17 S 5.829617 4.736630 3.214107 3.214047 3.909160 18 O 7.034251 5.649411 3.192919 3.192378 4.231196 19 O 5.591602 4.918853 4.390898 4.390263 4.704982 16 17 18 19 16 H 0.000000 17 S 3.909066 0.000000 18 O 4.231993 1.406017 0.000000 19 O 4.706198 1.404300 2.636916 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5264602 0.5997916 0.5881204 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5203145937 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121338756578E-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=6.43D-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 0.000005063 -0.000260405 2 6 -0.000199847 -0.000004857 -0.000260162 3 6 -0.000093638 0.000007688 -0.000099120 4 6 0.000023524 -0.000004836 0.000049953 5 6 0.000023449 0.000004830 0.000049876 6 6 -0.000093859 -0.000007624 -0.000099310 7 6 -0.000302670 -0.000007502 -0.000396788 8 6 -0.000302019 0.000007709 -0.000396100 9 1 -0.000008305 0.000000811 -0.000009516 10 1 0.000012476 0.000001124 0.000012332 11 1 0.000012466 -0.000001130 0.000012325 12 1 -0.000008339 -0.000000807 -0.000009543 13 1 -0.000032998 -0.000000462 -0.000040766 14 1 -0.000032937 0.000000487 -0.000040706 15 1 -0.000025666 0.000000581 -0.000035176 16 1 -0.000025754 -0.000000566 -0.000035267 17 16 0.000525717 0.000003790 0.000900580 18 8 0.000006211 -0.000001951 0.000131209 19 8 0.000722209 -0.000002348 0.000526585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900580 RMS 0.000216434 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 47 Maximum DWI gradient std dev = 0.005493299 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.77149 # 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 -0.847545 0.744319 -0.894598 2 6 0 -0.847440 -0.743984 -0.894733 3 6 0 -1.919972 -1.416490 -0.141362 4 6 0 -2.870420 -0.729256 0.520417 5 6 0 -2.870488 0.729048 0.520598 6 6 0 -1.920119 1.416536 -0.141030 7 6 0 0.079762 1.471377 -1.540528 8 6 0 0.080021 -1.470795 -1.540720 9 1 0 -1.906824 -2.506645 -0.148844 10 1 0 -3.663170 -1.229270 1.075364 11 1 0 -3.663276 1.228849 1.075683 12 1 0 -1.907080 2.506694 -0.148249 13 1 0 0.885681 1.044343 -2.121248 14 1 0 0.885931 -1.043552 -2.121299 15 1 0 0.089132 -2.550945 -1.547445 16 1 0 0.088721 2.551527 -1.547063 17 16 0 2.026843 0.000364 0.724414 18 8 0 3.158589 -0.000299 -0.109873 19 8 0 1.708887 -0.001057 2.092282 --------------------------------------------------------------------- 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 C 1.343777 2.486881 3.781055 4.218276 3.674680 8 C 2.486882 1.343777 2.441541 3.674679 4.218275 9 H 3.499570 2.187606 1.090261 2.129681 3.441876 10 H 3.962770 3.470608 2.134060 1.089235 2.184289 11 H 3.470608 3.962770 3.393836 2.184288 1.089235 12 H 2.187605 3.499569 3.923211 3.441876 2.129680 13 H 2.144471 2.775997 4.224611 4.922636 4.602996 14 H 2.776007 2.144476 3.454320 4.603001 4.922643 15 H 3.487454 2.137360 2.701955 4.043953 4.877962 16 H 2.137359 3.487452 4.664332 4.877963 4.043955 17 S 3.381830 3.381891 4.281867 4.955516 4.955439 18 O 4.149621 4.149378 5.272416 6.105538 6.105671 19 O 4.001547 4.001126 4.490126 4.896028 4.896317 6 7 8 9 10 6 C 0.000000 7 C 2.441542 0.000000 8 C 3.781054 2.942172 0.000000 9 H 3.923212 4.659181 2.637775 0.000000 10 H 3.393837 5.305273 4.573150 2.493015 0.000000 11 H 2.134060 4.573151 5.305272 4.305637 2.458119 12 H 1.090259 2.637776 4.659180 5.013339 4.305637 13 H 3.454317 1.081249 2.704075 4.929298 6.006637 14 H 4.224620 2.704083 1.081249 3.718965 5.563044 15 H 4.664332 4.022338 1.080209 2.437599 4.765052 16 H 2.701956 1.080207 4.022336 5.614474 5.937022 17 S 4.281710 3.329409 3.329452 4.745672 5.831930 18 O 5.272728 3.700241 3.699630 5.651699 7.032180 19 O 4.490761 4.244929 4.244059 4.937002 5.603716 11 12 13 14 15 11 H 0.000000 12 H 2.493014 0.000000 13 H 5.563041 3.718966 0.000000 14 H 6.006645 4.929308 2.087895 0.000000 15 H 5.937020 5.614474 3.726907 1.799008 0.000000 16 H 4.765055 2.437603 1.799010 3.726913 5.102471 17 S 5.831811 4.745416 3.238817 3.238753 3.927498 18 O 7.032367 5.652211 3.209831 3.209234 4.241930 19 O 5.604131 4.938016 4.418638 4.417954 4.730026 16 17 18 19 16 H 0.000000 17 S 3.927385 0.000000 18 O 4.242808 1.406017 0.000000 19 O 4.731326 1.404336 2.636498 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5178798 0.5980588 0.5851722 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2372011679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122293030433E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-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 -0.000193086 0.000005002 -0.000250091 2 6 -0.000192902 -0.000004799 -0.000249806 3 6 -0.000090812 0.000007494 -0.000096183 4 6 0.000021351 -0.000004688 0.000044969 5 6 0.000021273 0.000004684 0.000044888 6 6 -0.000091054 -0.000007432 -0.000096382 7 6 -0.000291985 -0.000007272 -0.000379839 8 6 -0.000291306 0.000007467 -0.000379130 9 1 -0.000008020 0.000000790 -0.000009170 10 1 0.000011885 0.000001093 0.000011433 11 1 0.000011877 -0.000001096 0.000011426 12 1 -0.000008054 -0.000000785 -0.000009197 13 1 -0.000031996 -0.000000382 -0.000038988 14 1 -0.000031928 0.000000403 -0.000038921 15 1 -0.000024715 0.000000548 -0.000033564 16 1 -0.000024798 -0.000000536 -0.000033654 17 16 0.000509296 0.000004055 0.000871707 18 8 -0.000000174 -0.000002059 0.000124794 19 8 0.000705147 -0.000002489 0.000505707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871707 RMS 0.000209224 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 47 Maximum DWI gradient std dev = 0.005719349 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.01581 # 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 -0.852979 0.744309 -0.901585 2 6 0 -0.852868 -0.743970 -0.901713 3 6 0 -1.922435 -1.416479 -0.144125 4 6 0 -2.870018 -0.729257 0.521761 5 6 0 -2.870088 0.729049 0.521940 6 6 0 -1.922588 1.416528 -0.143799 7 6 0 0.071692 1.471318 -1.551294 8 6 0 0.071970 -1.470730 -1.551464 9 1 0 -1.909497 -2.506632 -0.151929 10 1 0 -3.660465 -1.229265 1.079979 11 1 0 -3.660574 1.228842 1.080296 12 1 0 -1.909764 2.506683 -0.151344 13 1 0 0.875760 1.044003 -2.134352 14 1 0 0.876031 -1.043204 -2.134378 15 1 0 0.080976 -2.550853 -1.558626 16 1 0 0.080536 2.551441 -1.558275 17 16 0 2.032135 0.000409 0.733460 18 8 0 3.158875 -0.000345 -0.107583 19 8 0 1.723638 -0.001112 2.103531 --------------------------------------------------------------------- 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 C 1.343756 2.486818 3.781010 4.218263 3.674688 8 C 2.486819 1.343756 2.441555 3.674688 4.218262 9 H 3.499548 2.187606 1.090258 2.129676 3.441870 10 H 3.962772 3.470621 2.134064 1.089230 2.184283 11 H 3.470621 3.962772 3.393826 2.184283 1.089230 12 H 2.187605 3.499547 3.923189 3.441869 2.129675 13 H 2.144311 2.775681 4.224319 4.922422 4.602876 14 H 2.775691 2.144317 3.454251 4.602881 4.922430 15 H 3.487415 2.137387 2.702086 4.044079 4.878041 16 H 2.137386 3.487414 4.664344 4.878043 4.044081 17 S 3.398624 3.398696 4.291428 4.960679 4.960590 18 O 4.156912 4.156645 5.275081 6.105320 6.105466 19 O 4.028068 4.027619 4.510994 4.912623 4.912931 6 7 8 9 10 6 C 0.000000 7 C 2.441556 0.000000 8 C 3.781010 2.942047 0.000000 9 H 3.923190 4.659122 2.637803 0.000000 10 H 3.393828 5.305256 4.573167 2.493021 0.000000 11 H 2.134064 4.573169 5.305254 4.305626 2.458106 12 H 1.090257 2.637804 4.659122 5.013315 4.305626 13 H 3.454248 1.081240 2.703649 4.928963 6.006414 14 H 4.224329 2.703658 1.081241 3.718991 5.562958 15 H 4.664344 4.022188 1.080184 2.437772 4.765207 16 H 2.702088 1.080183 4.022186 5.614459 5.937104 17 S 4.291248 3.350673 3.350728 4.754538 5.834198 18 O 5.275424 3.712249 3.711577 5.654365 7.030216 19 O 4.511670 4.272555 4.271624 4.956249 5.616456 11 12 13 14 15 11 H 0.000000 12 H 2.493020 0.000000 13 H 5.562954 3.718992 0.000000 14 H 6.006422 4.928973 2.087208 0.000000 15 H 5.937102 5.614459 3.726410 1.799057 0.000000 16 H 4.765210 2.437776 1.799060 3.726417 5.102294 17 S 5.834062 4.754246 3.263532 3.263465 3.945835 18 O 7.030422 5.654927 3.226619 3.225962 4.252538 19 O 5.616897 4.957329 4.446439 4.445703 4.755093 16 17 18 19 16 H 0.000000 17 S 3.945701 0.000000 18 O 4.253503 1.406021 0.000000 19 O 4.756484 1.404375 2.636082 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5094823 0.5963022 0.5822347 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9562685984 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123213883586E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-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 -0.000186285 0.000004906 -0.000240057 2 6 -0.000186099 -0.000004706 -0.000239772 3 6 -0.000088044 0.000007303 -0.000093308 4 6 0.000019349 -0.000004535 0.000040320 5 6 0.000019274 0.000004536 0.000040235 6 6 -0.000088288 -0.000007243 -0.000093523 7 6 -0.000281355 -0.000007052 -0.000363315 8 6 -0.000280639 0.000007237 -0.000362563 9 1 -0.000007751 0.000000770 -0.000008857 10 1 0.000011331 0.000001064 0.000010584 11 1 0.000011322 -0.000001067 0.000010577 12 1 -0.000007787 -0.000000765 -0.000008884 13 1 -0.000030971 -0.000000312 -0.000037244 14 1 -0.000030900 0.000000332 -0.000037174 15 1 -0.000023775 0.000000521 -0.000032015 16 1 -0.000023864 -0.000000509 -0.000032110 17 16 0.000492806 0.000004326 0.000843294 18 8 -0.000006451 -0.000002166 0.000118677 19 8 0.000688128 -0.000002638 0.000485135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843294 RMS 0.000202128 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 = 0.005963505 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.26012 # 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 -0.858416 0.744299 -0.908536 2 6 0 -0.858297 -0.743956 -0.908656 3 6 0 -1.924911 -1.416469 -0.146905 4 6 0 -2.869652 -0.729258 0.523018 5 6 0 -2.869726 0.729050 0.523195 6 6 0 -1.925072 1.416519 -0.146586 7 6 0 0.063637 1.471260 -1.561970 8 6 0 0.063934 -1.470666 -1.562115 9 1 0 -1.912179 -2.506619 -0.155019 10 1 0 -3.657813 -1.229259 1.084454 11 1 0 -3.657926 1.228834 1.084769 12 1 0 -1.912458 2.506672 -0.154444 13 1 0 0.865840 1.043681 -2.147382 14 1 0 0.866133 -1.042874 -2.147381 15 1 0 0.072845 -2.550764 -1.569679 16 1 0 0.072374 2.551359 -1.569365 17 16 0 2.037435 0.000459 0.742524 18 8 0 3.159046 -0.000394 -0.105358 19 8 0 1.738554 -0.001173 2.114767 --------------------------------------------------------------------- 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 2.438229 1.346697 7 C 1.343736 2.486757 3.780966 4.218251 3.674697 8 C 2.486758 1.343736 2.441570 3.674697 4.218249 9 H 3.499525 2.187606 1.090255 2.129672 3.441863 10 H 3.962773 3.470634 2.134067 1.089224 2.184278 11 H 3.470634 3.962773 3.393816 2.184277 1.089225 12 H 2.187605 3.499524 3.923168 3.441863 2.129671 13 H 2.144161 2.775380 4.224042 4.922220 4.602762 14 H 2.775390 2.144166 3.454186 4.602768 4.922228 15 H 3.487377 2.137412 2.702210 4.044200 4.878116 16 H 2.137412 3.487375 4.664354 4.878118 4.044202 17 S 3.415442 3.415525 4.301041 4.965901 4.965801 18 O 4.164092 4.163798 5.277652 6.105022 6.105182 19 O 4.054669 4.054189 4.532019 4.929436 4.929764 6 7 8 9 10 6 C 0.000000 7 C 2.441571 0.000000 8 C 3.780966 2.941926 0.000000 9 H 3.923169 4.659065 2.637830 0.000000 10 H 3.393818 5.305238 4.573184 2.493027 0.000000 11 H 2.134068 4.573185 5.305237 4.305615 2.458094 12 H 1.090254 2.637831 4.659064 5.013292 4.305615 13 H 3.454183 1.081232 2.703244 4.928644 6.006202 14 H 4.224052 2.703253 1.081232 3.719015 5.562876 15 H 4.664354 4.022042 1.080161 2.437936 4.765355 16 H 2.702212 1.080159 4.022040 5.614443 5.937182 17 S 4.300837 3.371917 3.371983 4.763452 5.836521 18 O 5.278029 3.724116 3.723379 5.656938 7.028181 19 O 4.532739 4.300209 4.299211 4.975645 5.629434 11 12 13 14 15 11 H 0.000000 12 H 2.493026 0.000000 13 H 5.562872 3.719016 0.000000 14 H 6.006210 4.928655 2.086555 0.000000 15 H 5.937180 5.614443 3.725938 1.799104 0.000000 16 H 4.765358 2.437941 1.799107 3.725945 5.102123 17 S 5.836366 4.763119 3.288237 3.288167 3.964169 18 O 7.028407 5.657556 3.243262 3.242541 4.263010 19 O 5.629903 4.976795 4.474289 4.473495 4.780182 16 17 18 19 16 H 0.000000 17 S 3.964010 0.000000 18 O 4.264071 1.406028 0.000000 19 O 4.781673 1.404416 2.635669 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5012673 0.5945228 0.5793086 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6775870919 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124101793491E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-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=7.44D-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 -0.000179511 0.000004845 -0.000230216 2 6 -0.000179313 -0.000004641 -0.000229913 3 6 -0.000085332 0.000007123 -0.000090490 4 6 0.000017491 -0.000004428 0.000035933 5 6 0.000017414 0.000004434 0.000035841 6 6 -0.000085580 -0.000007067 -0.000090718 7 6 -0.000270733 -0.000006856 -0.000347081 8 6 -0.000269981 0.000007024 -0.000346290 9 1 -0.000007495 0.000000750 -0.000008553 10 1 0.000010799 0.000001034 0.000009776 11 1 0.000010789 -0.000001038 0.000009769 12 1 -0.000007530 -0.000000747 -0.000008582 13 1 -0.000029922 -0.000000251 -0.000035521 14 1 -0.000029846 0.000000272 -0.000035447 15 1 -0.000022832 0.000000499 -0.000030504 16 1 -0.000022927 -0.000000489 -0.000030604 17 16 0.000476202 0.000004626 0.000815166 18 8 -0.000012719 -0.000002288 0.000112757 19 8 0.000671026 -0.000002802 0.000464676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815166 RMS 0.000195097 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 = 0.006244721 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.50443 # 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 -0.863853 0.744289 -0.915451 2 6 0 -0.863727 -0.743941 -0.915562 3 6 0 -1.927403 -1.416458 -0.149704 4 6 0 -2.869324 -0.729259 0.524190 5 6 0 -2.869401 0.729050 0.524364 6 6 0 -1.927571 1.416510 -0.149392 7 6 0 0.055599 1.471204 -1.572551 8 6 0 0.055919 -1.470603 -1.572671 9 1 0 -1.914873 -2.506606 -0.158118 10 1 0 -3.655217 -1.229254 1.088792 11 1 0 -3.655333 1.228827 1.089105 12 1 0 -1.915164 2.506661 -0.157554 13 1 0 0.855928 1.043373 -2.160327 14 1 0 0.856246 -1.042559 -2.160295 15 1 0 0.064743 -2.550677 -1.580607 16 1 0 0.064239 2.551279 -1.580331 17 16 0 2.042738 0.000515 0.751605 18 8 0 3.159093 -0.000449 -0.103201 19 8 0 1.753641 -0.001241 2.125987 --------------------------------------------------------------------- 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 2.875034 2.438223 1.458309 0.000000 6 C 1.473168 2.527119 2.832968 2.438224 1.346697 7 C 1.343718 2.486697 3.780923 4.218239 3.674707 8 C 2.486697 1.343718 2.441584 3.674706 4.218237 9 H 3.499502 2.187606 1.090253 2.129668 3.441857 10 H 3.962774 3.470646 2.134071 1.089219 2.184272 11 H 3.470646 3.962773 3.393806 2.184271 1.089219 12 H 2.187605 3.499501 3.923146 3.441857 2.129667 13 H 2.144018 2.775093 4.223778 4.922028 4.602655 14 H 2.775104 2.144024 3.454125 4.602661 4.922036 15 H 3.487338 2.137437 2.702329 4.044315 4.878188 16 H 2.137436 3.487336 4.664361 4.878190 4.044317 17 S 3.432280 3.432375 4.310707 4.971182 4.971068 18 O 4.171148 4.170826 5.280122 6.104637 6.104813 19 O 4.081352 4.080838 4.553208 4.946471 4.946821 6 7 8 9 10 6 C 0.000000 7 C 2.441585 0.000000 8 C 3.780923 2.941806 0.000000 9 H 3.923147 4.659008 2.637856 0.000000 10 H 3.393808 5.305222 4.573201 2.493033 0.000000 11 H 2.134072 4.573203 5.305220 4.305604 2.458081 12 H 1.090252 2.637858 4.659007 5.013268 4.305604 13 H 3.454122 1.081224 2.702855 4.928339 6.006000 14 H 4.223789 2.702865 1.081225 3.719039 5.562798 15 H 4.664362 4.021900 1.080140 2.438093 4.765496 16 H 2.702331 1.080138 4.021897 5.614426 5.937256 17 S 4.310475 3.393133 3.393213 4.772414 5.838897 18 O 5.280536 3.735830 3.735021 5.659414 7.026068 19 O 4.553976 4.327889 4.326818 4.995196 5.642653 11 12 13 14 15 11 H 0.000000 12 H 2.493032 0.000000 13 H 5.562794 3.719040 0.000000 14 H 6.006009 4.928351 2.085932 0.000000 15 H 5.937254 5.614426 3.725486 1.799149 0.000000 16 H 4.765500 2.438098 1.799152 3.725493 5.101956 17 S 5.838722 4.772036 3.312916 3.312843 3.982494 18 O 7.026316 5.660091 3.259739 3.258946 4.273335 19 O 5.643155 4.996425 4.502176 4.501319 4.805293 16 17 18 19 16 H 0.000000 17 S 3.982308 0.000000 18 O 4.274499 1.406038 0.000000 19 O 4.806894 1.404460 2.635256 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4932348 0.5927210 0.5763948 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4012285240 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124957001986E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-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=6.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000172731 0.000004738 -0.000220457 2 6 -0.000172536 -0.000004544 -0.000220145 3 6 -0.000082624 0.000006948 -0.000087703 4 6 0.000015714 -0.000004308 0.000031764 5 6 0.000015631 0.000004316 0.000031665 6 6 -0.000082878 -0.000006890 -0.000087933 7 6 -0.000260040 -0.000006646 -0.000331043 8 6 -0.000259237 0.000006806 -0.000330199 9 1 -0.000007243 0.000000731 -0.000008264 10 1 0.000010280 0.000001008 0.000008997 11 1 0.000010271 -0.000001011 0.000008988 12 1 -0.000007280 -0.000000728 -0.000008296 13 1 -0.000028840 -0.000000201 -0.000033811 14 1 -0.000028760 0.000000219 -0.000033733 15 1 -0.000021895 0.000000480 -0.000029032 16 1 -0.000021999 -0.000000468 -0.000029140 17 16 0.000459457 0.000004929 0.000787155 18 8 -0.000019023 -0.000002411 0.000106953 19 8 0.000653733 -0.000002968 0.000444233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787155 RMS 0.000188087 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 = 0.006555141 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.74874 # 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 0.744279 -0.922328 2 6 0 -0.869155 -0.743926 -0.922430 3 6 0 -1.929911 -1.416447 -0.152524 4 6 0 -2.869035 -0.729260 0.525275 5 6 0 -2.869114 0.729051 0.525446 6 6 0 -1.930087 1.416502 -0.152220 7 6 0 0.047584 1.471148 -1.583037 8 6 0 0.047929 -1.470541 -1.583127 9 1 0 -1.917579 -2.506593 -0.161229 10 1 0 -3.652677 -1.229249 1.092992 11 1 0 -3.652797 1.228819 1.093302 12 1 0 -1.917884 2.506650 -0.160678 13 1 0 0.846036 1.043077 -2.173174 14 1 0 0.846382 -1.042256 -2.173109 15 1 0 0.056676 -2.550593 -1.591408 16 1 0 0.056134 2.551201 -1.591176 17 16 0 2.048043 0.000577 0.760705 18 8 0 3.159006 -0.000509 -0.101117 19 8 0 1.768906 -0.001315 2.137192 --------------------------------------------------------------------- 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 2.875039 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 2.438219 1.346697 7 C 1.343701 2.486637 3.780881 4.218227 3.674717 8 C 2.486638 1.343701 2.441598 3.674716 4.218225 9 H 3.499479 2.187606 1.090251 2.129664 3.441850 10 H 3.962774 3.470658 2.134075 1.089214 2.184266 11 H 3.470657 3.962773 3.393796 2.184265 1.089214 12 H 2.187605 3.499477 3.923124 3.441850 2.129663 13 H 2.143883 2.774819 4.223525 4.921845 4.602554 14 H 2.774831 2.143890 3.454068 4.602560 4.921853 15 H 3.487299 2.137461 2.702443 4.044426 4.878256 16 H 2.137460 3.487297 4.664368 4.878258 4.044428 17 S 3.449134 3.449242 4.320424 4.976519 4.976390 18 O 4.178069 4.177715 5.282481 6.104156 6.104349 19 O 4.108119 4.107568 4.574565 4.963735 4.964110 6 7 8 9 10 6 C 0.000000 7 C 2.441600 0.000000 8 C 3.780881 2.941689 0.000000 9 H 3.923125 4.658952 2.637882 0.000000 10 H 3.393798 5.305206 4.573218 2.493039 0.000000 11 H 2.134076 4.573220 5.305204 4.305594 2.458069 12 H 1.090249 2.637884 4.658951 5.013243 4.305594 13 H 3.454064 1.081217 2.702481 4.928048 6.005808 14 H 4.223537 2.702492 1.081218 3.719062 5.562725 15 H 4.664368 4.021760 1.080119 2.438243 4.765632 16 H 2.702446 1.080117 4.021758 5.614408 5.937326 17 S 4.320162 3.414314 3.414409 4.781425 5.841327 18 O 5.282935 3.747373 3.746484 5.661783 7.023868 19 O 4.575386 4.355593 4.354441 5.014910 5.656123 11 12 13 14 15 11 H 0.000000 12 H 2.493039 0.000000 13 H 5.562721 3.719064 0.000000 14 H 6.005817 4.928060 2.085334 0.000000 15 H 5.937324 5.614408 3.725051 1.799192 0.000000 16 H 4.765636 2.438249 1.799195 3.725060 5.101793 17 S 5.841129 4.780996 3.337555 3.337477 4.000805 18 O 7.024140 5.662526 3.276022 3.275151 4.283497 19 O 5.656660 5.016224 4.530088 4.529160 4.830424 16 17 18 19 16 H 0.000000 17 S 4.000591 0.000000 18 O 4.284776 1.406050 0.000000 19 O 4.832147 1.404506 2.634844 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4853851 0.5908976 0.5734942 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1272662989 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125779584108E-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=6.47D-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 -0.000165894 0.000004651 -0.000210747 2 6 -0.000165683 -0.000004451 -0.000210402 3 6 -0.000079934 0.000006766 -0.000084926 4 6 0.000013987 -0.000004195 0.000027768 5 6 0.000013908 0.000004207 0.000027667 6 6 -0.000080200 -0.000006711 -0.000085173 7 6 -0.000249253 -0.000006444 -0.000315131 8 6 -0.000248405 0.000006589 -0.000314245 9 1 -0.000006992 0.000000713 -0.000007974 10 1 0.000009767 0.000000981 0.000008245 11 1 0.000009758 -0.000000983 0.000008236 12 1 -0.000007030 -0.000000710 -0.000008006 13 1 -0.000027729 -0.000000155 -0.000032113 14 1 -0.000027643 0.000000171 -0.000032031 15 1 -0.000020949 0.000000460 -0.000027573 16 1 -0.000021055 -0.000000451 -0.000027687 17 16 0.000442547 0.000005247 0.000759133 18 8 -0.000025387 -0.000002540 0.000101235 19 8 0.000636187 -0.000003145 0.000423725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759133 RMS 0.000181074 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 = 0.006906278 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.99306 # 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 -0.874722 0.744268 -0.929167 2 6 0 -0.874578 -0.743910 -0.929258 3 6 0 -1.932436 -1.416436 -0.155366 4 6 0 -2.868786 -0.729260 0.526272 5 6 0 -2.868869 0.729051 0.526440 6 6 0 -1.932621 1.416493 -0.155071 7 6 0 0.039597 1.471094 -1.593421 8 6 0 0.039969 -1.470480 -1.593479 9 1 0 -1.920301 -2.506580 -0.164355 10 1 0 -3.650197 -1.229244 1.097051 11 1 0 -3.650321 1.228812 1.097358 12 1 0 -1.920620 2.506639 -0.163818 13 1 0 0.836172 1.042793 -2.185912 14 1 0 0.836549 -1.041965 -2.185810 15 1 0 0.048646 -2.550510 -1.602081 16 1 0 0.048064 2.551124 -1.601897 17 16 0 2.053348 0.000645 0.769824 18 8 0 3.158773 -0.000574 -0.099112 19 8 0 1.784356 -0.001397 2.148379 --------------------------------------------------------------------- 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 2.438214 1.346697 7 C 1.343685 2.486579 3.780840 4.218216 3.674727 8 C 2.486579 1.343685 2.441613 3.674725 4.218214 9 H 3.499455 2.187605 1.090248 2.129661 3.441844 10 H 3.962773 3.470668 2.134079 1.089209 2.184260 11 H 3.470668 3.962772 3.393787 2.184258 1.089209 12 H 2.187604 3.499453 3.923102 3.441843 2.129660 13 H 2.143755 2.774555 4.223283 4.921670 4.602458 14 H 2.774568 2.143762 3.454014 4.602465 4.921679 15 H 3.487260 2.137484 2.702553 4.044533 4.878321 16 H 2.137482 3.487258 4.664372 4.878323 4.044535 17 S 3.465997 3.466121 4.330193 4.981915 4.981769 18 O 4.184838 4.184449 5.284718 6.103569 6.103781 19 O 4.134973 4.134381 4.596099 4.981239 4.981640 6 7 8 9 10 6 C 0.000000 7 C 2.441614 0.000000 8 C 3.780839 2.941573 0.000000 9 H 3.923104 4.658897 2.637908 0.000000 10 H 3.393789 5.305191 4.573235 2.493045 0.000000 11 H 2.134080 4.573237 5.305189 4.305583 2.458056 12 H 1.090247 2.637910 4.658896 5.013219 4.305583 13 H 3.454010 1.081211 2.702121 4.927767 6.005623 14 H 4.223295 2.702133 1.081213 3.719086 5.562656 15 H 4.664373 4.021623 1.080100 2.438388 4.765763 16 H 2.702556 1.080097 4.021621 5.614389 5.937393 17 S 4.329897 3.435453 3.435565 4.790485 5.843811 18 O 5.285216 3.758727 3.757752 5.664037 7.021575 19 O 4.596979 4.383319 4.382076 5.034795 5.669855 11 12 13 14 15 11 H 0.000000 12 H 2.493045 0.000000 13 H 5.562651 3.719087 0.000000 14 H 6.005633 4.927781 2.084758 0.000000 15 H 5.937391 5.614389 3.724632 1.799233 0.000000 16 H 4.765768 2.438394 1.799236 3.724641 5.101634 17 S 5.843587 4.790001 3.362137 3.362054 4.019099 18 O 7.021873 5.664851 3.292086 3.291129 4.293481 19 O 5.670430 5.036203 4.558011 4.557007 4.855576 16 17 18 19 16 H 0.000000 17 S 4.018852 0.000000 18 O 4.294886 1.406065 0.000000 19 O 4.857432 1.404555 2.634434 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4777191 0.5890530 0.5706075 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8557755983 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126569509125E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-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 -0.000158993 0.000004544 -0.000201045 2 6 -0.000158771 -0.000004344 -0.000200680 3 6 -0.000077225 0.000006582 -0.000082122 4 6 0.000012279 -0.000004082 0.000023916 5 6 0.000012197 0.000004098 0.000023808 6 6 -0.000077501 -0.000006529 -0.000082382 7 6 -0.000238338 -0.000006231 -0.000299292 8 6 -0.000237442 0.000006364 -0.000298355 9 1 -0.000006744 0.000000694 -0.000007690 10 1 0.000009253 0.000000953 0.000007512 11 1 0.000009245 -0.000000954 0.000007503 12 1 -0.000006783 -0.000000691 -0.000007723 13 1 -0.000026587 -0.000000113 -0.000030425 14 1 -0.000026496 0.000000129 -0.000030338 15 1 -0.000019998 0.000000442 -0.000026137 16 1 -0.000020110 -0.000000435 -0.000026256 17 16 0.000425509 0.000005574 0.000731048 18 8 -0.000031828 -0.000002672 0.000095561 19 8 0.000618334 -0.000003330 0.000403095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731048 RMS 0.000174042 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 = 0.007303991 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.23737 # 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 -0.880149 0.744257 -0.935964 2 6 0 -0.879995 -0.743895 -0.936044 3 6 0 -1.934980 -1.416425 -0.158232 4 6 0 -2.868581 -0.729260 0.527178 5 6 0 -2.868667 0.729051 0.527343 6 6 0 -1.935174 1.416485 -0.157946 7 6 0 0.031644 1.471040 -1.603700 8 6 0 0.032045 -1.470419 -1.603722 9 1 0 -1.923038 -2.506567 -0.167498 10 1 0 -3.647782 -1.229239 1.100965 11 1 0 -3.647911 1.228805 1.101268 12 1 0 -1.923373 2.506628 -0.166976 13 1 0 0.826348 1.042520 -2.198529 14 1 0 0.826759 -1.041684 -2.198387 15 1 0 0.040659 -2.550429 -1.612623 16 1 0 0.040033 2.551050 -1.612492 17 16 0 2.058649 0.000721 0.778965 18 8 0 3.158382 -0.000646 -0.097193 19 8 0 1.800001 -0.001488 2.159549 --------------------------------------------------------------------- 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 2.875047 2.468948 1.346697 0.000000 5 C 2.468947 2.875046 2.438207 1.458311 0.000000 6 C 1.473187 2.527069 2.832910 2.438209 1.346698 7 C 1.343671 2.486521 3.780799 4.218206 3.674737 8 C 2.486521 1.343670 2.441627 3.674736 4.218203 9 H 3.499430 2.187605 1.090246 2.129658 3.441837 10 H 3.962771 3.470678 2.134083 1.089204 2.184253 11 H 3.470678 3.962770 3.393777 2.184252 1.089204 12 H 2.187604 3.499429 3.923080 3.441837 2.129657 13 H 2.143634 2.774302 4.223050 4.921502 4.602367 14 H 2.774316 2.143641 3.453963 4.602374 4.921512 15 H 3.487221 2.137506 2.702659 4.044636 4.878384 16 H 2.137504 3.487218 4.664376 4.878386 4.044639 17 S 3.482867 3.483007 4.340013 4.987371 4.987206 18 O 4.191438 4.191012 5.286822 6.102868 6.103100 19 O 4.161915 4.161279 4.617817 4.998994 4.999424 6 7 8 9 10 6 C 0.000000 7 C 2.441629 0.000000 8 C 3.780798 2.941459 0.000000 9 H 3.923082 4.658842 2.637933 0.000000 10 H 3.393779 5.305176 4.573252 2.493052 0.000000 11 H 2.134083 4.573254 5.305173 4.305573 2.458044 12 H 1.090244 2.637936 4.658841 5.013195 4.305573 13 H 3.453959 1.081206 2.701772 4.927497 6.005447 14 H 4.223063 2.701785 1.081207 3.719109 5.562591 15 H 4.664377 4.021489 1.080081 2.438528 4.765890 16 H 2.702662 1.080078 4.021486 5.614369 5.937458 17 S 4.339679 3.456542 3.456671 4.799596 5.846353 18 O 5.287368 3.769870 3.768800 5.666164 7.019181 19 O 4.618762 4.411062 4.409721 5.054858 5.683865 11 12 13 14 15 11 H 0.000000 12 H 2.493052 0.000000 13 H 5.562586 3.719111 0.000000 14 H 6.005457 4.927512 2.084204 0.000000 15 H 5.937455 5.614369 3.724228 1.799273 0.000000 16 H 4.765895 2.438535 1.799276 3.724238 5.101479 17 S 5.846102 4.799050 3.386648 3.386559 4.037368 18 O 7.019508 5.667057 3.307899 3.306848 4.303268 19 O 5.684481 5.056370 4.585935 4.584846 4.880745 16 17 18 19 16 H 0.000000 17 S 4.037085 0.000000 18 O 4.304810 1.406082 0.000000 19 O 4.882748 1.404606 2.634024 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4702382 0.5871875 0.5677355 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5868364062 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127326693199E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-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=7.08D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000152011 0.000004434 -0.000191332 2 6 -0.000151781 -0.000004232 -0.000190947 3 6 -0.000074499 0.000006390 -0.000079289 4 6 0.000010561 -0.000003964 0.000020189 5 6 0.000010479 0.000003985 0.000020075 6 6 -0.000074787 -0.000006338 -0.000079565 7 6 -0.000227298 -0.000006009 -0.000283511 8 6 -0.000226347 0.000006130 -0.000282519 9 1 -0.000006495 0.000000674 -0.000007405 10 1 0.000008736 0.000000925 0.000006798 11 1 0.000008727 -0.000000925 0.000006788 12 1 -0.000006537 -0.000000672 -0.000007440 13 1 -0.000025415 -0.000000075 -0.000028744 14 1 -0.000025317 0.000000089 -0.000028652 15 1 -0.000019040 0.000000425 -0.000024715 16 1 -0.000019158 -0.000000418 -0.000024840 17 16 0.000408373 0.000005919 0.000702856 18 8 -0.000038349 -0.000002812 0.000089936 19 8 0.000600158 -0.000003525 0.000382317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702856 RMS 0.000166986 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007756184 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.48168 # 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 -0.885567 0.744246 -0.942716 2 6 0 -0.885402 -0.743879 -0.942783 3 6 0 -1.937542 -1.416415 -0.161123 4 6 0 -2.868423 -0.729260 0.527989 5 6 0 -2.868514 0.729051 0.528150 6 6 0 -1.937747 1.416476 -0.160847 7 6 0 0.023729 1.470987 -1.613866 8 6 0 0.024163 -1.470359 -1.613850 9 1 0 -1.925794 -2.506554 -0.170661 10 1 0 -3.645440 -1.229233 1.104726 11 1 0 -3.645573 1.228798 1.105026 12 1 0 -1.926146 2.506617 -0.170156 13 1 0 0.816574 1.042256 -2.211013 14 1 0 0.817022 -1.041413 -2.210825 15 1 0 0.032722 -2.550350 -1.623030 16 1 0 0.032046 2.550977 -1.622956 17 16 0 2.063947 0.000805 0.788127 18 8 0 3.157818 -0.000725 -0.095368 19 8 0 1.815852 -0.001588 2.170700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488125 0.000000 3 C 2.527052 1.473193 0.000000 4 C 2.875050 2.468959 1.346698 0.000000 5 C 2.468959 2.875048 2.438202 1.458312 0.000000 6 C 1.473192 2.527052 2.832891 2.438204 1.346699 7 C 1.343657 2.486464 3.780758 4.218196 3.674747 8 C 2.486464 1.343656 2.441641 3.674746 4.218193 9 H 3.499406 2.187604 1.090244 2.129656 3.441830 10 H 3.962769 3.470688 2.134087 1.089199 2.184247 11 H 3.470688 3.962767 3.393767 2.184245 1.089199 12 H 2.187603 3.499404 3.923059 3.441830 2.129654 13 H 2.143518 2.774059 4.222826 4.921341 4.602280 14 H 2.774074 2.143526 3.453915 4.602287 4.921352 15 H 3.487182 2.137527 2.702762 4.044736 4.878444 16 H 2.137526 3.487179 4.664379 4.878446 4.044739 17 S 3.499737 3.499895 4.349885 4.992890 4.992705 18 O 4.197849 4.197382 5.288780 6.102042 6.102296 19 O 4.188949 4.188263 4.639730 5.017015 5.017478 6 7 8 9 10 6 C 0.000000 7 C 2.441643 0.000000 8 C 3.780758 2.941346 0.000000 9 H 3.923060 4.658788 2.637958 0.000000 10 H 3.393769 5.305161 4.573268 2.493059 0.000000 11 H 2.134087 4.573271 5.305158 4.305563 2.458031 12 H 1.090242 2.637962 4.658787 5.013171 4.305563 13 H 3.453911 1.081202 2.701435 4.927237 6.005277 14 H 4.222840 2.701449 1.081203 3.719133 5.562529 15 H 4.664379 4.021357 1.080063 2.438663 4.766013 16 H 2.702765 1.080060 4.021354 5.614349 5.937520 17 S 4.349509 3.477570 3.477720 4.808759 5.848960 18 O 5.289379 3.780778 3.779603 5.668153 7.016679 19 O 4.640746 4.438820 4.437370 5.075110 5.698169 11 12 13 14 15 11 H 0.000000 12 H 2.493058 0.000000 13 H 5.562523 3.719134 0.000000 14 H 6.005288 4.927252 2.083668 0.000000 15 H 5.937516 5.614349 3.723837 1.799311 0.000000 16 H 4.766018 2.438670 1.799315 3.723847 5.101326 17 S 5.848677 4.808143 3.411070 3.410975 4.055606 18 O 7.017037 5.669131 3.323430 3.322275 4.312836 19 O 5.698831 5.076736 4.613846 4.612663 4.905927 16 17 18 19 16 H 0.000000 17 S 4.055283 0.000000 18 O 4.314529 1.406101 0.000000 19 O 4.908094 1.404659 2.633617 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4629443 0.5853015 0.5648789 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3205354416 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128051040974E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-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 -0.000144954 0.000004314 -0.000181612 2 6 -0.000144712 -0.000004110 -0.000181198 3 6 -0.000071755 0.000006190 -0.000076421 4 6 0.000008821 -0.000003842 0.000016577 5 6 0.000008737 0.000003868 0.000016455 6 6 -0.000072057 -0.000006139 -0.000076713 7 6 -0.000216135 -0.000005776 -0.000267780 8 6 -0.000215129 0.000005884 -0.000266736 9 1 -0.000006247 0.000000654 -0.000007120 10 1 0.000008209 0.000000895 0.000006100 11 1 0.000008201 -0.000000895 0.000006090 12 1 -0.000006291 -0.000000651 -0.000007157 13 1 -0.000024216 -0.000000040 -0.000027073 14 1 -0.000024112 0.000000054 -0.000026977 15 1 -0.000018075 0.000000407 -0.000023304 16 1 -0.000018201 -0.000000402 -0.000023437 17 16 0.000391194 0.000006274 0.000674554 18 8 -0.000044938 -0.000002956 0.000084372 19 8 0.000581661 -0.000003730 0.000361378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674554 RMS 0.000159909 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 = 0.008273902 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 = 11.72599 # 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 -0.890972 0.744235 -0.949420 2 6 0 -0.890795 -0.743863 -0.949473 3 6 0 -1.940125 -1.416404 -0.164039 4 6 0 -2.868319 -0.729260 0.528700 5 6 0 -2.868414 0.729051 0.528857 6 6 0 -1.940341 1.416468 -0.163775 7 6 0 0.015861 1.470935 -1.623913 8 6 0 0.016331 -1.470301 -1.623853 9 1 0 -1.928569 -2.506540 -0.173844 10 1 0 -3.643179 -1.229228 1.108326 11 1 0 -3.643317 1.228791 1.108622 12 1 0 -1.928939 2.506606 -0.173358 13 1 0 0.806862 1.042001 -2.223348 14 1 0 0.807352 -1.041150 -2.223110 15 1 0 0.024841 -2.550272 -1.633294 16 1 0 0.024110 2.550905 -1.633285 17 16 0 2.069240 0.000899 0.797313 18 8 0 3.157065 -0.000813 -0.093648 19 8 0 1.831921 -0.001700 2.181831 --------------------------------------------------------------------- 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 2.438197 1.458311 0.000000 6 C 1.473198 2.527034 2.832872 2.438199 1.346700 7 C 1.343644 2.486408 3.780719 4.218186 3.674758 8 C 2.486408 1.343643 2.441656 3.674756 4.218182 9 H 3.499381 2.187603 1.090242 2.129654 3.441824 10 H 3.962766 3.470697 2.134090 1.089193 2.184240 11 H 3.470697 3.962764 3.393757 2.184238 1.089194 12 H 2.187602 3.499379 3.923037 3.441823 2.129652 13 H 2.143407 2.773824 4.222610 4.921187 4.602197 14 H 2.773840 2.143416 3.453870 4.602205 4.921198 15 H 3.487144 2.137548 2.702861 4.044833 4.878502 16 H 2.137546 3.487140 4.664380 4.878505 4.044836 17 S 3.516601 3.516779 4.359811 4.998478 4.998270 18 O 4.204051 4.203538 5.290577 6.101083 6.101361 19 O 4.216076 4.215336 4.661848 5.035320 5.035819 6 7 8 9 10 6 C 0.000000 7 C 2.441658 0.000000 8 C 3.780718 2.941235 0.000000 9 H 3.923039 4.658735 2.637983 0.000000 10 H 3.393760 5.305146 4.573285 2.493066 0.000000 11 H 2.134091 4.573288 5.305143 4.305553 2.458019 12 H 1.090240 2.637987 4.658734 5.013147 4.305553 13 H 3.453865 1.081198 2.701109 4.926985 6.005114 14 H 4.222625 2.701123 1.081200 3.719156 5.562469 15 H 4.664381 4.021228 1.080046 2.438794 4.766131 16 H 2.702864 1.080043 4.021224 5.614328 5.937579 17 S 4.359389 3.498529 3.498700 4.817974 5.851638 18 O 5.291234 3.791426 3.790136 5.669989 7.014062 19 O 4.662942 4.466588 4.465018 5.095559 5.712789 11 12 13 14 15 11 H 0.000000 12 H 2.493065 0.000000 13 H 5.562464 3.719158 0.000000 14 H 6.005125 4.927002 2.083151 0.000000 15 H 5.937576 5.614329 3.723458 1.799348 0.000000 16 H 4.766137 2.438801 1.799352 3.723470 5.101177 17 S 5.851320 4.817283 3.435387 3.435284 4.073805 18 O 7.014455 5.671062 3.338643 3.337373 4.322161 19 O 5.713503 5.097312 4.641730 4.640442 4.931119 16 17 18 19 16 H 0.000000 17 S 4.073438 0.000000 18 O 4.324021 1.406121 0.000000 19 O 4.933466 1.404713 2.633213 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4558399 0.5833951 0.5620385 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0569642511 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128742491654E-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=6.51D-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=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.50D-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 -0.000137823 0.000004184 -0.000171877 2 6 -0.000137573 -0.000003982 -0.000171434 3 6 -0.000069005 0.000005979 -0.000073533 4 6 0.000007052 -0.000003714 0.000013084 5 6 0.000006958 0.000003745 0.000012950 6 6 -0.000069322 -0.000005927 -0.000073839 7 6 -0.000204881 -0.000005528 -0.000252131 8 6 -0.000203812 0.000005627 -0.000251028 9 1 -0.000005997 0.000000633 -0.000006832 10 1 0.000007672 0.000000864 0.000005423 11 1 0.000007665 -0.000000863 0.000005410 12 1 -0.000006043 -0.000000628 -0.000006869 13 1 -0.000022992 -0.000000009 -0.000025415 14 1 -0.000022881 0.000000019 -0.000025311 15 1 -0.000017104 0.000000390 -0.000021902 16 1 -0.000017235 -0.000000384 -0.000022041 17 16 0.000374031 0.000006640 0.000646156 18 8 -0.000051573 -0.000003102 0.000078907 19 8 0.000562862 -0.000003944 0.000340282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646156 RMS 0.000152823 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008868004 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 = 11.97030 # 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 -0.896361 0.744224 -0.956072 2 6 0 -0.896170 -0.743847 -0.956109 3 6 0 -1.942731 -1.416393 -0.166983 4 6 0 -2.868275 -0.729259 0.529304 5 6 0 -2.868374 0.729051 0.529457 6 6 0 -1.942959 1.416460 -0.166732 7 6 0 0.008046 1.470884 -1.633831 8 6 0 0.008557 -1.470243 -1.633724 9 1 0 -1.931365 -2.506527 -0.177050 10 1 0 -3.641009 -1.229222 1.111756 11 1 0 -3.641152 1.228784 1.112047 12 1 0 -1.931756 2.506595 -0.176584 13 1 0 0.797224 1.041754 -2.235519 14 1 0 0.797761 -1.040897 -2.235226 15 1 0 0.017023 -2.550196 -1.643408 16 1 0 0.016231 2.550836 -1.643471 17 16 0 2.074527 0.001003 0.806522 18 8 0 3.156107 -0.000909 -0.092044 19 8 0 1.848222 -0.001823 2.192939 --------------------------------------------------------------------- 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 2.468980 2.875052 2.438191 1.458311 0.000000 6 C 1.473202 2.527016 2.832853 2.438194 1.346701 7 C 1.343631 2.486352 3.780680 4.218176 3.674769 8 C 2.486353 1.343631 2.441670 3.674767 4.218172 9 H 3.499355 2.187602 1.090240 2.129652 3.441817 10 H 3.962763 3.470705 2.134094 1.089188 2.184233 11 H 3.470705 3.962761 3.393747 2.184231 1.089188 12 H 2.187601 3.499353 3.923015 3.441817 2.129650 13 H 2.143302 2.773598 4.222402 4.921039 4.602118 14 H 2.773616 2.143311 3.453827 4.602127 4.921051 15 H 3.487105 2.137568 2.702957 4.044927 4.878557 16 H 2.137566 3.487102 4.664381 4.878561 4.044930 17 S 3.533453 3.533654 4.369792 5.004141 5.003907 18 O 4.210019 4.209455 5.292198 6.099979 6.100285 19 O 4.243299 4.242498 4.684182 5.053928 5.054466 6 7 8 9 10 6 C 0.000000 7 C 2.441672 0.000000 8 C 3.780679 2.941127 0.000000 9 H 3.923018 4.658683 2.638007 0.000000 10 H 3.393750 5.305132 4.573301 2.493073 0.000000 11 H 2.134095 4.573304 5.305128 4.305543 2.458007 12 H 1.090238 2.638011 4.658681 5.013122 4.305543 13 H 3.453822 1.081195 2.700793 4.926743 6.004956 14 H 4.222419 2.700809 1.081197 3.719179 5.562413 15 H 4.664382 4.021101 1.080030 2.438919 4.766246 16 H 2.702960 1.080026 4.021098 5.614307 5.937636 17 S 4.369317 3.519406 3.519601 4.827244 5.854397 18 O 5.292918 3.801785 3.800366 5.671659 7.011324 19 O 4.685363 4.494361 4.492657 5.116215 5.727750 11 12 13 14 15 11 H 0.000000 12 H 2.493072 0.000000 13 H 5.562407 3.719181 0.000000 14 H 6.004969 4.926761 2.082651 0.000000 15 H 5.937632 5.614308 3.723093 1.799385 0.000000 16 H 4.766252 2.438928 1.799388 3.723105 5.101032 17 S 5.854040 4.826468 3.459578 3.459467 4.091955 18 O 7.011755 5.672836 3.353499 3.352103 4.331217 19 O 5.728521 5.118108 4.669571 4.668167 4.956314 16 17 18 19 16 H 0.000000 17 S 4.091540 0.000000 18 O 4.333261 1.406144 0.000000 19 O 4.958861 1.404768 2.632814 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4489282 0.5814685 0.5592151 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7962240872 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129401039734E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-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=2.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=6.15D-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 -0.000130660 0.000004047 -0.000162164 2 6 -0.000130389 -0.000003833 -0.000161692 3 6 -0.000066229 0.000005752 -0.000070579 4 6 0.000005219 -0.000003579 0.000009680 5 6 0.000005133 0.000003615 0.000009547 6 6 -0.000066561 -0.000005701 -0.000070910 7 6 -0.000193537 -0.000005270 -0.000236561 8 6 -0.000192406 0.000005354 -0.000235396 9 1 -0.000005749 0.000000608 -0.000006544 10 1 0.000007124 0.000000830 0.000004760 11 1 0.000007115 -0.000000829 0.000004748 12 1 -0.000005796 -0.000000607 -0.000006585 13 1 -0.000021750 0.000000020 -0.000023773 14 1 -0.000021630 -0.000000008 -0.000023665 15 1 -0.000016132 0.000000371 -0.000020522 16 1 -0.000016274 -0.000000368 -0.000020672 17 16 0.000356956 0.000007018 0.000617708 18 8 -0.000058234 -0.000003254 0.000073576 19 8 0.000543801 -0.000004166 0.000319045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617708 RMS 0.000145742 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 = 0.009555399 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 = 12.21461 # 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 -0.901730 0.744213 -0.962665 2 6 0 -0.901524 -0.743831 -0.962684 3 6 0 -1.945361 -1.416382 -0.169955 4 6 0 -2.868299 -0.729259 0.529795 5 6 0 -2.868403 0.729051 0.529943 6 6 0 -1.945603 1.416452 -0.169719 7 6 0 0.000294 1.470834 -1.643612 8 6 0 0.000850 -1.470186 -1.643450 9 1 0 -1.934183 -2.506514 -0.180278 10 1 0 -3.638944 -1.229217 1.115003 11 1 0 -3.639093 1.228777 1.115289 12 1 0 -1.934597 2.506585 -0.179835 13 1 0 0.787676 1.041517 -2.247510 14 1 0 0.788265 -1.040652 -2.247155 15 1 0 0.009277 -2.550122 -1.653363 16 1 0 0.008417 2.550769 -1.653506 17 16 0 2.079806 0.001118 0.815756 18 8 0 3.154924 -0.001015 -0.090567 19 8 0 1.864769 -0.001961 2.204022 --------------------------------------------------------------------- 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 2.875056 2.468990 1.346701 0.000000 5 C 2.468989 2.875053 2.438186 1.458310 0.000000 6 C 1.473207 2.526998 2.832834 2.438188 1.346702 7 C 1.343620 2.486298 3.780642 4.218167 3.674779 8 C 2.486299 1.343619 2.441683 3.674777 4.218162 9 H 3.499330 2.187600 1.090238 2.129650 3.441811 10 H 3.962759 3.470713 2.134097 1.089182 2.184225 11 H 3.470713 3.962757 3.393737 2.184223 1.089183 12 H 2.187599 3.499328 3.922994 3.441810 2.129649 13 H 2.143201 2.773380 4.222202 4.920897 4.602042 14 H 2.773399 2.143211 3.453787 4.602052 4.920909 15 H 3.487068 2.137588 2.703049 4.045018 4.878611 16 H 2.137586 3.487064 4.664382 4.878615 4.045021 17 S 3.550285 3.550511 4.379829 5.009887 5.009625 18 O 4.215728 4.215108 5.293626 6.098721 6.099057 19 O 4.270620 4.269751 4.706744 5.072861 5.073444 6 7 8 9 10 6 C 0.000000 7 C 2.441686 0.000000 8 C 3.780640 2.941020 0.000000 9 H 3.922996 4.658631 2.638030 0.000000 10 H 3.393740 5.305118 4.573317 2.493080 0.000000 11 H 2.134098 4.573320 5.305114 4.305533 2.457994 12 H 1.090235 2.638034 4.658630 5.013098 4.305533 13 H 3.453781 1.081192 2.700488 4.926508 6.004805 14 H 4.222219 2.700505 1.081195 3.719201 5.562359 15 H 4.664383 4.020978 1.080014 2.439041 4.766356 16 H 2.703053 1.080010 4.020974 5.614285 5.937691 17 S 4.379297 3.540187 3.540408 4.836570 5.857249 18 O 5.294417 3.811822 3.810262 5.673146 7.008460 19 O 4.708022 4.522132 4.520279 5.137091 5.743080 11 12 13 14 15 11 H 0.000000 12 H 2.493079 0.000000 13 H 5.562352 3.719203 0.000000 14 H 6.004818 4.926528 2.082169 0.000000 15 H 5.937686 5.614287 3.722739 1.799420 0.000000 16 H 4.766363 2.439050 1.799424 3.722752 5.100891 17 S 5.856848 4.835699 3.483623 3.483502 4.110044 18 O 7.008933 5.674438 3.367958 3.366421 4.339974 19 O 5.743914 5.139139 4.697352 4.695819 4.981505 16 17 18 19 16 H 0.000000 17 S 4.109577 0.000000 18 O 4.342221 1.406167 0.000000 19 O 4.984275 1.404825 2.632421 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4422133 0.5795217 0.5564093 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5384280353 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130026761661E-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=2.62D-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 -0.000123467 0.000003903 -0.000152482 2 6 -0.000123189 -0.000003678 -0.000151991 3 6 -0.000063456 0.000005508 -0.000067613 4 6 0.000003341 -0.000003421 0.000006407 5 6 0.000003253 0.000003464 0.000006257 6 6 -0.000063803 -0.000005461 -0.000067965 7 6 -0.000182160 -0.000005002 -0.000221132 8 6 -0.000180949 0.000005072 -0.000219887 9 1 -0.000005501 0.000000582 -0.000006253 10 1 0.000006564 0.000000794 0.000004121 11 1 0.000006554 -0.000000792 0.000004109 12 1 -0.000005551 -0.000000582 -0.000006301 13 1 -0.000020487 0.000000048 -0.000022145 14 1 -0.000020362 -0.000000034 -0.000022035 15 1 -0.000015159 0.000000351 -0.000019157 16 1 -0.000015312 -0.000000351 -0.000019316 17 16 0.000340049 0.000007433 0.000589258 18 8 -0.000064889 -0.000003423 0.000068440 19 8 0.000524525 -0.000004412 0.000297688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589258 RMS 0.000138688 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 = 0.010352766 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 = 12.45892 # 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 -0.907074 0.744202 -0.969193 2 6 0 -0.906851 -0.743815 -0.969193 3 6 0 -1.948018 -1.416371 -0.172957 4 6 0 -2.868399 -0.729258 0.530166 5 6 0 -2.868509 0.729051 0.530307 6 6 0 -1.948276 1.416444 -0.172737 7 6 0 -0.007387 1.470786 -1.653243 8 6 0 -0.006780 -1.470131 -1.653021 9 1 0 -1.937026 -2.506500 -0.183529 10 1 0 -3.636996 -1.229211 1.118053 11 1 0 -3.637152 1.228771 1.118334 12 1 0 -1.937465 2.506574 -0.183112 13 1 0 0.778231 1.041287 -2.259302 14 1 0 0.778879 -1.040416 -2.258878 15 1 0 0.001614 -2.550050 -1.663146 16 1 0 0.000677 2.550703 -1.663380 17 16 0 2.085077 0.001248 0.825015 18 8 0 3.153498 -0.001134 -0.089230 19 8 0 1.881577 -0.002116 2.215076 --------------------------------------------------------------------- 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 2.875057 2.469000 1.346702 0.000000 5 C 2.468999 2.875054 2.438180 1.458309 0.000000 6 C 1.473211 2.526979 2.832815 2.438183 1.346703 7 C 1.343609 2.486245 3.780605 4.218158 3.674789 8 C 2.486246 1.343608 2.441697 3.674787 4.218153 9 H 3.499305 2.187599 1.090236 2.129649 3.441804 10 H 3.962755 3.470720 2.134100 1.089177 2.184218 11 H 3.470720 3.962752 3.393727 2.184216 1.089177 12 H 2.187598 3.499302 3.922973 3.441804 2.129647 13 H 2.143104 2.773170 4.222009 4.920760 4.601970 14 H 2.773191 2.143116 3.453748 4.601980 4.920773 15 H 3.487031 2.137608 2.703138 4.045105 4.878663 16 H 2.137605 3.487026 4.664381 4.878667 4.045109 17 S 3.567090 3.567343 4.389925 5.015725 5.015432 18 O 4.221150 4.220468 5.294844 6.097299 6.097668 19 O 4.298039 4.297095 4.729547 5.092144 5.092776 6 7 8 9 10 6 C 0.000000 7 C 2.441700 0.000000 8 C 3.780603 2.940917 0.000000 9 H 3.922975 4.658580 2.638052 0.000000 10 H 3.393730 5.305104 4.573332 2.493087 0.000000 11 H 2.134101 4.573336 5.305099 4.305522 2.457981 12 H 1.090233 2.638056 4.658579 5.013074 4.305523 13 H 3.453742 1.081191 2.700193 4.926282 6.004659 14 H 4.222027 2.700212 1.081193 3.719223 5.562307 15 H 4.664383 4.020859 1.079999 2.439157 4.766463 16 H 2.703142 1.079995 4.020855 5.614264 5.937743 17 S 4.389330 3.560858 3.561107 4.845954 5.860206 18 O 5.295714 3.821503 3.819785 5.674433 7.005463 19 O 4.730934 4.549892 4.547872 5.158195 5.758808 11 12 13 14 15 11 H 0.000000 12 H 2.493086 0.000000 13 H 5.562300 3.719225 0.000000 14 H 6.004673 4.926303 2.081703 0.000000 15 H 5.937738 5.614266 3.722398 1.799454 0.000000 16 H 4.766470 2.439167 1.799458 3.722412 5.100754 17 S 5.859756 4.844979 3.507498 3.507365 4.128061 18 O 7.005983 5.675854 3.381974 3.380280 4.348398 19 O 5.759713 5.160418 4.725053 4.723375 5.006680 16 17 18 19 16 H 0.000000 17 S 4.127536 0.000000 18 O 4.350874 1.406191 0.000000 19 O 5.009700 1.404881 2.632035 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4357002 0.5775548 0.5536220 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2837021599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_2.chk" B after Tr= -0.000375 0.000000 -0.000472 Rot= 1.000000 0.000000 -0.000053 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130619832515E-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=6.54D-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=2.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.09D-09 Max=5.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000116270 0.000003742 -0.000142851 2 6 -0.000115976 -0.000003513 -0.000142314 3 6 -0.000060698 0.000005251 -0.000064657 4 6 0.000001418 -0.000003262 0.000003260 5 6 0.000001323 0.000003312 0.000003098 6 6 -0.000061072 -0.000005202 -0.000065032 7 6 -0.000170790 -0.000004715 -0.000205886 8 6 -0.000169501 0.000004774 -0.000204571 9 1 -0.000005251 0.000000557 -0.000005960 10 1 0.000005991 0.000000755 0.000003507 11 1 0.000005982 -0.000000752 0.000003493 12 1 -0.000005305 -0.000000555 -0.000006008 13 1 -0.000019213 0.000000068 -0.000020547 14 1 -0.000019078 -0.000000058 -0.000020428 15 1 -0.000014186 0.000000331 -0.000017805 16 1 -0.000014346 -0.000000331 -0.000017973 17 16 0.000323387 0.000007855 0.000560885 18 8 -0.000071500 -0.000003591 0.000063560 19 8 0.000505086 -0.000004666 0.000276228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560885 RMS 0.000131686 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 = 0.011285166 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 = 12.70323 # 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 -0.912389 0.744191 -0.975650 2 6 0 -0.912147 -0.743798 -0.975628 3 6 0 -1.950705 -1.416360 -0.175989 4 6 0 -2.868586 -0.729257 0.530406 5 6 0 -2.868702 0.729051 0.530540 6 6 0 -1.950980 1.416436 -0.175787 7 6 0 -0.014986 1.470740 -1.662711 8 6 0 -0.014322 -1.470078 -1.662421 9 1 0 -1.939896 -2.506487 -0.186804 10 1 0 -3.635184 -1.229205 1.120892 11 1 0 -3.635347 1.228764 1.121166 12 1 0 -1.940363 2.506564 -0.186417 13 1 0 0.768908 1.041067 -2.270874 14 1 0 0.769622 -1.040188 -2.270372 15 1 0 -0.005956 -2.549981 -1.672745 16 1 0 -0.006979 2.550641 -1.673081 17 16 0 2.090338 0.001393 0.834299 18 8 0 3.151807 -0.001265 -0.088045 19 8 0 1.898665 -0.002288 2.226097 --------------------------------------------------------------------- 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 2.875058 2.469009 1.346704 0.000000 5 C 2.469008 2.875055 2.438174 1.458308 0.000000 6 C 1.473215 2.526961 2.832796 2.438177 1.346704 7 C 1.343599 2.486194 3.780568 4.218149 3.674799 8 C 2.486195 1.343598 2.441709 3.674796 4.218143 9 H 3.499279 2.187597 1.090234 2.129648 3.441798 10 H 3.962750 3.470727 2.134103 1.089171 2.184210 11 H 3.470727 3.962747 3.393716 2.184208 1.089172 12 H 2.187596 3.499276 3.922951 3.441797 2.129646 13 H 2.143012 2.772968 4.221823 4.920628 4.601901 14 H 2.772990 2.143024 3.453711 4.601912 4.920642 15 H 3.486995 2.137627 2.703224 4.045190 4.878712 16 H 2.137624 3.486990 4.664381 4.878717 4.045194 17 S 3.583858 3.584141 4.400083 5.021667 5.021338 18 O 4.226256 4.225504 5.295834 6.095703 6.096109 19 O 4.325556 4.324528 4.752605 5.111804 5.112490 6 7 8 9 10 6 C 0.000000 7 C 2.441713 0.000000 8 C 3.780566 2.940818 0.000000 9 H 3.922954 4.658531 2.638072 0.000000 10 H 3.393720 5.305090 4.573346 2.493094 0.000000 11 H 2.134104 4.573350 5.305084 4.305512 2.457969 12 H 1.090231 2.638077 4.658529 5.013050 4.305513 13 H 3.453705 1.081190 2.699910 4.926064 6.004518 14 H 4.221843 2.699930 1.081193 3.719244 5.562258 15 H 4.664382 4.020744 1.079985 2.439269 4.766566 16 H 2.703229 1.079980 4.020739 5.614243 5.937793 17 S 4.399417 3.581401 3.581680 4.855399 5.863285 18 O 5.296792 3.830790 3.828896 5.675502 7.002329 19 O 4.754113 4.577630 4.575422 5.179541 5.774970 11 12 13 14 15 11 H 0.000000 12 H 2.493093 0.000000 13 H 5.562250 3.719246 0.000000 14 H 6.004533 4.926087 2.081255 0.000000 15 H 5.937788 5.614244 3.722069 1.799487 0.000000 16 H 4.766574 2.439280 1.799492 3.722085 5.100622 17 S 5.862781 4.854307 3.531176 3.531029 4.145990 18 O 7.002901 5.677066 3.395498 3.393629 4.356454 19 O 5.775954 5.181959 4.752651 4.750810 5.031827 16 17 18 19 16 H 0.000000 17 S 4.145402 0.000000 18 O 4.359185 1.406216 0.000000 19 O 5.035127 1.404938 2.631657 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4293946 0.5755675 0.5508542 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0321860763 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_2.chk" B after Tr= -0.000374 0.000000 -0.000468 Rot= 1.000000 0.000000 -0.000051 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131180539033E-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=6.55D-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=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.90D-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 -0.000109120 0.000003568 -0.000133318 2 6 -0.000108810 -0.000003329 -0.000132745 3 6 -0.000057952 0.000004973 -0.000061681 4 6 -0.000000558 -0.000003077 0.000000243 5 6 -0.000000660 0.000003134 0.000000068 6 6 -0.000058348 -0.000004923 -0.000062082 7 6 -0.000159456 -0.000004413 -0.000190855 8 6 -0.000158079 0.000004460 -0.000189457 9 1 -0.000005007 0.000000530 -0.000005669 10 1 0.000005407 0.000000713 0.000002916 11 1 0.000005398 -0.000000709 0.000002901 12 1 -0.000005063 -0.000000528 -0.000005720 13 1 -0.000017933 0.000000084 -0.000018982 14 1 -0.000017788 -0.000000074 -0.000018855 15 1 -0.000013217 0.000000310 -0.000016474 16 1 -0.000013388 -0.000000311 -0.000016653 17 16 0.000307068 0.000008295 0.000532675 18 8 -0.000078039 -0.000003767 0.000058998 19 8 0.000485544 -0.000004936 0.000254690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532675 RMS 0.000124760 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 = 0.012381071 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 = 12.94754 # 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 -0.917669 0.744181 -0.982028 2 6 0 -0.917405 -0.743782 -0.981980 3 6 0 -1.953425 -1.416349 -0.179052 4 6 0 -2.868873 -0.729255 0.530505 5 6 0 -2.868995 0.729051 0.530633 6 6 0 -1.953719 1.416429 -0.178872 7 6 0 -0.022491 1.470696 -1.672001 8 6 0 -0.021762 -1.470026 -1.671634 9 1 0 -1.942796 -2.506473 -0.190104 10 1 0 -3.633525 -1.229198 1.123501 11 1 0 -3.633696 1.228757 1.123768 12 1 0 -1.943295 2.506553 -0.189752 13 1 0 0.759725 1.040855 -2.282203 14 1 0 0.760514 -1.039968 -2.281612 15 1 0 -0.013419 -2.549914 -1.682142 16 1 0 -0.014539 2.550581 -1.682593 17 16 0 2.095590 0.001556 0.843607 18 8 0 3.149831 -0.001411 -0.087028 19 8 0 1.916050 -0.002483 2.237078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487963 0.000000 3 C 2.526944 1.473220 0.000000 4 C 2.875059 2.469018 1.346705 0.000000 5 C 2.469017 2.875055 2.438168 1.458307 0.000000 6 C 1.473219 2.526942 2.832777 2.438172 1.346706 7 C 1.343589 2.486144 3.780533 4.218141 3.674809 8 C 2.486145 1.343588 2.441721 3.674806 4.218134 9 H 3.499254 2.187595 1.090232 2.129648 3.441791 10 H 3.962745 3.470733 2.134106 1.089165 2.184203 11 H 3.470733 3.962742 3.393706 2.184200 1.089166 12 H 2.187594 3.499250 3.922930 3.441790 2.129645 13 H 2.142924 2.772774 4.221644 4.920502 4.601834 14 H 2.772797 2.142937 3.453676 4.601846 4.920517 15 H 3.486959 2.137646 2.703307 4.045271 4.878760 16 H 2.137643 3.486954 4.664380 4.878765 4.045276 17 S 3.600578 3.600894 4.410307 5.027724 5.027357 18 O 4.231015 4.230184 5.296577 6.093922 6.094370 19 O 4.353172 4.352049 4.775933 5.131868 5.132617 6 7 8 9 10 6 C 0.000000 7 C 2.441725 0.000000 8 C 3.780531 2.940722 0.000000 9 H 3.922933 4.658483 2.638091 0.000000 10 H 3.393710 5.305076 4.573359 2.493102 0.000000 11 H 2.134107 4.573364 5.305070 4.305502 2.457956 12 H 1.090229 2.638096 4.658481 5.013026 4.305502 13 H 3.453670 1.081190 2.699637 4.925853 6.004383 14 H 4.221665 2.699659 1.081193 3.719264 5.562210 15 H 4.664381 4.020633 1.079971 2.439376 4.766665 16 H 2.703312 1.079966 4.020628 5.614222 5.937841 17 S 4.409561 3.601795 3.602106 4.864908 5.866503 18 O 5.297634 3.839644 3.837551 5.676337 6.999054 19 O 4.777576 4.605333 4.602915 5.201141 5.791603 11 12 13 14 15 11 H 0.000000 12 H 2.493100 0.000000 13 H 5.562202 3.719266 0.000000 14 H 6.004399 4.925878 2.080823 0.000000 15 H 5.937835 5.614224 3.721753 1.799520 0.000000 16 H 4.766673 2.439388 1.799525 3.721770 5.100494 17 S 5.865938 4.863685 3.554626 3.554461 4.163812 18 O 6.999683 5.678060 3.408477 3.406410 4.364104 19 O 5.792675 5.203778 4.780119 4.778095 5.056930 16 17 18 19 16 H 0.000000 17 S 4.163155 0.000000 18 O 4.367119 1.406241 0.000000 19 O 5.060546 1.404995 2.631289 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4233037 0.5735598 0.5481066 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7840406619 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131709286815E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-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=5.91D-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=2.72D-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 -0.000102020 0.000003378 -0.000123915 2 6 -0.000101691 -0.000003128 -0.000123297 3 6 -0.000055258 0.000004676 -0.000058708 4 6 -0.000002571 -0.000002896 -0.000002636 5 6 -0.000002677 0.000002961 -0.000002823 6 6 -0.000055679 -0.000004625 -0.000059137 7 6 -0.000148210 -0.000004108 -0.000176096 8 6 -0.000146738 0.000004143 -0.000174611 9 1 -0.000004765 0.000000497 -0.000005377 10 1 0.000004813 0.000000670 0.000002352 11 1 0.000004803 -0.000000664 0.000002336 12 1 -0.000004825 -0.000000496 -0.000005431 13 1 -0.000016651 0.000000101 -0.000017445 14 1 -0.000016494 -0.000000092 -0.000017309 15 1 -0.000012261 0.000000288 -0.000015174 16 1 -0.000012444 -0.000000290 -0.000015364 17 16 0.000291166 0.000008759 0.000504670 18 8 -0.000084459 -0.000003951 0.000054822 19 8 0.000465963 -0.000005223 0.000233143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504670 RMS 0.000117938 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 = 0.013665915 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 = 13.19185 # 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 -0.922908 0.744171 -0.988316 2 6 0 -0.922620 -0.743765 -0.988240 3 6 0 -1.956181 -1.416337 -0.182148 4 6 0 -2.869271 -0.729254 0.530454 5 6 0 -2.869402 0.729051 0.530572 6 6 0 -1.956498 1.416421 -0.181992 7 6 0 -0.029888 1.470655 -1.681096 8 6 0 -0.029086 -1.469976 -1.680641 9 1 0 -1.945728 -2.506459 -0.193430 10 1 0 -3.632041 -1.229192 1.125862 11 1 0 -3.632220 1.228751 1.126120 12 1 0 -1.946264 2.506543 -0.193116 13 1 0 0.750704 1.040651 -2.293261 14 1 0 0.751578 -1.039757 -2.292570 15 1 0 -0.020761 -2.549849 -1.691321 16 1 0 -0.021992 2.550523 -1.691902 17 16 0 2.100832 0.001739 0.852937 18 8 0 3.147544 -0.001575 -0.086193 19 8 0 1.933751 -0.002702 2.248012 --------------------------------------------------------------------- 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 2.875060 2.469027 1.346706 0.000000 5 C 2.469026 2.875055 2.438162 1.458305 0.000000 6 C 1.473223 2.526924 2.832759 2.438166 1.346707 7 C 1.343580 2.486096 3.780499 4.218133 3.674818 8 C 2.486097 1.343579 2.441732 3.674814 4.218125 9 H 3.499228 2.187593 1.090230 2.129647 3.441784 10 H 3.962740 3.470739 2.134109 1.089159 2.184194 11 H 3.470739 3.962736 3.393695 2.184191 1.089160 12 H 2.187591 3.499225 3.922908 3.441783 2.129644 13 H 2.142839 2.772586 4.221471 4.920381 4.601771 14 H 2.772612 2.142854 3.453643 4.601784 4.920397 15 H 3.486925 2.137664 2.703387 4.045350 4.878806 16 H 2.137661 3.486919 4.664379 4.878811 4.045355 17 S 3.617239 3.617591 4.420599 5.033912 5.033500 18 O 4.235392 4.234474 5.297053 6.091948 6.092443 19 O 4.380884 4.379653 4.799544 5.152369 5.153188 6 7 8 9 10 6 C 0.000000 7 C 2.441736 0.000000 8 C 3.780497 2.940631 0.000000 9 H 3.922911 4.658436 2.638108 0.000000 10 H 3.393700 5.305063 4.573371 2.493109 0.000000 11 H 2.134110 4.573377 5.305055 4.305492 2.457943 12 H 1.090226 2.638114 4.658434 5.013002 4.305492 13 H 3.453636 1.081191 2.699375 4.925650 6.004252 14 H 4.221495 2.699399 1.081194 3.719282 5.562164 15 H 4.664380 4.020527 1.079958 2.439479 4.766759 16 H 2.703392 1.079951 4.020521 5.614201 5.937886 17 S 4.419765 3.622016 3.622362 4.874483 5.869881 18 O 5.298220 3.848019 3.845704 5.676915 6.995634 19 O 4.801340 4.632985 4.630328 5.223007 5.808747 11 12 13 14 15 11 H 0.000000 12 H 2.493108 0.000000 13 H 5.562156 3.719286 0.000000 14 H 6.004269 4.925677 2.080408 0.000000 15 H 5.937880 5.614203 3.721449 1.799552 0.000000 16 H 4.766768 2.439491 1.799557 3.721468 5.100372 17 S 5.869248 4.873115 3.577813 3.577627 4.181507 18 O 6.996329 5.678818 3.420852 3.418563 4.371303 19 O 5.809919 5.225891 4.807426 4.805195 5.081970 16 17 18 19 16 H 0.000000 17 S 4.180775 0.000000 18 O 4.374639 1.406266 0.000000 19 O 5.085942 1.405052 2.630933 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4174358 0.5715315 0.5453805 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5394449528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132206603658E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-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=4.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.26D-07 Max=6.14D-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=2.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.55D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000095025 0.000003176 -0.000114665 2 6 -0.000094679 -0.000002911 -0.000114005 3 6 -0.000052602 0.000004358 -0.000055756 4 6 -0.000004629 -0.000002695 -0.000005365 5 6 -0.000004741 0.000002767 -0.000005570 6 6 -0.000053051 -0.000004306 -0.000056214 7 6 -0.000137094 -0.000003787 -0.000161655 8 6 -0.000135518 0.000003810 -0.000160071 9 1 -0.000004527 0.000000464 -0.000005088 10 1 0.000004209 0.000000622 0.000001820 11 1 0.000004199 -0.000000616 0.000001802 12 1 -0.000004592 -0.000000463 -0.000005147 13 1 -0.000015370 0.000000111 -0.000015950 14 1 -0.000015202 -0.000000102 -0.000015808 15 1 -0.000011315 0.000000265 -0.000013899 16 1 -0.000011512 -0.000000268 -0.000014103 17 16 0.000275779 0.000009250 0.000476975 18 8 -0.000090736 -0.000004144 0.000051099 19 8 0.000446406 -0.000005531 0.000211600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476975 RMS 0.000111250 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 = 0.015181347 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 = 13.43616 # 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 -0.928100 0.744161 -0.994505 2 6 0 -0.927783 -0.743748 -0.994396 3 6 0 -1.958980 -1.416326 -0.185278 4 6 0 -2.869797 -0.729252 0.530238 5 6 0 -2.869937 0.729051 0.530347 6 6 0 -1.959321 1.416414 -0.185149 7 6 0 -0.037162 1.470616 -1.689974 8 6 0 -0.036276 -1.469928 -1.689420 9 1 0 -1.948698 -2.506444 -0.196782 10 1 0 -3.630755 -1.229185 1.127952 11 1 0 -3.630945 1.228744 1.128200 12 1 0 -1.949275 2.506533 -0.196512 13 1 0 0.741869 1.040457 -2.304018 14 1 0 0.742839 -1.039554 -2.303213 15 1 0 -0.027965 -2.549786 -1.700257 16 1 0 -0.029321 2.550469 -1.700987 17 16 0 2.106062 0.001946 0.862286 18 8 0 3.144925 -0.001759 -0.085556 19 8 0 1.951790 -0.002950 2.258890 --------------------------------------------------------------------- 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 2.875060 2.469035 1.346708 0.000000 5 C 2.469034 2.875055 2.438156 1.458303 0.000000 6 C 1.473227 2.526905 2.832740 2.438161 1.346708 7 C 1.343571 2.486050 3.780466 4.218125 3.674827 8 C 2.486050 1.343570 2.441742 3.674823 4.218117 9 H 3.499202 2.187591 1.090228 2.129647 3.441777 10 H 3.962735 3.470745 2.134111 1.089153 2.184186 11 H 3.470745 3.962730 3.393683 2.184183 1.089154 12 H 2.187589 3.499199 3.922886 3.441777 2.129643 13 H 2.142758 2.772406 4.221306 4.920265 4.601711 14 H 2.772434 2.142774 3.453611 4.601725 4.920282 15 H 3.486892 2.137683 2.703463 4.045425 4.878850 16 H 2.137679 3.486886 4.664377 4.878856 4.045431 17 S 3.633826 3.634219 4.430964 5.040246 5.039785 18 O 4.239353 4.238336 5.297243 6.089772 6.090318 19 O 4.408686 4.407334 4.823454 5.173341 5.174238 6 7 8 9 10 6 C 0.000000 7 C 2.441747 0.000000 8 C 3.780463 2.940544 0.000000 9 H 3.922890 4.658390 2.638123 0.000000 10 H 3.393689 5.305049 4.573382 2.493116 0.000000 11 H 2.134112 4.573389 5.305041 4.305481 2.457930 12 H 1.090224 2.638130 4.658388 5.012977 4.305481 13 H 3.453603 1.081192 2.699125 4.925455 6.004127 14 H 4.221331 2.699151 1.081196 3.719300 5.562120 15 H 4.664379 4.020426 1.079945 2.439576 4.766850 16 H 2.703469 1.079938 4.020420 5.614180 5.937930 17 S 4.430031 3.642037 3.642421 4.884130 5.873443 18 O 5.298533 3.855869 3.853302 5.677219 6.992068 19 O 4.825423 4.660564 4.657637 5.245152 5.826447 11 12 13 14 15 11 H 0.000000 12 H 2.493115 0.000000 13 H 5.562111 3.719303 0.000000 14 H 6.004145 4.925484 2.080011 0.000000 15 H 5.937923 5.614182 3.721158 1.799583 0.000000 16 H 4.766860 2.439590 1.799588 3.721179 5.100256 17 S 5.872733 4.882598 3.600696 3.600484 4.199052 18 O 6.992836 5.679322 3.432559 3.430020 4.378006 19 O 5.827732 5.248315 4.834536 4.832070 5.106922 16 17 18 19 16 H 0.000000 17 S 4.198237 0.000000 18 O 4.381703 1.406291 0.000000 19 O 5.111299 1.405107 2.630589 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4118008 0.5694823 0.5426769 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.2986047460 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132673140001E-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=6.58D-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=2.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.69D-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 -0.000088167 0.000002954 -0.000105609 2 6 -0.000087798 -0.000002675 -0.000104897 3 6 -0.000050003 0.000004018 -0.000052842 4 6 -0.000006723 -0.000002471 -0.000007935 5 6 -0.000006842 0.000002553 -0.000008156 6 6 -0.000050486 -0.000003964 -0.000053334 7 6 -0.000126149 -0.000003454 -0.000147575 8 6 -0.000124459 0.000003467 -0.000145885 9 1 -0.000004295 0.000000429 -0.000004802 10 1 0.000003599 0.000000571 0.000001321 11 1 0.000003588 -0.000000564 0.000001301 12 1 -0.000004364 -0.000000428 -0.000004864 13 1 -0.000014095 0.000000116 -0.000014502 14 1 -0.000013915 -0.000000108 -0.000014348 15 1 -0.000010386 0.000000241 -0.000012658 16 1 -0.000010596 -0.000000246 -0.000012875 17 16 0.000260984 0.000009770 0.000449675 18 8 -0.000096831 -0.000004348 0.000047893 19 8 0.000426940 -0.000005862 0.000190092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449675 RMS 0.000104723 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.016973085 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.68046 # 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 -0.933237 0.744152 -1.000581 2 6 0 -0.932889 -0.743731 -1.000435 3 6 0 -1.961825 -1.416313 -0.188442 4 6 0 -2.870468 -0.729249 0.529844 5 6 0 -2.870618 0.729052 0.529941 6 6 0 -1.962195 1.416407 -0.188345 7 6 0 -0.044297 1.470580 -1.698614 8 6 0 -0.043315 -1.469883 -1.697945 9 1 0 -1.951709 -2.506430 -0.200160 10 1 0 -3.629696 -1.229178 1.129747 11 1 0 -3.629897 1.228738 1.129984 12 1 0 -1.952333 2.506523 -0.199941 13 1 0 0.733247 1.040271 -2.314440 14 1 0 0.734327 -1.039359 -2.313505 15 1 0 -0.035011 -2.549727 -1.708927 16 1 0 -0.036511 2.550418 -1.709826 17 16 0 2.111280 0.002180 0.871650 18 8 0 3.141946 -0.001965 -0.085133 19 8 0 1.970187 -0.003232 2.269700 --------------------------------------------------------------------- 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 2.875061 2.469044 1.346709 0.000000 5 C 2.469043 2.875054 2.438150 1.458301 0.000000 6 C 1.473230 2.526887 2.832721 2.438155 1.346710 7 C 1.343563 2.486005 3.780434 4.218117 3.674835 8 C 2.486006 1.343562 2.441751 3.674830 4.218108 9 H 3.499177 2.187588 1.090226 2.129646 3.441770 10 H 3.962729 3.470750 2.134113 1.089146 2.184177 11 H 3.470750 3.962723 3.393672 2.184174 1.089147 12 H 2.187586 3.499173 3.922864 3.441770 2.129643 13 H 2.142681 2.772234 4.221147 4.920154 4.601653 14 H 2.772264 2.142698 3.453581 4.601668 4.920172 15 H 3.486861 2.137701 2.703536 4.045497 4.878892 16 H 2.137696 3.486854 4.664376 4.878899 4.045504 17 S 3.650323 3.650760 4.441408 5.046745 5.046229 18 O 4.242859 4.241730 5.297125 6.087386 6.087991 19 O 4.436574 4.435084 4.847677 5.194819 5.195805 6 7 8 9 10 6 C 0.000000 7 C 2.441757 0.000000 8 C 3.780431 2.940463 0.000000 9 H 3.922869 4.658346 2.638136 0.000000 10 H 3.393678 5.305036 4.573392 2.493123 0.000000 11 H 2.134114 4.573399 5.305027 4.305470 2.457916 12 H 1.090222 2.638143 4.658344 5.012952 4.305471 13 H 3.453572 1.081195 2.698886 4.925267 6.004006 14 H 4.221175 2.698914 1.081199 3.719316 5.562078 15 H 4.664378 4.020330 1.079932 2.439669 4.766936 16 H 2.703543 1.079924 4.020324 5.614159 5.937971 17 S 4.440363 3.661825 3.662249 4.893851 5.877216 18 O 5.298555 3.863140 3.860289 5.677226 6.988356 19 O 4.849844 4.688046 4.684812 5.267587 5.844752 11 12 13 14 15 11 H 0.000000 12 H 2.493122 0.000000 13 H 5.562068 3.719320 0.000000 14 H 6.004026 4.925299 2.079630 0.000000 15 H 5.937964 5.614162 3.720880 1.799613 0.000000 16 H 4.766947 2.439684 1.799619 3.720902 5.100145 17 S 5.876419 4.892136 3.623228 3.622984 4.216417 18 O 6.989206 5.679557 3.443530 3.440706 4.384159 19 O 5.846165 5.271067 4.861405 4.858670 5.131756 16 17 18 19 16 H 0.000000 17 S 4.215512 0.000000 18 O 4.388266 1.406315 0.000000 19 O 5.136593 1.405162 2.630258 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4064101 0.5674117 0.5399971 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0617548776 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_2.chk" B after Tr= -0.000369 0.000000 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133109666721E-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=6.59D-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= 27 RMS=2.54D-08 Max=2.82D-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 -0.000081467 0.000002719 -0.000096770 2 6 -0.000081071 -0.000002420 -0.000096004 3 6 -0.000047479 0.000003658 -0.000049965 4 6 -0.000008843 -0.000002240 -0.000010346 5 6 -0.000008969 0.000002331 -0.000010585 6 6 -0.000047997 -0.000003602 -0.000050497 7 6 -0.000115424 -0.000003113 -0.000133904 8 6 -0.000113610 0.000003114 -0.000132095 9 1 -0.000004073 0.000000392 -0.000004523 10 1 0.000002982 0.000000517 0.000000853 11 1 0.000002971 -0.000000509 0.000000833 12 1 -0.000004147 -0.000000391 -0.000004590 13 1 -0.000012833 0.000000117 -0.000013102 14 1 -0.000012641 -0.000000109 -0.000012940 15 1 -0.000009475 0.000000216 -0.000011451 16 1 -0.000009702 -0.000000222 -0.000011685 17 16 0.000246867 0.000010323 0.000422851 18 8 -0.000102716 -0.000004564 0.000045269 19 8 0.000407627 -0.000006217 0.000168648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422851 RMS 0.000098388 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 = 0.019098707 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.92476 # 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 -0.938312 0.744143 -1.006531 2 6 0 -0.937927 -0.743714 -1.006342 3 6 0 -1.964722 -1.416301 -0.191642 4 6 0 -2.871304 -0.729247 0.529256 5 6 0 -2.871467 0.729052 0.529340 6 6 0 -1.965126 1.416400 -0.191582 7 6 0 -0.051272 1.470547 -1.706987 8 6 0 -0.050180 -1.469839 -1.706188 9 1 0 -1.954767 -2.506415 -0.203565 10 1 0 -3.628894 -1.229171 1.131219 11 1 0 -3.629108 1.228732 1.131442 12 1 0 -1.955445 2.506513 -0.203404 13 1 0 0.724868 1.040093 -2.324487 14 1 0 0.726075 -1.039172 -2.323402 15 1 0 -0.041877 -2.549669 -1.717299 16 1 0 -0.043543 2.550370 -1.718395 17 16 0 2.116486 0.002446 0.881023 18 8 0 3.138583 -0.002198 -0.084942 19 8 0 1.988964 -0.003553 2.280427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487857 0.000000 3 C 2.526871 1.473234 0.000000 4 C 2.875061 2.469052 1.346710 0.000000 5 C 2.469051 2.875054 2.438143 1.458299 0.000000 6 C 1.473234 2.526869 2.832701 2.438149 1.346711 7 C 1.343556 2.485963 3.780404 4.218110 3.674843 8 C 2.485963 1.343554 2.441759 3.674837 4.218100 9 H 3.499151 2.187585 1.090224 2.129646 3.441763 10 H 3.962723 3.470755 2.134114 1.089140 2.184169 11 H 3.470755 3.962716 3.393660 2.184164 1.089141 12 H 2.187583 3.499147 3.922842 3.441763 2.129642 13 H 2.142606 2.772068 4.220995 4.920047 4.601597 14 H 2.772101 2.142626 3.453552 4.601614 4.920067 15 H 3.486830 2.137719 2.703607 4.045567 4.878933 16 H 2.137714 3.486823 4.664374 4.878940 4.045574 17 S 3.666711 3.667199 4.451934 5.053432 5.052852 18 O 4.245872 4.244615 5.296678 6.084783 6.085455 19 O 4.464537 4.462889 4.872229 5.216842 5.217931 6 7 8 9 10 6 C 0.000000 7 C 2.441766 0.000000 8 C 3.780400 2.940386 0.000000 9 H 3.922847 4.658304 2.638147 0.000000 10 H 3.393667 5.305023 4.573400 2.493130 0.000000 11 H 2.134116 4.573409 5.305012 4.305459 2.457903 12 H 1.090220 2.638155 4.658301 5.012928 4.305460 13 H 3.453542 1.081198 2.698658 4.925086 6.003891 14 H 4.221025 2.698689 1.081203 3.719331 5.562037 15 H 4.664376 4.020241 1.079919 2.439756 4.767018 16 H 2.703613 1.079911 4.020233 5.614139 5.938011 17 S 4.450765 3.681344 3.681810 4.903654 5.881230 18 O 5.298267 3.869778 3.866603 5.676917 6.984501 19 O 4.874620 4.715401 4.711815 5.290326 5.863714 11 12 13 14 15 11 H 0.000000 12 H 2.493128 0.000000 13 H 5.562027 3.719335 0.000000 14 H 6.003912 4.925121 2.079266 0.000000 15 H 5.938002 5.614143 3.720614 1.799643 0.000000 16 H 4.767030 2.439773 1.799649 3.720639 5.100040 17 S 5.880336 4.901730 3.645354 3.645072 4.233569 18 O 6.985444 5.679506 3.453687 3.450538 4.389707 19 O 5.865273 5.294168 4.887982 4.884940 5.156437 16 17 18 19 16 H 0.000000 17 S 4.232566 0.000000 18 O 4.394280 1.406340 0.000000 19 O 5.161801 1.405215 2.629942 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4012774 0.5653194 0.5373427 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8291644167 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_2.chk" B after Tr= -0.000367 0.000000 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133517071118E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.60D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.24D-07 Max=6.79D-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=2.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.78D-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 -0.000074957 0.000002463 -0.000088180 2 6 -0.000074538 -0.000002148 -0.000087354 3 6 -0.000045040 0.000003278 -0.000047152 4 6 -0.000010987 -0.000001991 -0.000012591 5 6 -0.000011121 0.000002094 -0.000012850 6 6 -0.000045599 -0.000003217 -0.000047724 7 6 -0.000104957 -0.000002762 -0.000120679 8 6 -0.000103005 0.000002753 -0.000118738 9 1 -0.000003857 0.000000353 -0.000004247 10 1 0.000002363 0.000000461 0.000000423 11 1 0.000002351 -0.000000451 0.000000400 12 1 -0.000003936 -0.000000351 -0.000004319 13 1 -0.000011588 0.000000112 -0.000011756 14 1 -0.000011380 -0.000000105 -0.000011581 15 1 -0.000008586 0.000000191 -0.000010283 16 1 -0.000008830 -0.000000198 -0.000010533 17 16 0.000233515 0.000010919 0.000396590 18 8 -0.000108369 -0.000004794 0.000043283 19 8 0.000388522 -0.000006605 0.000147289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396590 RMS 0.000092276 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 = 0.021626110 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 = 14.16906 # 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 -0.943317 0.744135 -1.012339 2 6 0 -0.942889 -0.743696 -1.012100 3 6 0 -1.967681 -1.416288 -0.194878 4 6 0 -2.872328 -0.729243 0.528457 5 6 0 -2.872504 0.729053 0.528526 6 6 0 -1.968122 1.416394 -0.194861 7 6 0 -0.058066 1.470517 -1.715064 8 6 0 -0.056847 -1.469798 -1.714113 9 1 0 -1.957879 -2.506399 -0.206997 10 1 0 -3.628384 -1.229163 1.132337 11 1 0 -3.628614 1.228726 1.132544 12 1 0 -1.958619 2.506503 -0.206905 13 1 0 0.716767 1.039924 -2.334113 14 1 0 0.718122 -1.038992 -2.332855 15 1 0 -0.048538 -2.549615 -1.725340 16 1 0 -0.050395 2.550325 -1.726663 17 16 0 2.121680 0.002750 0.890398 18 8 0 3.134808 -0.002462 -0.085000 19 8 0 2.008142 -0.003922 2.291055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526853 1.473237 0.000000 4 C 2.875062 2.469061 1.346711 0.000000 5 C 2.469060 2.875054 2.438136 1.458296 0.000000 6 C 1.473237 2.526850 2.832682 2.438143 1.346712 7 C 1.343548 2.485922 3.780375 4.218104 3.674850 8 C 2.485923 1.343546 2.441766 3.674844 4.218092 9 H 3.499126 2.187582 1.090223 2.129646 3.441756 10 H 3.962717 3.470759 2.134116 1.089133 2.184159 11 H 3.470759 3.962709 3.393648 2.184155 1.089134 12 H 2.187580 3.499121 3.922820 3.441755 2.129642 13 H 2.142535 2.771909 4.220849 4.919946 4.601545 14 H 2.771945 2.142557 3.453524 4.601563 4.919967 15 H 3.486802 2.137736 2.703674 4.045633 4.878971 16 H 2.137731 3.486793 4.664372 4.878980 4.045641 17 S 3.682969 3.683512 4.462551 5.060329 5.059678 18 O 4.248349 4.246947 5.295882 6.081960 6.082708 19 O 4.492561 4.490733 4.897122 5.239450 5.240656 6 7 8 9 10 6 C 0.000000 7 C 2.441773 0.000000 8 C 3.780371 2.940315 0.000000 9 H 3.922825 4.658263 2.638155 0.000000 10 H 3.393656 5.305010 4.573408 2.493137 0.000000 11 H 2.134118 4.573417 5.304998 4.305448 2.457889 12 H 1.090217 2.638164 4.658260 5.012903 4.305449 13 H 3.453514 1.081203 2.698441 4.924912 6.003780 14 H 4.220882 2.698476 1.081208 3.719345 5.561998 15 H 4.664375 4.020156 1.079907 2.439839 4.767096 16 H 2.703681 1.079898 4.020148 5.614120 5.938048 17 S 4.461239 3.700549 3.701060 4.913543 5.885523 18 O 5.297652 3.875722 3.872175 5.676270 6.980506 19 O 4.899771 4.742591 4.738601 5.313377 5.883389 11 12 13 14 15 11 H 0.000000 12 H 2.493135 0.000000 13 H 5.561986 3.719349 0.000000 14 H 6.003802 4.924951 2.078918 0.000000 15 H 5.938039 5.614124 3.720361 1.799672 0.000000 16 H 4.767110 2.439857 1.799679 3.720388 5.099941 17 S 5.884516 4.911384 3.667012 3.666682 4.250470 18 O 6.981556 5.679152 3.462947 3.459424 4.394587 19 O 5.885116 5.317634 4.914208 4.910811 5.180918 16 17 18 19 16 H 0.000000 17 S 4.249360 0.000000 18 O 4.399693 1.406363 0.000000 19 O 5.186888 1.405267 2.629642 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3964186 0.5632049 0.5347154 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6011439149 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Cheletropic with hydrogens\SJP115_IRC_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133896351592E-01 A.U. after 12 cycles NFock= 11 Conv=0.64D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.58D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.00D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.37D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.23D-07 Max=6.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=2.72D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.79D-09 Max=5.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068666 0.000002190 -0.000079865 2 6 -0.000068213 -0.000001853 -0.000078976 3 6 -0.000042701 0.000002878 -0.000044402 4 6 -0.000013146 -0.000001729 -0.000014671 5 6 -0.000013291 0.000001844 -0.000014953 6 6 -0.000043302 -0.000002814 -0.000045021 7 6 -0.000094787 -0.000002402 -0.000107937 8 6 -0.000092683 0.000002384 -0.000105845 9 1 -0.000003650 0.000000311 -0.000003978 10 1 0.000001744 0.000000401 0.000000027 11 1 0.000001730 -0.000000390 0.000000002 12 1 -0.000003736 -0.000000310 -0.000004055 13 1 -0.000010366 0.000000104 -0.000010467 14 1 -0.000010140 -0.000000097 -0.000010276 15 1 -0.000007724 0.000000165 -0.000009155 16 1 -0.000007986 -0.000000173 -0.000009425 17 16 0.000220998 0.000011566 0.000370954 18 8 -0.000113766 -0.000005042 0.000041997 19 8 0.000369684 -0.000007033 0.000126044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370954 RMS 0.000086414 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 = 0.024631623 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 = 14.41336 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001496 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.004002 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01739 -14.41336 2 -0.01735 -14.16906 3 -0.01731 -13.92476 4 -0.01727 -13.68046 5 -0.01722 -13.43616 6 -0.01717 -13.19185 7 -0.01712 -12.94754 8 -0.01706 -12.70323 9 -0.01700 -12.45892 10 -0.01694 -12.21461 11 -0.01688 -11.97030 12 -0.01681 -11.72599 13 -0.01673 -11.48168 14 -0.01666 -11.23737 15 -0.01658 -10.99306 16 -0.01650 -10.74874 17 -0.01641 -10.50443 18 -0.01632 -10.26012 19 -0.01623 -10.01581 20 -0.01614 -9.77149 21 -0.01604 -9.52718 22 -0.01593 -9.28287 23 -0.01583 -9.03855 24 -0.01572 -8.79424 25 -0.01560 -8.54993 26 -0.01549 -8.30562 27 -0.01536 -8.06130 28 -0.01523 -7.81699 29 -0.01510 -7.57268 30 -0.01495 -7.32837 31 -0.01480 -7.08406 32 -0.01464 -6.83975 33 -0.01447 -6.59544 34 -0.01429 -6.35113 35 -0.01409 -6.10682 36 -0.01388 -5.86251 37 -0.01366 -5.61820 38 -0.01341 -5.37389 39 -0.01315 -5.12958 40 -0.01286 -4.88528 41 -0.01255 -4.64099 42 -0.01221 -4.39671 43 -0.01184 -4.15244 44 -0.01143 -3.90817 45 -0.01098 -3.66392 46 -0.01049 -3.41966 47 -0.00995 -3.17541 48 -0.00935 -2.93117 49 -0.00869 -2.68692 50 -0.00797 -2.44266 51 -0.00718 -2.19841 52 -0.00634 -1.95414 53 -0.00543 -1.70987 54 -0.00448 -1.46559 55 -0.00351 -1.22131 56 -0.00254 -0.97703 57 -0.00162 -0.73275 58 -0.00082 -0.48849 59 -0.00023 -0.24426 60 0.00000 0.00000 61 -0.00030 0.24427 62 -0.00137 0.48849 63 -0.00340 0.73276 64 -0.00647 0.97705 65 -0.01052 1.22133 66 -0.01536 1.46562 67 -0.02077 1.70990 68 -0.02655 1.95418 69 -0.03252 2.19846 70 -0.03854 2.44274 71 -0.04448 2.68702 72 -0.05024 2.93130 73 -0.05572 3.17557 74 -0.06083 3.41984 75 -0.06549 3.66409 76 -0.06965 3.90830 77 -0.07326 4.15245 78 -0.07631 4.39647 79 -0.07884 4.64035 80 -0.08094 4.88413 81 -0.08268 5.12798 82 -0.08415 5.37196 83 -0.08541 5.61602 84 -0.08648 5.86007 85 -0.08741 6.10406 86 -0.08823 6.34801 87 -0.08896 6.59199 88 -0.08963 6.83605 89 -0.09027 7.08019 90 -0.09087 7.32441 91 -0.09146 7.56867 92 -0.09202 7.81295 93 -0.09257 8.05725 94 -0.09311 8.30156 95 -0.09363 8.54586 96 -0.09413 8.79017 97 -0.09462 9.03448 98 -0.09510 9.27879 99 -0.09557 9.52311 100 -0.09602 9.76742 101 -0.09645 10.01173 102 -0.09688 10.25604 103 -0.09729 10.50035 104 -0.09769 10.74466 105 -0.09808 10.98898 106 -0.09845 11.23329 107 -0.09881 11.47760 108 -0.09916 11.72191 109 -0.09950 11.96622 110 -0.09983 12.21054 111 -0.10015 12.45485 112 -0.10045 12.69916 113 -0.10075 12.94347 114 -0.10103 13.18778 115 -0.10131 13.43210 116 -0.10157 13.67641 117 -0.10182 13.92072 118 -0.10207 14.16503 119 -0.10230 14.40935 120 -0.10253 14.65366 121 -0.10274 14.89797 122 -0.10295 15.14228 123 -0.10315 15.38659 124 -0.10334 15.63091 125 -0.10352 15.87522 126 -0.10369 16.11953 127 -0.10385 16.36384 128 -0.10401 16.60815 129 -0.10415 16.85246 130 -0.10429 17.09678 131 -0.10443 17.34109 132 -0.10455 17.58540 133 -0.10467 17.82971 134 -0.10478 18.07402 135 -0.10488 18.31834 136 -0.10498 18.56265 137 -0.10507 18.80696 138 -0.10515 19.05127 139 -0.10523 19.29559 140 -0.10530 19.53990 141 -0.10536 19.78421 142 -0.10542 20.02853 143 -0.10547 20.27284 144 -0.10551 20.51716 145 -0.10555 20.76147 -------------------------------------------------------------------------- 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 -0.943317 0.744135 -1.012339 2 6 0 -0.942889 -0.743696 -1.012100 3 6 0 -1.967681 -1.416288 -0.194878 4 6 0 -2.872328 -0.729243 0.528457 5 6 0 -2.872504 0.729053 0.528526 6 6 0 -1.968122 1.416394 -0.194861 7 6 0 -0.058066 1.470517 -1.715064 8 6 0 -0.056847 -1.469798 -1.714113 9 1 0 -1.957879 -2.506399 -0.206997 10 1 0 -3.628384 -1.229163 1.132337 11 1 0 -3.628614 1.228726 1.132544 12 1 0 -1.958619 2.506503 -0.206905 13 1 0 0.716767 1.039924 -2.334113 14 1 0 0.718122 -1.038992 -2.332855 15 1 0 -0.048538 -2.549615 -1.725340 16 1 0 -0.050395 2.550325 -1.726663 17 16 0 2.121680 0.002750 0.890398 18 8 0 3.134808 -0.002462 -0.085000 19 8 0 2.008142 -0.003922 2.291055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526853 1.473237 0.000000 4 C 2.875062 2.469061 1.346711 0.000000 5 C 2.469060 2.875054 2.438136 1.458296 0.000000 6 C 1.473237 2.526850 2.832682 2.438143 1.346712 7 C 1.343548 2.485922 3.780375 4.218104 3.674850 8 C 2.485923 1.343546 2.441766 3.674844 4.218092 9 H 3.499126 2.187582 1.090223 2.129646 3.441756 10 H 3.962717 3.470759 2.134116 1.089133 2.184159 11 H 3.470759 3.962709 3.393648 2.184155 1.089134 12 H 2.187580 3.499121 3.922820 3.441755 2.129642 13 H 2.142535 2.771909 4.220849 4.919946 4.601545 14 H 2.771945 2.142557 3.453524 4.601563 4.919967 15 H 3.486802 2.137736 2.703674 4.045633 4.878971 16 H 2.137731 3.486793 4.664372 4.878980 4.045641 17 S 3.682969 3.683512 4.462551 5.060329 5.059678 18 O 4.248349 4.246947 5.295882 6.081960 6.082708 19 O 4.492561 4.490733 4.897122 5.239450 5.240656 6 7 8 9 10 6 C 0.000000 7 C 2.441773 0.000000 8 C 3.780371 2.940315 0.000000 9 H 3.922825 4.658263 2.638155 0.000000 10 H 3.393656 5.305010 4.573408 2.493137 0.000000 11 H 2.134118 4.573417 5.304998 4.305448 2.457889 12 H 1.090217 2.638164 4.658260 5.012903 4.305449 13 H 3.453514 1.081203 2.698441 4.924912 6.003780 14 H 4.220882 2.698476 1.081208 3.719345 5.561998 15 H 4.664375 4.020156 1.079907 2.439839 4.767096 16 H 2.703681 1.079898 4.020148 5.614120 5.938048 17 S 4.461239 3.700549 3.701060 4.913543 5.885523 18 O 5.297652 3.875722 3.872175 5.676270 6.980506 19 O 4.899771 4.742591 4.738601 5.313377 5.883389 11 12 13 14 15 11 H 0.000000 12 H 2.493135 0.000000 13 H 5.561986 3.719349 0.000000 14 H 6.003802 4.924951 2.078918 0.000000 15 H 5.938039 5.614124 3.720361 1.799672 0.000000 16 H 4.767110 2.439857 1.799679 3.720388 5.099941 17 S 5.884516 4.911384 3.667012 3.666682 4.250470 18 O 6.981556 5.679152 3.462947 3.459424 4.394587 19 O 5.885116 5.317634 4.914208 4.910811 5.180918 16 17 18 19 16 H 0.000000 17 S 4.249360 0.000000 18 O 4.399693 1.406363 0.000000 19 O 5.186888 1.405267 2.629642 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3964186 0.5632049 0.5347154 ********************************************************************** 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 -- 0.21035 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 3.946273 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.946440 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.174249 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.133093 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.132972 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174407 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.369149 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.369007 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847559 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851633 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851651 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847573 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.836012 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.835997 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841558 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841586 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.856726 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.576387 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.567730 Mulliken charges: 1 1 C 0.053727 2 C 0.053560 3 C -0.174249 4 C -0.133093 5 C -0.132972 6 C -0.174407 7 C -0.369149 8 C -0.369007 9 H 0.152441 10 H 0.148367 11 H 0.148349 12 H 0.152427 13 H 0.163988 14 H 0.164003 15 H 0.158442 16 H 0.158414 17 S 1.143274 18 O -0.576387 19 O -0.567730 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053727 2 C 0.053560 3 C -0.021808 4 C 0.015274 5 C 0.015378 6 C -0.021980 7 C -0.046746 8 C -0.046563 17 S 1.143274 18 O -0.576387 19 O -0.567730 APT charges: 1 1 C 0.053727 2 C 0.053560 3 C -0.174249 4 C -0.133093 5 C -0.132972 6 C -0.174407 7 C -0.369149 8 C -0.369007 9 H 0.152441 10 H 0.148367 11 H 0.148349 12 H 0.152427 13 H 0.163988 14 H 0.164003 15 H 0.158442 16 H 0.158414 17 S 1.143274 18 O -0.576387 19 O -0.567730 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.053727 2 C 0.053560 3 C -0.021808 4 C 0.015274 5 C 0.015378 6 C -0.021980 7 C -0.046746 8 C -0.046563 17 S 1.143274 18 O -0.576387 19 O -0.567730 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4965 Y= 0.0257 Z= -0.6503 Tot= 2.5800 N-N= 3.206011439149D+02 E-N=-5.697950308149D+02 KE=-3.403484882651D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.161 -0.036 70.631 -51.865 -0.057 77.917 This type of calculation cannot be archived. REVOLUTIONS HAVE NEVER LIGHTENED THE BURDEN OF TYRANNY: THEY HAVE MERELY SHIFTED IT TO OTHER SHOULDERS. -- G. B. SHAW (1903) Job cpu time: 0 days 0 hours 7 minutes 0.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 19 17:54:18 2018.