Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9780. 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 08-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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 0.65595 -0.72991 -0.64514 C 0.65616 0.72995 -0.64529 C 1.80183 1.41345 -0.05873 C 2.85297 0.72374 0.44644 C 2.85287 -0.72424 0.4463 C 1.80152 -1.4137 -0.05879 H 1.78412 2.5032 -0.05869 H 3.71972 1.23148 0.86838 H 3.71967 -1.23218 0.86788 H 1.78371 -2.50344 -0.0591 C -0.48493 1.41343 -0.99082 H -0.60112 2.46582 -0.75834 H -1.17749 1.09263 -1.76321 C -0.48543 -1.41301 -0.99056 H -1.17762 -1.09202 -1.76324 H -0.60208 -2.46533 -0.75804 S -1.81081 0.00024 0.37045 O -3.12568 -0.00061 -0.18069 O -1.42203 0.00032 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 0.655946 -0.729906 -0.645140 2 6 0 0.656160 0.729950 -0.645292 3 6 0 1.801830 1.413446 -0.058727 4 6 0 2.852969 0.723744 0.446439 5 6 0 2.852867 -0.724242 0.446295 6 6 0 1.801520 -1.413696 -0.058785 7 1 0 1.784118 2.503195 -0.058685 8 1 0 3.719718 1.231476 0.868382 9 1 0 3.719670 -1.232181 0.867881 10 1 0 1.783713 -2.503443 -0.059100 11 6 0 -0.484928 1.413427 -0.990820 12 1 0 -0.601118 2.465824 -0.758339 13 1 0 -1.177493 1.092625 -1.763209 14 6 0 -0.485426 -1.413008 -0.990559 15 1 0 -1.177616 -1.092017 -1.763243 16 1 0 -0.602075 -2.465328 -0.758041 17 16 0 -1.810806 0.000242 0.370450 18 8 0 -3.125680 -0.000608 -0.180691 19 8 0 -1.422026 0.000319 1.740278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459856 0.000000 3 C 2.500178 1.457321 0.000000 4 C 2.851588 2.453138 1.354908 0.000000 5 C 2.453105 2.851624 2.435043 1.447986 0.000000 6 C 1.457299 2.500212 2.827142 2.435045 1.354911 7 H 3.474139 2.181925 1.089893 2.136361 3.437089 8 H 3.940110 3.453712 2.137975 1.089533 2.180463 9 H 3.453682 3.940145 3.396477 2.180465 1.089534 10 H 2.181911 3.474166 3.916931 3.437094 2.136369 11 C 2.452542 1.374268 2.469425 3.699045 4.216136 12 H 3.435944 2.146343 2.714980 4.051796 4.853625 13 H 2.816593 2.177970 3.447398 4.611208 4.942339 14 C 1.374290 2.452488 3.753491 4.216106 3.699074 15 H 2.177895 2.816401 4.249684 4.942196 4.611086 16 H 2.146405 3.435938 4.616567 4.853687 4.051966 17 S 2.765756 2.765886 3.902881 4.720172 4.720220 18 O 3.879212 3.879676 5.127843 6.054934 6.054732 19 O 3.246755 3.246870 3.953049 4.524704 4.524830 6 7 8 9 10 6 C 0.000000 7 H 3.916930 0.000000 8 H 3.396477 2.494648 0.000000 9 H 2.137980 4.307890 2.463657 0.000000 10 H 1.089893 5.006638 4.307895 2.494660 0.000000 11 C 3.753553 2.684221 4.600955 5.304023 4.621331 12 H 4.616570 2.486013 4.779065 5.915154 5.556075 13 H 4.249850 3.696789 5.561225 6.025742 4.960286 14 C 2.469479 4.621241 5.303979 4.601014 2.684335 15 H 3.447304 4.960135 6.025608 5.561103 3.696714 16 H 2.715172 5.556009 5.915193 4.779305 2.486354 17 S 3.902866 4.401410 5.687756 5.687923 4.401536 18 O 5.127278 5.512715 7.034064 7.033853 5.511906 19 O 3.953140 4.447473 5.358496 5.358840 4.447848 11 12 13 14 15 11 C 0.000000 12 H 1.084014 0.000000 13 H 1.085884 1.796565 0.000000 14 C 2.826435 3.887499 2.711852 0.000000 15 H 2.711771 3.741713 2.184642 1.085911 0.000000 16 H 3.887499 4.931152 3.741724 1.083997 1.796569 17 S 2.368143 2.969277 2.479292 2.367753 2.479235 18 O 3.103123 3.576364 2.737691 3.101887 2.736896 19 O 3.214642 3.604954 3.677955 3.214371 3.677988 16 17 18 19 16 H 0.000000 17 S 2.968764 0.000000 18 O 3.574459 1.425711 0.000000 19 O 3.604627 1.423931 2.567598 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0053512 0.7011088 0.6546182 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7115770316 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.400176008731E-02 A.U. after 22 cycles NFock= 21 Conv=0.38D-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=1.70D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=3.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=6.26D-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=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.99D-06 Max=7.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.04D-08 Max=7.71D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.33D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09180 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91015 -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 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32945 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02779 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10205 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19661 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948711 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948877 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172124 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125562 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125470 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172215 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.844523 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849769 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849777 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.844508 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.412556 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834124 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824311 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.412744 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.824273 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834100 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659547 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.672894 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.643916 Mulliken charges: 1 1 C 0.051289 2 C 0.051123 3 C -0.172124 4 C -0.125562 5 C -0.125470 6 C -0.172215 7 H 0.155477 8 H 0.150231 9 H 0.150223 10 H 0.155492 11 C -0.412556 12 H 0.165876 13 H 0.175689 14 C -0.412744 15 H 0.175727 16 H 0.165900 17 S 1.340453 18 O -0.672894 19 O -0.643916 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051289 2 C 0.051123 3 C -0.016647 4 C 0.024669 5 C 0.024753 6 C -0.016723 11 C -0.070991 14 C -0.071117 17 S 1.340453 18 O -0.672894 19 O -0.643916 APT charges: 1 1 C 0.051289 2 C 0.051123 3 C -0.172124 4 C -0.125562 5 C -0.125470 6 C -0.172215 7 H 0.155477 8 H 0.150231 9 H 0.150223 10 H 0.155492 11 C -0.412556 12 H 0.165876 13 H 0.175689 14 C -0.412744 15 H 0.175727 16 H 0.165900 17 S 1.340453 18 O -0.672894 19 O -0.643916 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.051289 2 C 0.051123 3 C -0.016647 4 C 0.024669 5 C 0.024753 6 C -0.016723 11 C -0.070991 14 C -0.071117 17 S 1.340453 18 O -0.672894 19 O -0.643916 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2224 Y= 0.0024 Z= -1.9526 Tot= 3.7678 N-N= 3.377115770316D+02 E-N=-6.035220570373D+02 KE=-3.434125833123D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.074 0.008 83.336 27.273 0.002 56.606 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005916 0.000013268 -0.000002599 2 6 0.000015495 -0.000014032 0.000024662 3 6 -0.000007460 0.000003291 -0.000001817 4 6 -0.000001468 -0.000004443 0.000003388 5 6 0.000000455 0.000003586 0.000001867 6 6 0.000003011 -0.000002290 -0.000012631 7 1 0.000003358 0.000000132 -0.000004271 8 1 0.000001430 0.000000319 -0.000002914 9 1 -0.000001401 -0.000000244 0.000002304 10 1 -0.000002424 0.000000136 0.000005955 11 6 -0.000017622 0.000006554 -0.000005642 12 1 0.000000442 -0.000003971 0.000000715 13 1 0.000004335 -0.000002176 -0.000004329 14 6 -0.000004591 0.000005702 -0.000017777 15 1 -0.000002793 -0.000003837 0.000004404 16 1 0.000003332 -0.000000887 0.000005774 17 16 0.000009106 -0.000016246 0.000000732 18 8 -0.000006874 0.000012066 0.000002359 19 8 -0.000002245 0.000003072 -0.000000180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024662 RMS 0.000007382 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 0.701633 -0.727106 -0.663360 2 6 0 0.701844 0.727151 -0.663511 3 6 0 1.844163 1.412768 -0.080205 4 6 0 2.896911 0.722559 0.426026 5 6 0 2.896809 -0.723055 0.425884 6 6 0 1.843854 -1.413016 -0.080263 7 1 0 1.826729 2.502385 -0.080015 8 1 0 3.762814 1.231884 0.847711 9 1 0 3.762763 -1.232587 0.847216 10 1 0 1.826323 -2.502631 -0.080426 11 6 0 -0.453701 1.404739 -0.998313 12 1 0 -0.571786 2.455492 -0.758544 13 1 0 -1.125699 1.095589 -1.794315 14 6 0 -0.454196 -1.404312 -0.998050 15 1 0 -1.125816 -1.094992 -1.794343 16 1 0 -0.572730 -2.454991 -0.758254 17 16 0 -1.759014 0.000235 0.341433 18 8 0 -3.080132 -0.000598 -0.199105 19 8 0 -1.379533 0.000323 1.716093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454257 0.000000 3 C 2.494895 1.454376 0.000000 4 C 2.847373 2.450598 1.356811 0.000000 5 C 2.450564 2.847410 2.434323 1.445613 0.000000 6 C 1.454353 2.494931 2.825784 2.434325 1.356815 7 H 3.469256 2.181121 1.089756 2.137556 3.435762 8 H 3.935963 3.450809 2.138918 1.089504 2.179378 9 H 3.450778 3.936000 3.396916 2.179379 1.089505 10 H 2.181107 3.469284 3.915439 3.435768 2.137564 11 C 2.447806 1.380761 2.474503 3.704148 4.216842 12 H 3.429225 2.149029 2.717393 4.054395 4.851512 13 H 2.817875 2.180454 3.443669 4.609822 4.941388 14 C 1.380786 2.447751 3.749778 4.216811 3.704178 15 H 2.180375 2.817682 4.248283 4.941241 4.609692 16 H 2.149092 3.429220 4.610931 4.851572 4.054564 17 S 2.755616 2.755747 3.893060 4.712382 4.712427 18 O 3.878801 3.879257 5.124493 6.052998 6.052799 19 O 3.243794 3.243906 3.951443 4.524805 4.524932 6 7 8 9 10 6 C 0.000000 7 H 3.915438 0.000000 8 H 3.396916 2.494649 0.000000 9 H 2.138922 4.307899 2.464471 0.000000 10 H 1.089756 5.005015 4.307904 2.494661 0.000000 11 C 3.749842 2.692296 4.606157 5.304718 4.616120 12 H 4.610936 2.493085 4.781843 5.913434 5.549211 13 H 4.248448 3.692524 5.558456 6.024546 4.959741 14 C 2.474559 4.616026 5.304672 4.606218 2.692416 15 H 3.443566 4.959594 6.024409 5.558325 3.692436 16 H 2.717584 5.549143 5.913469 4.782082 2.493426 17 S 3.893040 4.392713 5.680129 5.680290 4.392828 18 O 5.123933 5.509664 7.031412 7.031202 5.508862 19 O 3.951537 4.445946 5.358597 5.358938 4.446320 11 12 13 14 15 11 C 0.000000 12 H 1.084212 0.000000 13 H 1.086634 1.796936 0.000000 14 C 2.809052 3.869015 2.708221 0.000000 15 H 2.708147 3.739755 2.190581 1.086663 0.000000 16 H 3.869020 4.910483 3.739762 1.084195 1.796937 17 S 2.339101 2.940705 2.482400 2.338700 2.482338 18 O 3.084128 3.554877 2.750660 3.082899 2.749879 19 O 3.193360 3.578287 3.686056 3.193089 3.686089 16 17 18 19 16 H 0.000000 17 S 2.940190 0.000000 18 O 3.552993 1.427423 0.000000 19 O 3.577973 1.426077 2.561254 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0208078 0.7029621 0.6560713 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0024709106 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.chk" B after Tr= 0.082138 0.000002 -0.037857 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) = 0.369829778384E-02 A.U. after 17 cycles NFock= 16 Conv=0.32D-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=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=6.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=2.92D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.52D-04 Max=6.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.12D-04 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.01D-05 Max=9.00D-05 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=3.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=7.63D-08 Max=7.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.60D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.58D-09 Max=4.03D-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 0.001054938 0.000986167 0.000635951 2 6 0.001063766 -0.000987133 0.000663673 3 6 -0.000531047 -0.000136221 -0.000495262 4 6 0.000229705 -0.000532050 0.000000422 5 6 0.000231690 0.000531206 -0.000000845 6 6 -0.000520407 0.000137392 -0.000506305 7 1 -0.000014880 -0.000016527 -0.000019860 8 1 -0.000013531 0.000004967 -0.000007451 9 1 -0.000016414 -0.000004879 -0.000002123 10 1 -0.000020686 0.000016798 -0.000009568 11 6 -0.003574864 -0.001998378 0.002770207 12 1 -0.000221169 -0.000206870 0.000295414 13 1 0.000368048 0.000210028 -0.000132551 14 6 -0.003561104 0.002012319 0.002758487 15 1 0.000360921 -0.000216340 -0.000123573 16 1 -0.000218014 0.000201927 0.000300292 17 16 0.005041172 -0.000020987 -0.005397514 18 8 0.000659998 0.000014792 0.000510187 19 8 -0.000318122 0.000003790 -0.001239582 ------------------------------------------------------------------- Cartesian Forces: Max 0.005397514 RMS 0.001409351 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 = 0.000004825 at pt 43 Maximum DWI gradient std dev = 0.055000772 at pt 41 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.24426 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704615 -0.723769 -0.661132 2 6 0 0.704812 0.723831 -0.661205 3 6 0 1.842697 1.412023 -0.081911 4 6 0 2.897527 0.720938 0.425853 5 6 0 2.897412 -0.721434 0.425732 6 6 0 1.842389 -1.412258 -0.081992 7 1 0 1.825819 2.501474 -0.081073 8 1 0 3.762198 1.232330 0.847451 9 1 0 3.762054 -1.233037 0.847132 10 1 0 1.825295 -2.501705 -0.081282 11 6 0 -0.466837 1.395887 -0.986120 12 1 0 -0.583727 2.445890 -0.741889 13 1 0 -1.114778 1.100960 -1.807477 14 6 0 -0.467299 -1.395477 -0.985876 15 1 0 -1.115055 -1.100517 -1.807380 16 1 0 -0.584503 -2.445430 -0.741559 17 16 0 -1.751067 0.000204 0.332908 18 8 0 -3.078143 -0.000545 -0.197486 19 8 0 -1.380567 0.000335 1.712343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447600 0.000000 3 C 2.488440 1.450508 0.000000 4 C 2.842108 2.447388 1.359445 0.000000 5 C 2.447373 2.842132 2.433467 1.442371 0.000000 6 C 1.450500 2.488462 2.824281 2.433464 1.359447 7 H 3.463489 2.180190 1.089582 2.139122 3.433991 8 H 3.930771 3.447060 2.140207 1.089459 2.177818 9 H 3.447049 3.930794 3.397558 2.177820 1.089460 10 H 2.180185 3.463506 3.913767 3.433992 2.139127 11 C 2.443534 1.389241 2.480283 3.710549 4.218358 12 H 3.422439 2.152285 2.718821 4.056873 4.849083 13 H 2.820272 2.183363 3.438168 4.607687 4.940244 14 C 1.389257 2.443506 3.746370 4.218323 3.710560 15 H 2.183351 2.820262 4.247163 4.940227 4.607644 16 H 2.152304 3.422427 4.605039 4.849049 4.056903 17 S 2.746384 2.746495 3.883355 4.705054 4.705075 18 O 3.879082 3.879498 5.120876 6.051258 6.051061 19 O 3.241249 3.241293 3.949891 4.525088 4.525198 6 7 8 9 10 6 C 0.000000 7 H 3.913767 0.000000 8 H 3.397555 2.494483 0.000000 9 H 2.140212 4.307800 2.465367 0.000000 10 H 1.089581 5.003179 4.307802 2.494496 0.000000 11 C 3.746418 2.701427 4.612318 5.306183 4.611271 12 H 4.605086 2.499136 4.783910 5.911456 5.542426 13 H 4.247164 3.686329 5.554349 6.023121 4.960138 14 C 2.480312 4.611213 5.306138 4.612346 2.701484 15 H 3.438113 4.960163 6.023114 5.554295 3.686244 16 H 2.718874 5.542360 5.911403 4.783973 2.499251 17 S 3.883313 4.384273 5.672652 5.672726 4.384229 18 O 5.120342 5.506587 7.028665 7.028411 5.505725 19 O 3.950000 4.444430 5.358533 5.358764 4.444642 11 12 13 14 15 11 C 0.000000 12 H 1.084352 0.000000 13 H 1.086939 1.796199 0.000000 14 C 2.791364 3.850869 2.706743 0.000000 15 H 2.706785 3.740934 2.201477 1.086949 0.000000 16 H 3.850892 4.891321 3.740890 1.084357 1.796177 17 S 2.310197 2.915348 2.489533 2.309799 2.489363 18 O 3.064455 3.536033 2.767704 3.063315 2.766842 19 O 3.172408 3.555131 3.697453 3.172181 3.697408 16 17 18 19 16 H 0.000000 17 S 2.914871 0.000000 18 O 3.534363 1.429142 0.000000 19 O 3.554872 1.428325 2.555232 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0360771 0.7046668 0.6574827 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2766670252 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.chk" B after Tr= -0.000055 -0.000002 0.000046 Rot= 1.000000 0.000002 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) = 0.263164040388E-02 A.U. after 17 cycles NFock= 16 Conv=0.56D-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=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.68D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.72D-04 Max=7.87D-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=1.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.33D-09 Max=3.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002115155 0.001980886 0.001447676 2 6 0.002111852 -0.001979251 0.001456116 3 6 -0.001058429 -0.000384560 -0.001122283 4 6 0.000486483 -0.001131838 -0.000038046 5 6 0.000483469 0.001132202 -0.000032790 6 6 -0.001059233 0.000386967 -0.001123708 7 1 -0.000045585 -0.000042645 -0.000039940 8 1 -0.000035585 0.000017601 -0.000004838 9 1 -0.000036620 -0.000017620 -0.000003094 10 1 -0.000046227 0.000042863 -0.000038997 11 6 -0.008018107 -0.004974292 0.006711135 12 1 -0.000538552 -0.000454829 0.000727032 13 1 0.000716479 0.000392766 -0.000448100 14 6 -0.008009234 0.004971480 0.006710711 15 1 0.000714396 -0.000393846 -0.000449312 16 1 -0.000536407 0.000454323 0.000726882 17 16 0.011937556 -0.000019639 -0.012789153 18 8 0.001570020 0.000016132 0.001183210 19 8 -0.000751431 0.000003303 -0.002872502 ------------------------------------------------------------------- Cartesian Forces: Max 0.012789153 RMS 0.003297012 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 = 0.000005581 at pt 69 Maximum DWI gradient std dev = 0.025362486 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 0.708023 -0.720407 -0.658642 2 6 0 0.708215 0.720471 -0.658704 3 6 0 1.841052 1.411293 -0.083815 4 6 0 2.898289 0.719059 0.425745 5 6 0 2.898170 -0.719554 0.425631 6 6 0 1.840743 -1.411525 -0.083898 7 1 0 1.824880 2.500566 -0.081865 8 1 0 3.761449 1.232795 0.847446 9 1 0 3.761290 -1.233503 0.847153 10 1 0 1.824345 -2.500795 -0.082060 11 6 0 -0.480386 1.387120 -0.974157 12 1 0 -0.594636 2.436853 -0.726802 13 1 0 -1.102683 1.107729 -1.820758 14 6 0 -0.480837 -1.386712 -0.973915 15 1 0 -1.102969 -1.107314 -1.820655 16 1 0 -0.595378 -2.436401 -0.726477 17 16 0 -1.743302 0.000193 0.324584 18 8 0 -3.076105 -0.000527 -0.195972 19 8 0 -1.381525 0.000338 1.708663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440879 0.000000 3 C 2.481598 1.446048 0.000000 4 C 2.836410 2.443862 1.362567 0.000000 5 C 2.443848 2.836434 2.432600 1.438613 0.000000 6 C 1.446039 2.481619 2.822818 2.432597 1.362569 7 H 3.457559 2.179088 1.089395 2.140945 3.432008 8 H 3.925138 3.442848 2.141735 1.089404 2.175970 9 H 3.442837 3.925161 3.398376 2.175972 1.089404 10 H 2.179083 3.457574 3.912124 3.432008 2.140950 11 C 2.439987 1.398822 2.486437 3.717725 4.220441 12 H 3.416118 2.155928 2.719887 4.059521 4.846721 13 H 2.823340 2.186250 3.431428 4.604956 4.938831 14 C 1.398838 2.439964 3.743299 4.220405 3.717730 15 H 2.186244 2.823352 4.245852 4.938827 4.604918 16 H 2.155943 3.416107 4.599343 4.846674 4.059531 17 S 2.737698 2.737807 3.873704 4.698017 4.698032 18 O 3.879680 3.880082 5.117055 6.049605 6.049409 19 O 3.238799 3.238832 3.948262 4.525401 4.525506 6 7 8 9 10 6 C 0.000000 7 H 3.912124 0.000000 8 H 3.398373 2.494226 0.000000 9 H 2.141740 4.307671 2.466298 0.000000 10 H 1.089395 5.001361 4.307672 2.494237 0.000000 11 C 3.743343 2.711125 4.619006 5.308168 4.606897 12 H 4.599393 2.504808 4.785759 5.909564 5.536021 13 H 4.245831 3.678909 5.549300 6.021407 4.961049 14 C 2.486460 4.606845 5.308122 4.619026 2.711172 15 H 3.431371 4.961098 6.021414 5.549246 3.678813 16 H 2.719920 5.535956 5.909498 4.785794 2.504891 17 S 3.873652 4.375955 5.665242 5.665299 4.375889 18 O 5.116529 5.503466 7.025806 7.025547 5.502611 19 O 3.948372 4.442765 5.358248 5.358461 4.442967 11 12 13 14 15 11 C 0.000000 12 H 1.084518 0.000000 13 H 1.087219 1.794832 0.000000 14 C 2.773832 3.833232 2.706672 0.000000 15 H 2.706726 3.743800 2.215043 1.087234 0.000000 16 H 3.833259 4.873254 3.743750 1.084523 1.794810 17 S 2.281502 2.891740 2.497903 2.281101 2.497728 18 O 3.044486 3.518564 2.786136 3.043373 2.785289 19 O 3.151625 3.533736 3.709565 3.151408 3.709524 16 17 18 19 16 H 0.000000 17 S 2.891270 0.000000 18 O 3.516948 1.430854 0.000000 19 O 3.533501 1.430579 2.549360 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0511978 0.7062998 0.6588476 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5409717033 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = 0.602328274056E-03 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-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=7.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.62D-03 Max=3.47D-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=1.35D-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=1.59D-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 0.003440904 0.003032291 0.002539201 2 6 0.003436965 -0.003031353 0.002545957 3 6 -0.001730157 -0.000670718 -0.001967178 4 6 0.000844936 -0.001957411 -0.000065353 5 6 0.000842342 0.001957906 -0.000060089 6 6 -0.001730634 0.000672946 -0.001967890 7 1 -0.000077502 -0.000073175 -0.000058052 8 1 -0.000066219 0.000036160 0.000006275 9 1 -0.000067088 -0.000036157 0.000007825 10 1 -0.000077897 0.000073338 -0.000057437 11 6 -0.013415459 -0.008539894 0.011356289 12 1 -0.000861679 -0.000736812 0.001166785 13 1 0.001155628 0.000664446 -0.000860227 14 6 -0.013406643 0.008539429 0.011354838 15 1 0.001155275 -0.000666156 -0.000859700 16 1 -0.000859547 0.000736305 0.001166172 17 16 0.019877562 -0.000023853 -0.021321314 18 8 0.002720386 0.000019028 0.001884530 19 8 -0.001181173 0.000003680 -0.004810632 ------------------------------------------------------------------- Cartesian Forces: Max 0.021321314 RMS 0.005521453 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 = 0.000003314 at pt 70 Maximum DWI gradient std dev = 0.010972003 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 0.711561 -0.717301 -0.655951 2 6 0 0.711748 0.717366 -0.656007 3 6 0 1.839306 1.410598 -0.085870 4 6 0 2.899157 0.717018 0.425664 5 6 0 2.899036 -0.717513 0.425554 6 6 0 1.838997 -1.410827 -0.085954 7 1 0 1.823979 2.499693 -0.082516 8 1 0 3.760614 1.233292 0.847593 9 1 0 3.760447 -1.234000 0.847317 10 1 0 1.823441 -2.499919 -0.082706 11 6 0 -0.494150 1.378315 -0.962297 12 1 0 -0.604980 2.428104 -0.712694 13 1 0 -1.089868 1.115444 -1.833486 14 6 0 -0.494593 -1.377908 -0.962056 15 1 0 -1.090156 -1.115048 -1.833376 16 1 0 -0.605699 -2.427656 -0.712377 17 16 0 -1.735646 0.000184 0.316362 18 8 0 -3.073969 -0.000514 -0.194560 19 8 0 -1.382397 0.000341 1.704937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434667 0.000000 3 C 2.474824 1.441185 0.000000 4 C 2.830678 2.440239 1.366017 0.000000 5 C 2.440225 2.830702 2.431755 1.434531 0.000000 6 C 1.441176 2.474845 2.821425 2.431752 1.366019 7 H 3.451862 2.177760 1.089208 2.142938 3.429912 8 H 3.919462 3.438397 2.143412 1.089344 2.173953 9 H 3.438386 3.919486 3.399340 2.173955 1.089345 10 H 2.177755 3.451877 3.910550 3.429911 2.142943 11 C 2.437046 1.408850 2.492827 3.725357 4.222835 12 H 3.410289 2.159540 2.720802 4.062346 4.844444 13 H 2.826781 2.188777 3.423644 4.601611 4.937038 14 C 1.408868 2.437026 3.740394 4.222798 3.725359 15 H 2.188770 2.826800 4.244339 4.937038 4.601570 16 H 2.159554 3.410280 4.593773 4.844392 4.062345 17 S 2.729285 2.729394 3.864109 4.691183 4.691192 18 O 3.880323 3.880714 5.113055 6.047956 6.047761 19 O 3.236273 3.236299 3.946541 4.525691 4.525793 6 7 8 9 10 6 C 0.000000 7 H 3.910550 0.000000 8 H 3.399336 2.493879 0.000000 9 H 2.143415 4.307547 2.467292 0.000000 10 H 1.089208 4.999612 4.307547 2.493889 0.000000 11 C 3.740437 2.721254 4.625986 5.310413 4.602783 12 H 4.593824 2.510397 4.787535 5.907757 5.529876 13 H 4.244310 3.670496 5.543397 6.019314 4.962203 14 C 2.492846 4.602733 5.310365 4.626003 2.721296 15 H 3.423581 4.962262 6.019324 5.543339 3.670390 16 H 2.720825 5.529813 5.907685 4.787556 2.510464 17 S 3.864050 4.367788 5.657882 5.657929 4.367708 18 O 5.112536 5.500317 7.022812 7.022552 5.499470 19 O 3.946653 4.441014 5.357777 5.357980 4.441212 11 12 13 14 15 11 C 0.000000 12 H 1.084731 0.000000 13 H 1.087636 1.792865 0.000000 14 C 2.756223 3.815768 2.707498 0.000000 15 H 2.707557 3.747699 2.230493 1.087652 0.000000 16 H 3.815799 4.855760 3.747648 1.084738 1.792840 17 S 2.252893 2.869173 2.506527 2.252488 2.506347 18 O 3.024245 3.501793 2.805013 3.023152 2.804179 19 O 3.130804 3.513311 3.721487 3.130594 3.721445 16 17 18 19 16 H 0.000000 17 S 2.868709 0.000000 18 O 3.500216 1.432534 0.000000 19 O 3.513095 1.432803 2.543522 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0663190 0.7079043 0.6601831 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8027118202 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.247547838819E-02 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-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=6.46D-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= 15 RMS=1.51D-08 Max=1.36D-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 0.004660768 0.003725199 0.003773357 2 6 0.004656502 -0.003724960 0.003779711 3 6 -0.002410506 -0.000907673 -0.002889308 4 6 0.001251851 -0.002833551 -0.000106768 5 6 0.001249722 0.002834017 -0.000101597 6 6 -0.002410587 0.000909828 -0.002889693 7 1 -0.000104244 -0.000098866 -0.000069137 8 1 -0.000100740 0.000058390 0.000024114 9 1 -0.000101546 -0.000058362 0.000025615 10 1 -0.000104573 0.000099017 -0.000068533 11 6 -0.018876931 -0.012206378 0.016067494 12 1 -0.001177651 -0.001013275 0.001580192 13 1 0.001602937 0.000976629 -0.001204902 14 6 -0.018865862 0.012207181 0.016065980 15 1 0.001602590 -0.000978506 -0.001204053 16 1 -0.001175281 0.001012749 0.001579332 17 16 0.027763970 -0.000027576 -0.029906967 18 8 0.004042536 0.000022047 0.002488948 19 8 -0.001502953 0.000004089 -0.006943785 ------------------------------------------------------------------- Cartesian Forces: Max 0.029906967 RMS 0.007761280 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 = 0.000002992 at pt 13 Maximum DWI gradient std dev = 0.007484642 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 = 0.97704 # 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 0.714942 -0.714668 -0.653097 2 6 0 0.715126 0.714732 -0.653149 3 6 0 1.837549 1.409955 -0.088021 4 6 0 2.900087 0.714921 0.425571 5 6 0 2.899965 -0.715415 0.425465 6 6 0 1.837240 -1.410184 -0.088105 7 1 0 1.823139 2.498881 -0.083069 8 1 0 3.759717 1.233833 0.847849 9 1 0 3.759544 -1.234541 0.847584 10 1 0 1.822599 -2.499106 -0.083253 11 6 0 -0.507949 1.369372 -0.950399 12 1 0 -0.615179 2.419420 -0.699014 13 1 0 -1.076825 1.123749 -1.845033 14 6 0 -0.508384 -1.368963 -0.950159 15 1 0 -1.077116 -1.123368 -1.844914 16 1 0 -0.615878 -2.418977 -0.698705 17 16 0 -1.728031 0.000177 0.308138 18 8 0 -3.071685 -0.000503 -0.193239 19 8 0 -1.383174 0.000343 1.701051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429400 0.000000 3 C 2.468518 1.436154 0.000000 4 C 2.825263 2.436738 1.369612 0.000000 5 C 2.436724 2.825287 2.430965 1.430336 0.000000 6 C 1.436145 2.468538 2.820139 2.430962 1.369613 7 H 3.446727 2.176205 1.089032 2.145005 3.427807 8 H 3.914097 3.433947 2.145134 1.089290 2.171901 9 H 3.433936 3.914121 3.400409 2.171903 1.089290 10 H 2.176200 3.446743 3.909093 3.427806 2.145010 11 C 2.434558 1.418740 2.499341 3.733137 4.225306 12 H 3.404972 2.162817 2.721802 4.065355 4.842301 13 H 2.830356 2.190655 3.415052 4.597675 4.934829 14 C 1.418758 2.434539 3.737522 4.225267 3.733136 15 H 2.190647 2.830380 4.242602 4.934831 4.597632 16 H 2.162829 3.404964 4.588350 4.842244 4.065345 17 S 2.720862 2.720970 3.854578 4.684456 4.684461 18 O 3.880727 3.881110 5.108917 6.046223 6.046031 19 O 3.233472 3.233493 3.944723 4.525903 4.526003 6 7 8 9 10 6 C 0.000000 7 H 3.909093 0.000000 8 H 3.400405 2.493449 0.000000 9 H 2.145138 4.307460 2.468374 0.000000 10 H 1.089032 4.997987 4.307461 2.493460 0.000000 11 C 3.737565 2.731670 4.633038 5.312683 4.598751 12 H 4.588402 2.516167 4.789376 5.906064 5.523932 13 H 4.242568 3.661324 5.536775 6.016825 4.963427 14 C 2.499358 4.598702 5.312633 4.633051 2.731708 15 H 3.414984 4.963493 6.016837 5.536712 3.661209 16 H 2.721816 5.523869 5.905987 4.789386 2.516221 17 S 3.854514 4.359744 5.650537 5.650576 4.359653 18 O 5.108404 5.497122 7.019651 7.019391 5.496283 19 O 3.944835 4.439168 5.357124 5.357321 4.439365 11 12 13 14 15 11 C 0.000000 12 H 1.085032 0.000000 13 H 1.088265 1.790318 0.000000 14 C 2.738335 3.798201 2.708789 0.000000 15 H 2.708849 3.752042 2.247117 1.088283 0.000000 16 H 3.798234 4.838397 3.751992 1.085040 1.790290 17 S 2.224232 2.847021 2.514483 2.223825 2.514295 18 O 3.003762 3.485148 2.823442 3.002686 2.822616 19 O 3.109734 3.493145 3.732372 3.109529 3.732327 16 17 18 19 16 H 0.000000 17 S 2.846563 0.000000 18 O 3.483604 1.434150 0.000000 19 O 3.492946 1.434968 2.537598 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0815967 0.7095226 0.6615058 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0686754753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.652766293570E-02 A.U. after 15 cycles NFock= 14 Conv=0.73D-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=4.86D-03 Max=5.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.39D-03 Max=2.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.54D-04 Max=6.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.41D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.24D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=1.11D-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=5.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.81D-08 Max=8.71D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.41D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.71D-09 Max=4.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005342338 0.003809818 0.004954536 2 6 0.005337986 -0.003810027 0.004960671 3 6 -0.002925811 -0.001033047 -0.003705912 4 6 0.001615110 -0.003531747 -0.000193105 5 6 0.001613378 0.003532131 -0.000188014 6 6 -0.002925527 0.001035130 -0.003706007 7 1 -0.000118975 -0.000112696 -0.000074755 8 1 -0.000132352 0.000081218 0.000042618 9 1 -0.000133125 -0.000081164 0.000044089 10 1 -0.000119262 0.000112826 -0.000074126 11 6 -0.023449503 -0.015518445 0.020266750 12 1 -0.001473038 -0.001260892 0.001948570 13 1 0.001952748 0.001255240 -0.001366079 14 6 -0.023435439 0.015519332 0.020264542 15 1 0.001952216 -0.001257143 -0.001364911 16 1 -0.001470379 0.001260286 0.001947500 17 16 0.034601579 -0.000030091 -0.037547986 18 8 0.005419154 0.000024837 0.002912265 19 8 -0.001651098 0.000004433 -0.009120647 ------------------------------------------------------------------- Cartesian Forces: Max 0.037547986 RMS 0.009710687 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 = 0.000005118 at pt 27 Maximum DWI gradient std dev = 0.005915883 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.22132 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.717960 -0.712594 -0.650106 2 6 0 0.718143 0.712658 -0.650155 3 6 0 1.835853 1.409385 -0.090216 4 6 0 2.901043 0.712857 0.425432 5 6 0 2.900920 -0.713351 0.425329 6 6 0 1.835544 -1.409613 -0.090300 7 1 0 1.822382 2.498155 -0.083559 8 1 0 3.758782 1.234423 0.848170 9 1 0 3.758604 -1.235130 0.847914 10 1 0 1.821840 -2.498380 -0.083740 11 6 0 -0.521644 1.360239 -0.938372 12 1 0 -0.625532 2.410654 -0.685353 13 1 0 -1.064007 1.132338 -1.854934 14 6 0 -0.522070 -1.359830 -0.938134 15 1 0 -1.064302 -1.131970 -1.854807 16 1 0 -0.626214 -2.410215 -0.685051 17 16 0 -1.720411 0.000171 0.299837 18 8 0 -3.069215 -0.000492 -0.192003 19 8 0 -1.383846 0.000344 1.696918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425252 0.000000 3 C 2.462916 1.431166 0.000000 4 C 2.820380 2.433504 1.373199 0.000000 5 C 2.433490 2.820405 2.430261 1.426209 0.000000 6 C 1.431157 2.462936 2.818998 2.430257 1.373201 7 H 3.442329 2.174482 1.088873 2.147061 3.425783 8 H 3.909259 3.429680 2.146820 1.089245 2.169919 9 H 3.429668 3.909283 3.401548 2.169921 1.089245 10 H 2.174478 3.442345 3.907796 3.425782 2.147066 11 C 2.432355 1.428111 2.505907 3.740836 4.227694 12 H 3.400131 2.165616 2.723076 4.068550 4.840340 13 H 2.833866 2.191731 3.405903 4.593219 4.932223 14 C 1.428129 2.432338 3.734611 4.227654 3.740832 15 H 2.191721 2.833893 4.240656 4.932225 4.593174 16 H 2.165627 3.400124 4.583115 4.840278 4.068533 17 S 2.712210 2.712318 3.845132 4.677771 4.677773 18 O 3.880675 3.881051 5.104684 6.044342 6.044152 19 O 3.230231 3.230247 3.942804 4.525995 4.526093 6 7 8 9 10 6 C 0.000000 7 H 3.907796 0.000000 8 H 3.401544 2.492947 0.000000 9 H 2.146823 4.307438 2.469554 0.000000 10 H 1.088873 4.996535 4.307438 2.492957 0.000000 11 C 3.734654 2.742264 4.640001 5.314817 4.594698 12 H 4.583167 2.522320 4.791391 5.904516 5.518168 13 H 4.240619 3.651639 5.529601 6.013974 4.964611 14 C 2.505922 4.594650 5.314765 4.640010 2.742298 15 H 3.405830 4.964682 6.013987 5.529536 3.651516 16 H 2.723083 5.518107 5.904434 4.791391 2.522363 17 S 3.845063 4.351815 5.643191 5.643223 4.351716 18 O 5.104176 5.493879 7.016303 7.016043 5.493048 19 O 3.942917 4.437235 5.356300 5.356491 4.437430 11 12 13 14 15 11 C 0.000000 12 H 1.085441 0.000000 13 H 1.089121 1.787252 0.000000 14 C 2.720070 3.780364 2.710189 0.000000 15 H 2.710247 3.756371 2.264309 1.089140 0.000000 16 H 3.780400 4.820869 3.756324 1.085451 1.787221 17 S 2.195447 2.824852 2.521053 2.195039 2.520856 18 O 2.983081 3.468227 2.840686 2.982022 2.839865 19 O 3.088278 3.472729 3.741572 3.088079 3.741524 16 17 18 19 16 H 0.000000 17 S 2.824399 0.000000 18 O 3.466715 1.435680 0.000000 19 O 3.472547 1.437050 2.531500 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0971499 0.7111852 0.6628271 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3437671164 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.113680264046E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-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=5.58D-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=3.72D-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=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.09D-09 Max=2.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005339461 0.003362364 0.005967217 2 6 0.005335175 -0.003362768 0.005973123 3 6 -0.003194646 -0.001028773 -0.004308584 4 6 0.001876367 -0.003933394 -0.000339072 5 6 0.001874957 0.003933695 -0.000334060 6 6 -0.003194049 0.001030758 -0.004308377 7 1 -0.000119833 -0.000112962 -0.000078147 8 1 -0.000156323 0.000101794 0.000056634 9 1 -0.000157067 -0.000101717 0.000058071 10 1 -0.000120083 0.000113066 -0.000077497 11 6 -0.026678708 -0.018204934 0.023657765 12 1 -0.001735674 -0.001466603 0.002264116 13 1 0.002148235 0.001456549 -0.001320235 14 6 -0.026661247 0.018204682 0.023654244 15 1 0.002147468 -0.001458355 -0.001318840 16 1 -0.001732718 0.001465859 0.002262852 17 16 0.039900876 -0.000031170 -0.043729692 18 8 0.006741130 0.000027228 0.003130351 19 8 -0.001613320 0.000004681 -0.011209870 ------------------------------------------------------------------- Cartesian Forces: Max 0.043729692 RMS 0.011222541 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 = 0.004696433 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 = 1.46561 # 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 0.720501 -0.711063 -0.646985 2 6 0 0.720681 0.711127 -0.647031 3 6 0 1.834261 1.408906 -0.092417 4 6 0 2.901999 0.710890 0.425224 5 6 0 2.901875 -0.711384 0.425123 6 6 0 1.833952 -1.409133 -0.092501 7 1 0 1.821730 2.497536 -0.084020 8 1 0 3.757832 1.235057 0.848518 9 1 0 3.757650 -1.235764 0.848270 10 1 0 1.821186 -2.497760 -0.084197 11 6 0 -0.535138 1.350922 -0.926171 12 1 0 -0.636205 2.401737 -0.671456 13 1 0 -1.051786 1.140987 -1.862913 14 6 0 -0.535555 -1.350514 -0.925935 15 1 0 -1.052085 -1.140629 -1.862777 16 1 0 -0.636868 -2.401303 -0.671162 17 16 0 -1.712770 0.000165 0.291420 18 8 0 -3.066541 -0.000482 -0.190853 19 8 0 -1.384403 0.000346 1.692483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422189 0.000000 3 C 2.458104 1.426377 0.000000 4 C 2.816117 2.430612 1.376678 0.000000 5 C 2.430598 2.816142 2.429666 1.422274 0.000000 6 C 1.426369 2.458124 2.818039 2.429662 1.376679 7 H 3.438712 2.172682 1.088734 2.149050 3.423902 8 H 3.905034 3.425705 2.148420 1.089210 2.168077 9 H 3.425693 3.905059 3.402734 2.168079 1.089210 10 H 2.172677 3.438728 3.906697 3.423902 2.149054 11 C 2.430300 1.436781 2.512481 3.748309 4.229912 12 H 3.395699 2.167926 2.724739 4.071923 4.838597 13 H 2.837177 2.191983 3.396425 4.588352 4.929282 14 C 1.436798 2.430284 3.731646 4.229870 3.748302 15 H 2.191972 2.837206 4.238549 4.929285 4.588304 16 H 2.167936 3.395694 4.578113 4.838531 4.071900 17 S 2.703194 2.703302 3.835793 4.671094 4.671094 18 O 3.880035 3.880404 5.100385 6.042274 6.042085 19 O 3.226428 3.226440 3.940775 4.525932 4.526029 6 7 8 9 10 6 C 0.000000 7 H 3.906697 0.000000 8 H 3.402730 2.492383 0.000000 9 H 2.148422 4.307491 2.470821 0.000000 10 H 1.088734 4.995296 4.307491 2.492393 0.000000 11 C 3.731689 2.752956 4.646777 5.316730 4.590593 12 H 4.578165 2.528972 4.793644 5.903130 5.512597 13 H 4.238509 3.641672 5.522059 6.010835 4.965711 14 C 2.512492 4.590545 5.316675 4.646782 2.752985 15 H 3.396349 4.965786 6.010849 5.521990 3.641544 16 H 2.724739 5.512537 5.903044 4.793636 2.529004 17 S 3.835721 4.344019 5.635849 5.635875 4.343911 18 O 5.099883 5.490601 7.012768 7.012509 5.489777 19 O 3.940890 4.435223 5.355312 5.355499 4.435418 11 12 13 14 15 11 C 0.000000 12 H 1.085959 0.000000 13 H 1.090176 1.783751 0.000000 14 C 2.701436 3.762218 2.711457 0.000000 15 H 2.711512 3.760394 2.281617 1.090197 0.000000 16 H 3.762256 4.803040 3.760352 1.085970 1.783718 17 S 2.166538 2.802440 2.525773 2.166131 2.525566 18 O 2.962260 3.450822 2.856217 2.961219 2.855399 19 O 3.066375 3.451766 3.748672 3.066183 3.748618 16 17 18 19 16 H 0.000000 17 S 2.801996 0.000000 18 O 3.449341 1.437110 0.000000 19 O 3.451601 1.439028 2.525182 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1130468 0.7129097 0.6641529 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6307875082 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.167779439573E-01 A.U. after 17 cycles NFock= 16 Conv=0.71D-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=1.95D-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 0.004760955 0.002623326 0.006790029 2 6 0.004756737 -0.002623764 0.006795637 3 6 -0.003234991 -0.000911765 -0.004677494 4 6 0.002022885 -0.004040711 -0.000541749 5 6 0.002021697 0.004040983 -0.000536828 6 6 -0.003234126 0.000913587 -0.004677007 7 1 -0.000108904 -0.000101846 -0.000082275 8 1 -0.000171159 0.000118095 0.000063196 9 1 -0.000171850 -0.000118007 0.000064602 10 1 -0.000109117 0.000101947 -0.000081617 11 6 -0.028568532 -0.020162874 0.026186557 12 1 -0.001955693 -0.001623589 0.002525579 13 1 0.002185073 0.001572731 -0.001110230 14 6 -0.028547566 0.020160443 0.026181224 15 1 0.002184118 -0.001574390 -0.001108724 16 1 -0.001952448 0.001622674 0.002524106 17 16 0.043599189 -0.000030791 -0.048346522 18 8 0.007931383 0.000029147 0.003152267 19 8 -0.001407653 0.000004804 -0.013120752 ------------------------------------------------------------------- Cartesian Forces: Max 0.048346522 RMS 0.012284944 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 = 0.000004985 at pt 29 Maximum DWI gradient std dev = 0.003790367 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 = 1.70988 # 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 0.722513 -0.710006 -0.643729 2 6 0 0.722691 0.710070 -0.643772 3 6 0 1.832795 1.408530 -0.094598 4 6 0 2.902936 0.709057 0.424925 5 6 0 2.902811 -0.709551 0.424826 6 6 0 1.832487 -1.408756 -0.094681 7 1 0 1.821197 2.497037 -0.084482 8 1 0 3.756886 1.235725 0.848857 9 1 0 3.756700 -1.236431 0.848617 10 1 0 1.820653 -2.497260 -0.084655 11 6 0 -0.548369 1.341463 -0.913780 12 1 0 -0.647264 2.392660 -0.657167 13 1 0 -1.040451 1.149546 -1.868848 14 6 0 -0.548776 -1.341056 -0.913547 15 1 0 -1.040755 -1.149197 -1.868704 16 1 0 -0.647909 -2.392231 -0.656881 17 16 0 -1.705107 0.000160 0.282875 18 8 0 -3.063658 -0.000471 -0.189799 19 8 0 -1.384829 0.000348 1.687714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420077 0.000000 3 C 2.454072 1.421890 0.000000 4 C 2.812474 2.428082 1.379989 0.000000 5 C 2.428068 2.812499 2.429198 1.418608 0.000000 6 C 1.421881 2.454093 2.817286 2.429194 1.379989 7 H 3.435839 2.170892 1.088615 2.150936 3.422205 8 H 3.901424 3.422075 2.149906 1.089187 2.166413 9 H 3.422063 3.901449 3.403952 2.166415 1.089187 10 H 2.170887 3.435855 3.905822 3.422204 2.150940 11 C 2.428290 1.444698 2.519027 3.755472 4.231922 12 H 3.391608 2.169808 2.726846 4.075459 4.837092 13 H 2.840228 2.191488 3.386824 4.583200 4.926104 14 C 1.444714 2.428276 3.728643 4.231877 3.755462 15 H 2.191476 2.840260 4.236356 4.926108 4.583152 16 H 2.169818 3.391606 4.573384 4.837023 4.075429 17 S 2.693746 2.693854 3.826584 4.664416 4.664414 18 O 3.878735 3.879098 5.096038 6.039997 6.039811 19 O 3.221974 3.221983 3.938619 4.525686 4.525782 6 7 8 9 10 6 C 0.000000 7 H 3.905822 0.000000 8 H 3.403947 2.491771 0.000000 9 H 2.149908 4.307624 2.472156 0.000000 10 H 1.088615 4.994297 4.307624 2.491780 0.000000 11 C 3.728686 2.763680 4.653309 5.318383 4.586448 12 H 4.573436 2.536171 4.796160 5.901914 5.507241 13 H 4.236313 3.631628 5.514326 6.007509 4.966735 14 C 2.519034 4.586401 5.318326 4.653309 2.763704 15 H 3.386746 4.966814 6.007525 5.514256 3.631496 16 H 2.726840 5.507183 5.901825 4.796142 2.536193 17 S 3.826508 4.336377 5.628528 5.628549 4.336263 18 O 5.095542 5.487299 7.009052 7.008794 5.486484 19 O 3.938734 4.433141 5.354164 5.354347 4.433335 11 12 13 14 15 11 C 0.000000 12 H 1.086575 0.000000 13 H 1.091390 1.779915 0.000000 14 C 2.682519 3.743804 2.712462 0.000000 15 H 2.712510 3.763962 2.298744 1.091412 0.000000 16 H 3.743845 4.784891 3.763926 1.086588 1.779880 17 S 2.137550 2.779706 2.528392 2.137145 2.528176 18 O 2.941363 3.432852 2.869689 2.940342 2.868873 19 O 3.044014 3.430106 3.753450 3.043831 3.753391 16 17 18 19 16 H 0.000000 17 S 2.779270 0.000000 18 O 3.431402 1.438430 0.000000 19 O 3.429958 1.440885 2.518634 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1293191 0.7147054 0.6654850 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9310700832 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.225548083143E-01 A.U. after 15 cycles NFock= 14 Conv=0.88D-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= 29 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 0.003807351 0.001818025 0.007448300 2 6 0.003803091 -0.001818384 0.007453614 3 6 -0.003109661 -0.000714485 -0.004840755 4 6 0.002066237 -0.003914749 -0.000790160 5 6 0.002065248 0.003915023 -0.000785315 6 6 -0.003108544 0.000716146 -0.004839985 7 1 -0.000089943 -0.000082938 -0.000089166 8 1 -0.000176986 0.000129129 0.000061214 9 1 -0.000177638 -0.000129023 0.000062575 10 1 -0.000090116 0.000083017 -0.000088512 11 6 -0.029322917 -0.021380794 0.027910550 12 1 -0.002125876 -0.001729538 0.002734358 13 1 0.002088347 0.001616434 -0.000798752 14 6 -0.029298565 0.021375399 0.027903029 15 1 0.002087278 -0.001617914 -0.000797296 16 1 -0.002122369 0.001728412 0.002732699 17 16 0.045824258 -0.000029246 -0.051477717 18 8 0.008941284 0.000030646 0.002995596 19 8 -0.001060481 0.000004841 -0.014794278 ------------------------------------------------------------------- Cartesian Forces: Max 0.051477717 RMS 0.012942630 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 = 0.000004353 at pt 67 Maximum DWI gradient std dev = 0.003169477 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 = 1.95416 # 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 0.723981 -0.709339 -0.640320 2 6 0 0.724158 0.709403 -0.640361 3 6 0 1.831459 1.408265 -0.096741 4 6 0 2.903842 0.707380 0.424518 5 6 0 2.903717 -0.707874 0.424421 6 6 0 1.831151 -1.408490 -0.096824 7 1 0 1.820792 2.496663 -0.084976 8 1 0 3.755962 1.236415 0.849151 9 1 0 3.755772 -1.237120 0.848918 10 1 0 1.820246 -2.496887 -0.085146 11 6 0 -0.561294 1.331924 -0.901195 12 1 0 -0.658719 2.383446 -0.642381 13 1 0 -1.030213 1.157935 -1.872733 14 6 0 -0.561689 -1.331520 -0.900966 15 1 0 -1.030523 -1.157594 -1.872581 16 1 0 -0.659344 -2.383023 -0.642104 17 16 0 -1.697435 0.000156 0.274201 18 8 0 -3.060568 -0.000461 -0.188857 19 8 0 -1.385107 0.000349 1.682589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418742 0.000000 3 C 2.450762 1.417761 0.000000 4 C 2.809407 2.425901 1.383097 0.000000 5 C 2.425886 2.809433 2.428866 1.415253 0.000000 6 C 1.417753 2.450783 2.816755 2.428862 1.383097 7 H 3.433635 2.169184 1.088514 2.152700 3.420712 8 H 3.898383 3.418804 2.151269 1.089173 2.164942 9 H 3.418792 3.898409 3.405190 2.164944 1.089173 10 H 2.169180 3.433652 3.905185 3.420711 2.152704 11 C 2.426261 1.451879 2.525517 3.762278 4.233714 12 H 3.387799 2.171352 2.729411 4.079131 4.835832 13 H 2.843018 2.190374 3.377273 4.577898 4.922800 14 C 1.451893 2.426249 3.725635 4.233666 3.762264 15 H 2.190361 2.843052 4.234167 4.922806 4.577850 16 H 2.171362 3.387799 4.568959 4.835760 4.079094 17 S 2.683839 2.683947 3.817520 4.657737 4.657733 18 O 3.876744 3.877101 5.091652 6.037504 6.037321 19 O 3.216803 3.216808 3.936310 4.525232 4.525327 6 7 8 9 10 6 C 0.000000 7 H 3.905185 0.000000 8 H 3.405185 2.491125 0.000000 9 H 2.151270 4.307836 2.473535 0.000000 10 H 1.088514 4.993550 4.307835 2.491134 0.000000 11 C 3.725677 2.774376 4.659563 5.319769 4.582298 12 H 4.569011 2.543912 4.798932 5.900865 5.502129 13 H 4.234123 3.621670 5.506567 6.004110 4.967727 14 C 2.525520 4.582253 5.319710 4.659558 2.774393 15 H 3.377194 4.967808 6.004126 5.506496 3.621535 16 H 2.729398 5.502073 5.900771 4.798906 2.543922 17 S 3.817442 4.328912 5.621249 5.621265 4.328791 18 O 5.091162 5.483985 7.005169 7.004912 5.483178 19 O 3.936427 4.430988 5.352856 5.353035 4.431181 11 12 13 14 15 11 C 0.000000 12 H 1.087279 0.000000 13 H 1.092722 1.775852 0.000000 14 C 2.663444 3.725219 2.713159 0.000000 15 H 2.713201 3.767040 2.315529 1.092744 0.000000 16 H 3.725261 4.766469 3.767012 1.087292 1.775816 17 S 2.108549 2.756651 2.528826 2.108150 2.528602 18 O 2.920453 3.414319 2.880913 2.919454 2.880098 19 O 3.021208 3.407679 3.755831 3.021035 3.755768 16 17 18 19 16 H 0.000000 17 S 2.756227 0.000000 18 O 3.412903 1.439637 0.000000 19 O 3.407550 1.442604 2.511868 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1459741 0.7165770 0.6668232 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2450246007 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.285258357237E-01 A.U. after 15 cycles NFock= 14 Conv=0.54D-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= 27 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 0.002665543 0.001088895 0.007976525 2 6 0.002661066 -0.001089172 0.007981575 3 6 -0.002884749 -0.000471387 -0.004839948 4 6 0.002025417 -0.003627773 -0.001071920 5 6 0.002024579 0.003628111 -0.001067142 6 6 -0.002883382 0.000472858 -0.004838915 7 1 -0.000066767 -0.000059670 -0.000099965 8 1 -0.000174963 0.000134549 0.000050471 9 1 -0.000175561 -0.000134429 0.000051790 10 1 -0.000066897 0.000059742 -0.000099327 11 6 -0.029173150 -0.021886851 0.028914095 12 1 -0.002241849 -0.001784783 0.002892992 13 1 0.001893199 0.001607423 -0.000442413 14 6 -0.029145655 0.021877960 0.028904137 15 1 0.001892128 -0.001608756 -0.000441134 16 1 -0.002238110 0.001783431 0.002891149 17 16 0.046745225 -0.000026709 -0.053248979 18 8 0.009741457 0.000031753 0.002677533 19 8 -0.000597532 0.000004808 -0.016190524 ------------------------------------------------------------------- Cartesian Forces: Max 0.053248979 RMS 0.013248926 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 = 0.002669441 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 = 2.19844 # 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 0.724917 -0.708976 -0.636733 2 6 0 0.725092 0.709039 -0.636772 3 6 0 1.830246 1.408113 -0.098837 4 6 0 2.904708 0.705867 0.423985 5 6 0 2.904582 -0.706361 0.423891 6 6 0 1.829939 -1.408337 -0.098919 7 1 0 1.820511 2.496418 -0.085534 8 1 0 3.755072 1.237113 0.849365 9 1 0 3.754880 -1.237818 0.849139 10 1 0 1.819966 -2.496641 -0.085701 11 6 0 -0.573887 1.322382 -0.888420 12 1 0 -0.670539 2.374140 -0.627015 13 1 0 -1.021211 1.166135 -1.874637 14 6 0 -0.574270 -1.321984 -0.888196 15 1 0 -1.021525 -1.165800 -1.874478 16 1 0 -0.671145 -2.373725 -0.626749 17 16 0 -1.689769 0.000151 0.265409 18 8 0 -3.057276 -0.000451 -0.188052 19 8 0 -1.385215 0.000351 1.677096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418015 0.000000 3 C 2.448090 1.414017 0.000000 4 C 2.806847 2.424035 1.385987 0.000000 5 C 2.424019 2.806874 2.428671 1.412228 0.000000 6 C 1.414010 2.448113 2.816450 2.428666 1.385987 7 H 3.432010 2.167609 1.088430 2.154336 3.419432 8 H 3.895842 3.415882 2.152507 1.089169 2.163666 9 H 3.415870 3.895870 3.406439 2.163668 1.089169 10 H 2.167606 3.432027 3.904789 3.419430 2.154339 11 C 2.424181 1.458376 2.531925 3.768703 4.235293 12 H 3.384228 2.172658 2.732418 4.082907 4.834810 13 H 2.845595 2.188794 3.367911 4.572564 4.919484 14 C 1.458389 2.424171 3.722662 4.235243 3.768684 15 H 2.188781 2.845630 4.232083 4.919490 4.572516 16 H 2.172667 3.384230 4.564860 4.834734 4.082863 17 S 2.673468 2.673575 3.808613 4.651065 4.651058 18 O 3.874056 3.874407 5.087227 6.034793 6.034612 19 O 3.210858 3.210860 3.933818 4.524542 4.524636 6 7 8 9 10 6 C 0.000000 7 H 3.904789 0.000000 8 H 3.406434 2.490464 0.000000 9 H 2.152508 4.308122 2.474931 0.000000 10 H 1.088429 4.993058 4.308120 2.490472 0.000000 11 C 3.722703 2.784983 4.665518 5.320898 4.578190 12 H 4.564911 2.552153 4.801934 5.899967 5.497285 13 H 4.232037 3.611914 5.498918 6.000749 4.968753 14 C 2.531923 4.578147 5.320836 4.665507 2.784992 15 H 3.367830 4.968836 6.000767 5.498848 3.611777 16 H 2.732398 5.497232 5.899870 4.801898 2.552151 17 S 3.808533 4.321641 5.614034 5.614046 4.321515 18 O 5.086743 5.480664 7.001135 7.000880 5.479866 19 O 3.933935 4.428758 5.351381 5.351556 4.428951 11 12 13 14 15 11 C 0.000000 12 H 1.088058 0.000000 13 H 1.094137 1.771668 0.000000 14 C 2.644366 3.706591 2.713588 0.000000 15 H 2.713622 3.769687 2.331936 1.094159 0.000000 16 H 3.706635 4.747866 3.769666 1.088072 1.771631 17 S 2.079618 2.733327 2.527110 2.079227 2.526878 18 O 2.899591 3.395274 2.889819 2.898616 2.889006 19 O 2.997982 3.384460 3.755843 2.997820 3.755777 16 17 18 19 16 H 0.000000 17 S 2.732916 0.000000 18 O 3.393893 1.440730 0.000000 19 O 3.384352 1.444166 2.504908 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1630031 0.7185272 0.6681657 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5724984406 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.345456227357E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-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= 53 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 0.001474974 0.000500817 0.008402369 2 6 0.001470120 -0.000501057 0.008407240 3 6 -0.002612810 -0.000212145 -0.004713932 4 6 0.001918945 -0.003242712 -0.001375883 5 6 0.001918264 0.003243154 -0.001371138 6 6 -0.002611151 0.000213439 -0.004712645 7 1 -0.000042549 -0.000034895 -0.000115109 8 1 -0.000166421 0.000134529 0.000031163 9 1 -0.000166967 -0.000134386 0.000032435 10 1 -0.000042632 0.000034952 -0.000114495 11 6 -0.028313145 -0.021722986 0.029274557 12 1 -0.002301698 -0.001791168 0.003004430 13 1 0.001634777 0.001565591 -0.000084063 14 6 -0.028282856 0.021710301 0.029262020 15 1 0.001633817 -0.001566820 -0.000083076 16 1 -0.002297769 0.001789576 0.003002426 17 16 0.046514758 -0.000023458 -0.053779602 18 8 0.010314405 0.000032526 0.002213630 19 8 -0.000042062 0.000004741 -0.017280327 ------------------------------------------------------------------- Cartesian Forces: Max 0.053779602 RMS 0.013249088 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 = 0.000003279 at pt 67 Maximum DWI gradient std dev = 0.002283598 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 = 2.44272 # 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 0.725339 -0.708839 -0.632932 2 6 0 0.725511 0.708903 -0.632969 3 6 0 1.829143 1.408073 -0.100880 4 6 0 2.905525 0.704520 0.423308 5 6 0 2.905400 -0.705013 0.423216 6 6 0 1.828837 -1.408297 -0.100962 7 1 0 1.820352 2.496297 -0.086191 8 1 0 3.754231 1.237807 0.849458 9 1 0 3.754036 -1.238511 0.849239 10 1 0 1.819806 -2.496520 -0.086354 11 6 0 -0.586130 1.312927 -0.875456 12 1 0 -0.682677 2.364802 -0.610987 13 1 0 -1.013519 1.174187 -1.874673 14 6 0 -0.586499 -1.312535 -0.875238 15 1 0 -1.013838 -1.173859 -1.874510 16 1 0 -0.683262 -2.364396 -0.610732 17 16 0 -1.682131 0.000148 0.256511 18 8 0 -3.053791 -0.000440 -0.187412 19 8 0 -1.385128 0.000353 1.671225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417742 0.000000 3 C 2.445972 1.410660 0.000000 4 C 2.804718 2.422437 1.388654 0.000000 5 C 2.422422 2.804746 2.428608 1.409533 0.000000 6 C 1.410652 2.445995 2.816370 2.428603 1.388653 7 H 3.430871 2.166200 1.088359 2.155843 3.418364 8 H 3.893725 3.413279 2.153624 1.089174 2.162579 9 H 3.413266 3.893754 3.407689 2.162581 1.089173 10 H 2.166197 3.430890 3.904631 3.418362 2.155846 11 C 2.422046 1.464257 2.538221 3.774733 4.236675 12 H 3.380867 2.173817 2.735833 4.086747 4.834008 13 H 2.848040 2.186903 3.358835 4.567298 4.916260 14 C 1.464268 2.422040 3.719767 4.236622 3.774708 15 H 2.186891 2.848078 4.230209 4.916267 4.567251 16 H 2.173826 3.380873 4.561102 4.833930 4.086697 17 S 2.662646 2.662752 3.799872 4.644411 4.644403 18 O 3.870678 3.871023 5.082759 6.031866 6.031687 19 O 3.204086 3.204084 3.931103 4.523588 4.523681 6 7 8 9 10 6 C 0.000000 7 H 3.904631 0.000000 8 H 3.407683 2.489805 0.000000 9 H 2.153625 4.308475 2.476318 0.000000 10 H 1.088359 4.992818 4.308473 2.489813 0.000000 11 C 3.719807 2.795435 4.671157 5.321790 4.574177 12 H 4.561151 2.560831 4.805119 5.899199 5.492733 13 H 4.230161 3.602425 5.491482 5.997532 4.969900 14 C 2.538212 4.574137 5.321725 4.671139 2.795436 15 H 3.358754 4.969986 5.997550 5.491412 3.602287 16 H 2.735805 5.492683 5.899098 4.805075 2.560816 17 S 3.799789 4.314579 5.606908 5.606916 4.314448 18 O 5.082282 5.477336 6.996965 6.996712 5.476548 19 O 3.931223 4.426438 5.349729 5.349902 4.426630 11 12 13 14 15 11 C 0.000000 12 H 1.088901 0.000000 13 H 1.095603 1.767462 0.000000 14 C 2.625462 3.688073 2.713854 0.000000 15 H 2.713880 3.772038 2.348046 1.095625 0.000000 16 H 3.688118 4.729197 3.772027 1.088916 1.767426 17 S 2.050843 2.709806 2.523362 2.050463 2.523125 18 O 2.878834 3.375791 2.896430 2.877886 2.895621 19 O 2.974363 3.360439 3.753582 2.974215 3.753514 16 17 18 19 16 H 0.000000 17 S 2.709412 0.000000 18 O 3.374447 1.441708 0.000000 19 O 3.360354 1.445554 2.497793 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1803860 0.7205578 0.6695099 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9129986085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.404897575154E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.84D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-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=8.52D-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=4.03D-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 0.000329207 0.000067258 0.008743214 2 6 0.000323819 -0.000067564 0.008747998 3 6 -0.002330826 0.000040272 -0.004494062 4 6 0.001763304 -0.002808659 -0.001692318 5 6 0.001762776 0.002809262 -0.001687589 6 6 -0.002328812 -0.000039170 -0.004492546 7 1 -0.000019593 -0.000010696 -0.000134474 8 1 -0.000152559 0.000129548 0.000003608 9 1 -0.000153044 -0.000129382 0.000004840 10 1 -0.000019623 0.000010746 -0.000133893 11 6 -0.026889164 -0.020933924 0.029053457 12 1 -0.002305327 -0.001751287 0.003071596 13 1 0.001344231 0.001508236 0.000246864 14 6 -0.026856501 0.020917358 0.029038302 15 1 0.001343492 -0.001509432 0.000247490 16 1 -0.002301257 0.001749463 0.003069451 17 16 0.045255696 -0.000019664 -0.053169887 18 8 0.010649515 0.000032999 0.001618371 19 8 0.000584665 0.000004636 -0.018040424 ------------------------------------------------------------------- Cartesian Forces: Max 0.053169887 RMS 0.012978036 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= -0.0000919980 Current lowest Hessian eigenvalue = 0.0004010282 Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002920 at pt 67 Maximum DWI gradient std dev = 0.001993788 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 = 2.68700 # 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 0.725269 -0.708868 -0.628873 2 6 0 0.725438 0.708931 -0.628908 3 6 0 1.828133 1.408143 -0.102872 4 6 0 2.906289 0.703333 0.422464 5 6 0 2.906163 -0.703826 0.422373 6 6 0 1.827828 -1.408366 -0.102953 7 1 0 1.820304 2.496299 -0.086984 8 1 0 3.753450 1.238484 0.849383 9 1 0 3.753252 -1.239187 0.849170 10 1 0 1.819758 -2.496522 -0.087144 11 6 0 -0.598008 1.303659 -0.862302 12 1 0 -0.695074 2.355497 -0.594197 13 1 0 -1.007160 1.182187 -1.872973 14 6 0 -0.598362 -1.303276 -0.862092 15 1 0 -1.007482 -1.181865 -1.872807 16 1 0 -0.695636 -2.355102 -0.593954 17 16 0 -1.674543 0.000145 0.247524 18 8 0 -3.050121 -0.000428 -0.186977 19 8 0 -1.384813 0.000354 1.664964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417799 0.000000 3 C 2.444325 1.407675 0.000000 4 C 2.802940 2.421059 1.391098 0.000000 5 C 2.421043 2.802970 2.428671 1.407160 0.000000 6 C 1.407668 2.444349 2.816509 2.428665 1.391097 7 H 3.430137 2.164970 1.088300 2.157227 3.417505 8 H 3.891953 3.410956 2.154627 1.089186 2.161666 9 H 3.410943 3.891984 3.408933 2.161668 1.089186 10 H 2.164967 3.430156 3.904705 3.417502 2.157230 11 C 2.419879 1.469586 2.544369 3.780359 4.237878 12 H 3.377707 2.174911 2.739608 4.090606 4.833403 13 H 2.850471 2.184849 3.350105 4.562172 4.913223 14 C 1.469595 2.419875 3.716999 4.237823 3.780329 15 H 2.184839 2.850510 4.228656 4.913232 4.562126 16 H 2.174920 3.377717 4.557695 4.833321 4.090549 17 S 2.651390 2.651494 3.791303 4.637791 4.637782 18 O 3.866617 3.866955 5.078239 6.028725 6.028549 19 O 3.196425 3.196418 3.928121 4.522339 4.522431 6 7 8 9 10 6 C 0.000000 7 H 3.904705 0.000000 8 H 3.408926 2.489164 0.000000 9 H 2.154627 4.308890 2.477671 0.000000 10 H 1.088300 4.992821 4.308888 2.489172 0.000000 11 C 3.717039 2.805662 4.676462 5.322469 4.570321 12 H 4.557743 2.569866 4.808430 5.898531 5.488494 13 H 4.228605 3.593215 5.484323 5.994551 4.971272 14 C 2.544353 4.570285 5.322401 4.676437 2.805651 15 H 3.350025 4.971361 5.994571 5.484253 3.593076 16 H 2.739573 5.488448 5.898427 4.808376 2.569837 17 S 3.791219 4.307742 5.599895 5.599901 4.307608 18 O 5.077769 5.474000 6.992676 6.992425 5.473222 19 O 3.928242 4.424007 5.347886 5.348056 4.424200 11 12 13 14 15 11 C 0.000000 12 H 1.089800 0.000000 13 H 1.097095 1.763327 0.000000 14 C 2.606935 3.669842 2.714134 0.000000 15 H 2.714152 3.774305 2.364053 1.097117 0.000000 16 H 3.669888 4.710599 3.774301 1.089816 1.763292 17 S 2.022324 2.686176 2.517764 2.021960 2.517523 18 O 2.858246 3.355959 2.900836 2.857327 2.900033 19 O 2.950380 3.335603 3.749180 2.950249 3.749113 16 17 18 19 16 H 0.000000 17 S 2.685802 0.000000 18 O 3.354656 1.442569 0.000000 19 O 3.335543 1.446748 2.490570 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1980923 0.7226712 0.6708522 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2657951576 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.462491600236E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.73D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.20D-04 Max=1.17D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.65D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.14D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.61D-07 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=1.73D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.78D-08 Max=3.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.00D-09 Max=7.29D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000712983 -0.000225778 0.009006868 2 6 -0.000719002 0.000225289 0.009011688 3 6 -0.002062557 0.000269487 -0.004203871 4 6 0.001573055 -0.002361939 -0.002012592 5 6 0.001572733 0.002362730 -0.002007839 6 6 -0.002060090 -0.000268545 -0.004202138 7 1 0.000000661 0.000011508 -0.000157493 8 1 -0.000134312 0.000120256 -0.000031869 9 1 -0.000134743 -0.000120051 -0.000030679 10 1 0.000000689 -0.000011480 -0.000156947 11 6 -0.025008015 -0.019564145 0.028297883 12 1 -0.002253791 -0.001668193 0.003096947 13 1 0.001047594 0.001449297 0.000531659 14 6 -0.024973504 0.019543817 0.028280188 15 1 0.001047159 -0.001450515 0.000531876 16 1 -0.002249633 0.001666152 0.003094707 17 16 0.043064455 -0.000015629 -0.051503865 18 8 0.010739937 0.000033210 0.000905971 19 8 0.001262347 0.000004529 -0.018450494 ------------------------------------------------------------------- Cartesian Forces: Max 0.051503865 RMS 0.012462776 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 = 0.001785897 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 = 2.93128 # 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 0.724722 -0.709013 -0.624497 2 6 0 0.724888 0.709076 -0.624530 3 6 0 1.827196 1.408319 -0.104812 4 6 0 2.906996 0.702299 0.421422 5 6 0 2.906869 -0.702791 0.421334 6 6 0 1.826892 -1.408542 -0.104892 7 1 0 1.820359 2.496419 -0.087959 8 1 0 3.752744 1.239133 0.849078 9 1 0 3.752544 -1.239835 0.848872 10 1 0 1.819813 -2.496641 -0.088116 11 6 0 -0.609500 1.294700 -0.848958 12 1 0 -0.707659 2.346304 -0.576515 13 1 0 -1.002114 1.190293 -1.869667 14 6 0 -0.609837 -1.294327 -0.848756 15 1 0 -1.002437 -1.189979 -1.869501 16 1 0 -0.708198 -2.345921 -0.576285 17 16 0 -1.667038 0.000142 0.238463 18 8 0 -3.046273 -0.000416 -0.186795 19 8 0 -1.384231 0.000356 1.658299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418089 0.000000 3 C 2.443075 1.405037 0.000000 4 C 2.801440 2.419846 1.393325 0.000000 5 C 2.419829 2.801471 2.428850 1.405090 0.000000 6 C 1.405030 2.443101 2.816861 2.428843 1.393323 7 H 3.429736 2.163922 1.088252 2.158498 3.416845 8 H 3.890452 3.408869 2.155520 1.089206 2.160911 9 H 3.408856 3.890484 3.410161 2.160914 1.089206 10 H 2.163919 3.429756 3.905003 3.416842 2.158501 11 C 2.417725 1.474420 2.550323 3.785571 4.238923 12 H 3.374757 2.176009 2.743686 4.094431 4.832960 13 H 2.853029 2.182768 3.341743 4.557232 4.910459 14 C 1.474426 2.417724 3.714414 4.238865 3.785534 15 H 2.182760 2.853071 4.227541 4.910469 4.557187 16 H 2.176017 3.374770 4.554649 4.832876 4.094366 17 S 2.639719 2.639821 3.782918 4.631229 4.631219 18 O 3.861877 3.862208 5.073653 6.025375 6.025202 19 O 3.187796 3.187785 3.924816 4.520754 4.520845 6 7 8 9 10 6 C 0.000000 7 H 3.905003 0.000000 8 H 3.410153 2.488558 0.000000 9 H 2.155520 4.309360 2.478967 0.000000 10 H 1.088252 4.993060 4.309357 2.488565 0.000000 11 C 3.714452 2.815575 4.681409 5.322961 4.566696 12 H 4.554695 2.579166 4.811792 5.897926 5.484594 13 H 4.227487 3.584243 5.477466 5.991890 4.972996 14 C 2.550299 4.566663 5.322891 4.681376 2.815552 15 H 3.341664 4.973087 5.991911 5.477397 3.584103 16 H 2.743642 5.484552 5.897819 4.811727 2.579121 17 S 3.782834 4.301149 5.593030 5.593033 4.301013 18 O 5.073191 5.470655 6.988287 6.988039 5.469888 19 O 3.924939 4.421441 5.345832 5.345999 4.421635 11 12 13 14 15 11 C 0.000000 12 H 1.090749 0.000000 13 H 1.098588 1.759349 0.000000 14 C 2.589026 3.652106 2.714678 0.000000 15 H 2.714689 3.776772 2.380272 1.098610 0.000000 16 H 3.652152 4.692225 3.776776 1.090764 1.759314 17 S 1.994179 2.662531 2.510537 1.993833 2.510298 18 O 2.837895 3.335880 2.903177 2.837009 2.902383 19 O 2.926067 3.309927 3.742795 2.925955 3.742731 16 17 18 19 16 H 0.000000 17 S 2.662180 0.000000 18 O 3.334620 1.443307 0.000000 19 O 3.309894 1.447727 2.483295 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2160794 0.7248709 0.6721875 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6299225375 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.517263876673E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-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=2.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=7.75D-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 -0.001616244 -0.000403866 0.009193230 2 6 -0.001622954 0.000403046 0.009198187 3 6 -0.001821849 0.000464720 -0.003860273 4 6 0.001361682 -0.001928599 -0.002328684 5 6 0.001361594 0.001929638 -0.002323872 6 6 -0.001818831 -0.000463958 -0.003858364 7 1 0.000017464 0.000030632 -0.000183201 8 1 -0.000112216 0.000107441 -0.000074871 9 1 -0.000112583 -0.000107196 -0.000073712 10 1 0.000017561 -0.000030615 -0.000182693 11 6 -0.022749537 -0.017659792 0.027045506 12 1 -0.002148761 -0.001545277 0.003082191 13 1 0.000765880 0.001399252 0.000759471 14 6 -0.022713790 0.017636039 0.027025507 15 1 0.000765811 -0.001400555 0.000759282 16 1 -0.002144580 0.001543057 0.003079891 17 16 0.040020353 -0.000011545 -0.048857433 18 8 0.010580624 0.000033173 0.000091145 19 8 0.001970377 0.000004406 -0.018491308 ------------------------------------------------------------------- Cartesian Forces: Max 0.048857433 RMS 0.011726041 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 = 0.001651996 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 3.17555 # 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 0.723707 -0.709239 -0.619731 2 6 0 0.723870 0.709302 -0.619761 3 6 0 1.826307 1.408599 -0.106703 4 6 0 2.907641 0.701406 0.420145 5 6 0 2.907515 -0.701898 0.420059 6 6 0 1.826005 -1.408821 -0.106783 7 1 0 1.820509 2.496653 -0.089167 8 1 0 3.752133 1.239741 0.848465 9 1 0 3.751932 -1.240441 0.848265 10 1 0 1.819965 -2.496876 -0.089321 11 6 0 -0.620577 1.286197 -0.835415 12 1 0 -0.720351 2.337317 -0.557767 13 1 0 -0.998323 1.198734 -1.864874 14 6 0 -0.620895 -1.285837 -0.835224 15 1 0 -0.998645 -1.198428 -1.864709 16 1 0 -0.720864 -2.336947 -0.557551 17 16 0 -1.659655 0.000141 0.229346 18 8 0 -3.042258 -0.000404 -0.186933 19 8 0 -1.383331 0.000357 1.651210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418541 0.000000 3 C 2.442163 1.402716 0.000000 4 C 2.800148 2.418744 1.395340 0.000000 5 C 2.418726 2.800182 2.429133 1.403305 0.000000 6 C 1.402709 2.442190 2.817420 2.429125 1.395337 7 H 3.429610 2.163048 1.088212 2.159668 3.416376 8 H 3.889150 3.406968 2.156308 1.089233 2.160295 9 H 3.406954 3.889184 3.411364 2.160297 1.089233 10 H 2.163044 3.429630 3.905518 3.416373 2.159671 11 C 2.415654 1.478801 2.556021 3.790347 4.239831 12 H 3.372039 2.177165 2.747989 4.098151 4.832637 13 H 2.855893 2.180779 3.333728 4.552494 4.908043 14 C 1.478802 2.415656 3.712078 4.239770 3.790303 15 H 2.180773 2.855938 4.227000 4.908054 4.552449 16 H 2.177174 3.372055 4.551973 4.832549 4.098078 17 S 2.627654 2.627752 3.774734 4.624756 4.624746 18 O 3.856456 3.856778 5.068989 6.021826 6.021656 19 O 3.178098 3.178081 3.921119 4.518786 4.518877 6 7 8 9 10 6 C 0.000000 7 H 3.905518 0.000000 8 H 3.411356 2.488002 0.000000 9 H 2.156307 4.309878 2.480181 0.000000 10 H 1.088211 4.993529 4.309875 2.488010 0.000000 11 C 3.712114 2.825065 4.685958 5.323299 4.563391 12 H 4.552018 2.588618 4.815109 5.897337 5.481064 13 H 4.226944 3.575409 5.470898 5.989625 4.975225 14 C 2.555988 4.563364 5.323225 4.685916 2.825028 15 H 3.333650 4.975320 5.989647 5.470829 3.575267 16 H 2.747936 5.481027 5.897226 4.815033 2.588557 17 S 3.774650 4.294831 5.586356 5.586356 4.294693 18 O 5.068536 5.467299 6.983822 6.983577 5.466545 19 O 3.921244 4.418710 5.343544 5.343708 4.418905 11 12 13 14 15 11 C 0.000000 12 H 1.091740 0.000000 13 H 1.100058 1.755611 0.000000 14 C 2.572033 3.635122 2.715827 0.000000 15 H 2.715831 3.779819 2.397161 1.100079 0.000000 16 H 3.635167 4.674264 3.779830 1.091756 1.755578 17 S 1.966555 2.638983 2.501948 1.966232 2.501713 18 O 2.817873 3.315676 2.903634 2.817023 2.902852 19 O 2.901461 3.283367 3.734593 2.901372 3.734536 16 17 18 19 16 H 0.000000 17 S 2.638658 0.000000 18 O 3.314463 1.443911 0.000000 19 O 3.283364 1.448465 2.476047 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2342871 0.7271618 0.6735087 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0040707518 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.568342375134E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-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=9.55D-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 -0.002359812 -0.000494937 0.009295438 2 6 -0.002367230 0.000493636 0.009300612 3 6 -0.001615071 0.000619187 -0.003474987 4 6 0.001142419 -0.001526728 -0.002632536 5 6 0.001142602 0.001528070 -0.002627642 6 6 -0.001611385 -0.000618626 -0.003472950 7 1 0.000030587 0.000046090 -0.000210243 8 1 -0.000086545 0.000091898 -0.000125032 9 1 -0.000086839 -0.000091607 -0.000123894 10 1 0.000030766 -0.000046080 -0.000209774 11 6 -0.020179088 -0.015274377 0.025331370 12 1 -0.001992322 -0.001386497 0.003028009 13 1 0.000515640 0.001365196 0.000925096 14 6 -0.020142855 0.015247779 0.025309501 15 1 0.000515962 -0.001366622 0.000924529 16 1 -0.001988188 0.001384148 0.003025696 17 16 0.036197655 -0.000007683 -0.045309297 18 8 0.010167504 0.000032897 -0.000809845 19 8 0.002686201 0.000004257 -0.018144052 ------------------------------------------------------------------- Cartesian Forces: Max 0.045309297 RMS 0.010790382 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 = 0.001592461 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 3.41981 # 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 0.722220 -0.709521 -0.614479 2 6 0 0.722378 0.709583 -0.614505 3 6 0 1.825442 1.408980 -0.108548 4 6 0 2.908226 0.700644 0.418579 5 6 0 2.908100 -0.701135 0.418496 6 6 0 1.825142 -1.409203 -0.108626 7 1 0 1.820750 2.497001 -0.090671 8 1 0 3.751649 1.240295 0.847432 9 1 0 3.751445 -1.240993 0.847240 10 1 0 1.820207 -2.497224 -0.090822 11 6 0 -0.631188 1.278345 -0.821668 12 1 0 -0.733036 2.328654 -0.537725 13 1 0 -0.995693 1.207824 -1.858692 14 6 0 -0.631486 -1.278000 -0.821490 15 1 0 -0.996012 -1.207528 -1.858531 16 1 0 -0.733521 -2.328300 -0.537524 17 16 0 -1.652451 0.000139 0.220196 18 8 0 -3.038089 -0.000390 -0.187481 19 8 0 -1.382044 0.000359 1.643675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419104 0.000000 3 C 2.441539 1.400678 0.000000 4 C 2.798999 2.417700 1.397148 0.000000 5 C 2.417681 2.799035 2.429508 1.401779 0.000000 6 C 1.400671 2.441568 2.818183 2.429499 1.397145 7 H 3.429713 2.162334 1.088178 2.160749 3.416088 8 H 3.887982 3.405201 2.156994 1.089266 2.159795 9 H 3.405186 3.888019 3.412533 2.159798 1.089266 10 H 2.162330 3.429735 3.906248 3.416084 2.160752 11 C 2.413763 1.482750 2.561374 3.794654 4.240625 12 H 3.369594 2.178420 2.752417 4.101672 4.832375 13 H 2.859284 2.178993 3.325999 4.547941 4.906048 14 C 1.482747 2.413768 3.710073 4.240561 3.794602 15 H 2.178990 2.859332 4.227193 4.906059 4.547898 16 H 2.178428 3.369615 4.549679 4.832283 4.101591 17 S 2.615217 2.615311 3.766782 4.618424 4.618413 18 O 3.850339 3.850652 5.064236 6.018090 6.017924 19 O 3.167193 3.167170 3.916945 4.516378 4.516469 6 7 8 9 10 6 C 0.000000 7 H 3.906248 0.000000 8 H 3.412523 2.487512 0.000000 9 H 2.156993 4.310437 2.481289 0.000000 10 H 1.088178 4.994225 4.310433 2.487520 0.000000 11 C 3.710107 2.833987 4.690053 5.323513 4.560525 12 H 4.549722 2.598080 4.818255 5.896701 5.477943 13 H 4.227135 3.566542 5.464559 5.987829 4.978156 14 C 2.561330 4.560504 5.323437 4.690001 2.833933 15 H 3.325921 4.978254 5.987850 5.464491 3.566398 16 H 2.752354 5.477912 5.896586 4.818167 2.598001 17 S 3.766699 4.288833 5.579938 5.579936 4.288696 18 O 5.063792 5.463941 6.979318 6.979077 5.463201 19 O 3.917073 4.415775 5.340996 5.341158 4.415972 11 12 13 14 15 11 C 0.000000 12 H 1.092769 0.000000 13 H 1.101479 1.752199 0.000000 14 C 2.556345 3.619225 2.718043 0.000000 15 H 2.718041 3.783949 2.415353 1.101499 0.000000 16 H 3.619268 4.656954 3.783965 1.092785 1.752167 17 S 1.939657 2.615674 2.492310 1.939361 2.492084 18 O 2.798308 3.295510 2.902431 2.797498 2.901667 19 O 2.876621 3.255867 3.724756 2.876557 3.724710 16 17 18 19 16 H 0.000000 17 S 2.615378 0.000000 18 O 3.294348 1.444366 0.000000 19 O 3.255897 1.448935 2.468930 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2526241 0.7295493 0.6748048 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3862928569 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.614965568525E-01 A.U. after 14 cycles NFock= 13 Conv=0.55D-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=4.83D-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 -0.002931157 -0.000524645 0.009300483 2 6 -0.002939225 0.000522721 0.009305926 3 6 -0.001442807 0.000728861 -0.003055933 4 6 0.000929182 -0.001168279 -0.002915603 5 6 0.000929703 0.001169971 -0.002910608 6 6 -0.001438343 -0.000728507 -0.003053819 7 1 0.000040128 0.000057462 -0.000236810 8 1 -0.000057292 0.000074456 -0.000181825 9 1 -0.000057512 -0.000074103 -0.000180704 10 1 0.000040404 -0.000057466 -0.000236384 11 6 -0.017360320 -0.012479048 0.023196609 12 1 -0.001787093 -0.001196881 0.002933902 13 1 0.000309514 0.001350727 0.001027434 14 6 -0.017324543 0.012450473 0.023173544 15 1 0.000310214 -0.001352285 0.001026547 16 1 -0.001783084 0.001194466 0.002931635 17 16 0.031681249 -0.000004380 -0.040955404 18 8 0.009498138 0.000032383 -0.001777405 19 8 0.003382843 0.000004073 -0.017391584 ------------------------------------------------------------------- Cartesian Forces: Max 0.040955404 RMS 0.009683114 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 = 0.001616228 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 = 3.66406 # 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 0.720242 -0.709844 -0.608618 2 6 0 0.720396 0.709904 -0.608641 3 6 0 1.824571 1.409464 -0.110341 4 6 0 2.908753 0.700000 0.416651 5 6 0 2.908627 -0.700490 0.416571 6 6 0 1.824274 -1.409686 -0.110418 7 1 0 1.821080 2.497462 -0.092551 8 1 0 3.751340 1.240781 0.845820 9 1 0 3.751135 -1.241477 0.845637 10 1 0 1.820540 -2.497684 -0.092699 11 6 0 -0.641249 1.271407 -0.807714 12 1 0 -0.745546 2.320477 -0.516099 13 1 0 -0.994088 1.217997 -1.851196 14 6 0 -0.641524 -1.271081 -0.807551 15 1 0 -0.994400 -1.217714 -1.851042 16 1 0 -0.746003 -2.320142 -0.515915 17 16 0 -1.645513 0.000139 0.211048 18 8 0 -3.033790 -0.000375 -0.188567 19 8 0 -1.380279 0.000361 1.635677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419748 0.000000 3 C 2.441165 1.398889 0.000000 4 C 2.797930 2.416656 1.398752 0.000000 5 C 2.416636 2.797969 2.429963 1.400491 0.000000 6 C 1.398881 2.441196 2.819149 2.429953 1.398748 7 H 3.430012 2.161763 1.088149 2.161755 3.415972 8 H 3.886886 3.403515 2.157576 1.089304 2.159388 9 H 3.403498 3.886926 3.413653 2.159391 1.089304 10 H 2.161758 3.430034 3.907190 3.415967 2.161758 11 C 2.412188 1.486267 2.566253 3.798432 4.241329 12 H 3.367483 2.179792 2.756826 4.104859 4.832091 13 H 2.863477 2.177511 3.318444 4.543524 4.904544 14 C 1.486260 2.412196 3.708510 4.241261 3.798371 15 H 2.177510 2.863528 4.228321 4.904555 4.543480 16 H 2.179800 3.367507 4.547779 4.831995 4.104768 17 S 2.602447 2.602534 3.759119 4.612311 4.612301 18 O 3.843507 3.843809 5.059390 6.014202 6.014039 19 O 3.154907 3.154877 3.912188 4.513459 4.513549 6 7 8 9 10 6 C 0.000000 7 H 3.907190 0.000000 8 H 3.413642 2.487104 0.000000 9 H 2.157574 4.311029 2.482258 0.000000 10 H 1.088149 4.995146 4.311025 2.487113 0.000000 11 C 3.708542 2.842135 4.693607 5.323644 4.558256 12 H 4.547820 2.607353 4.821053 5.895929 5.475285 13 H 4.228261 3.557391 5.458342 5.986573 4.982041 14 C 2.566197 4.558241 5.323565 4.693545 2.842064 15 H 3.318366 4.982143 5.986594 5.458273 3.557243 16 H 2.756752 5.475259 5.895811 4.820953 2.607254 17 S 3.759039 4.283231 5.573882 5.573879 4.283095 18 O 5.058958 5.460601 6.974841 6.974605 5.459877 19 O 3.912319 4.412594 5.338167 5.338327 4.412794 11 12 13 14 15 11 C 0.000000 12 H 1.093831 0.000000 13 H 1.102815 1.749205 0.000000 14 C 2.542487 3.604865 2.721948 0.000000 15 H 2.721942 3.789828 2.435711 1.102834 0.000000 16 H 3.604905 4.640619 3.789848 1.093845 1.749175 17 S 1.913778 2.592808 2.482012 1.913514 2.481800 18 O 2.779392 3.275620 2.899853 2.778627 2.899112 19 O 2.851646 3.227377 3.713497 2.851611 3.713465 16 17 18 19 16 H 0.000000 17 S 2.592546 0.000000 18 O 3.274515 1.444646 0.000000 19 O 3.227443 1.449109 2.462106 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2709451 0.7320380 0.6760582 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7734263654 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.656518823977E-01 A.U. after 14 cycles NFock= 13 Conv=0.55D-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 -0.003321347 -0.000514020 0.009189552 2 6 -0.003329923 0.000511353 0.009195259 3 6 -0.001300658 0.000791296 -0.002608785 4 6 0.000737456 -0.000860550 -0.003168245 5 6 0.000738386 0.000862643 -0.003163142 6 6 -0.001295323 -0.000791151 -0.002606671 7 1 0.000046357 0.000064401 -0.000260458 8 1 -0.000024216 0.000056013 -0.000244374 9 1 -0.000024360 -0.000055584 -0.000243264 10 1 0.000046747 -0.000064425 -0.000260073 11 6 -0.014369932 -0.009378444 0.020700311 12 1 -0.001537026 -0.000983695 0.002798304 13 1 0.000156548 0.001355325 0.001068761 14 6 -0.014335775 0.009349081 0.020677009 15 1 0.000157573 -0.001356990 0.001067640 16 1 -0.001533237 0.000981300 0.002796154 17 16 0.026588870 -0.000001990 -0.035929496 18 8 0.008574663 0.000031619 -0.002785522 19 8 0.004025196 0.000003819 -0.016222963 ------------------------------------------------------------------- Cartesian Forces: Max 0.035929496 RMS 0.008442834 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 = 0.001738912 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 = 3.90827 # 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 0.717745 -0.710199 -0.601999 2 6 0 0.717892 0.710256 -0.602018 3 6 0 1.823665 1.410049 -0.112071 4 6 0 2.909233 0.699464 0.414260 5 6 0 2.909109 -0.699952 0.414184 6 6 0 1.823373 -1.410271 -0.112147 7 1 0 1.821502 2.498035 -0.094897 8 1 0 3.751290 1.241180 0.843399 9 1 0 3.751084 -1.241872 0.843225 10 1 0 1.820965 -2.498258 -0.095042 11 6 0 -0.650620 1.265741 -0.793571 12 1 0 -0.757609 2.313015 -0.492551 13 1 0 -0.993309 1.229826 -1.842448 14 6 0 -0.650872 -1.265436 -0.793425 15 1 0 -0.993610 -1.229557 -1.842304 16 1 0 -0.758034 -2.312701 -0.492385 17 16 0 -1.638978 0.000138 0.201960 18 8 0 -3.029411 -0.000358 -0.190375 19 8 0 -1.377919 0.000363 1.627219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420455 0.000000 3 C 2.441012 1.397316 0.000000 4 C 2.796883 2.415557 1.400148 0.000000 5 C 2.415535 2.796925 2.430481 1.399416 0.000000 6 C 1.397308 2.441045 2.820320 2.430469 1.400143 7 H 3.430480 2.161314 1.088124 2.162697 3.416018 8 H 3.885801 3.401854 2.158049 1.089346 2.159048 9 H 3.401837 3.885844 3.414706 2.159052 1.089346 10 H 2.161309 3.430504 3.908345 3.416012 2.162700 11 C 2.411112 1.489322 2.570477 3.801589 4.241968 12 H 3.365779 2.181266 2.760995 4.107504 4.831663 13 H 2.868817 2.176425 3.310895 4.539146 4.903600 14 C 1.489310 2.411122 3.707532 4.241896 3.801520 15 H 2.176425 2.868872 4.230635 4.903611 4.539101 16 H 2.181273 3.365805 4.546281 4.831562 4.107403 17 S 2.589415 2.589495 3.751848 4.606556 4.606545 18 O 3.835947 3.836236 5.054476 6.010228 6.010071 19 O 3.141038 3.140998 3.906723 4.509954 4.510045 6 7 8 9 10 6 C 0.000000 7 H 3.908345 0.000000 8 H 3.414693 2.486798 0.000000 9 H 2.158046 4.311643 2.483052 0.000000 10 H 1.088124 4.996293 4.311638 2.486807 0.000000 11 C 3.707563 2.849225 4.696497 5.323741 4.556793 12 H 4.546321 2.616138 4.823252 5.894899 5.473153 13 H 4.230573 3.547597 5.452074 5.985933 4.987201 14 C 2.570409 4.556785 5.323659 4.696423 2.849134 15 H 3.310815 4.987307 5.985952 5.452004 3.547445 16 H 2.760909 5.473133 5.894777 4.823139 2.616018 17 S 3.751772 4.278146 5.568359 5.568355 4.278013 18 O 5.054057 5.457329 6.970510 6.970280 5.456624 19 O 3.906860 4.409121 5.335053 5.335210 4.409325 11 12 13 14 15 11 C 0.000000 12 H 1.094917 0.000000 13 H 1.104023 1.746733 0.000000 14 C 2.531177 3.592664 2.728378 0.000000 15 H 2.728369 3.798335 2.459383 1.104040 0.000000 16 H 3.592700 4.625716 3.798357 1.094930 1.746705 17 S 1.889361 2.570711 2.471563 1.889133 2.471369 18 O 2.761431 3.256392 2.896275 2.760715 2.895563 19 O 2.826724 3.197900 3.701093 2.826723 3.701079 16 17 18 19 16 H 0.000000 17 S 2.570487 0.000000 18 O 3.255349 1.444726 0.000000 19 O 3.198006 1.448970 2.455824 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2890095 0.7346258 0.6772395 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1600313658 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.692604295826E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-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 -0.003522589 -0.000478655 0.008938897 2 6 -0.003531443 0.000475165 0.008944772 3 6 -0.001179690 0.000804991 -0.002139219 4 6 0.000585780 -0.000607290 -0.003378964 5 6 0.000587164 0.000609849 -0.003373789 6 6 -0.001173452 -0.000805078 -0.002137194 7 1 0.000049562 0.000066613 -0.000277840 8 1 0.000012913 0.000037584 -0.000311043 9 1 0.000012854 -0.000037073 -0.000309940 10 1 0.000050084 -0.000066650 -0.000277499 11 6 -0.011315567 -0.006134440 0.017936581 12 1 -0.001249501 -0.000757942 0.002619218 13 1 0.000061741 0.001373243 0.001054820 14 6 -0.011284359 0.006105776 0.017914288 15 1 0.000062993 -0.001374955 0.001053585 16 1 -0.001246035 0.000755665 0.002617249 17 16 0.021103223 -0.000000821 -0.030431958 18 8 0.007411834 0.000030573 -0.003796315 19 8 0.004564486 0.000003442 -0.014645650 ------------------------------------------------------------------- Cartesian Forces: Max 0.030431958 RMS 0.007128010 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 = 0.001979905 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 = 4.15241 # 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 0.714699 -0.710580 -0.594464 2 6 0 0.714839 0.710634 -0.594477 3 6 0 1.822697 1.410733 -0.113703 4 6 0 2.909698 0.699024 0.411275 5 6 0 2.909574 -0.699510 0.411204 6 6 0 1.822410 -1.410955 -0.113776 7 1 0 1.822020 2.498716 -0.097796 8 1 0 3.751634 1.241469 0.839841 9 1 0 3.751428 -1.242154 0.839679 10 1 0 1.821490 -2.498939 -0.097938 11 6 0 -0.659084 1.261817 -0.779305 12 1 0 -0.768778 2.306583 -0.466769 13 1 0 -0.993059 1.244015 -1.832520 14 6 0 -0.659310 -1.261536 -0.779178 15 1 0 -0.993348 -1.243763 -1.832389 16 1 0 -0.769169 -2.306291 -0.466622 17 16 0 -1.633058 0.000138 0.193039 18 8 0 -3.025058 -0.000338 -0.193153 19 8 0 -1.374833 0.000365 1.618364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421214 0.000000 3 C 2.441056 1.395934 0.000000 4 C 2.795802 2.414349 1.401322 0.000000 5 C 2.414325 2.795848 2.431040 1.398534 0.000000 6 C 1.395925 2.441092 2.821688 2.431026 1.401316 7 H 3.431095 2.160967 1.088099 2.163582 3.416212 8 H 3.884675 3.400174 2.158402 1.089391 2.158748 9 H 3.400156 3.884722 3.415663 2.158753 1.089390 10 H 2.160960 3.431120 3.909703 3.416205 2.163584 11 C 2.410767 1.491853 2.573798 3.804000 4.242574 12 H 3.364563 2.182769 2.764587 4.109305 4.830912 13 H 2.875703 2.175813 3.303121 4.534661 4.903278 14 C 1.491836 2.410779 3.707322 4.242498 3.803922 15 H 2.175815 2.875760 4.234423 4.903286 4.534614 16 H 2.182774 3.364590 4.545172 4.830806 4.109194 17 S 2.576285 2.576355 3.745145 4.601380 4.601371 18 O 3.827699 3.827972 5.049570 6.006311 6.006160 19 O 3.125411 3.125360 3.900434 4.505817 4.505908 6 7 8 9 10 6 C 0.000000 7 H 3.909703 0.000000 8 H 3.415647 2.486613 0.000000 9 H 2.158398 4.312259 2.483623 0.000000 10 H 1.088099 4.997654 4.312254 2.486623 0.000000 11 C 3.707351 2.854864 4.698562 5.323870 4.556401 12 H 4.545211 2.623984 4.824503 5.893437 5.471614 13 H 4.234361 3.536696 5.445516 5.985971 4.994013 14 C 2.573717 4.556399 5.323785 4.698477 2.854754 15 H 3.303040 4.994122 5.985988 5.445443 3.536537 16 H 2.764490 5.471598 5.893310 4.824377 2.623843 17 S 3.745074 4.273762 5.563647 5.563644 4.273635 18 O 5.049167 5.454222 6.966543 6.966320 5.453540 19 O 3.900576 4.405318 5.331707 5.331862 4.405529 11 12 13 14 15 11 C 0.000000 12 H 1.096015 0.000000 13 H 1.105042 1.744887 0.000000 14 C 2.523353 3.583442 2.738376 0.000000 15 H 2.738366 3.810553 2.487778 1.105057 0.000000 16 H 3.583474 4.612874 3.810575 1.096026 1.744861 17 S 1.867060 2.549905 2.461649 1.866872 2.461479 18 O 2.744895 3.238449 2.892224 2.744232 2.891548 19 O 2.802209 3.167605 3.687956 2.802244 3.687965 16 17 18 19 16 H 0.000000 17 S 2.549720 0.000000 18 O 3.237474 1.444579 0.000000 19 O 3.167753 1.448528 2.450477 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3064235 0.7372918 0.6783009 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5367139121 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.723144639244E-01 A.U. after 14 cycles NFock= 13 Conv=0.51D-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=5.79D-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 -0.003529057 -0.000428490 0.008523887 2 6 -0.003537823 0.000424182 0.008529706 3 6 -0.001066403 0.000769729 -0.001656420 4 6 0.000496316 -0.000409153 -0.003534317 5 6 0.000498182 0.000412222 -0.003529149 6 6 -0.001059312 -0.000770028 -0.001654582 7 1 0.000049904 0.000063890 -0.000284458 8 1 0.000053899 0.000020409 -0.000378732 9 1 0.000053925 -0.000019805 -0.000377646 10 1 0.000050574 -0.000063943 -0.000284165 11 6 -0.008355507 -0.002992725 0.015055981 12 1 -0.000938997 -0.000536436 0.002396206 13 1 0.000024326 0.001391806 0.000995726 14 6 -0.008328658 0.002966407 0.015036120 15 1 0.000025669 -0.001393460 0.000994506 16 1 -0.000935962 0.000534375 0.002394489 17 16 0.015513879 -0.000001068 -0.024764761 18 8 0.006052919 0.000029211 -0.004752253 19 8 0.004932126 0.000002876 -0.012710137 ------------------------------------------------------------------- Cartesian Forces: Max 0.024764761 RMS 0.005825473 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 = 0.000001354 at pt 33 Maximum DWI gradient std dev = 0.002351654 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 = 4.39644 # 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 0.711117 -0.710980 -0.585907 2 6 0 0.711248 0.711030 -0.585915 3 6 0 1.821652 1.411498 -0.115167 4 6 0 2.910209 0.698671 0.407551 5 6 0 2.910088 -0.699153 0.407485 6 6 0 1.821373 -1.411720 -0.115238 7 1 0 1.822635 2.499483 -0.101275 8 1 0 3.752579 1.241621 0.834735 9 1 0 3.752374 -1.242298 0.834586 10 1 0 1.822113 -2.499707 -0.101413 11 6 0 -0.666341 1.260151 -0.765075 12 1 0 -0.778391 2.301558 -0.438662 13 1 0 -0.992920 1.261254 -1.821551 14 6 0 -0.666543 -1.259896 -0.764966 15 1 0 -0.993192 -1.261022 -1.821433 16 1 0 -0.778748 -2.301290 -0.438534 17 16 0 -1.628061 0.000137 0.184467 18 8 0 -3.020921 -0.000316 -0.197201 19 8 0 -1.370922 0.000367 1.609302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422010 0.000000 3 C 2.441270 1.394725 0.000000 4 C 2.794652 2.412998 1.402252 0.000000 5 C 2.412973 2.794702 2.431605 1.397824 0.000000 6 C 1.394716 2.441308 2.823218 2.431588 1.402245 7 H 3.431823 2.160699 1.088074 2.164404 3.416528 8 H 3.883473 3.398451 2.158622 1.089435 2.158457 9 H 3.398432 3.883524 3.416482 2.158463 1.089434 10 H 2.160691 3.431850 3.911228 3.416521 2.164407 11 C 2.411400 1.493782 2.575927 3.805525 4.243185 12 H 3.363882 2.184145 2.767144 4.109878 4.829608 13 H 2.884488 2.175714 3.294866 4.529880 4.903598 14 C 1.493759 2.411413 3.708058 4.243104 3.805438 15 H 2.175717 2.884547 4.239936 4.903601 4.529831 16 H 2.184148 3.363909 4.544386 4.829496 4.109757 17 S 2.563380 2.563439 3.739283 4.597130 4.597123 18 O 3.818932 3.819188 5.044845 6.002717 6.002573 19 O 3.108028 3.107965 3.893278 4.501101 4.501193 6 7 8 9 10 6 C 0.000000 7 H 3.911228 0.000000 8 H 3.416464 2.486567 0.000000 9 H 2.158618 4.312848 2.483919 0.000000 10 H 1.088074 4.999190 4.312842 2.486579 0.000000 11 C 3.708087 2.858597 4.699637 5.324116 4.557344 12 H 4.544427 2.630274 4.824386 5.891342 5.470695 13 H 4.239875 3.524189 5.438382 5.986706 5.002810 14 C 2.575835 4.557347 5.324027 4.699543 2.858469 15 H 3.294782 5.002921 5.986718 5.438307 3.524025 16 H 2.767036 5.470682 5.891210 4.824247 2.630114 17 S 3.739219 4.270325 5.560163 5.560160 4.270204 18 O 5.044462 5.451443 6.963304 6.963090 5.450790 19 O 3.893428 4.401188 5.328313 5.328467 4.401407 11 12 13 14 15 11 C 0.000000 12 H 1.097101 0.000000 13 H 1.105801 1.743743 0.000000 14 C 2.520047 3.578119 2.753015 0.000000 15 H 2.753005 3.827555 2.522277 1.105814 0.000000 16 H 3.578146 4.602849 3.827575 1.097111 1.743719 17 S 1.847747 2.531159 2.453147 1.847599 2.453002 18 O 2.730440 3.222711 2.888401 2.729834 2.887767 19 O 2.778697 3.136993 3.674707 2.778770 3.674742 16 17 18 19 16 H 0.000000 17 S 2.531014 0.000000 18 O 3.221811 1.444206 0.000000 19 O 3.137185 1.447851 2.446620 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3226060 0.7399744 0.6791699 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8885798424 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.748486299160E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-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 -0.003343851 -0.000368848 0.007931121 2 6 -0.003352070 0.000363829 0.007936521 3 6 -0.000943823 0.000688647 -0.001178081 4 6 0.000492263 -0.000263557 -0.003620952 5 6 0.000494566 0.000267169 -0.003615957 6 6 -0.000936088 -0.000689127 -0.001176529 7 1 0.000047371 0.000056395 -0.000275043 8 1 0.000097298 0.000005934 -0.000442079 9 1 0.000097412 -0.000005244 -0.000441032 10 1 0.000048189 -0.000056454 -0.000274801 11 6 -0.005704206 -0.000285454 0.012277327 12 1 -0.000631530 -0.000342147 0.002134691 13 1 0.000034641 0.001390807 0.000906840 14 6 -0.005682836 0.000262931 0.012261213 15 1 0.000035912 -0.001392282 0.000905770 16 1 -0.000629024 0.000340384 0.002133275 17 16 0.010242886 -0.000002530 -0.019345208 18 8 0.004592988 0.000027508 -0.005570577 19 8 0.005039902 0.000002037 -0.010546497 ------------------------------------------------------------------- Cartesian Forces: Max 0.019345208 RMS 0.004647331 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 = 0.002844387 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24387 NET REACTION COORDINATE UP TO THIS POINT = 4.64031 # 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 0.707112 -0.711384 -0.576390 2 6 0 0.707233 0.711426 -0.576391 3 6 0 1.820559 1.412301 -0.116355 4 6 0 2.910889 0.698394 0.402976 5 6 0 2.910771 -0.698872 0.402916 6 6 0 1.820290 -1.412525 -0.116425 7 1 0 1.823324 2.500288 -0.105196 8 1 0 3.754384 1.241625 0.827683 9 1 0 3.754181 -1.242291 0.827549 10 1 0 1.822816 -2.500513 -0.105331 11 6 0 -0.672103 1.261071 -0.751135 12 1 0 -0.785710 2.298228 -0.408635 13 1 0 -0.992388 1.281839 -1.809794 14 6 0 -0.672281 -1.260841 -0.751043 15 1 0 -0.992643 -1.281628 -1.809690 16 1 0 -0.786034 -2.297984 -0.408526 17 16 0 -1.624326 0.000136 0.176495 18 8 0 -3.017275 -0.000291 -0.202775 19 8 0 -1.366242 0.000368 1.600383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422810 0.000000 3 C 2.441605 1.393684 0.000000 4 C 2.793432 2.411520 1.402921 0.000000 5 C 2.411495 2.793486 2.432130 1.397266 0.000000 6 C 1.393675 2.441646 2.824826 2.432111 1.402913 7 H 3.432607 2.160489 1.088048 2.165147 3.416921 8 H 3.882206 3.396713 2.158707 1.089476 2.158156 9 H 3.396694 3.882261 3.417120 2.158162 1.089476 10 H 2.160480 3.432634 3.912831 3.416912 2.165150 11 C 2.413161 1.495063 2.576661 3.806102 4.243842 12 H 3.363692 2.185168 2.768201 4.108896 4.827546 13 H 2.895260 2.176090 3.285945 4.524636 4.904484 14 C 1.495037 2.413173 3.709821 4.243757 3.806008 15 H 2.176092 2.895318 4.247204 4.904482 4.524585 16 H 2.185170 3.363715 4.543777 4.827428 4.108768 17 S 2.551215 2.551262 3.734596 4.594239 4.594234 18 O 3.810026 3.810261 5.040588 5.999852 5.999717 19 O 3.089293 3.089215 3.885415 4.496096 4.496188 6 7 8 9 10 6 C 0.000000 7 H 3.912830 0.000000 8 H 3.417099 2.486662 0.000000 9 H 2.158703 4.313366 2.483916 0.000000 10 H 1.088048 5.000802 4.313359 2.486676 0.000000 11 C 3.709851 2.860079 4.699663 5.324571 4.559736 12 H 4.543821 2.634381 4.822587 5.888467 5.470312 13 H 4.247147 3.509773 5.430447 5.988049 5.013657 14 C 2.576560 4.559743 5.324479 4.699560 2.859937 15 H 3.285860 5.013767 5.988055 5.430369 3.509605 16 H 2.768084 5.470300 5.888331 4.822440 2.634207 17 S 3.734540 4.268068 5.558404 5.558402 4.267957 18 O 5.040228 5.449203 6.961290 6.961088 5.448585 19 O 3.885574 4.396809 5.325279 5.325431 4.397040 11 12 13 14 15 11 C 0.000000 12 H 1.098138 0.000000 13 H 1.106243 1.743275 0.000000 14 C 2.521912 3.577301 2.772841 0.000000 15 H 2.772833 3.849823 2.563467 1.106254 0.000000 16 H 3.577322 4.596212 3.849840 1.098145 1.743252 17 S 1.832261 2.515329 2.446927 1.832151 2.446809 18 O 2.718743 3.210210 2.885573 2.718194 2.884984 19 O 2.756962 3.106981 3.662137 2.757071 3.662198 16 17 18 19 16 H 0.000000 17 S 2.515221 0.000000 18 O 3.209386 1.443660 0.000000 19 O 3.107215 1.447089 2.444850 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3369134 0.7425533 0.6797578 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1969933203 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.769392016543E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-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 -0.002993436 -0.000303329 0.007179972 2 6 -0.003000629 0.000297824 0.007184524 3 6 -0.000795996 0.000572036 -0.000732962 4 6 0.000587636 -0.000164070 -0.003632230 5 6 0.000590254 0.000168203 -0.003627630 6 6 -0.000788000 -0.000572595 -0.000731733 7 1 0.000042042 0.000045263 -0.000245698 8 1 0.000139667 -0.000004511 -0.000493691 9 1 0.000139858 0.000005271 -0.000492723 10 1 0.000042985 -0.000045324 -0.000245513 11 6 -0.003582280 0.001653788 0.009847866 12 1 -0.000363676 -0.000197819 0.001850908 13 1 0.000072198 0.001347582 0.000807023 14 6 -0.003566797 -0.001671787 0.009836228 15 1 0.000073256 -0.001348782 0.000806191 16 1 -0.000361749 0.000196380 0.001849824 17 16 0.005773997 -0.000004511 -0.014626087 18 8 0.003187672 0.000025488 -0.006155938 19 8 0.004802997 0.000000893 -0.008378331 ------------------------------------------------------------------- Cartesian Forces: Max 0.014626087 RMS 0.003693495 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 = 0.003451723 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 = 4.88409 # 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 0.702922 -0.711764 -0.566187 2 6 0 0.703033 0.711799 -0.566183 3 6 0 1.819497 1.413078 -0.117155 4 6 0 2.911923 0.698182 0.397522 5 6 0 2.911810 -0.698653 0.397469 6 6 0 1.819240 -1.413302 -0.117224 7 1 0 1.824039 2.501059 -0.109191 8 1 0 3.757293 1.241498 0.818467 9 1 0 3.757094 -1.242150 0.818349 10 1 0 1.823549 -2.501285 -0.109323 11 6 0 -0.676284 1.264389 -0.737704 12 1 0 -0.790336 2.296528 -0.377607 13 1 0 -0.991065 1.305276 -1.797562 14 6 0 -0.676442 -1.264183 -0.737627 15 1 0 -0.991303 -1.305083 -1.797470 16 1 0 -0.790631 -2.296308 -0.377515 17 16 0 -1.622067 0.000133 0.169332 18 8 0 -3.014378 -0.000263 -0.209959 19 8 0 -1.361116 0.000369 1.592020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423563 0.000000 3 C 2.441992 1.392807 0.000000 4 C 2.792198 2.410002 1.403340 0.000000 5 C 2.409977 2.792256 2.432569 1.396835 0.000000 6 C 1.392799 2.442035 2.826380 2.432547 1.403332 7 H 3.433363 2.160312 1.088020 2.165783 3.417324 8 H 3.880939 3.395047 2.158676 1.089513 2.157839 9 H 3.395029 3.880997 3.417556 2.157846 1.089512 10 H 2.160304 3.433392 3.914372 3.417315 2.165787 11 C 2.415949 1.495757 2.576065 3.805858 4.244592 12 H 3.363808 2.185653 2.767589 4.106368 4.824700 13 H 2.907633 2.176804 3.276377 4.518880 4.905744 14 C 1.495729 2.415957 3.712469 4.244503 3.805761 15 H 2.176805 2.907688 4.255873 4.905735 4.518827 16 H 2.185652 3.363827 4.543137 4.824578 4.106235 17 S 2.540346 2.540381 3.731334 4.593083 4.593080 18 O 3.801506 3.801719 5.037112 5.998159 5.998034 19 O 3.070056 3.069964 3.877283 4.491395 4.491489 6 7 8 9 10 6 C 0.000000 7 H 3.914372 0.000000 8 H 3.417533 2.486869 0.000000 9 H 2.158673 4.313774 2.483649 0.000000 10 H 1.088020 5.002344 4.313767 2.486885 0.000000 11 C 3.712501 2.859369 4.698808 5.325306 4.563368 12 H 4.543185 2.636065 4.819192 5.884869 5.470226 13 H 4.255821 3.493609 5.421677 5.989774 5.026142 14 C 2.575959 4.563375 5.325212 4.698702 2.859220 15 H 3.276292 5.026246 5.989772 5.421600 3.493441 16 H 2.767467 5.470212 5.884731 4.819040 2.635882 17 S 3.731287 4.267066 5.558766 5.558765 4.266966 18 O 5.036779 5.447664 6.960974 6.960786 5.447088 19 O 3.877453 4.392355 5.323241 5.323391 4.392599 11 12 13 14 15 11 C 0.000000 12 H 1.099085 0.000000 13 H 1.106372 1.743314 0.000000 14 C 2.528573 3.580678 2.797243 0.000000 15 H 2.797236 3.876596 2.610359 1.106380 0.000000 16 H 3.580695 4.592836 3.876611 1.099091 1.743292 17 S 1.820869 2.502868 2.443406 1.820790 2.443309 18 O 2.710082 3.201518 2.884218 2.709589 2.883674 19 O 2.737582 3.078566 3.650888 2.737723 3.650973 16 17 18 19 16 H 0.000000 17 S 2.502792 0.000000 18 O 3.200773 1.443050 0.000000 19 O 3.078838 1.446422 2.445487 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3490209 0.7448721 0.6799922 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4478104980 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.786805520418E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.15D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.44D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.74D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.04D-05 Max=4.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.55D-06 Max=9.18D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.88D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.22D-08 Max=2.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.44D-09 Max=6.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002535232 -0.000237525 0.006335002 2 6 -0.002541064 0.000231815 0.006338344 3 6 -0.000616325 0.000438202 -0.000353123 4 6 0.000772387 -0.000100623 -0.003576160 5 6 0.000775129 0.000105181 -0.003572216 6 6 -0.000608544 -0.000438718 -0.000352185 7 1 0.000034743 0.000032856 -0.000197575 8 1 0.000176306 -0.000010437 -0.000527043 9 1 0.000176558 0.000011233 -0.000526201 10 1 0.000035756 -0.000032904 -0.000197438 11 6 -0.002098556 0.002677143 0.007926450 12 1 -0.000167201 -0.000112448 0.001569837 13 1 0.000111781 0.001249999 0.000712116 14 6 -0.002088398 -0.002690893 0.007919136 15 1 0.000112556 -0.001250910 0.000711546 16 1 -0.000165828 0.000111304 0.001569080 17 16 0.002432829 -0.000006019 -0.010889994 18 8 0.002003502 0.000023244 -0.006444432 19 8 0.004189602 -0.000000500 -0.006445145 ------------------------------------------------------------------- Cartesian Forces: Max 0.010889994 RMS 0.002988836 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 = 0.000000108 at pt 32 Maximum DWI gradient std dev = 0.004199604 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 = 5.12794 # 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 0.698824 -0.712101 -0.555645 2 6 0 0.698926 0.712125 -0.555637 3 6 0 1.818585 1.413761 -0.117501 4 6 0 2.913533 0.698018 0.391216 5 6 0 2.913424 -0.698481 0.391169 6 6 0 1.818341 -1.413986 -0.117568 7 1 0 1.824726 2.501726 -0.112751 8 1 0 3.761469 1.241291 0.807102 9 1 0 3.761275 -1.241925 0.807000 10 1 0 1.824257 -2.501953 -0.112880 11 6 0 -0.679102 1.269388 -0.724795 12 1 0 -0.792529 2.295978 -0.346532 13 1 0 -0.988835 1.330409 -1.785055 14 6 0 -0.679247 -1.269204 -0.724728 15 1 0 -0.989060 -1.330233 -1.784972 16 1 0 -0.792799 -2.295779 -0.346452 17 16 0 -1.621248 0.000128 0.163032 18 8 0 -3.012330 -0.000234 -0.218640 19 8 0 -1.356108 0.000367 1.584477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424226 0.000000 3 C 2.442360 1.392082 0.000000 4 C 2.791042 2.408571 1.403564 0.000000 5 C 2.408546 2.791102 2.432896 1.396499 0.000000 6 C 1.392075 2.442405 2.827747 2.432872 1.403555 7 H 3.434020 2.160149 1.087993 2.166298 3.417678 8 H 3.879770 3.393559 2.158573 1.089542 2.157520 9 H 3.393542 3.879830 3.417809 2.157528 1.089541 10 H 2.160141 3.434050 3.915720 3.417667 2.166301 11 C 2.419420 1.496034 2.574508 3.805124 4.245483 12 H 3.363986 2.185578 2.765624 4.102760 4.821314 13 H 2.920871 2.177678 3.266389 4.512710 4.907135 14 C 1.496005 2.419425 3.715668 4.245393 3.805027 15 H 2.177679 2.920922 4.265305 4.907120 4.512658 16 H 2.185576 3.363999 4.542294 4.821190 4.102626 17 S 2.531107 2.531132 3.729545 4.593839 4.593838 18 O 3.793810 3.794000 5.034615 5.997943 5.997830 19 O 3.051308 3.051205 3.869508 4.487808 4.487903 6 7 8 9 10 6 C 0.000000 7 H 3.915720 0.000000 8 H 3.417785 2.487127 0.000000 9 H 2.158570 4.314058 2.483216 0.000000 10 H 1.087993 5.003679 4.314050 2.487145 0.000000 11 C 3.715702 2.856993 4.697464 5.326354 4.567741 12 H 4.542345 2.635717 4.814783 5.880861 5.470128 13 H 4.265261 3.476307 5.412265 5.991595 5.039509 14 C 2.574403 4.567746 5.326260 4.697358 2.856844 15 H 3.266306 5.039605 5.991586 5.412190 3.476143 16 H 2.765502 5.470111 5.880724 4.814630 2.635535 17 S 3.729508 4.267175 5.561381 5.561381 4.267088 18 O 5.034311 5.446845 6.962606 6.962432 5.446315 19 O 3.869687 4.388061 5.322950 5.323098 4.388319 11 12 13 14 15 11 C 0.000000 12 H 1.099925 0.000000 13 H 1.106260 1.743620 0.000000 14 C 2.538592 3.586975 2.824557 0.000000 15 H 2.824549 3.906039 2.660641 1.106267 0.000000 16 H 3.586989 4.591758 3.906053 1.099929 1.743599 17 S 1.812980 2.493463 2.442260 1.812923 2.442180 18 O 2.704086 3.196320 2.884232 2.703643 2.883732 19 O 2.720568 3.052253 3.641106 2.720732 3.641210 16 17 18 19 16 H 0.000000 17 S 2.493410 0.000000 18 O 3.195650 1.442491 0.000000 19 O 3.052555 1.445962 2.448327 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3592066 0.7467981 0.6798450 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6391301221 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.801522477722E-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 -0.002039387 -0.000179027 0.005482788 2 6 -0.002043765 0.000173376 0.005484793 3 6 -0.000412053 0.000306980 -0.000058560 4 6 0.001010111 -0.000062068 -0.003473813 5 6 0.001012775 0.000066890 -0.003470690 6 6 -0.000404911 -0.000307344 -0.000057807 7 1 0.000027342 0.000021652 -0.000138260 8 1 0.000203736 -0.000012565 -0.000540355 9 1 0.000204026 0.000013358 -0.000539680 10 1 0.000028356 -0.000021681 -0.000138152 11 6 -0.001181703 0.002923010 0.006497962 12 1 -0.000049070 -0.000075604 0.001312401 13 1 0.000136734 0.001105887 0.000628908 14 6 -0.001175662 -0.002933450 0.006494144 15 1 0.000137241 -0.001106575 0.000628571 16 1 -0.000048159 0.000074700 0.001311943 17 16 0.000213775 -0.000006464 -0.008113343 18 8 0.001130235 0.000020909 -0.006443123 19 8 0.003250379 -0.000001984 -0.004867728 ------------------------------------------------------------------- Cartesian Forces: Max 0.008113343 RMS 0.002477726 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 = 0.005021318 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 = 5.37192 # 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 0.695045 -0.712385 -0.545010 2 6 0 0.695139 0.712398 -0.544998 3 6 0 1.817952 1.414308 -0.117387 4 6 0 2.915934 0.697887 0.384063 5 6 0 2.915831 -0.698339 0.384022 6 6 0 1.817722 -1.414533 -0.117453 7 1 0 1.825365 2.502251 -0.115417 8 1 0 3.766997 1.241061 0.793701 9 1 0 3.766811 -1.241676 0.793614 10 1 0 1.824921 -2.502478 -0.115544 11 6 0 -0.680929 1.275193 -0.712245 12 1 0 -0.792999 2.295937 -0.316031 13 1 0 -0.985833 1.355950 -1.772326 14 6 0 -0.681064 -1.275028 -0.712183 15 1 0 -0.986048 -1.355789 -1.772248 16 1 0 -0.793252 -2.295759 -0.315959 17 16 0 -1.621665 0.000124 0.157516 18 8 0 -3.011055 -0.000203 -0.228630 19 8 0 -1.351906 0.000363 1.577837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424783 0.000000 3 C 2.442663 1.391488 0.000000 4 C 2.790052 2.407342 1.403665 0.000000 5 C 2.407319 2.790113 2.433111 1.396227 0.000000 6 C 1.391482 2.442708 2.828841 2.433086 1.403657 7 H 3.434539 2.159983 1.087970 2.166691 3.417943 8 H 3.878787 3.392332 2.158443 1.089564 2.157220 9 H 3.392316 3.878847 3.417927 2.157227 1.089563 10 H 2.159975 3.434569 3.916793 3.417932 2.166695 11 C 2.423168 1.496086 2.572473 3.804287 4.246565 12 H 3.364032 2.185081 2.762932 4.098790 4.817799 13 H 2.934223 2.178568 3.256292 4.506312 4.908454 14 C 1.496059 2.423169 3.719058 4.246475 3.804193 15 H 2.178567 2.934268 4.274858 4.908434 4.506261 16 H 2.185077 3.364041 4.541190 4.817677 4.098660 17 S 2.523560 2.523577 3.729136 4.596521 4.596523 18 O 3.787146 3.787316 5.033142 5.999327 5.999226 19 O 3.033891 3.033779 3.862774 4.486211 4.486307 6 7 8 9 10 6 C 0.000000 7 H 3.916792 0.000000 8 H 3.417902 2.487375 0.000000 9 H 2.158441 4.314226 2.482737 0.000000 10 H 1.087970 5.004729 4.314218 2.487394 0.000000 11 C 3.719095 2.853662 4.696072 5.327723 4.572323 12 H 4.541243 2.634130 4.810181 5.876895 5.469780 13 H 4.274822 3.458639 5.402508 5.993274 5.052992 14 C 2.572372 4.572325 5.327630 4.695970 2.853519 15 H 3.256213 5.053079 5.993260 5.402437 3.458483 16 H 2.762815 5.469759 5.876761 4.810033 2.633957 17 S 3.729108 4.268156 5.566179 5.566181 4.268083 18 O 5.032870 5.446655 6.966196 6.966039 5.446176 19 O 3.862963 4.384245 5.325164 5.325310 4.384516 11 12 13 14 15 11 C 0.000000 12 H 1.100665 0.000000 13 H 1.106011 1.744005 0.000000 14 C 2.550222 3.594616 2.852864 0.000000 15 H 2.852854 3.936108 2.711739 1.106017 0.000000 16 H 3.594629 4.591696 3.936123 1.100668 1.743986 17 S 1.807559 2.486302 2.442711 1.807517 2.442641 18 O 2.700001 3.193692 2.885077 2.699604 2.884619 19 O 2.705527 3.027999 3.632522 2.705706 3.632639 16 17 18 19 16 H 0.000000 17 S 2.486267 0.000000 18 O 3.193095 1.442051 0.000000 19 O 3.028322 1.445712 2.452774 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3681246 0.7482477 0.6793201 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7781533491 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.814073939118E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-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 -0.001561985 -0.000132925 0.004694319 2 6 -0.001565056 0.000127536 0.004695136 3 6 -0.000199081 0.000192333 0.000148134 4 6 0.001254218 -0.000039066 -0.003347508 5 6 0.001256671 0.000043952 -0.003345258 6 6 -0.000192842 -0.000192505 0.000148858 7 1 0.000022067 0.000012898 -0.000078519 8 1 0.000221061 -0.000012346 -0.000537025 9 1 0.000221367 0.000013103 -0.000536534 10 1 0.000023022 -0.000012907 -0.000078418 11 6 -0.000656345 0.002686980 0.005434513 12 1 0.000008172 -0.000067404 0.001086840 13 1 0.000144593 0.000936841 0.000556123 14 6 -0.000653115 -0.002695108 0.005433180 15 1 0.000144900 -0.000937406 0.000555972 16 1 0.000008738 0.000066697 0.001086646 17 16 -0.001125537 -0.000005899 -0.006078084 18 8 0.000556197 0.000018595 -0.006217587 19 8 0.002092953 -0.000003369 -0.003620789 ------------------------------------------------------------------- Cartesian Forces: Max 0.006217587 RMS 0.002091294 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 = 0.005775258 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 = 5.61598 # 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 0.691741 -0.712620 -0.534402 2 6 0 0.691829 0.712620 -0.534390 3 6 0 1.817721 1.414701 -0.116854 4 6 0 2.919300 0.697776 0.376038 5 6 0 2.919203 -0.698217 0.376001 6 6 0 1.817505 -1.414927 -0.116918 7 1 0 1.826001 2.502625 -0.116907 8 1 0 3.773914 1.240857 0.778384 9 1 0 3.773736 -1.241451 0.778308 10 1 0 1.825583 -2.502852 -0.117030 11 6 0 -0.682082 1.281088 -0.699896 12 1 0 -0.792477 2.295892 -0.286508 13 1 0 -0.982265 1.380789 -1.759399 14 6 0 -0.682211 -1.280941 -0.699836 15 1 0 -0.982473 -1.380644 -1.759323 16 1 0 -0.792717 -2.295731 -0.286438 17 16 0 -1.623083 0.000119 0.152695 18 8 0 -3.010393 -0.000171 -0.239730 19 8 0 -1.349236 0.000355 1.572134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425240 0.000000 3 C 2.442882 1.391002 0.000000 4 C 2.789290 2.406393 1.403710 0.000000 5 C 2.406372 2.789348 2.433226 1.395993 0.000000 6 C 1.390997 2.442925 2.829628 2.433202 1.403702 7 H 3.434916 2.159805 1.087956 2.166975 3.418104 8 H 3.878050 3.391410 2.158325 1.089580 2.156954 9 H 3.391395 3.878108 3.417961 2.156962 1.089579 10 H 2.159798 3.434945 3.917561 3.418093 2.166978 11 C 2.426860 1.496054 2.570370 3.803661 4.247876 12 H 3.363852 2.184344 2.760146 4.095147 4.814578 13 H 2.947079 2.179378 3.246386 4.499868 4.909547 14 C 1.496029 2.426859 3.722366 4.247789 3.803574 15 H 2.179376 2.947118 4.284010 4.909525 4.499821 16 H 2.184340 3.363857 4.539873 4.814461 4.095024 17 S 2.517640 2.517650 3.729991 4.601071 4.601076 18 O 3.781563 3.781712 5.032658 6.002297 6.002208 19 O 3.018512 3.018395 3.857806 4.487476 4.487572 6 7 8 9 10 6 C 0.000000 7 H 3.917561 0.000000 8 H 3.417936 2.487563 0.000000 9 H 2.158324 4.314301 2.482308 0.000000 10 H 1.087956 5.005478 4.314293 2.487582 0.000000 11 C 3.722404 2.850001 4.694979 5.329409 4.576715 12 H 4.539927 2.632095 4.806144 5.873408 5.469086 13 H 4.283980 3.441316 5.392696 5.994635 5.065970 14 C 2.570277 4.576713 5.329320 4.694884 2.849870 15 H 3.246313 5.066047 5.994618 5.392631 3.441170 16 H 2.760038 5.469063 5.873280 4.806005 2.631937 17 S 3.729972 4.269825 5.573015 5.573019 4.269768 18 O 5.032417 5.446997 6.971623 6.971484 5.446571 19 O 3.858000 4.381363 5.330624 5.330768 4.381643 11 12 13 14 15 11 C 0.000000 12 H 1.101319 0.000000 13 H 1.105711 1.744374 0.000000 14 C 2.562029 3.602323 2.880540 0.000000 15 H 2.880527 3.965123 2.761433 1.105717 0.000000 16 H 3.602335 4.591623 3.965141 1.101321 1.744356 17 S 1.803685 2.480601 2.443973 1.803653 2.443911 18 O 2.697112 3.192686 2.886130 2.696758 2.885711 19 O 2.692117 3.005664 3.624828 2.692302 3.624952 16 17 18 19 16 H 0.000000 17 S 2.480579 0.000000 18 O 3.192157 1.441744 0.000000 19 O 3.005997 1.445614 2.458108 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3763785 0.7491665 0.6784290 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8728476922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.824830346407E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=1.63D-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 -0.001136487 -0.000099292 0.004010209 2 6 -0.001138527 0.000094321 0.004010135 3 6 0.000006123 0.000101134 0.000275185 4 6 0.001465236 -0.000025047 -0.003212469 5 6 0.001467405 0.000029787 -0.003210989 6 6 0.000011368 -0.000101138 0.000275996 7 1 0.000020462 0.000006579 -0.000027803 8 1 0.000229207 -0.000011203 -0.000522782 9 1 0.000229512 0.000011907 -0.000522462 10 1 0.000021315 -0.000006570 -0.000027684 11 6 -0.000354445 0.002242153 0.004607576 12 1 0.000029346 -0.000069830 0.000893097 13 1 0.000140954 0.000765588 0.000489675 14 6 -0.000352959 -0.002248700 0.004607855 15 1 0.000141128 -0.000766109 0.000489672 16 1 0.000029680 0.000069294 0.000893122 17 16 -0.001867405 -0.000004758 -0.004554364 18 8 0.000216209 0.000016374 -0.005853184 19 8 0.000841877 -0.000004488 -0.002620784 ------------------------------------------------------------------- Cartesian Forces: Max 0.005853184 RMS 0.001790507 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 = 0.006350795 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24404 NET REACTION COORDINATE UP TO THIS POINT = 5.86002 # 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 0.689023 -0.712812 -0.523891 2 6 0 0.689106 0.712798 -0.523880 3 6 0 1.817997 1.414943 -0.115983 4 6 0 2.923719 0.697677 0.367135 5 6 0 2.923627 -0.698105 0.367102 6 6 0 1.817795 -1.415169 -0.116044 7 1 0 1.826736 2.502858 -0.117166 8 1 0 3.782182 1.240706 0.761300 9 1 0 3.782014 -1.241277 0.761232 10 1 0 1.826345 -2.503085 -0.117285 11 6 0 -0.682744 1.286590 -0.687719 12 1 0 -0.791476 2.295560 -0.258382 13 1 0 -0.978299 1.404022 -1.746400 14 6 0 -0.682871 -1.286460 -0.687656 15 1 0 -0.978503 -1.403894 -1.746322 16 1 0 -0.791708 -2.295415 -0.258308 17 16 0 -1.625291 0.000114 0.148535 18 8 0 -3.010167 -0.000138 -0.251730 19 8 0 -1.348797 0.000345 1.567452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425610 0.000000 3 C 2.443013 1.390605 0.000000 4 C 2.788776 2.405750 1.403743 0.000000 5 C 2.405730 2.788831 2.433261 1.395781 0.000000 6 C 1.390601 2.443054 2.830112 2.433238 1.403736 7 H 3.435164 2.159614 1.087951 2.167164 3.418164 8 H 3.877574 3.390795 2.158242 1.089589 2.156732 9 H 3.390783 3.877628 3.417949 2.156739 1.089588 10 H 2.159609 3.435192 3.918038 3.418153 2.167167 11 C 2.430266 1.496012 2.568475 3.803434 4.249420 12 H 3.363432 2.183517 2.757737 4.092331 4.811990 13 H 2.958965 2.180042 3.236920 4.493517 4.910280 14 C 1.495989 2.430263 3.725417 4.249338 3.803354 15 H 2.180040 2.958998 4.292349 4.910258 4.493474 16 H 2.183513 3.363434 4.538455 4.811879 4.092218 17 S 2.513259 2.513264 3.732016 4.607372 4.607378 18 O 3.777034 3.777163 5.033096 6.006741 6.006664 19 O 3.005831 3.005712 3.855337 4.492374 4.492469 6 7 8 9 10 6 C 0.000000 7 H 3.918037 0.000000 8 H 3.417926 2.487669 0.000000 9 H 2.158242 4.314306 2.481982 0.000000 10 H 1.087951 5.005944 4.314299 2.487688 0.000000 11 C 3.725454 2.846459 4.694393 5.331382 4.580673 12 H 4.538509 2.630199 4.803209 5.870744 5.468079 13 H 4.292323 3.424919 5.383067 5.995532 5.077946 14 C 2.568391 4.580668 5.331298 4.694306 2.846342 15 H 3.236852 5.078015 5.995514 5.383009 3.424785 16 H 2.757640 5.468053 5.870623 4.803082 2.630060 17 S 3.732006 4.272098 5.581695 5.581702 4.272056 18 O 5.032886 5.447819 6.978677 6.978555 5.447446 19 O 3.855534 4.380014 5.339974 5.340115 4.380300 11 12 13 14 15 11 C 0.000000 12 H 1.101895 0.000000 13 H 1.105419 1.744690 0.000000 14 C 2.573050 3.609285 2.906357 0.000000 15 H 2.906342 3.991855 2.807916 1.105425 0.000000 16 H 3.609298 4.590975 3.991875 1.101896 1.744674 17 S 1.800760 2.475864 2.445473 1.800735 2.445416 18 O 2.694931 3.192627 2.886900 2.694618 2.886520 19 O 2.680270 2.985346 3.617900 2.680454 3.618025 16 17 18 19 16 H 0.000000 17 S 2.475851 0.000000 18 O 3.192162 1.441559 0.000000 19 O 2.985676 1.445605 2.463651 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3843005 0.7495167 0.6771863 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9279293752 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.834119344803E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.97D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.32D-08 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.10D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.26D-09 Max=5.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000778312 -0.000075033 0.003445030 2 6 -0.000779604 0.000070587 0.003444386 3 6 0.000190900 0.000035015 0.000335046 4 6 0.001619275 -0.000015743 -0.003076458 5 6 0.001621149 0.000020163 -0.003075568 6 6 0.000195202 -0.000034888 0.000336021 7 1 0.000022769 0.000002142 0.000008487 8 1 0.000229846 -0.000010077 -0.000502805 9 1 0.000230132 0.000010704 -0.000502623 10 1 0.000023502 -0.000002126 0.000008638 11 6 -0.000164763 0.001764685 0.003939606 12 1 0.000033764 -0.000071625 0.000729826 13 1 0.000132069 0.000608866 0.000426996 14 6 -0.000164284 -0.001770083 0.003940844 15 1 0.000132171 -0.000609378 0.000427106 16 1 0.000033951 0.000071242 0.000730019 17 16 -0.002233960 -0.000003509 -0.003382130 18 8 0.000039890 0.000014295 -0.005429567 19 8 -0.000383699 -0.000005235 -0.001802854 ------------------------------------------------------------------- Cartesian Forces: Max 0.005429567 RMS 0.001561187 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 = 0.006621402 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 = 6.10401 # 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 0.686957 -0.712965 -0.513548 2 6 0 0.687037 0.712938 -0.513539 3 6 0 1.818850 1.415055 -0.114895 4 6 0 2.929149 0.697586 0.357430 5 6 0 2.929063 -0.698000 0.357398 6 6 0 1.818661 -1.415279 -0.114952 7 1 0 1.827707 2.502973 -0.116377 8 1 0 3.791643 1.240613 0.742711 9 1 0 3.791484 -1.241162 0.742648 10 1 0 1.827342 -2.503199 -0.116489 11 6 0 -0.682994 1.291422 -0.675806 12 1 0 -0.790280 2.294871 -0.232130 13 1 0 -0.974048 1.424954 -1.733565 14 6 0 -0.683120 -1.291307 -0.675738 15 1 0 -0.974250 -1.424847 -1.733482 16 1 0 -0.790508 -2.294739 -0.232046 17 16 0 -1.628096 0.000111 0.145049 18 8 0 -3.010204 -0.000106 -0.264373 19 8 0 -1.351123 0.000332 1.563909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425902 0.000000 3 C 2.443066 1.390284 0.000000 4 C 2.788491 2.405388 1.403786 0.000000 5 C 2.405371 2.788541 2.433235 1.395586 0.000000 6 C 1.390280 2.443103 2.830334 2.433214 1.403779 7 H 3.435303 2.159419 1.087955 2.167277 3.418139 8 H 3.877335 3.390455 2.158200 1.089594 2.156556 9 H 3.390444 3.877384 3.417916 2.156562 1.089593 10 H 2.159415 3.435328 3.918263 3.418129 2.167280 11 C 2.433240 1.495980 2.566930 3.803655 4.251148 12 H 3.362812 2.182698 2.755973 4.090606 4.810232 13 H 2.969525 2.180513 3.228076 4.487346 4.910534 14 C 1.495960 2.433236 3.728109 4.251073 3.803583 15 H 2.180510 2.969554 4.299566 4.910515 4.487308 16 H 2.182695 3.362811 4.537075 4.810129 4.090504 17 S 2.510318 2.510319 3.735114 4.615199 4.615209 18 O 3.773493 3.773606 5.034361 6.012431 6.012366 19 O 2.996396 2.996280 3.855976 4.501387 4.501480 6 7 8 9 10 6 C 0.000000 7 H 3.918263 0.000000 8 H 3.417895 2.487695 0.000000 9 H 2.158200 4.314266 2.481775 0.000000 10 H 1.087955 5.006172 4.314259 2.487712 0.000000 11 C 3.728145 2.843314 4.694373 5.333568 4.584077 12 H 4.537127 2.628795 4.801645 5.869096 5.466881 13 H 4.299542 3.409876 5.373801 5.995841 5.088527 14 C 2.566857 4.584070 5.333490 4.694296 2.843212 15 H 3.228015 5.088590 5.995826 5.373749 3.409754 16 H 2.755888 5.466852 5.868984 4.801531 2.628677 17 S 3.735113 4.274954 5.591924 5.591935 4.274928 18 O 5.034181 5.449099 6.987039 6.986936 5.448779 19 O 3.856172 4.380814 5.353569 5.353708 4.381100 11 12 13 14 15 11 C 0.000000 12 H 1.102393 0.000000 13 H 1.105169 1.744945 0.000000 14 C 2.582729 3.615100 2.929456 0.000000 15 H 2.929441 4.015495 2.849801 1.105175 0.000000 16 H 3.615112 4.589611 4.015516 1.102393 1.744931 17 S 1.798473 2.471867 2.446865 1.798453 2.446814 18 O 2.693182 3.193120 2.887083 2.692906 2.886741 19 O 2.670137 2.967358 3.611796 2.670315 3.611918 16 17 18 19 16 H 0.000000 17 S 2.471860 0.000000 18 O 3.192717 1.441474 0.000000 19 O 2.967675 1.445641 2.468839 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3919547 0.7492896 0.6756224 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9458654859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.842267066924E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.20D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.12D-08 Max=1.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.08D-08 Max=2.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.23D-09 Max=5.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000490994 -0.000056841 0.002995308 2 6 -0.000491807 0.000052978 0.002994349 3 6 0.000347167 -0.000008166 0.000342194 4 6 0.001709705 -0.000008836 -0.002942985 5 6 0.001711280 0.000012810 -0.002942468 6 6 0.000350627 0.000008359 0.000343333 7 1 0.000028018 -0.000000918 0.000029564 8 1 0.000224939 -0.000009309 -0.000480448 9 1 0.000225194 0.000009858 -0.000480357 10 1 0.000028627 0.000000940 0.000029748 11 6 -0.000031164 0.001341353 0.003398763 12 1 0.000032302 -0.000068619 0.000596642 13 1 0.000121831 0.000476207 0.000368549 14 6 -0.000031211 -0.001345842 0.003400501 15 1 0.000121891 -0.000476714 0.000368739 16 1 0.000032401 0.000068364 0.000596940 17 16 -0.002376271 -0.000002430 -0.002469470 18 8 -0.000029077 0.000012386 -0.005010023 19 8 -0.001483457 -0.000005582 -0.001138879 ------------------------------------------------------------------- Cartesian Forces: Max 0.005010023 RMS 0.001396700 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 = 0.006473338 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24395 NET REACTION COORDINATE UP TO THIS POINT = 6.34796 # 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 0.685555 -0.713080 -0.503461 2 6 0 0.685633 0.713040 -0.503456 3 6 0 1.820291 1.415067 -0.113734 4 6 0 2.935418 0.697504 0.347100 5 6 0 2.935336 -0.697905 0.347070 6 6 0 1.820112 -1.415291 -0.113787 7 1 0 1.829028 2.502997 -0.114891 8 1 0 3.801999 1.240573 0.723035 9 1 0 3.801851 -1.241100 0.722975 10 1 0 1.828686 -2.503223 -0.114996 11 6 0 -0.682865 1.295466 -0.664299 12 1 0 -0.789017 2.293883 -0.208130 13 1 0 -0.969608 1.443187 -1.721153 14 6 0 -0.682992 -1.295367 -0.664224 15 1 0 -0.969807 -1.443101 -1.721062 16 1 0 -0.789242 -2.293762 -0.208031 17 16 0 -1.631310 0.000108 0.142249 18 8 0 -3.010344 -0.000075 -0.277379 19 8 0 -1.356418 0.000317 1.561563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426120 0.000000 3 C 2.443055 1.390027 0.000000 4 C 2.788383 2.405248 1.403842 0.000000 5 C 2.405233 2.788427 2.433170 1.395409 0.000000 6 C 1.390024 2.443088 2.830358 2.433151 1.403836 7 H 3.435355 2.159232 1.087966 2.167335 3.418055 8 H 3.877276 3.390326 2.158194 1.089594 2.156421 9 H 3.390317 3.877320 3.417877 2.156426 1.089593 10 H 2.159228 3.435377 3.918299 3.418046 2.167337 11 C 2.435714 1.495953 2.565778 3.804268 4.252972 12 H 3.362054 2.181943 2.754944 4.090002 4.809350 13 H 2.978561 2.180762 3.219957 4.481399 4.910235 14 C 1.495936 2.435709 3.730404 4.252904 3.804205 15 H 2.180759 2.978589 4.305494 4.910220 4.481365 16 H 2.181940 3.362051 4.535853 4.809255 4.089912 17 S 2.508673 2.508671 3.739142 4.624211 4.624222 18 O 3.770830 3.770927 5.036312 6.019026 6.018971 19 O 2.990470 2.990358 3.860002 4.514514 4.514605 6 7 8 9 10 6 C 0.000000 7 H 3.918299 0.000000 8 H 3.417859 2.487660 0.000000 9 H 2.158194 4.314199 2.481672 0.000000 10 H 1.087966 5.006220 4.314193 2.487675 0.000000 11 C 3.730438 2.840702 4.694861 5.335857 4.586901 12 H 4.535905 2.628038 4.801454 5.868486 5.465644 13 H 4.305469 3.396415 5.365011 5.995496 5.097484 14 C 2.565715 4.586892 5.335787 4.694793 2.840615 15 H 3.219901 5.097544 5.995486 5.364965 3.396303 16 H 2.754872 5.465612 5.868382 4.801354 2.627941 17 S 3.739148 4.278377 5.603295 5.603309 4.278366 18 O 5.036160 5.450807 6.996289 6.996203 5.450535 19 O 3.860192 4.384173 5.371278 5.371413 4.384455 11 12 13 14 15 11 C 0.000000 12 H 1.102812 0.000000 13 H 1.104981 1.745146 0.000000 14 C 2.590833 3.619665 2.949394 0.000000 15 H 2.949379 4.035678 2.886288 1.104987 0.000000 16 H 3.619677 4.587646 4.035698 1.102812 1.745134 17 S 1.796669 2.468527 2.447978 1.796653 2.447931 18 O 2.691708 3.193953 2.886537 2.691468 2.886232 19 O 2.661869 2.951983 3.606622 2.662034 3.606737 16 17 18 19 16 H 0.000000 17 S 2.468525 0.000000 18 O 3.193604 1.441466 0.000000 19 O 2.952279 1.445689 2.473293 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3992546 0.7485251 0.6737933 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9296463999 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.849581981613E-01 A.U. after 13 cycles NFock= 12 Conv=0.97D-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 -0.000270566 -0.000042561 0.002646119 2 6 -0.000271064 0.000039284 0.002645037 3 6 0.000471098 -0.000033141 0.000312603 4 6 0.001743679 -0.000003412 -0.002814179 5 6 0.001744973 0.000006874 -0.002813847 6 6 0.000473853 0.000033373 0.000313888 7 1 0.000034614 -0.000002906 0.000038101 8 1 0.000216582 -0.000008813 -0.000457449 9 1 0.000216796 0.000009289 -0.000457408 10 1 0.000035112 0.000002927 0.000038311 11 6 0.000068423 0.001001902 0.002973290 12 1 0.000029741 -0.000061665 0.000492634 13 1 0.000111977 0.000370984 0.000316960 14 6 0.000068129 -0.001005633 0.002975202 15 1 0.000112019 -0.000371468 0.000317192 16 1 0.000029792 0.000061508 0.000492984 17 16 -0.002392378 -0.000001645 -0.001763961 18 8 -0.000031844 0.000010667 -0.004635953 19 8 -0.002390936 -0.000005566 -0.000619521 ------------------------------------------------------------------- Cartesian Forces: Max 0.004635953 RMS 0.001286748 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 = 0.005934805 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 = 6.59194 # 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 0.684766 -0.713159 -0.493708 2 6 0 0.684842 0.713108 -0.493707 3 6 0 1.822264 1.415014 -0.112638 4 6 0 2.942269 0.697432 0.336378 5 6 0 2.942192 -0.697820 0.336350 6 6 0 1.822095 -1.415238 -0.112686 7 1 0 1.830756 2.502961 -0.113102 8 1 0 3.812885 1.240569 0.702762 9 1 0 3.812746 -1.241076 0.702703 10 1 0 1.830435 -2.503186 -0.113197 11 6 0 -0.682399 1.298741 -0.653284 12 1 0 -0.787727 2.292698 -0.186470 13 1 0 -0.965072 1.458704 -1.709328 14 6 0 -0.682526 -1.298654 -0.653202 15 1 0 -0.965271 -1.458640 -1.709228 16 1 0 -0.787950 -2.292586 -0.186354 17 16 0 -1.634762 0.000106 0.140106 18 8 0 -3.010457 -0.000046 -0.290499 19 8 0 -1.364495 0.000301 1.560349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426267 0.000000 3 C 2.442998 1.389826 0.000000 4 C 2.788392 2.405258 1.403906 0.000000 5 C 2.405245 2.788430 2.433084 1.395252 0.000000 6 C 1.389824 2.443026 2.830252 2.433068 1.403901 7 H 3.435344 2.159063 1.087980 2.167356 3.417938 8 H 3.877335 3.390340 2.158212 1.089591 2.156320 9 H 3.390332 3.877373 3.417838 2.156325 1.089590 10 H 2.159060 3.435363 3.918209 3.417930 2.167358 11 C 2.437692 1.495920 2.564986 3.805157 4.254795 12 H 3.361221 2.181274 2.754602 4.090368 4.809245 13 H 2.986083 2.180794 3.212564 4.475686 4.909389 14 C 1.495905 2.437687 3.732316 4.254735 3.805101 15 H 2.180792 2.986110 4.310144 4.909381 4.475656 16 H 2.181271 3.361216 4.534859 4.809156 4.090288 17 S 2.508122 2.508117 3.743912 4.634004 4.634018 18 O 3.768885 3.768967 5.038772 6.026142 6.026098 19 O 2.987916 2.987812 3.867264 4.531259 4.531346 6 7 8 9 10 6 C 0.000000 7 H 3.918209 0.000000 8 H 3.417822 2.487590 0.000000 9 H 2.158213 4.314121 2.481646 0.000000 10 H 1.087980 5.006147 4.314116 2.487603 0.000000 11 C 3.732347 2.838642 4.695723 5.338136 4.589190 12 H 4.534909 2.627935 4.802430 5.868777 5.464489 13 H 4.310117 3.384533 5.356737 5.994518 5.104808 14 C 2.564933 4.589180 5.338072 4.695665 2.838570 15 H 3.212513 5.104867 5.994514 5.356696 3.384429 16 H 2.754542 5.464454 5.868679 4.802343 2.627859 17 S 3.743924 4.282314 5.615353 5.615371 4.282315 18 O 5.038645 5.452876 7.005975 7.005905 5.452649 19 O 3.867448 4.390145 5.392493 5.392624 4.390419 11 12 13 14 15 11 C 0.000000 12 H 1.103160 0.000000 13 H 1.104862 1.745306 0.000000 14 C 2.597394 3.623081 2.966186 0.000000 15 H 2.966173 4.052512 2.917345 1.104867 0.000000 16 H 3.623091 4.585284 4.052530 1.103160 1.745295 17 S 1.795248 2.465786 2.448755 1.795235 2.448714 18 O 2.690412 3.195000 2.885243 2.690204 2.884975 19 O 2.655442 2.939239 3.602397 2.655593 3.602502 16 17 18 19 16 H 0.000000 17 S 2.465786 0.000000 18 O 3.194702 1.441512 0.000000 19 O 2.939507 1.445729 2.476858 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4060963 0.7473109 0.6717727 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8842849457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.856319794493E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-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 -0.000108032 -0.000031260 0.002377364 2 6 -0.000108347 0.000028532 0.002376276 3 6 0.000562768 -0.000045712 0.000261831 4 6 0.001735341 0.000000587 -0.002691821 5 6 0.001736370 0.000002367 -0.002691530 6 6 0.000564933 0.000045951 0.000263211 7 1 0.000041081 -0.000004026 0.000038205 8 1 0.000206586 -0.000008391 -0.000434766 9 1 0.000206759 0.000008794 -0.000434740 10 1 0.000041478 0.000004048 0.000038430 11 6 0.000141973 0.000746634 0.002651104 12 1 0.000027747 -0.000053581 0.000414840 13 1 0.000103124 0.000291899 0.000274834 14 6 0.000141593 -0.000749718 0.002652972 15 1 0.000103156 -0.000292346 0.000275076 16 1 0.000027771 0.000053490 0.000415200 17 16 -0.002343319 -0.000001111 -0.001227473 18 8 0.000002600 0.000009131 -0.004325193 19 8 -0.003083584 -0.000005289 -0.000233820 ------------------------------------------------------------------- Cartesian Forces: Max 0.004325193 RMS 0.001215960 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 = 0.005224103 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 = 6.83599 # 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 0.684492 -0.713207 -0.484327 2 6 0 0.684566 0.713146 -0.484330 3 6 0 1.824675 1.414924 -0.111706 4 6 0 2.949451 0.697370 0.325479 5 6 0 2.949378 -0.697747 0.325451 6 6 0 1.824514 -1.415147 -0.111748 7 1 0 1.832880 2.502889 -0.111329 8 1 0 3.823966 1.240590 0.682315 9 1 0 3.823835 -1.241079 0.682257 10 1 0 1.832577 -2.503112 -0.111412 11 6 0 -0.681651 1.301350 -0.642754 12 1 0 -0.786411 2.291401 -0.166918 13 1 0 -0.960529 1.471828 -1.698104 14 6 0 -0.681780 -1.301275 -0.642664 15 1 0 -0.960727 -1.471785 -1.697995 16 1 0 -0.786633 -2.291295 -0.166783 17 16 0 -1.638323 0.000105 0.138543 18 8 0 -3.010448 -0.000020 -0.303577 19 8 0 -1.374903 0.000285 1.560095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426353 0.000000 3 C 2.442910 1.389673 0.000000 4 C 2.788468 2.405357 1.403972 0.000000 5 C 2.405346 2.788501 2.432991 1.395118 0.000000 6 C 1.389671 2.442934 2.830071 2.432977 1.403968 7 H 3.435287 2.158920 1.087995 2.167355 3.417808 8 H 3.877457 3.390441 2.158246 1.089585 2.156248 9 H 3.390434 3.877490 3.417802 2.156252 1.089584 10 H 2.158917 3.435303 3.918044 3.417802 2.167357 11 C 2.439239 1.495872 2.564484 3.806201 4.256546 12 H 3.360353 2.180691 2.754819 4.091461 4.809735 13 H 2.992278 2.180639 3.205816 4.470192 4.908076 14 C 1.495859 2.439234 3.733895 4.256492 3.806154 15 H 2.180637 2.992306 4.313684 4.908073 4.470167 16 H 2.180689 3.360346 4.534096 4.809653 4.091390 17 S 2.508435 2.508428 3.749225 4.644221 4.644236 18 O 3.767478 3.767547 5.041557 6.033445 6.033409 19 O 2.988283 2.988187 3.877296 4.550851 4.550934 6 7 8 9 10 6 C 0.000000 7 H 3.918044 0.000000 8 H 3.417789 2.487507 0.000000 9 H 2.158247 4.314044 2.481669 0.000000 10 H 1.087995 5.006000 4.314039 2.487518 0.000000 11 C 3.733924 2.837071 4.696816 5.340319 4.591034 12 H 4.534145 2.628403 4.804266 5.869743 5.463473 13 H 4.313654 3.374030 5.348949 5.993006 5.110693 14 C 2.564440 4.591023 5.340262 4.696766 2.837011 15 H 3.205769 5.110752 5.993008 5.348912 3.373934 16 H 2.754769 5.463435 5.869651 4.804190 2.628344 17 S 3.749242 4.286678 5.627707 5.627728 4.286690 18 O 5.041452 5.455212 7.015719 7.015662 5.455024 19 O 3.877470 4.398472 5.416373 5.416499 4.398733 11 12 13 14 15 11 C 0.000000 12 H 1.103447 0.000000 13 H 1.104808 1.745436 0.000000 14 C 2.602625 3.625549 2.980228 0.000000 15 H 2.980218 4.066467 2.943613 1.104812 0.000000 16 H 3.625557 4.582696 4.066482 1.103447 1.745427 17 S 1.794125 2.463555 2.449214 1.794115 2.449177 18 O 2.689219 3.196190 2.883264 2.689040 2.883028 19 O 2.650644 2.928842 3.599029 2.650778 3.599123 16 17 18 19 16 H 0.000000 17 S 2.463557 0.000000 18 O 3.195936 1.441596 0.000000 19 O 2.929080 1.445752 2.479573 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4124342 0.7457572 0.6696337 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8161688187 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.862662523865E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.53D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.43D-08 Max=1.49D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.99D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.17D-09 Max=4.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007895 -0.000022323 0.002168847 2 6 0.000007703 0.000020082 0.002167819 3 6 0.000625755 -0.000051034 0.000202745 4 6 0.001698898 0.000003481 -0.002577351 5 6 0.001699691 -0.000001000 -0.002577027 6 6 0.000627441 0.000051264 0.000204185 7 1 0.000046505 -0.000004531 0.000033664 8 1 0.000196112 -0.000007923 -0.000413049 9 1 0.000196247 0.000008260 -0.000413021 10 1 0.000046819 0.000004553 0.000033897 11 6 0.000194220 0.000563014 0.002414512 12 1 0.000026654 -0.000046574 0.000358558 13 1 0.000095395 0.000234846 0.000242933 14 6 0.000193839 -0.000565552 0.002416210 15 1 0.000095420 -0.000235241 0.000243162 16 1 0.000026663 0.000046522 0.000358897 17 16 -0.002264655 -0.000000778 -0.000826893 18 8 0.000055770 0.000007783 -0.004076585 19 8 -0.003576372 -0.000004849 0.000038498 ------------------------------------------------------------------- Cartesian Forces: Max 0.004076585 RMS 0.001168878 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 = 0.004583466 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24414 NET REACTION COORDINATE UP TO THIS POINT = 7.08014 # 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 0.684622 -0.713228 -0.475311 2 6 0 0.684696 0.713158 -0.475318 3 6 0 1.827419 1.414814 -0.110987 4 6 0 2.956771 0.697319 0.314546 5 6 0 2.956701 -0.697686 0.314520 6 6 0 1.827264 -1.415035 -0.111023 7 1 0 1.835348 2.502794 -0.109767 8 1 0 3.835005 1.240624 0.661974 9 1 0 3.834880 -1.241098 0.661918 10 1 0 1.835058 -2.503016 -0.109838 11 6 0 -0.680685 1.303438 -0.632625 12 1 0 -0.785055 2.290043 -0.149050 13 1 0 -0.956046 1.483051 -1.687381 14 6 0 -0.680816 -1.303372 -0.632528 15 1 0 -0.956243 -1.483028 -1.687264 16 1 0 -0.785277 -2.289940 -0.148898 17 16 0 -1.641907 0.000104 0.137459 18 8 0 -3.010260 0.000004 -0.316549 19 8 0 -1.387116 0.000270 1.560585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426385 0.000000 3 C 2.442801 1.389559 0.000000 4 C 2.788579 2.405506 1.404034 0.000000 5 C 2.405497 2.788607 2.432897 1.395005 0.000000 6 C 1.389558 2.442822 2.829849 2.432886 1.404031 7 H 3.435199 2.158802 1.088010 2.167342 3.417679 8 H 3.877610 3.390589 2.158289 1.089578 2.156198 9 H 3.390584 3.877638 3.417769 2.156201 1.089578 10 H 2.158800 3.435213 3.917838 3.417673 2.167344 11 C 2.440441 1.495808 2.564195 3.807309 4.258187 12 H 3.359468 2.180180 2.755448 4.093036 4.810629 13 H 2.997424 2.180336 3.199586 4.464888 4.906405 14 C 1.495797 2.440437 3.735209 4.258140 3.807267 15 H 2.180335 2.997453 4.316354 4.906407 4.464866 16 H 2.180177 3.359459 4.533522 4.810553 4.092973 17 S 2.509396 2.509387 3.754911 4.654601 4.654617 18 O 3.766438 3.766497 5.044510 6.040694 6.040665 19 O 2.990995 2.990906 3.889514 4.572510 4.572589 6 7 8 9 10 6 C 0.000000 7 H 3.917838 0.000000 8 H 3.417758 2.487425 0.000000 9 H 2.158289 4.313972 2.481722 0.000000 10 H 1.088010 5.005811 4.313968 2.487435 0.000000 11 C 3.735234 2.835887 4.698019 5.342362 4.592534 12 H 4.533570 2.629318 4.806660 5.871151 5.462595 13 H 4.316321 3.364613 5.341573 5.991090 5.115432 14 C 2.564158 4.592523 5.342311 4.697976 2.835838 15 H 3.199543 5.115491 5.991097 5.341539 3.364523 16 H 2.755407 5.462555 5.871065 4.806594 2.629275 17 S 3.754932 4.291373 5.640086 5.640109 4.291393 18 O 5.044424 5.457713 7.025261 7.025216 5.457559 19 O 3.889679 4.408739 5.442107 5.442227 4.408987 11 12 13 14 15 11 C 0.000000 12 H 1.103687 0.000000 13 H 1.104806 1.745547 0.000000 14 C 2.606810 3.627292 2.992094 0.000000 15 H 2.992087 4.078169 2.966079 1.104810 0.000000 16 H 3.627299 4.579983 4.078181 1.103687 1.745539 17 S 1.793225 2.461728 2.449404 1.793216 2.449373 18 O 2.688078 3.197479 2.880696 2.687925 2.880491 19 O 2.647161 2.920341 3.596352 2.647279 3.596435 16 17 18 19 16 H 0.000000 17 S 2.461730 0.000000 18 O 3.197264 1.441704 0.000000 19 O 2.920549 1.445755 2.481578 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4182850 0.7439684 0.6674340 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7315740866 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.868723534240E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-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=3.72D-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 0.000088546 -0.000015385 0.002003870 2 6 0.000088428 0.000013560 0.002002922 3 6 0.000665197 -0.000052687 0.000143892 4 6 0.001645432 0.000005531 -0.002471398 5 6 0.001646019 -0.000003468 -0.002471014 6 6 0.000666491 0.000052897 0.000145355 7 1 0.000050549 -0.000004675 0.000027162 8 1 0.000185690 -0.000007416 -0.000392752 9 1 0.000185794 0.000007693 -0.000392711 10 1 0.000050795 0.000004695 0.000027398 11 6 0.000229689 0.000434874 0.002243478 12 1 0.000026323 -0.000041439 0.000318717 13 1 0.000088661 0.000194850 0.000220096 14 6 0.000229334 -0.000436943 0.002244947 15 1 0.000088684 -0.000195188 0.000220296 16 1 0.000026323 0.000041409 0.000319015 17 16 -0.002174754 -0.000000565 -0.000531978 18 8 0.000116936 0.000006599 -0.003879113 19 8 -0.003904137 -0.000004343 0.000221820 ------------------------------------------------------------------- Cartesian Forces: Max 0.003904137 RMS 0.001134103 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 = 0.004117119 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 7.32435 # 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 0.685057 -0.713226 -0.466624 2 6 0 0.685131 0.713149 -0.466636 3 6 0 1.830404 1.414692 -0.110493 4 6 0 2.964099 0.697277 0.303661 5 6 0 2.964031 -0.697636 0.303636 6 6 0 1.830254 -1.414913 -0.110522 7 1 0 1.838090 2.502687 -0.108509 8 1 0 3.845859 1.240666 0.641881 9 1 0 3.845739 -1.241127 0.641828 10 1 0 1.837813 -2.502909 -0.108567 11 6 0 -0.679557 1.305141 -0.622785 12 1 0 -0.783643 2.288642 -0.132407 13 1 0 -0.951662 1.492878 -1.677013 14 6 0 -0.679689 -1.305084 -0.622682 15 1 0 -0.951859 -1.492871 -1.676888 16 1 0 -0.783866 -2.288543 -0.132240 17 16 0 -1.645469 0.000103 0.136752 18 8 0 -3.009860 0.000024 -0.329412 19 8 0 -1.400665 0.000256 1.561615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426375 0.000000 3 C 2.442680 1.389479 0.000000 4 C 2.788708 2.405682 1.404091 0.000000 5 C 2.405674 2.788731 2.432806 1.394913 0.000000 6 C 1.389478 2.442697 2.829605 2.432797 1.404089 7 H 3.435088 2.158708 1.088024 2.167322 3.417554 8 H 3.877776 3.390765 2.158335 1.089571 2.156164 9 H 3.390760 3.877800 3.417739 2.156167 1.089571 10 H 2.158706 3.435100 3.917609 3.417549 2.167323 11 C 2.441385 1.495730 2.564049 3.808415 4.259707 12 H 3.358570 2.179721 2.756358 4.094895 4.811762 13 H 3.001798 2.179927 3.193742 4.459735 4.904486 14 C 1.495721 2.441382 3.736320 4.259666 3.808380 15 H 2.179927 3.001828 4.318392 4.904493 4.459717 16 H 2.179718 3.358560 4.533082 4.811691 4.094839 17 S 2.510827 2.510817 3.760835 4.664978 4.664995 18 O 3.765630 3.765679 5.047511 6.047738 6.047715 19 O 2.995504 2.995423 3.903381 4.595590 4.595665 6 7 8 9 10 6 C 0.000000 7 H 3.917609 0.000000 8 H 3.417729 2.487351 0.000000 9 H 2.158335 4.313908 2.481793 0.000000 10 H 1.088024 5.005596 4.313905 2.487359 0.000000 11 C 3.736343 2.834986 4.699247 5.344251 4.593779 12 H 4.533129 2.630565 4.809372 5.872809 5.461827 13 H 4.318356 3.355985 5.334519 5.988895 5.119327 14 C 2.564017 4.593768 5.344207 4.699210 2.834945 15 H 3.193702 5.119387 5.988908 5.334488 3.355901 16 H 2.756324 5.461786 5.872727 4.809314 2.630534 17 S 3.760859 4.296308 5.652330 5.652355 4.296335 18 O 5.047442 5.460288 7.034450 7.034416 5.460163 19 O 3.903535 4.420522 5.469053 5.469167 4.420756 11 12 13 14 15 11 C 0.000000 12 H 1.103892 0.000000 13 H 1.104845 1.745645 0.000000 14 C 2.610224 3.628504 3.002361 0.000000 15 H 3.002358 4.088222 2.985750 1.104848 0.000000 16 H 3.628509 4.577184 4.088230 1.103892 1.745638 17 S 1.792486 2.460203 2.449385 1.792479 2.449358 18 O 2.686952 3.198847 2.877641 2.686822 2.877464 19 O 2.644679 2.913269 3.594195 2.644782 3.594267 16 17 18 19 16 H 0.000000 17 S 2.460206 0.000000 18 O 3.198666 1.441830 0.000000 19 O 2.913449 1.445740 2.483041 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4237001 0.7420281 0.6652137 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6357184277 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.874567074491E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-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 0.000143534 -0.000010080 0.001870021 2 6 0.000143466 0.000008606 0.001869168 3 6 0.000686385 -0.000052705 0.000089928 4 6 0.001582453 0.000007009 -0.002373838 5 6 0.001582868 -0.000005311 -0.002373381 6 6 0.000687361 0.000052892 0.000091390 7 1 0.000053232 -0.000004644 0.000020290 8 1 0.000175524 -0.000006918 -0.000374082 9 1 0.000175602 0.000007144 -0.000374026 10 1 0.000053420 0.000004663 0.000020523 11 6 0.000252574 0.000347191 0.002119799 12 1 0.000026499 -0.000038057 0.000290834 13 1 0.000082731 0.000167337 0.000204279 14 6 0.000252256 -0.000348859 0.002121009 15 1 0.000082752 -0.000167619 0.000204449 16 1 0.000026494 0.000038040 0.000291087 17 16 -0.002082120 -0.000000434 -0.000316900 18 8 0.000180393 0.000005571 -0.003719500 19 8 -0.004105423 -0.000003824 0.000338950 ------------------------------------------------------------------- Cartesian Forces: Max 0.004105423 RMS 0.001104892 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 = 0.003815281 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 = 7.56861 # 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 0.685716 -0.713207 -0.458221 2 6 0 0.685789 0.713123 -0.458237 3 6 0 1.833555 1.414565 -0.110215 4 6 0 2.971358 0.697244 0.292856 5 6 0 2.971292 -0.697595 0.292834 6 6 0 1.833409 -1.414784 -0.110238 7 1 0 1.841042 2.502573 -0.107580 8 1 0 3.856455 1.240713 0.622089 9 1 0 3.856339 -1.241162 0.622039 10 1 0 1.840773 -2.502793 -0.107625 11 6 0 -0.678310 1.306573 -0.613129 12 1 0 -0.782164 2.287203 -0.116585 13 1 0 -0.947400 1.501740 -1.666853 14 6 0 -0.678443 -1.306523 -0.613021 15 1 0 -0.947597 -1.501748 -1.666721 16 1 0 -0.782387 -2.287106 -0.116404 17 16 0 -1.648982 0.000102 0.136335 18 8 0 -3.009233 0.000042 -0.342188 19 8 0 -1.415182 0.000244 1.563016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426330 0.000000 3 C 2.442551 1.389427 0.000000 4 C 2.788843 2.405871 1.404141 0.000000 5 C 2.405865 2.788863 2.432717 1.394838 0.000000 6 C 1.389426 2.442565 2.829349 2.432709 1.404138 7 H 3.434962 2.158633 1.088037 2.167297 3.417436 8 H 3.877945 3.390955 2.158383 1.089564 2.156145 9 H 3.390951 3.877965 3.417709 2.156147 1.089564 10 H 2.158632 3.434972 3.917365 3.417432 2.167298 11 C 2.442145 1.495640 2.563991 3.809483 4.261109 12 H 3.357655 2.179298 2.757449 4.096893 4.813010 13 H 3.005637 2.179444 3.188171 4.454698 4.902407 14 C 1.495633 2.442142 3.737281 4.261073 3.809453 15 H 2.179445 3.005667 4.319999 4.902418 4.454683 16 H 2.179294 3.357643 4.532721 4.812944 4.096843 17 S 2.512593 2.512583 3.766903 4.675259 4.675276 18 O 3.764948 3.764989 5.050474 6.054489 6.054472 19 O 3.001363 3.001289 3.918456 4.619615 4.619685 6 7 8 9 10 6 C 0.000000 7 H 3.917365 0.000000 8 H 3.417701 2.487287 0.000000 9 H 2.158383 4.313852 2.481875 0.000000 10 H 1.088037 5.005366 4.313849 2.487293 0.000000 11 C 3.737301 2.834277 4.700446 5.345992 4.594843 12 H 4.532766 2.632047 4.812231 5.874575 5.461130 13 H 4.319962 3.347896 5.327703 5.986522 5.122635 14 C 2.563965 4.594832 5.345952 4.700414 2.834244 15 H 3.188134 5.122695 5.986539 5.327675 3.347816 16 H 2.757421 5.461087 5.874498 4.812180 2.632027 17 S 3.766929 4.301409 5.664354 5.664380 4.301441 18 O 5.050418 5.462863 7.043207 7.043181 5.462761 19 O 3.918600 4.433456 5.496750 5.496859 4.433675 11 12 13 14 15 11 C 0.000000 12 H 1.104072 0.000000 13 H 1.104914 1.745734 0.000000 14 C 2.613096 3.629335 3.011518 0.000000 15 H 3.011518 4.097126 3.003488 1.104917 0.000000 16 H 3.629338 4.574309 4.097131 1.104072 1.745728 17 S 1.791861 2.458896 2.449208 1.791856 2.449185 18 O 2.685822 3.200287 2.874194 2.685711 2.874040 19 O 2.642931 2.907224 3.592404 2.643020 3.592467 16 17 18 19 16 H 0.000000 17 S 2.458899 0.000000 18 O 3.200136 1.441967 0.000000 19 O 2.907378 1.445711 2.484110 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4287402 0.7399977 0.6629983 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5325480501 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.880227890095E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-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 0.000180260 -0.000006083 0.001758593 2 6 0.000180232 0.000004901 0.001757837 3 6 0.000693892 -0.000052076 0.000042798 4 6 0.001514782 0.000008077 -0.002284022 5 6 0.001515060 -0.000006694 -0.002283504 6 6 0.000694609 0.000052239 0.000044242 7 1 0.000054733 -0.000004544 0.000013865 8 1 0.000165691 -0.000006465 -0.000357036 9 1 0.000165746 0.000006647 -0.000356967 10 1 0.000054876 0.000004560 0.000014092 11 6 0.000266373 0.000287887 0.002028901 12 1 0.000026942 -0.000036011 0.000271349 13 1 0.000077446 0.000148635 0.000193476 14 6 0.000266096 -0.000289217 0.002029862 15 1 0.000077466 -0.000148864 0.000193614 16 1 0.000026932 0.000036002 0.000271554 17 16 -0.001990336 -0.000000344 -0.000160935 18 8 0.000243144 0.000004679 -0.003586152 19 8 -0.004213943 -0.000003330 0.000408433 ------------------------------------------------------------------- Cartesian Forces: Max 0.004213943 RMS 0.001077824 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 = 0.003631538 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 = 7.81289 # 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 0.686537 -0.713173 -0.450058 2 6 0 0.686610 0.713084 -0.450077 3 6 0 1.836816 1.414433 -0.110135 4 6 0 2.978503 0.697217 0.282139 5 6 0 2.978438 -0.697562 0.282120 6 6 0 1.836673 -1.414652 -0.110151 7 1 0 1.844143 2.502453 -0.106966 8 1 0 3.866761 1.240762 0.602596 9 1 0 3.866647 -1.241202 0.602551 10 1 0 1.843882 -2.502672 -0.106998 11 6 0 -0.676977 1.307822 -0.603568 12 1 0 -0.780610 2.285721 -0.101265 13 1 0 -0.943267 1.509971 -1.656782 14 6 0 -0.677112 -1.307777 -0.603456 15 1 0 -0.943462 -1.509991 -1.656644 16 1 0 -0.780834 -2.285626 -0.101073 17 16 0 -1.652436 0.000102 0.136139 18 8 0 -3.008371 0.000057 -0.354905 19 8 0 -1.430395 0.000233 1.564659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426258 0.000000 3 C 2.442416 1.389397 0.000000 4 C 2.788982 2.406068 1.404182 0.000000 5 C 2.406063 2.788998 2.432629 1.394778 0.000000 6 C 1.389396 2.442428 2.829085 2.432623 1.404180 7 H 3.434824 2.158575 1.088049 2.167268 3.417324 8 H 3.878114 3.391154 2.158431 1.089558 2.156136 9 H 3.391150 3.878130 3.417679 2.156138 1.089558 10 H 2.158574 3.434832 3.917113 3.417321 2.167269 11 C 2.442777 1.495541 2.563981 3.810492 4.262401 12 H 3.356716 2.178897 2.758649 4.098936 4.814292 13 H 3.009122 2.178914 3.182783 4.449749 4.900236 14 C 1.495535 2.442774 3.738132 4.262370 3.810466 15 H 2.178914 3.009154 4.321330 4.900251 4.449736 16 H 2.178893 3.356704 4.532395 4.814230 4.098891 17 S 2.514594 2.514584 3.773045 4.685390 4.685407 18 O 3.764319 3.764353 5.053337 6.060901 6.060888 19 O 3.008228 3.008161 3.934408 4.644247 4.644312 6 7 8 9 10 6 C 0.000000 7 H 3.917113 0.000000 8 H 3.417673 2.487232 0.000000 9 H 2.158431 4.313801 2.481963 0.000000 10 H 1.088049 5.005125 4.313799 2.487237 0.000000 11 C 3.738149 2.833691 4.701583 5.347594 4.595778 12 H 4.532440 2.633693 4.815124 5.876354 5.460467 13 H 4.321291 3.340151 5.321056 5.984047 5.125557 14 C 2.563959 4.595768 5.347560 4.701556 2.833664 15 H 3.182748 5.125618 5.984067 5.321031 3.340076 16 H 2.758627 5.460425 5.876283 4.815080 2.633681 17 S 3.773072 4.306615 5.676122 5.676148 4.306650 18 O 5.053292 5.465378 7.051496 7.051477 5.465297 19 O 3.934542 4.447251 5.524884 5.524986 4.447455 11 12 13 14 15 11 C 0.000000 12 H 1.104235 0.000000 13 H 1.105004 1.745817 0.000000 14 C 2.615599 3.629895 3.019941 0.000000 15 H 3.019943 4.105259 3.019962 1.105007 0.000000 16 H 3.629897 4.571347 4.105261 1.104235 1.745812 17 S 1.791317 2.457742 2.448916 1.791314 2.448897 18 O 2.684675 3.201798 2.870432 2.684582 2.870300 19 O 2.641711 2.901893 3.590861 2.641788 3.590915 16 17 18 19 16 H 0.000000 17 S 2.457745 0.000000 18 O 3.201672 1.442111 0.000000 19 O 2.902024 1.445673 2.484901 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4334613 0.7379203 0.6608036 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4249072062 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.885724650258E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-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 0.000204163 -0.000003092 0.001663588 2 6 0.000204161 0.000002156 0.001662923 3 6 0.000691430 -0.000051228 0.000002921 4 6 0.001445381 0.000008905 -0.002201054 5 6 0.001445545 -0.000007788 -0.002200487 6 6 0.000691941 0.000051365 0.000004330 7 1 0.000055279 -0.000004431 0.000008218 8 1 0.000156243 -0.000006070 -0.000341512 9 1 0.000156281 0.000006214 -0.000341430 10 1 0.000055384 0.000004444 0.000008440 11 6 0.000273706 0.000248052 0.001959981 12 1 0.000027494 -0.000034914 0.000257586 13 1 0.000072679 0.000135965 0.000186085 14 6 0.000273465 -0.000249098 0.001960713 15 1 0.000072698 -0.000136145 0.000186193 16 1 0.000027483 0.000034911 0.000257745 17 16 -0.001900900 -0.000000280 -0.000048262 18 8 0.000303708 0.000003909 -0.003470215 19 8 -0.004256141 -0.000002877 0.000444237 ------------------------------------------------------------------- Cartesian Forces: Max 0.004256141 RMS 0.001051380 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 = 0.003530070 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 = 8.05719 # 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 0.687477 -0.713128 -0.442094 2 6 0 0.687550 0.713035 -0.442117 3 6 0 1.840145 1.414298 -0.110229 4 6 0 2.985510 0.697195 0.271507 5 6 0 2.985446 -0.697536 0.271490 6 6 0 1.840004 -1.414516 -0.110238 7 1 0 1.847349 2.502329 -0.106638 8 1 0 3.876768 1.240812 0.583380 9 1 0 3.876656 -1.241244 0.583340 10 1 0 1.847092 -2.502548 -0.106658 11 6 0 -0.675582 1.308949 -0.594037 12 1 0 -0.778979 2.284189 -0.086215 13 1 0 -0.939262 1.517816 -1.646707 14 6 0 -0.675718 -1.308909 -0.593922 15 1 0 -0.939457 -1.517845 -1.646565 16 1 0 -0.779204 -2.284095 -0.086014 17 16 0 -1.655825 0.000101 0.136110 18 8 0 -3.007271 0.000071 -0.367585 19 8 0 -1.446111 0.000223 1.566447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426164 0.000000 3 C 2.442278 1.389387 0.000000 4 C 2.789121 2.406269 1.404214 0.000000 5 C 2.406265 2.789135 2.432543 1.394731 0.000000 6 C 1.389386 2.442288 2.828814 2.432538 1.404213 7 H 3.434676 2.158530 1.088061 2.167236 3.417218 8 H 3.878280 3.391357 2.158476 1.089552 2.156136 9 H 3.391354 3.878294 3.417647 2.156137 1.089552 10 H 2.158529 3.434683 3.916854 3.417215 2.167236 11 C 2.443320 1.495434 2.563992 3.811431 4.263596 12 H 3.355750 2.178508 2.759910 4.100963 4.815551 13 H 3.012388 2.178354 3.177513 4.444862 4.898020 14 C 1.495429 2.443318 3.738902 4.263569 3.811409 15 H 2.178355 3.012420 4.322497 4.898037 4.444851 16 H 2.178505 3.355736 4.532073 4.815495 4.100923 17 S 2.516760 2.516749 3.779212 4.695345 4.695362 18 O 3.763690 3.763718 5.056057 6.066947 6.066937 19 O 3.015842 3.015781 3.950991 4.669251 4.669312 6 7 8 9 10 6 C 0.000000 7 H 3.916854 0.000000 8 H 3.417642 2.487185 0.000000 9 H 2.158477 4.313756 2.482056 0.000000 10 H 1.088061 5.004877 4.313754 2.487190 0.000000 11 C 3.738918 2.833178 4.702642 5.349072 4.596623 12 H 4.532116 2.635451 4.817985 5.878088 5.459810 13 H 4.322457 3.332609 5.314524 5.981520 5.128240 14 C 2.563974 4.596613 5.349042 4.702620 2.833156 15 H 3.177480 5.128300 5.981543 5.314501 3.332538 16 H 2.759892 5.459768 5.878021 4.817946 2.635447 17 S 3.779240 4.311879 5.687618 5.687644 4.311916 18 O 5.056022 5.467790 7.059303 7.059289 5.467726 19 O 3.951115 4.461684 5.553244 5.553339 4.461875 11 12 13 14 15 11 C 0.000000 12 H 1.104385 0.000000 13 H 1.105109 1.745896 0.000000 14 C 2.617859 3.630260 3.027901 0.000000 15 H 3.027905 4.112896 3.035661 1.105111 0.000000 16 H 3.630261 4.568285 4.112895 1.104385 1.745892 17 S 1.790830 2.456694 2.448542 1.790828 2.448525 18 O 2.683508 3.203381 2.866420 2.683429 2.866307 19 O 2.640866 2.897043 3.589477 2.640932 3.589523 16 17 18 19 16 H 0.000000 17 S 2.456696 0.000000 18 O 3.203276 1.442260 0.000000 19 O 2.897154 1.445630 2.485498 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4379106 0.7358255 0.6586393 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3148023058 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.891067733594E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.25D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=5.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.40D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.82D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.04D-09 Max=4.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000219088 -0.000000891 0.001580861 2 6 0.000219106 0.000000158 0.001580273 3 6 0.000681809 -0.000050319 -0.000030118 4 6 0.001376106 0.000009546 -0.002124002 5 6 0.001376184 -0.000008656 -0.002123403 6 6 0.000682155 0.000050435 -0.000028753 7 1 0.000055084 -0.000004319 0.000003449 8 1 0.000147199 -0.000005737 -0.000327330 9 1 0.000147222 0.000005849 -0.000327239 10 1 0.000055160 0.000004331 0.000003662 11 6 0.000276516 0.000221293 0.001905368 12 1 0.000028039 -0.000034462 0.000247620 13 1 0.000068361 0.000127345 0.000180941 14 6 0.000276308 -0.000222096 0.001905895 15 1 0.000068378 -0.000127482 0.000181023 16 1 0.000028026 0.000034462 0.000247739 17 16 -0.001814324 -0.000000234 0.000032945 18 8 0.000361210 0.000003249 -0.003365479 19 8 -0.004251626 -0.000002471 0.000456548 ------------------------------------------------------------------- Cartesian Forces: Max 0.004251626 RMS 0.001024983 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 = 0.003484952 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 = 8.30149 # 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 0.688502 -0.713074 -0.434298 2 6 0 0.688576 0.712978 -0.434323 3 6 0 1.843511 1.414161 -0.110475 4 6 0 2.992367 0.697179 0.260949 5 6 0 2.992303 -0.697515 0.260935 6 6 0 1.843371 -1.414379 -0.110477 7 1 0 1.850621 2.502202 -0.106561 8 1 0 3.886477 1.240862 0.564409 9 1 0 3.886366 -1.241288 0.564374 10 1 0 1.850368 -2.502421 -0.106569 11 6 0 -0.674143 1.310000 -0.584491 12 1 0 -0.777273 2.282600 -0.071271 13 1 0 -0.935380 1.525446 -1.636564 14 6 0 -0.674280 -1.309963 -0.584373 15 1 0 -0.935574 -1.525482 -1.636419 16 1 0 -0.777498 -2.282507 -0.071063 17 16 0 -1.659147 0.000101 0.136208 18 8 0 -3.005932 0.000082 -0.380244 19 8 0 -1.462189 0.000214 1.568310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426052 0.000000 3 C 2.442137 1.389392 0.000000 4 C 2.789260 2.406472 1.404239 0.000000 5 C 2.406468 2.789272 2.432456 1.394695 0.000000 6 C 1.389392 2.442146 2.828539 2.432452 1.404238 7 H 3.434521 2.158495 1.088072 2.167200 3.417117 8 H 3.878443 3.391563 2.158520 1.089547 2.156142 9 H 3.391561 3.878455 3.417613 2.156144 1.089546 10 H 2.158495 3.434527 3.916590 3.417114 2.167201 11 C 2.443806 1.495322 2.564005 3.812297 4.264703 12 H 3.354751 2.178126 2.761201 4.102940 4.816758 13 H 3.015528 2.177779 3.172313 4.440020 4.895790 14 C 1.495318 2.443805 3.739613 4.264679 3.812279 15 H 2.177780 3.015560 4.323577 4.895809 4.440011 16 H 2.178122 3.354737 4.531732 4.816705 4.102904 17 S 2.519038 2.519028 3.785371 4.705110 4.705126 18 O 3.763025 3.763048 5.058606 6.072616 6.072608 19 O 3.024019 3.023964 3.968024 4.694467 4.694524 6 7 8 9 10 6 C 0.000000 7 H 3.916590 0.000000 8 H 3.417609 2.487145 0.000000 9 H 2.158520 4.313714 2.482150 0.000000 10 H 1.088072 5.004623 4.313713 2.487148 0.000000 11 C 3.739626 2.832701 4.703616 5.350439 4.597403 12 H 4.531773 2.637290 4.820775 5.879741 5.459137 13 H 4.323537 3.325171 5.308067 5.978978 5.130788 14 C 2.563991 4.597395 5.350412 4.703597 2.832684 15 H 3.172283 5.130847 5.979003 5.308046 3.325105 16 H 2.761188 5.459095 5.879678 4.820741 2.637291 17 S 3.785398 4.317166 5.698841 5.698867 4.317204 18 O 5.058578 5.470066 7.066626 7.066616 5.470015 19 O 3.968139 4.476589 5.581689 5.581778 4.476766 11 12 13 14 15 11 C 0.000000 12 H 1.104528 0.000000 13 H 1.105224 1.745974 0.000000 14 C 2.619963 3.630481 3.035593 0.000000 15 H 3.035599 4.120224 3.050928 1.105225 0.000000 16 H 3.630482 4.565108 4.120222 1.104528 1.745970 17 S 1.790384 2.455719 2.448108 1.790382 2.448094 18 O 2.682320 3.205039 2.862212 2.682254 2.862115 19 O 2.640285 2.892512 3.588186 2.640343 3.588225 16 17 18 19 16 H 0.000000 17 S 2.455721 0.000000 18 O 3.204953 1.442412 0.000000 19 O 2.892605 1.445583 2.485962 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4421256 0.7337333 0.6565114 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2036345178 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.896263348440E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-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 0.000227746 0.000000702 0.001507497 2 6 0.000227779 -0.000001267 0.001506986 3 6 0.000667155 -0.000049405 -0.000057068 4 6 0.001308070 0.000010044 -0.002051976 5 6 0.001308079 -0.000009346 -0.002051355 6 6 0.000667368 0.000049501 -0.000055754 7 1 0.000054335 -0.000004216 -0.000000479 8 1 0.000138566 -0.000005460 -0.000314309 9 1 0.000138579 0.000005546 -0.000314212 10 1 0.000054387 0.000004225 -0.000000275 11 6 0.000276172 0.000203176 0.001859782 12 1 0.000028510 -0.000034443 0.000240104 13 1 0.000064435 0.000121382 0.000177238 14 6 0.000275991 -0.000203776 0.001860138 15 1 0.000064451 -0.000121483 0.000177297 16 1 0.000028496 0.000034445 0.000240188 17 16 -0.001730806 -0.000000197 0.000091311 18 8 0.000415216 0.000002685 -0.003267747 19 8 -0.004214528 -0.000002114 0.000452632 ------------------------------------------------------------------- Cartesian Forces: Max 0.004214528 RMS 0.000998488 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 = 0.003480677 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 = 8.54580 # 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 0.689591 -0.713013 -0.426642 2 6 0 0.689664 0.712914 -0.426669 3 6 0 1.846890 1.414022 -0.110852 4 6 0 2.999068 0.697167 0.250454 5 6 0 2.999004 -0.697500 0.250444 6 6 0 1.846751 -1.414239 -0.110847 7 1 0 1.853930 2.502074 -0.106701 8 1 0 3.895896 1.240912 0.545649 9 1 0 3.895785 -1.241333 0.545620 10 1 0 1.853679 -2.502292 -0.106696 11 6 0 -0.672670 1.311003 -0.574897 12 1 0 -0.775494 2.280948 -0.056320 13 1 0 -0.931614 1.532980 -1.626307 14 6 0 -0.672808 -1.310969 -0.574778 15 1 0 -0.931807 -1.533021 -1.626160 16 1 0 -0.775720 -2.280855 -0.056108 17 16 0 -1.662401 0.000100 0.136403 18 8 0 -3.004355 0.000091 -0.392894 19 8 0 -1.478532 0.000206 1.570197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425927 0.000000 3 C 2.441995 1.389412 0.000000 4 C 2.789399 2.406675 1.404256 0.000000 5 C 2.406672 2.789408 2.432370 1.394667 0.000000 6 C 1.389411 2.442002 2.828261 2.432367 1.404255 7 H 3.434360 2.158469 1.088083 2.167161 3.417019 8 H 3.878603 3.391771 2.158561 1.089541 2.156155 9 H 3.391769 3.878613 3.417577 2.156156 1.089541 10 H 2.158469 3.434365 3.916322 3.417017 2.167162 11 C 2.444254 1.495205 2.564008 3.813090 4.265731 12 H 3.353716 2.177746 2.762505 4.104849 4.817892 13 H 3.018607 2.177196 3.167151 4.435208 4.893566 14 C 1.495202 2.444253 3.740279 4.265711 3.813075 15 H 2.177198 3.018638 4.324625 4.893587 4.435201 16 H 2.177742 3.353702 4.531357 4.817844 4.104817 17 S 2.521392 2.521381 3.791495 4.714679 4.714694 18 O 3.762299 3.762318 5.060961 6.077902 6.077897 19 O 3.032623 3.032573 3.985377 4.719785 4.719837 6 7 8 9 10 6 C 0.000000 7 H 3.916322 0.000000 8 H 3.417574 2.487110 0.000000 9 H 2.158561 4.313674 2.482245 0.000000 10 H 1.088083 5.004366 4.313673 2.487113 0.000000 11 C 3.740291 2.832237 4.704502 5.351707 4.598138 12 H 4.531396 2.639187 4.823477 5.881296 5.458431 13 H 4.324585 3.317771 5.301656 5.976442 5.133273 14 C 2.563996 4.598130 5.351683 4.704486 2.832224 15 H 3.167123 5.133331 5.976469 5.301637 3.317709 16 H 2.762494 5.458391 5.881237 4.823447 2.639192 17 S 3.791522 4.322448 5.709795 5.709820 4.322486 18 O 5.060940 5.472180 7.073469 7.073463 5.472141 19 O 3.985482 4.491840 5.610127 5.610210 4.492004 11 12 13 14 15 11 C 0.000000 12 H 1.104666 0.000000 13 H 1.105346 1.746050 0.000000 14 C 2.621972 3.630594 3.043146 0.000000 15 H 3.043153 4.127371 3.066001 1.105347 0.000000 16 H 3.630593 4.561803 4.127368 1.104666 1.746047 17 S 1.789966 2.454793 2.447634 1.789965 2.447623 18 O 2.681113 3.206776 2.857851 2.681058 2.857767 19 O 2.639892 2.888183 3.586942 2.639941 3.586975 16 17 18 19 16 H 0.000000 17 S 2.454795 0.000000 18 O 3.206704 1.442565 0.000000 19 O 2.888261 1.445536 2.486335 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4461359 0.7316573 0.6544232 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0923782573 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.901315619275E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.77D-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 0.000232021 0.000001839 0.001441421 2 6 0.000232065 -0.000002266 0.001440972 3 6 0.000649063 -0.000048497 -0.000078765 4 6 0.001241907 0.000010451 -0.001984189 5 6 0.001241863 -0.000009913 -0.001983560 6 6 0.000649173 0.000048575 -0.000077513 7 1 0.000053181 -0.000004120 -0.000003655 8 1 0.000130341 -0.000005231 -0.000302275 9 1 0.000130346 0.000005295 -0.000302174 10 1 0.000053214 0.000004128 -0.000003461 11 6 0.000273638 0.000190674 0.001819688 12 1 0.000028872 -0.000034710 0.000234117 13 1 0.000060856 0.000117118 0.000174430 14 6 0.000273481 -0.000191108 0.001819901 15 1 0.000060871 -0.000117188 0.000174470 16 1 0.000028857 0.000034713 0.000234170 17 16 -0.001650392 -0.000000165 0.000133091 18 8 0.000465510 0.000002206 -0.003174296 19 8 -0.004154867 -0.000001802 0.000437628 ------------------------------------------------------------------- Cartesian Forces: Max 0.004154867 RMS 0.000971924 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 = 0.003507567 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 = 8.79011 # 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 0.690726 -0.712946 -0.419104 2 6 0 0.690799 0.712845 -0.419134 3 6 0 1.850266 1.413881 -0.111342 4 6 0 3.005610 0.697158 0.240011 5 6 0 3.005546 -0.697489 0.240005 6 6 0 1.850127 -1.414098 -0.111331 7 1 0 1.857254 2.501944 -0.107025 8 1 0 3.905035 1.240961 0.527070 9 1 0 3.904924 -1.241378 0.527048 10 1 0 1.857005 -2.502161 -0.107008 11 6 0 -0.671174 1.311980 -0.565236 12 1 0 -0.773647 2.279226 -0.041289 13 1 0 -0.927956 1.540496 -1.615908 14 6 0 -0.671312 -1.311947 -0.565116 15 1 0 -0.928148 -1.540541 -1.615759 16 1 0 -0.773874 -2.279133 -0.041074 17 16 0 -1.665587 0.000100 0.136672 18 8 0 -3.002542 0.000099 -0.405537 19 8 0 -1.495069 0.000200 1.572068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425791 0.000000 3 C 2.441853 1.389442 0.000000 4 C 2.789537 2.406879 1.404266 0.000000 5 C 2.406877 2.789544 2.432283 1.394647 0.000000 6 C 1.389442 2.441858 2.827980 2.432280 1.404265 7 H 3.434195 2.158449 1.088093 2.167119 3.416924 8 H 3.878760 3.391979 2.158599 1.089537 2.156172 9 H 3.391977 3.878768 3.417538 2.156172 1.089537 10 H 2.158449 3.434199 3.916051 3.416923 2.167120 11 C 2.444678 1.495085 2.563993 3.813813 4.266690 12 H 3.352644 2.177365 2.763810 4.106684 4.818947 13 H 3.021667 2.176613 3.162004 4.430417 4.891362 14 C 1.495082 2.444677 3.740910 4.266673 3.813800 15 H 2.176615 3.021697 4.325676 4.891384 4.430412 16 H 2.177361 3.352630 4.530938 4.818902 4.106656 17 S 2.523794 2.523784 3.797567 4.724051 4.724065 18 O 3.761495 3.761511 5.063110 6.082805 6.082802 19 O 3.041552 3.041507 4.002952 4.745128 4.745176 6 7 8 9 10 6 C 0.000000 7 H 3.916051 0.000000 8 H 3.417535 2.487079 0.000000 9 H 2.158599 4.313637 2.482339 0.000000 10 H 1.088093 5.004105 4.313636 2.487081 0.000000 11 C 3.740921 2.831770 4.705302 5.352886 4.598840 12 H 4.530975 2.641130 4.826085 5.882744 5.457683 13 H 4.325636 3.310364 5.295270 5.973928 5.135743 14 C 2.563984 4.598833 5.352866 4.705288 2.831759 15 H 3.161978 5.135799 5.973955 5.295253 3.310305 16 H 2.763802 5.457644 5.882690 4.826059 2.641139 17 S 3.797593 4.327704 5.720488 5.720512 4.327742 18 O 5.063093 5.474117 7.079839 7.079835 5.474087 19 O 4.003049 4.507344 5.638496 5.638572 4.507494 11 12 13 14 15 11 C 0.000000 12 H 1.104802 0.000000 13 H 1.105472 1.746127 0.000000 14 C 2.623927 3.630618 3.050649 0.000000 15 H 3.050657 4.134422 3.081037 1.105473 0.000000 16 H 3.630617 4.558358 4.134417 1.104802 1.746125 17 S 1.789570 2.453903 2.447133 1.789569 2.447123 18 O 2.679890 3.208593 2.853371 2.679844 2.853300 19 O 2.639629 2.883978 3.585711 2.639671 3.585739 16 17 18 19 16 H 0.000000 17 S 2.453905 0.000000 18 O 3.208535 1.442720 0.000000 19 O 2.884043 1.445489 2.486645 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4499647 0.7296065 0.6523768 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9817090157 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.906227622440E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.78D-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 0.000233246 0.000002610 0.001381112 2 6 0.000233297 -0.000002921 0.001380719 3 6 0.000628667 -0.000047599 -0.000096041 4 6 0.001177971 0.000010767 -0.001919960 5 6 0.001177891 -0.000010364 -0.001919332 6 6 0.000628699 0.000047659 -0.000094853 7 1 0.000051740 -0.000004032 -0.000006185 8 1 0.000122512 -0.000005041 -0.000291075 9 1 0.000122510 0.000005087 -0.000290973 10 1 0.000051758 0.000004038 -0.000006003 11 6 0.000269587 0.000181751 0.001782765 12 1 0.000029112 -0.000035163 0.000229039 13 1 0.000057584 0.000113907 0.000172153 14 6 0.000269451 -0.000182048 0.001782857 15 1 0.000057597 -0.000113951 0.000172178 16 1 0.000029097 0.000035167 0.000229068 17 16 -0.001573061 -0.000000138 0.000162796 18 8 0.000512033 0.000001803 -0.003083418 19 8 -0.004079694 -0.000001531 0.000415155 ------------------------------------------------------------------- Cartesian Forces: Max 0.004079694 RMS 0.000945371 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 = 0.003557284 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 = 9.03441 # 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 0.691895 -0.712874 -0.411666 2 6 0 0.691969 0.712772 -0.411698 3 6 0 1.853625 1.413740 -0.111929 4 6 0 3.011995 0.697152 0.229613 5 6 0 3.011930 -0.697481 0.229610 6 6 0 1.853486 -1.413957 -0.111912 7 1 0 1.860575 2.501813 -0.107506 8 1 0 3.913904 1.241010 0.508646 9 1 0 3.913791 -1.241424 0.508631 10 1 0 1.860326 -2.502030 -0.107477 11 6 0 -0.669659 1.312942 -0.555496 12 1 0 -0.771738 2.277429 -0.026132 13 1 0 -0.924397 1.548045 -1.605348 14 6 0 -0.669799 -1.312911 -0.555376 15 1 0 -0.924589 -1.548093 -1.605199 16 1 0 -0.771966 -2.277336 -0.025916 17 16 0 -1.668707 0.000100 0.137000 18 8 0 -3.000497 0.000106 -0.418177 19 8 0 -1.511749 0.000194 1.573897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425646 0.000000 3 C 2.441710 1.389483 0.000000 4 C 2.789673 2.407082 1.404269 0.000000 5 C 2.407080 2.789679 2.432195 1.394633 0.000000 6 C 1.389483 2.441714 2.827697 2.432193 1.404268 7 H 3.434027 2.158435 1.088104 2.167075 3.416833 8 H 3.878915 3.392187 2.158634 1.089532 2.156192 9 H 3.392186 3.878921 3.417496 2.156193 1.089532 10 H 2.158435 3.434030 3.915778 3.416831 2.167075 11 C 2.445086 1.494962 2.563957 3.814468 4.267586 12 H 3.351532 2.176982 2.765113 4.108444 4.819921 13 H 3.024737 2.176033 3.156857 4.425639 4.889185 14 C 1.494960 2.445086 3.741515 4.267571 3.814457 15 H 2.176035 3.024766 4.326751 4.889208 4.425635 16 H 2.176978 3.351519 4.530471 4.819879 4.108419 17 S 2.526225 2.526215 3.803573 4.733226 4.733240 18 O 3.760604 3.760616 5.065041 6.087328 6.087326 19 O 3.050733 3.050693 4.020680 4.770441 4.770486 6 7 8 9 10 6 C 0.000000 7 H 3.915778 0.000000 8 H 3.417494 2.487052 0.000000 9 H 2.158634 4.313600 2.482434 0.000000 10 H 1.088104 5.003842 4.313599 2.487054 0.000000 11 C 3.741524 2.831289 4.706020 5.353987 4.599517 12 H 4.530506 2.643112 4.828601 5.884087 5.456886 13 H 4.326713 3.302920 5.288894 5.971442 5.138230 14 C 2.563949 4.599510 5.353969 4.706009 2.831280 15 H 3.156833 5.138284 5.971469 5.288879 3.302865 16 H 2.765107 5.456848 5.884037 4.828579 2.643124 17 S 3.803598 4.332919 5.730927 5.730950 4.332955 18 O 5.065029 5.475863 7.085745 7.085743 5.475839 19 O 4.020768 4.523028 5.666753 5.666824 4.523166 11 12 13 14 15 11 C 0.000000 12 H 1.104935 0.000000 13 H 1.105601 1.746204 0.000000 14 C 2.625853 3.630569 3.058158 0.000000 15 H 3.058167 4.141429 3.096138 1.105602 0.000000 16 H 3.630567 4.554765 4.141423 1.104935 1.746202 17 S 1.789190 2.453038 2.446612 1.789190 2.446604 18 O 2.678656 3.210493 2.848803 2.678617 2.848742 19 O 2.639457 2.879845 3.584470 2.639494 3.584494 16 17 18 19 16 H 0.000000 17 S 2.453039 0.000000 18 O 3.210445 1.442874 0.000000 19 O 2.879900 1.445443 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): 2.4536301 0.7275868 0.6503733 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8720935525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.911001897244E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-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 0.000232338 0.000003102 0.001325438 2 6 0.000232395 -0.000003320 0.001325094 3 6 0.000606814 -0.000046706 -0.000109640 4 6 0.001116418 0.000011017 -0.001858720 5 6 0.001116312 -0.000010725 -0.001858104 6 6 0.000606789 0.000046752 -0.000108519 7 1 0.000050104 -0.000003948 -0.000008176 8 1 0.000115059 -0.000004885 -0.000280578 9 1 0.000115054 0.000004915 -0.000280477 10 1 0.000050110 0.000003953 -0.000008005 11 6 0.000264485 0.000175051 0.001747521 12 1 0.000029230 -0.000035733 0.000224470 13 1 0.000054582 0.000111320 0.000170172 14 6 0.000264368 -0.000175237 0.001747521 15 1 0.000054594 -0.000111343 0.000170184 16 1 0.000029214 0.000035737 0.000224479 17 16 -0.001498747 -0.000000115 0.000183673 18 8 0.000554824 0.000001464 -0.002994089 19 8 -0.003993945 -0.000001298 0.000387754 ------------------------------------------------------------------- Cartesian Forces: Max 0.003993945 RMS 0.000918918 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 = 0.003629248 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 = 9.27872 # 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 0.693090 -0.712799 -0.404316 2 6 0 0.693164 0.712695 -0.404349 3 6 0 1.856958 1.413598 -0.112601 4 6 0 3.018223 0.697149 0.219250 5 6 0 3.018158 -0.697476 0.219250 6 6 0 1.856818 -1.413814 -0.112578 7 1 0 1.863881 2.501681 -0.108119 8 1 0 3.922512 1.241058 0.490354 9 1 0 3.922398 -1.241470 0.490345 10 1 0 1.863631 -2.501898 -0.108079 11 6 0 -0.668132 1.313898 -0.545670 12 1 0 -0.769771 2.275553 -0.010821 13 1 0 -0.920931 1.555661 -1.594616 14 6 0 -0.668271 -1.313868 -0.545550 15 1 0 -0.921121 -1.555709 -1.594466 16 1 0 -0.770001 -2.275460 -0.010605 17 16 0 -1.671762 0.000100 0.137374 18 8 0 -2.998220 0.000112 -0.430811 19 8 0 -1.528537 0.000189 1.575661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425494 0.000000 3 C 2.441567 1.389532 0.000000 4 C 2.789809 2.407285 1.404265 0.000000 5 C 2.407283 2.789814 2.432107 1.394625 0.000000 6 C 1.389531 2.441570 2.827412 2.432106 1.404265 7 H 3.433855 2.158425 1.088114 2.167028 3.416743 8 H 3.879066 3.392396 2.158666 1.089528 2.156216 9 H 3.392395 3.879071 3.417451 2.156216 1.089528 10 H 2.158425 3.433858 3.915504 3.416742 2.167029 11 C 2.445487 1.494838 2.563896 3.815061 4.268426 12 H 3.350381 2.176596 2.766411 4.110133 4.820814 13 H 3.027835 2.175460 3.151700 4.420869 4.887040 14 C 1.494836 2.445486 3.742098 4.268413 3.815052 15 H 2.175462 3.027863 4.327867 4.887062 4.420866 16 H 2.176592 3.350367 4.529952 4.820776 4.110111 17 S 2.528670 2.528662 3.809505 4.742208 4.742221 18 O 3.759616 3.759626 5.066750 6.091472 6.091471 19 O 3.060111 3.060075 4.038505 4.795689 4.795729 6 7 8 9 10 6 C 0.000000 7 H 3.915504 0.000000 8 H 3.417450 2.487027 0.000000 9 H 2.158666 4.313563 2.482527 0.000000 10 H 1.088114 5.003578 4.313563 2.487028 0.000000 11 C 3.742106 2.830788 4.706661 5.355016 4.600175 12 H 4.529985 2.645132 4.831033 5.885327 5.456034 13 H 4.327829 3.295421 5.282519 5.968989 5.140754 14 C 2.563890 4.600169 5.355001 4.706651 2.830782 15 H 3.151678 5.140805 5.969017 5.282506 3.295371 16 H 2.766407 5.455998 5.885281 4.831014 2.645145 17 S 3.809528 4.338080 5.741121 5.741142 4.338115 18 O 5.066740 5.477408 7.091193 7.091193 5.477391 19 O 4.038587 4.538840 5.694873 5.694938 4.538967 11 12 13 14 15 11 C 0.000000 12 H 1.105068 0.000000 13 H 1.105733 1.746282 0.000000 14 C 2.627766 3.630452 3.065709 0.000000 15 H 3.065718 4.148423 3.111370 1.105733 0.000000 16 H 3.630450 4.551014 4.148417 1.105068 1.746281 17 S 1.788823 2.452190 2.446080 1.788823 2.446073 18 O 2.677413 3.212477 2.844171 2.677381 2.844119 19 O 2.639351 2.875749 3.583202 2.639382 3.583222 16 17 18 19 16 H 0.000000 17 S 2.452192 0.000000 18 O 3.212439 1.443027 0.000000 19 O 2.875795 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): 2.4571467 0.7256021 0.6484130 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7638535867 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.915640701381E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.30D-04 Max=6.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.98D-06 Max=8.54D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.23D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 13 RMS=1.63D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.90D-09 Max=3.94D-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 0.000229931 0.000003381 0.001273537 2 6 0.000229989 -0.000003525 0.001273239 3 6 0.000584116 -0.000045819 -0.000120210 4 6 0.001057286 0.000011217 -0.001800001 5 6 0.001057164 -0.000011017 -0.001799406 6 6 0.000584047 0.000045854 -0.000119158 7 1 0.000048337 -0.000003869 -0.000009721 8 1 0.000107963 -0.000004754 -0.000270671 9 1 0.000107954 0.000004772 -0.000270571 10 1 0.000048335 0.000003872 -0.000009561 11 6 0.000258667 0.000169689 0.001713040 12 1 0.000029231 -0.000036370 0.000220153 13 1 0.000051817 0.000109080 0.000168334 14 6 0.000258562 -0.000169786 0.001712969 15 1 0.000051828 -0.000109087 0.000168334 16 1 0.000029217 0.000036373 0.000220146 17 16 -0.001427355 -0.000000094 0.000198062 18 8 0.000593980 0.000001181 -0.002905733 19 8 -0.003901071 -0.000001098 0.000357220 ------------------------------------------------------------------- Cartesian Forces: Max 0.003901071 RMS 0.000892642 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 = 0.003718565 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 = 9.52303 # 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 0.694304 -0.712721 -0.397040 2 6 0 0.694378 0.712616 -0.397075 3 6 0 1.860257 1.413455 -0.113345 4 6 0 3.024297 0.697148 0.208917 5 6 0 3.024231 -0.697474 0.208920 6 6 0 1.860117 -1.413672 -0.113316 7 1 0 1.867160 2.501548 -0.108844 8 1 0 3.930868 1.241104 0.472173 9 1 0 3.930753 -1.241515 0.472171 10 1 0 1.866910 -2.501765 -0.108794 11 6 0 -0.666594 1.314854 -0.535754 12 1 0 -0.767753 2.273596 0.004660 13 1 0 -0.917548 1.563361 -1.583706 14 6 0 -0.666734 -1.314824 -0.535634 15 1 0 -0.917739 -1.563410 -1.583556 16 1 0 -0.767984 -2.273503 0.004875 17 16 0 -1.674751 0.000099 0.137784 18 8 0 -2.995716 0.000116 -0.443437 19 8 0 -1.545404 0.000184 1.577345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425337 0.000000 3 C 2.441425 1.389588 0.000000 4 C 2.789943 2.407486 1.404257 0.000000 5 C 2.407485 2.789947 2.432019 1.394622 0.000000 6 C 1.389587 2.441428 2.827127 2.432017 1.404257 7 H 3.433682 2.158419 1.088124 2.166979 3.416655 8 H 3.879215 3.392604 2.158695 1.089524 2.156242 9 H 3.392603 3.879220 3.417404 2.156242 1.089524 10 H 2.158419 3.433684 3.915229 3.416655 2.166979 11 C 2.445882 1.494712 2.563811 3.815596 4.269215 12 H 3.349188 2.176207 2.767708 4.111758 4.821631 13 H 3.030972 2.174894 3.146528 4.416103 4.884927 14 C 1.494711 2.445882 3.742663 4.269204 3.815588 15 H 2.174896 3.030998 4.329031 4.884949 4.416100 16 H 2.176203 3.349175 4.529380 4.821596 4.111738 17 S 2.531120 2.531112 3.815354 4.750999 4.751011 18 O 3.758528 3.758537 5.068231 6.095242 6.095242 19 O 3.069645 3.069612 4.056390 4.820843 4.820880 6 7 8 9 10 6 C 0.000000 7 H 3.915229 0.000000 8 H 3.417403 2.487004 0.000000 9 H 2.158695 4.313528 2.482620 0.000000 10 H 1.088124 5.003313 4.313527 2.487006 0.000000 11 C 3.742669 2.830266 4.707230 5.355981 4.600817 12 H 4.529411 2.647189 4.833389 5.886470 5.455125 13 H 4.328995 3.287859 5.276138 5.966572 5.143328 14 C 2.563806 4.600811 5.355968 4.707222 2.830261 15 H 3.146508 5.143376 5.966599 5.276126 3.287811 16 H 2.767705 5.455092 5.886428 4.833372 2.647204 17 S 3.815376 4.343179 5.751076 5.751096 4.343212 18 O 5.068224 5.478748 7.096193 7.096193 5.478734 19 O 4.056464 4.554739 5.722835 5.722895 4.554855 11 12 13 14 15 11 C 0.000000 12 H 1.105200 0.000000 13 H 1.105865 1.746361 0.000000 14 C 2.629678 3.630273 3.073322 0.000000 15 H 3.073331 4.155423 3.126771 1.105866 0.000000 16 H 3.630270 4.547098 4.155416 1.105200 1.746360 17 S 1.788467 2.451357 2.445541 1.788467 2.445535 18 O 2.676166 3.214548 2.839494 2.676140 2.839450 19 O 2.639289 2.871668 3.581894 2.639316 3.581911 16 17 18 19 16 H 0.000000 17 S 2.451359 0.000000 18 O 3.214517 1.443179 0.000000 19 O 2.871706 1.445360 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): 2.4605258 0.7236547 0.6464960 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6572101193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.920146140200E-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 0.000226465 0.000003508 0.001224751 2 6 0.000226523 -0.000003592 0.001224491 3 6 0.000561017 -0.000044940 -0.000128298 4 6 0.001000535 0.000011391 -0.001743426 5 6 0.001000402 -0.000011266 -0.001742853 6 6 0.000560919 0.000044963 -0.000127315 7 1 0.000046493 -0.000003792 -0.000010906 8 1 0.000101202 -0.000004644 -0.000261262 9 1 0.000101191 0.000004652 -0.000261164 10 1 0.000046485 0.000003795 -0.000010756 11 6 0.000252355 0.000165093 0.001678774 12 1 0.000029129 -0.000037040 0.000215928 13 1 0.000049258 0.000107012 0.000166543 14 6 0.000252266 -0.000165120 0.001678647 15 1 0.000049267 -0.000107006 0.000166535 16 1 0.000029114 0.000037043 0.000215910 17 16 -0.001358775 -0.000000077 0.000207637 18 8 0.000629640 0.000000947 -0.002818061 19 8 -0.003803485 -0.000000927 0.000324824 ------------------------------------------------------------------- Cartesian Forces: Max 0.003803485 RMS 0.000866603 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 = 0.003823326 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 = 9.76734 # 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 0.695532 -0.712640 -0.389831 2 6 0 0.695606 0.712535 -0.389867 3 6 0 1.863519 1.413313 -0.114154 4 6 0 3.030219 0.697149 0.198607 5 6 0 3.030152 -0.697475 0.198614 6 6 0 1.863378 -1.413529 -0.114119 7 1 0 1.870405 2.501416 -0.109664 8 1 0 3.938980 1.241150 0.454089 9 1 0 3.938864 -1.241560 0.454093 10 1 0 1.870154 -2.501632 -0.109604 11 6 0 -0.665049 1.315811 -0.525746 12 1 0 -0.765688 2.271553 0.020319 13 1 0 -0.914245 1.571157 -1.572614 14 6 0 -0.665190 -1.315781 -0.525628 15 1 0 -0.914434 -1.571205 -1.572465 16 1 0 -0.765919 -2.271459 0.020533 17 16 0 -1.677678 0.000099 0.138222 18 8 0 -2.992987 0.000120 -0.456052 19 8 0 -1.562332 0.000181 1.578936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425175 0.000000 3 C 2.441284 1.389650 0.000000 4 C 2.790077 2.407687 1.404243 0.000000 5 C 2.407686 2.790080 2.431930 1.394624 0.000000 6 C 1.389650 2.441286 2.826841 2.431929 1.404243 7 H 3.433508 2.158416 1.088134 2.166928 3.416570 8 H 3.879362 3.392811 2.158722 1.089521 2.156270 9 H 3.392811 3.879366 3.417355 2.156270 1.089520 10 H 2.158416 3.433509 3.914953 3.416569 2.166928 11 C 2.446276 1.494586 2.563702 3.816076 4.269957 12 H 3.347953 2.175815 2.769005 4.113325 4.822377 13 H 3.034153 2.174337 3.141336 4.411339 4.882848 14 C 1.494585 2.446276 3.743211 4.269947 3.816069 15 H 2.174339 3.034178 4.330247 4.882870 4.411337 16 H 2.175811 3.347941 4.528756 4.822345 4.113308 17 S 2.533567 2.533559 3.821117 4.759602 4.759613 18 O 3.757337 3.757344 5.069482 6.098642 6.098642 19 O 3.079302 3.079273 4.074303 4.845884 4.845918 6 7 8 9 10 6 C 0.000000 7 H 3.914953 0.000000 8 H 3.417354 2.486984 0.000000 9 H 2.158722 4.313492 2.482711 0.000000 10 H 1.088134 5.003048 4.313492 2.486985 0.000000 11 C 3.743217 2.829719 4.707731 5.356887 4.601446 12 H 4.528784 2.649287 4.835679 5.887523 5.454158 13 H 4.330213 3.280225 5.269746 5.964192 5.145959 14 C 2.563698 4.601441 5.356876 4.707724 2.829715 15 H 3.141318 5.146004 5.964218 5.269735 3.280182 16 H 2.769003 5.454126 5.887484 4.835664 2.649302 17 S 3.821138 4.348209 5.760800 5.760818 4.348240 18 O 5.069477 5.479876 7.100752 7.100752 5.479866 19 O 4.074370 4.570693 5.750627 5.750682 4.570798 11 12 13 14 15 11 C 0.000000 12 H 1.105332 0.000000 13 H 1.105998 1.746442 0.000000 14 C 2.631592 3.630031 3.081010 0.000000 15 H 3.081019 4.162436 3.142362 1.105999 0.000000 16 H 3.630028 4.543012 4.162429 1.105332 1.746441 17 S 1.788119 2.450536 2.444998 1.788119 2.444993 18 O 2.674920 3.216706 2.834790 2.674897 2.834753 19 O 2.639259 2.867588 3.580538 2.639282 3.580552 16 17 18 19 16 H 0.000000 17 S 2.450537 0.000000 18 O 3.216681 1.443329 0.000000 19 O 2.867619 1.445324 2.487559 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4637770 0.7217463 0.6446220 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5523146383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.chk" B after Tr= 0.000361 0.000000 0.000188 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.924520235397E-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 0.000222292 0.000003439 0.001178571 2 6 0.000222349 -0.000003476 0.001178341 3 6 0.000537735 -0.000044065 -0.000134380 4 6 0.000946143 0.000011462 -0.001688678 5 6 0.000946006 -0.000011398 -0.001688133 6 6 0.000537618 0.000044080 -0.000133468 7 1 0.000044605 -0.000003718 -0.000011794 8 1 0.000094754 -0.000004550 -0.000252270 9 1 0.000094743 0.000004551 -0.000252178 10 1 0.000044593 0.000003719 -0.000011655 11 6 0.000245710 0.000160903 0.001644414 12 1 0.000028934 -0.000037722 0.000211703 13 1 0.000046880 0.000105005 0.000164742 14 6 0.000245631 -0.000160876 0.001644248 15 1 0.000046888 -0.000104990 0.000164728 16 1 0.000028920 0.000037725 0.000211676 17 16 -0.001292880 -0.000000061 0.000213642 18 8 0.000661961 0.000000754 -0.002730965 19 8 -0.003702883 -0.000000781 0.000291456 ------------------------------------------------------------------- Cartesian Forces: Max 0.003702883 RMS 0.000840848 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 = 0.003941832 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 = 10.01165 # 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 0.696771 -0.712557 -0.382680 2 6 0 0.696846 0.712453 -0.382718 3 6 0 1.866737 1.413170 -0.115018 4 6 0 3.035991 0.697152 0.188317 5 6 0 3.035924 -0.697477 0.188327 6 6 0 1.866595 -1.413386 -0.114977 7 1 0 1.873611 2.501283 -0.110566 8 1 0 3.946855 1.241195 0.436088 9 1 0 3.946737 -1.241605 0.436099 10 1 0 1.873359 -2.501500 -0.110496 11 6 0 -0.663498 1.316772 -0.515648 12 1 0 -0.763580 2.269422 0.036159 13 1 0 -0.911014 1.579054 -1.561340 14 6 0 -0.663639 -1.316742 -0.515531 15 1 0 -0.911202 -1.579101 -1.561192 16 1 0 -0.763812 -2.269328 0.036371 17 16 0 -1.680541 0.000099 0.138685 18 8 0 -2.990034 0.000123 -0.468651 19 8 0 -1.579304 0.000177 1.580425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425010 0.000000 3 C 2.441143 1.389717 0.000000 4 C 2.790209 2.407886 1.404225 0.000000 5 C 2.407885 2.790211 2.431840 1.394629 0.000000 6 C 1.389718 2.441145 2.826556 2.431839 1.404225 7 H 3.433332 2.158416 1.088144 2.166875 3.416486 8 H 3.879507 3.393018 2.158746 1.089517 2.156300 9 H 3.393018 3.879510 3.417303 2.156300 1.089517 10 H 2.158416 3.433333 3.914678 3.416485 2.166875 11 C 2.446669 1.494459 2.563569 3.816505 4.270656 12 H 3.346677 2.175420 2.770305 4.114842 4.823056 13 H 3.037383 2.173789 3.136123 4.406574 4.880803 14 C 1.494458 2.446669 3.743746 4.270648 3.816500 15 H 2.173791 3.037407 4.331519 4.880824 4.406573 16 H 2.175417 3.346665 4.528079 4.823027 4.114827 17 S 2.536003 2.535996 3.826789 4.768020 4.768031 18 O 3.756040 3.756046 5.070501 6.101674 6.101674 19 O 3.089059 3.089033 4.092221 4.870799 4.870830 6 7 8 9 10 6 C 0.000000 7 H 3.914678 0.000000 8 H 3.417302 2.486965 0.000000 9 H 2.158746 4.313456 2.482800 0.000000 10 H 1.088144 5.002783 4.313456 2.486965 0.000000 11 C 3.743751 2.829148 4.708170 5.357740 4.602063 12 H 4.528105 2.651427 4.837912 5.888493 5.453132 13 H 4.331486 3.272520 5.263341 5.961847 5.148650 14 C 2.563566 4.602059 5.357730 4.708165 2.829146 15 H 3.136106 5.148693 5.961872 5.263331 3.272480 16 H 2.770304 5.453102 5.888457 4.837899 2.651442 17 S 3.826808 4.353165 5.770299 5.770316 4.353193 18 O 5.070497 5.480791 7.104874 7.104875 5.480783 19 O 4.092282 4.586677 5.778240 5.778290 4.586772 11 12 13 14 15 11 C 0.000000 12 H 1.105464 0.000000 13 H 1.106132 1.746524 0.000000 14 C 2.633513 3.629727 3.088777 0.000000 15 H 3.088786 4.169466 3.158155 1.106132 0.000000 16 H 3.629724 4.538749 4.169459 1.105464 1.746523 17 S 1.787779 2.449725 2.444454 1.787780 2.444450 18 O 2.673676 3.218951 2.830074 2.673657 2.830042 19 O 2.639251 2.863500 3.579127 2.639270 3.579139 16 17 18 19 16 H 0.000000 17 S 2.449726 0.000000 18 O 3.218931 1.443478 0.000000 19 O 2.863526 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): 2.4669079 0.7198776 0.6427907 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4492708336 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.928764962028E-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=9.40D-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 0.000217559 0.000003325 0.001134582 2 6 0.000217616 -0.000003327 0.001134380 3 6 0.000514618 -0.000043198 -0.000138805 4 6 0.000893950 0.000011562 -0.001635522 5 6 0.000893814 -0.000011546 -0.001635008 6 6 0.000514492 0.000043205 -0.000137962 7 1 0.000042703 -0.000003645 -0.000012446 8 1 0.000088603 -0.000004470 -0.000243639 9 1 0.000088592 0.000004464 -0.000243552 10 1 0.000042688 0.000003646 -0.000012319 11 6 0.000238846 0.000156899 0.001609803 12 1 0.000028660 -0.000038400 0.000207424 13 1 0.000044658 0.000102997 0.000162899 14 6 0.000238778 -0.000156833 0.001609612 15 1 0.000044665 -0.000102974 0.000162880 16 1 0.000028648 0.000038402 0.000207392 17 16 -0.001229549 -0.000000048 0.000216958 18 8 0.000691112 0.000000596 -0.002644441 19 8 -0.003600452 -0.000000655 0.000257764 ------------------------------------------------------------------- Cartesian Forces: Max 0.003600452 RMS 0.000815411 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 = 0.004073783 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 = 10.25596 # 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 0.698018 -0.712473 -0.375581 2 6 0 0.698093 0.712369 -0.375621 3 6 0 1.869910 1.413028 -0.115932 4 6 0 3.041615 0.697156 0.178043 5 6 0 3.041547 -0.697481 0.178057 6 6 0 1.869767 -1.413244 -0.115886 7 1 0 1.876772 2.501151 -0.111537 8 1 0 3.954499 1.241239 0.418161 9 1 0 3.954379 -1.241649 0.418177 10 1 0 1.876519 -2.501367 -0.111458 11 6 0 -0.661943 1.317736 -0.505460 12 1 0 -0.761433 2.267199 0.052180 13 1 0 -0.907851 1.587054 -1.549883 14 6 0 -0.662085 -1.317705 -0.505344 15 1 0 -0.908039 -1.587099 -1.549736 16 1 0 -0.761666 -2.267105 0.052389 17 16 0 -1.683343 0.000099 0.139167 18 8 0 -2.986861 0.000126 -0.481230 19 8 0 -1.596309 0.000174 1.581804 --------------------------------------------------------------------- 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 2.826271 2.431750 1.404203 7 H 3.433156 2.158418 1.088154 2.166821 3.416403 8 H 3.879650 3.393224 2.158767 1.089514 2.156332 9 H 3.393224 3.879652 3.417249 2.156332 1.089514 10 H 2.158418 3.433157 3.914403 3.416403 2.166821 11 C 2.447062 1.494331 2.563414 3.816888 4.271315 12 H 3.345359 2.175024 2.771612 4.116315 4.823674 13 H 3.040662 2.173251 3.130887 4.401809 4.878792 14 C 1.494331 2.447062 3.744268 4.271308 3.816884 15 H 2.173253 3.040684 4.332846 4.878812 4.401808 16 H 2.175021 3.345348 4.527350 4.823648 4.116302 17 S 2.538425 2.538419 3.832368 4.776256 4.776265 18 O 3.754636 3.754641 5.071287 6.104343 6.104343 19 O 3.098897 3.098873 4.110126 4.895576 4.895604 6 7 8 9 10 6 C 0.000000 7 H 3.914403 0.000000 8 H 3.417249 2.486947 0.000000 9 H 2.158767 4.313421 2.482888 0.000000 10 H 1.088154 5.002518 4.313420 2.486947 0.000000 11 C 3.744272 2.828555 4.708552 5.358544 4.602671 12 H 4.527374 2.653613 4.840098 5.889385 5.452045 13 H 4.332816 3.264741 5.256921 5.959539 5.151405 14 C 2.563412 4.602667 5.358535 4.708547 2.828553 15 H 3.130872 5.151444 5.959563 5.256913 3.264704 16 H 2.771613 5.452017 5.889353 4.840087 2.653629 17 S 3.832385 4.358042 5.779578 5.779593 4.358068 18 O 5.071284 5.481489 7.108567 7.108569 5.481483 19 O 4.110181 4.602671 5.805667 5.805712 4.602758 11 12 13 14 15 11 C 0.000000 12 H 1.105595 0.000000 13 H 1.106265 1.746608 0.000000 14 C 2.635441 3.629359 3.096626 0.000000 15 H 3.096634 4.176511 3.174154 1.106265 0.000000 16 H 3.629356 4.534304 4.176504 1.105596 1.746607 17 S 1.787447 2.448924 2.443911 1.787448 2.443908 18 O 2.672438 3.221285 2.825357 2.672423 2.825330 19 O 2.639257 2.859400 3.577656 2.639274 3.577666 16 17 18 19 16 H 0.000000 17 S 2.448924 0.000000 18 O 3.221269 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): 2.4699247 0.7180491 0.6410017 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3481501602 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.932882270386E-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 0.000212441 0.000003148 0.001092470 2 6 0.000212495 -0.000003123 0.001092294 3 6 0.000491778 -0.000042338 -0.000141894 4 6 0.000843884 0.000011666 -0.001583755 5 6 0.000843754 -0.000011687 -0.001583275 6 6 0.000491648 0.000042338 -0.000141119 7 1 0.000040804 -0.000003574 -0.000012911 8 1 0.000082730 -0.000004400 -0.000235317 9 1 0.000082719 0.000004390 -0.000235235 10 1 0.000040788 0.000003574 -0.000012793 11 6 0.000231846 0.000152956 0.001574882 12 1 0.000028320 -0.000039062 0.000203066 13 1 0.000042574 0.000100948 0.000160997 14 6 0.000231787 -0.000152861 0.001574676 15 1 0.000042579 -0.000100922 0.000160975 16 1 0.000028308 0.000039063 0.000203030 17 16 -0.001168665 -0.000000036 0.000218241 18 8 0.000717252 0.000000469 -0.002558549 19 8 -0.003497040 -0.000000549 0.000224216 ------------------------------------------------------------------- Cartesian Forces: Max 0.003497040 RMS 0.000790317 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 = 0.004218281 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 = 10.50027 # 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 0.699271 -0.712388 -0.368531 2 6 0 0.699346 0.712284 -0.368572 3 6 0 1.873034 1.412886 -0.116890 4 6 0 3.047092 0.697161 0.167783 5 6 0 3.047023 -0.697487 0.167800 6 6 0 1.872890 -1.413102 -0.116839 7 1 0 1.879886 2.501019 -0.112570 8 1 0 3.961916 1.241282 0.400298 9 1 0 3.961795 -1.241692 0.400321 10 1 0 1.879630 -2.501235 -0.112481 11 6 0 -0.660385 1.318704 -0.495183 12 1 0 -0.759250 2.264883 0.068379 13 1 0 -0.904752 1.595157 -1.538243 14 6 0 -0.660528 -1.318672 -0.495069 15 1 0 -0.904940 -1.595200 -1.538098 16 1 0 -0.759485 -2.264788 0.068585 17 16 0 -1.686083 0.000099 0.139664 18 8 0 -2.983468 0.000128 -0.493786 19 8 0 -1.613338 0.000172 1.583066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424672 0.000000 3 C 2.440867 1.389867 0.000000 4 C 2.790471 2.408281 1.404177 0.000000 5 C 2.408281 2.790472 2.431660 1.394648 0.000000 6 C 1.389867 2.440868 2.825987 2.431660 1.404177 7 H 3.432980 2.158422 1.088163 2.166765 3.416322 8 H 3.879791 3.393429 2.158787 1.089510 2.156365 9 H 3.393429 3.879793 3.417194 2.156365 1.089510 10 H 2.158422 3.432981 3.914129 3.416322 2.166765 11 C 2.447456 1.494204 2.563238 3.817228 4.271938 12 H 3.343998 2.174625 2.772931 4.117752 4.824235 13 H 3.043991 2.172723 3.125629 4.397044 4.876815 14 C 1.494203 2.447456 3.744778 4.271932 3.817224 15 H 2.172725 3.044011 4.334230 4.876833 4.397043 16 H 2.174623 3.343987 4.526571 4.824211 4.117740 17 S 2.540829 2.540823 3.837851 4.784311 4.784319 18 O 3.753123 3.753127 5.071839 6.106651 6.106651 19 O 3.108800 3.108778 4.128002 4.920207 4.920231 6 7 8 9 10 6 C 0.000000 7 H 3.914129 0.000000 8 H 3.417193 2.486930 0.000000 9 H 2.158787 4.313385 2.482974 0.000000 10 H 1.088163 5.002254 4.313385 2.486930 0.000000 11 C 3.744782 2.827939 4.708880 5.359301 4.603268 12 H 4.526593 2.655850 4.842246 5.890206 5.450898 13 H 4.334201 3.256890 5.250488 5.957266 5.154222 14 C 2.563236 4.603265 5.359294 4.708876 2.827938 15 H 3.125616 5.154259 5.957289 5.250480 3.256856 16 H 2.772931 5.450872 5.890177 4.842237 2.655865 17 S 3.837866 4.362838 5.788640 5.788654 4.362862 18 O 5.071836 5.481970 7.111836 7.111837 5.481965 19 O 4.128052 4.618661 5.832903 5.832943 4.618739 11 12 13 14 15 11 C 0.000000 12 H 1.105727 0.000000 13 H 1.106397 1.746693 0.000000 14 C 2.637376 3.628924 3.104555 0.000000 15 H 3.104563 4.183567 3.190357 1.106397 0.000000 16 H 3.628921 4.529672 4.183560 1.105727 1.746693 17 S 1.787122 2.448132 2.443371 1.787123 2.443368 18 O 2.671209 3.223708 2.820651 2.671196 2.820627 19 O 2.639274 2.855287 3.576121 2.639288 3.576130 16 17 18 19 16 H 0.000000 17 S 2.448132 0.000000 18 O 3.223695 1.443769 0.000000 19 O 2.855305 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): 2.4728328 0.7162609 0.6392546 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2490013599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.936874098184E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.38D-04 Max=7.39D-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=8.43D-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 0.000207031 0.000002951 0.001051982 2 6 0.000207083 -0.000002906 0.001051828 3 6 0.000469343 -0.000041485 -0.000143889 4 6 0.000795841 0.000011776 -0.001533227 5 6 0.000795715 -0.000011827 -0.001532785 6 6 0.000469218 0.000041480 -0.000143179 7 1 0.000038924 -0.000003504 -0.000013222 8 1 0.000077120 -0.000004338 -0.000227262 9 1 0.000077110 0.000004325 -0.000227187 10 1 0.000038907 0.000003503 -0.000013115 11 6 0.000224771 0.000149005 0.001539645 12 1 0.000027923 -0.000039702 0.000198618 13 1 0.000040609 0.000098841 0.000159027 14 6 0.000224716 -0.000148891 0.001539431 15 1 0.000040613 -0.000098810 0.000159003 16 1 0.000027912 0.000039703 0.000198580 17 16 -0.001110115 -0.000000027 0.000217977 18 8 0.000740537 0.000000365 -0.002473376 19 8 -0.003393257 -0.000000458 0.000191151 ------------------------------------------------------------------- Cartesian Forces: Max 0.003393257 RMS 0.000765584 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 = 0.004374841 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 = 10.74458 # 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 0.700528 -0.712302 -0.361525 2 6 0 0.700603 0.712198 -0.361567 3 6 0 1.876107 1.412744 -0.117889 4 6 0 3.052425 0.697168 0.157535 5 6 0 3.052355 -0.697494 0.157555 6 6 0 1.875962 -1.412960 -0.117834 7 1 0 1.882948 2.500887 -0.113655 8 1 0 3.969111 1.241324 0.382493 9 1 0 3.968989 -1.241735 0.382522 10 1 0 1.882691 -2.501104 -0.113558 11 6 0 -0.658826 1.319674 -0.484819 12 1 0 -0.757035 2.262471 0.084753 13 1 0 -0.901714 1.603360 -1.526421 14 6 0 -0.658968 -1.319642 -0.484706 15 1 0 -0.901901 -1.603400 -1.526278 16 1 0 -0.757270 -2.262376 0.084956 17 16 0 -1.688763 0.000099 0.140176 18 8 0 -2.979858 0.000130 -0.506314 19 8 0 -1.630384 0.000170 1.584207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424500 0.000000 3 C 2.440731 1.389948 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 1.389948 2.440732 2.825704 2.431570 1.404147 7 H 3.432804 2.158427 1.088173 2.166708 3.416243 8 H 3.879930 3.393633 2.158804 1.089507 2.156398 9 H 3.393633 3.879931 3.417137 2.156398 1.089507 10 H 2.158427 3.432804 3.913856 3.416242 2.166708 11 C 2.447850 1.494077 2.563042 3.817527 4.272526 12 H 3.342593 2.174226 2.774264 4.119157 4.824744 13 H 3.047368 2.172205 3.120350 4.392278 4.874871 14 C 1.494077 2.447851 3.745277 4.272521 3.817524 15 H 2.172207 3.047387 4.335668 4.874888 4.392277 16 H 2.174224 3.342584 4.525741 4.824722 4.119147 17 S 2.543212 2.543206 3.843236 4.792188 4.792195 18 O 3.751502 3.751505 5.072155 6.108600 6.108601 19 O 3.118756 3.118737 4.145838 4.944684 4.944706 6 7 8 9 10 6 C 0.000000 7 H 3.913856 0.000000 8 H 3.417137 2.486914 0.000000 9 H 2.158804 4.313349 2.483059 0.000000 10 H 1.088173 5.001991 4.313349 2.486915 0.000000 11 C 3.745280 2.827303 4.709158 5.360016 4.603856 12 H 4.525761 2.658142 4.844363 5.890962 5.449691 13 H 4.335642 3.248969 5.244040 5.955029 5.157103 14 C 2.563041 4.603853 5.360010 4.709155 2.827302 15 H 3.120338 5.157137 5.955050 5.244034 3.248938 16 H 2.774265 5.449667 5.890936 4.844355 2.658156 17 S 3.843250 4.367549 5.797490 5.797503 4.367571 18 O 5.072153 5.482231 7.114684 7.114685 5.482227 19 O 4.145883 4.634633 5.859942 5.859979 4.634703 11 12 13 14 15 11 C 0.000000 12 H 1.105859 0.000000 13 H 1.106529 1.746780 0.000000 14 C 2.639317 3.628421 3.112562 0.000000 15 H 3.112569 4.190629 3.206761 1.106529 0.000000 16 H 3.628418 4.524847 4.190622 1.105859 1.746780 17 S 1.786804 2.447349 2.442834 1.786804 2.442832 18 O 2.669991 3.226220 2.815964 2.669980 2.815944 19 O 2.639296 2.851159 3.574519 2.639309 3.574526 16 17 18 19 16 H 0.000000 17 S 2.447350 0.000000 18 O 3.226210 1.443910 0.000000 19 O 2.851174 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): 2.4756365 0.7145132 0.6375489 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1518582400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.940742378431E-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 0.000201478 0.000002612 0.001012943 2 6 0.000201524 -0.000002554 0.001012807 3 6 0.000447244 -0.000040639 -0.000145026 4 6 0.000749803 0.000011777 -0.001483798 5 6 0.000749688 -0.000011848 -0.001483390 6 6 0.000447123 0.000040628 -0.000144382 7 1 0.000037072 -0.000003435 -0.000013414 8 1 0.000071761 -0.000004283 -0.000219447 9 1 0.000071752 0.000004267 -0.000219377 10 1 0.000037055 0.000003434 -0.000013316 11 6 0.000217653 0.000144995 0.001504112 12 1 0.000027479 -0.000040316 0.000194079 13 1 0.000038750 0.000096669 0.000156990 14 6 0.000217606 -0.000144868 0.001503899 15 1 0.000038753 -0.000096637 0.000156965 16 1 0.000027469 0.000040316 0.000194041 17 16 -0.001053794 -0.000000017 0.000216518 18 8 0.000761123 0.000000280 -0.002389013 19 8 -0.003289539 -0.000000381 0.000158808 ------------------------------------------------------------------- Cartesian Forces: Max 0.003289539 RMS 0.000741226 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 = 0.004543674 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 = 10.98889 # 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 0.701787 -0.712215 -0.354560 2 6 0 0.701863 0.712111 -0.354603 3 6 0 1.879128 1.412603 -0.118924 4 6 0 3.057614 0.697176 0.147297 5 6 0 3.057544 -0.697503 0.147320 6 6 0 1.878983 -1.412820 -0.118865 7 1 0 1.885956 2.500756 -0.114787 8 1 0 3.976089 1.241365 0.364742 9 1 0 3.975965 -1.241777 0.364776 10 1 0 1.885698 -2.500973 -0.114683 11 6 0 -0.657265 1.320647 -0.474369 12 1 0 -0.754789 2.259961 0.101299 13 1 0 -0.898733 1.611662 -1.514418 14 6 0 -0.657408 -1.320614 -0.474257 15 1 0 -0.898921 -1.611699 -1.514276 16 1 0 -0.755025 -2.259865 0.101498 17 16 0 -1.691382 0.000099 0.140699 18 8 0 -2.976033 0.000131 -0.518811 19 8 0 -1.647439 0.000168 1.585222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424327 0.000000 3 C 2.440597 1.390032 0.000000 4 C 2.790729 2.408670 1.404115 0.000000 5 C 2.408670 2.790729 2.431480 1.394679 0.000000 6 C 1.390032 2.440597 2.825423 2.431480 1.404115 7 H 3.432628 2.158435 1.088182 2.166650 3.416164 8 H 3.880067 3.393836 2.158819 1.089504 2.156433 9 H 3.393836 3.880068 3.417078 2.156433 1.089504 10 H 2.158435 3.432629 3.913584 3.416164 2.166650 11 C 2.448246 1.493951 2.562828 3.817789 4.273082 12 H 3.341145 2.173826 2.775614 4.120538 4.825204 13 H 3.050793 2.171697 3.115051 4.387513 4.872960 14 C 1.493950 2.448246 3.745765 4.273078 3.817786 15 H 2.171699 3.050811 4.337161 4.872976 4.387513 16 H 2.173824 3.341136 4.524862 4.825184 4.120529 17 S 2.545571 2.545566 3.848522 4.799888 4.799895 18 O 3.749770 3.749773 5.072236 6.110193 6.110194 19 O 3.128755 3.128738 4.163624 4.969001 4.969021 6 7 8 9 10 6 C 0.000000 7 H 3.913584 0.000000 8 H 3.417078 2.486899 0.000000 9 H 2.158819 4.313314 2.483142 0.000000 10 H 1.088182 5.001730 4.313314 2.486900 0.000000 11 C 3.745768 2.826647 4.709391 5.360691 4.604435 12 H 4.524880 2.660491 4.846457 5.891657 5.448423 13 H 4.337137 3.240980 5.237581 5.952828 5.160047 14 C 2.562827 4.604432 5.360685 4.709388 2.826646 15 H 3.115040 5.160077 5.952848 5.237575 3.240952 16 H 2.775616 5.448401 5.891633 4.846451 2.660505 17 S 3.848534 4.372175 5.806131 5.806142 4.372194 18 O 5.072234 5.482271 7.117114 7.117115 5.482268 19 O 4.163663 4.650576 5.886782 5.886815 4.650639 11 12 13 14 15 11 C 0.000000 12 H 1.105990 0.000000 13 H 1.106660 1.746869 0.000000 14 C 2.641261 3.627846 3.120643 0.000000 15 H 3.120650 4.197690 3.223361 1.106660 0.000000 16 H 3.627843 4.519825 4.197684 1.105990 1.746869 17 S 1.786492 2.446576 2.442302 1.786493 2.442300 18 O 2.668786 3.228822 2.811305 2.668777 2.811288 19 O 2.639323 2.847018 3.572847 2.639333 3.572853 16 17 18 19 16 H 0.000000 17 S 2.446577 0.000000 18 O 3.228814 1.444050 0.000000 19 O 2.847031 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): 2.4783397 0.7128058 0.6358842 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0567446882 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.944489043864E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.41D-04 Max=7.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.60D-06 Max=8.20D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.99D-08 Max=7.43D-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 0.000195763 0.000002269 0.000975177 2 6 0.000195806 -0.000002203 0.000975059 3 6 0.000425674 -0.000039800 -0.000145430 4 6 0.000705621 0.000011800 -0.001435399 5 6 0.000705515 -0.000011887 -0.001435022 6 6 0.000425561 0.000039786 -0.000144848 7 1 0.000035256 -0.000003367 -0.000013507 8 1 0.000066639 -0.000004232 -0.000211842 9 1 0.000066631 0.000004215 -0.000211778 10 1 0.000035240 0.000003366 -0.000013420 11 6 0.000210531 0.000140921 0.001468331 12 1 0.000026997 -0.000040900 0.000189452 13 1 0.000036985 0.000094426 0.000154887 14 6 0.000210490 -0.000140786 0.001468123 15 1 0.000036987 -0.000094394 0.000154862 16 1 0.000026988 0.000040899 0.000189414 17 16 -0.000999617 -0.000000009 0.000214128 18 8 0.000779147 0.000000212 -0.002305555 19 8 -0.003186214 -0.000000315 0.000127370 ------------------------------------------------------------------- Cartesian Forces: Max 0.003186214 RMS 0.000717254 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 = 0.004725280 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 = 11.23320 # 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 0.703047 -0.712128 -0.347634 2 6 0 0.703123 0.712025 -0.347678 3 6 0 1.882095 1.412464 -0.119994 4 6 0 3.062661 0.697185 0.137069 5 6 0 3.062590 -0.697513 0.137094 6 6 0 1.881949 -1.412680 -0.119931 7 1 0 1.888909 2.500626 -0.115961 8 1 0 3.982851 1.241405 0.347040 9 1 0 3.982725 -1.241818 0.347079 10 1 0 1.888650 -2.500843 -0.115850 11 6 0 -0.655704 1.321621 -0.463835 12 1 0 -0.752515 2.257349 0.118012 13 1 0 -0.895809 1.620058 -1.502233 14 6 0 -0.655848 -1.321587 -0.463725 15 1 0 -0.895996 -1.620093 -1.502093 16 1 0 -0.752752 -2.257252 0.118208 17 16 0 -1.693942 0.000099 0.141231 18 8 0 -2.971992 0.000132 -0.531273 19 8 0 -1.664498 0.000166 1.586107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424153 0.000000 3 C 2.440464 1.390119 0.000000 4 C 2.790856 2.408862 1.404079 0.000000 5 C 2.408862 2.790857 2.431391 1.394698 0.000000 6 C 1.390119 2.440464 2.825143 2.431390 1.404079 7 H 3.432453 2.158443 1.088192 2.166591 3.416088 8 H 3.880203 3.394037 2.158832 1.089501 2.156469 9 H 3.394037 3.880204 3.417019 2.156469 1.089501 10 H 2.158443 3.432453 3.913314 3.416088 2.166591 11 C 2.448642 1.493825 2.562598 3.818016 4.273608 12 H 3.339653 2.173426 2.776986 4.121898 4.825619 13 H 3.054265 2.171200 3.109732 4.382749 4.871083 14 C 1.493825 2.448642 3.746243 4.273605 3.818014 15 H 2.171202 3.054281 4.338708 4.871098 4.382749 16 H 2.173423 3.339645 4.523934 4.825602 4.121890 17 S 2.547904 2.547900 3.853707 4.807413 4.807418 18 O 3.747926 3.747929 5.072080 6.111432 6.111432 19 O 3.138788 3.138773 4.181350 4.993153 4.993171 6 7 8 9 10 6 C 0.000000 7 H 3.913314 0.000000 8 H 3.417019 2.486886 0.000000 9 H 2.158832 4.313278 2.483223 0.000000 10 H 1.088192 5.001470 4.313278 2.486886 0.000000 11 C 3.746246 2.825974 4.709580 5.361328 4.605004 12 H 4.523951 2.662903 4.848535 5.892296 5.447094 13 H 4.338686 3.232926 5.231110 5.950664 5.163051 14 C 2.562597 4.605002 5.361324 4.709578 2.825974 15 H 3.109722 5.163079 5.950682 5.231105 3.232900 16 H 2.776988 5.447075 5.892275 4.848529 2.662916 17 S 3.853718 4.376712 5.814566 5.814575 4.376730 18 O 5.072078 5.482091 7.119131 7.119132 5.482088 19 O 4.181386 4.666481 5.913418 5.913447 4.666537 11 12 13 14 15 11 C 0.000000 12 H 1.106122 0.000000 13 H 1.106791 1.746960 0.000000 14 C 2.643209 3.627196 3.128796 0.000000 15 H 3.128802 4.204745 3.240151 1.106791 0.000000 16 H 3.627193 4.514601 4.204740 1.106122 1.746959 17 S 1.786187 2.445813 2.441774 1.786188 2.441773 18 O 2.667596 3.231513 2.806681 2.667589 2.806667 19 O 2.639350 2.842866 3.571103 2.639360 3.571108 16 17 18 19 16 H 0.000000 17 S 2.445813 0.000000 18 O 3.231507 1.444186 0.000000 19 O 2.842877 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): 2.4809456 0.7111388 0.6342601 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9636785246 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.948116029637E-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 0.000189966 0.000001878 0.000938575 2 6 0.000190004 -0.000001806 0.000938471 3 6 0.000404598 -0.000038967 -0.000145252 4 6 0.000663258 0.000011779 -0.001387941 5 6 0.000663159 -0.000011879 -0.001387597 6 6 0.000404494 0.000038950 -0.000144724 7 1 0.000033481 -0.000003300 -0.000013525 8 1 0.000061747 -0.000004186 -0.000204433 9 1 0.000061740 0.000004167 -0.000204374 10 1 0.000033466 0.000003299 -0.000013445 11 6 0.000203427 0.000136784 0.001432336 12 1 0.000026483 -0.000041451 0.000184744 13 1 0.000035308 0.000092120 0.000152718 14 6 0.000203390 -0.000136647 0.001432138 15 1 0.000035309 -0.000092088 0.000152694 16 1 0.000026475 0.000041451 0.000184707 17 16 -0.000947487 -0.000000004 0.000211051 18 8 0.000794709 0.000000158 -0.002223111 19 8 -0.003083527 -0.000000256 0.000096968 ------------------------------------------------------------------- Cartesian Forces: Max 0.003083527 RMS 0.000693673 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 = 0.004919043 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 = 11.47751 # 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 0.704308 -0.712041 -0.340745 2 6 0 0.704384 0.711938 -0.340789 3 6 0 1.885007 1.412325 -0.121096 4 6 0 3.067566 0.697195 0.126849 5 6 0 3.067494 -0.697523 0.126877 6 6 0 1.884859 -1.412541 -0.121029 7 1 0 1.891806 2.500497 -0.117174 8 1 0 3.989400 1.241444 0.329385 9 1 0 3.989274 -1.241859 0.329429 10 1 0 1.891544 -2.500714 -0.117055 11 6 0 -0.654144 1.322596 -0.453218 12 1 0 -0.750215 2.254634 0.134889 13 1 0 -0.892939 1.628547 -1.489868 14 6 0 -0.654287 -1.322561 -0.453109 15 1 0 -0.893126 -1.628579 -1.489729 16 1 0 -0.750452 -2.254537 0.135081 17 16 0 -1.696442 0.000099 0.141773 18 8 0 -2.967738 0.000133 -0.543697 19 8 0 -1.681557 0.000165 1.586859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423978 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 2.440333 2.824866 2.431301 1.404041 7 H 3.432279 2.158453 1.088201 2.166531 3.416012 8 H 3.880337 3.394237 2.158843 1.089498 2.156505 9 H 3.394237 3.880337 3.416958 2.156505 1.089498 10 H 2.158453 3.432279 3.913046 3.416012 2.166531 11 C 2.449038 1.493700 2.562351 3.818210 4.274106 12 H 3.338116 2.173025 2.778382 4.123243 4.825992 13 H 3.057782 2.170713 3.104396 4.377989 4.869240 14 C 1.493700 2.449038 3.746712 4.274103 3.818208 15 H 2.170714 3.057796 4.340308 4.869254 4.377990 16 H 2.173023 3.338109 4.522957 4.825977 4.123236 17 S 2.550209 2.550205 3.858790 4.814763 4.814768 18 O 3.745971 3.745973 5.071687 6.112317 6.112317 19 O 3.148849 3.148836 4.199010 5.017136 5.017152 6 7 8 9 10 6 C 0.000000 7 H 3.913046 0.000000 8 H 3.416958 2.486872 0.000000 9 H 2.158843 4.313242 2.483303 0.000000 10 H 1.088201 5.001211 4.313242 2.486872 0.000000 11 C 3.746713 2.825285 4.709730 5.361930 4.605565 12 H 4.522973 2.665381 4.850602 5.892882 5.445705 13 H 4.340288 3.224808 5.224631 5.948536 5.166116 14 C 2.562350 4.605563 5.361926 4.709728 2.825285 15 H 3.104387 5.166142 5.948552 5.224626 3.224786 16 H 2.778384 5.445687 5.892863 4.850597 2.665393 17 S 3.858800 4.381161 5.822795 5.822804 4.381176 18 O 5.071686 5.481688 7.120737 7.120737 5.481686 19 O 4.199041 4.682341 5.939847 5.939872 4.682390 11 12 13 14 15 11 C 0.000000 12 H 1.106252 0.000000 13 H 1.106920 1.747052 0.000000 14 C 2.645157 3.626467 3.137015 0.000000 15 H 3.137021 4.211787 3.257126 1.106920 0.000000 16 H 3.626465 4.509170 4.211781 1.106252 1.747052 17 S 1.785889 2.445060 2.441252 1.785889 2.441251 18 O 2.666423 3.234294 2.802099 2.666417 2.802087 19 O 2.639378 2.838705 3.569285 2.639386 3.569290 16 17 18 19 16 H 0.000000 17 S 2.445061 0.000000 18 O 3.234289 1.444320 0.000000 19 O 2.838714 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): 2.4834572 0.7095118 0.6326763 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8726716885 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.951625274167E-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 0.000184089 0.000001475 0.000903030 2 6 0.000184125 -0.000001403 0.000902939 3 6 0.000384092 -0.000038143 -0.000144577 4 6 0.000622621 0.000011769 -0.001341389 5 6 0.000622534 -0.000011875 -0.001341078 6 6 0.000383997 0.000038123 -0.000144100 7 1 0.000031749 -0.000003234 -0.000013477 8 1 0.000057073 -0.000004143 -0.000197197 9 1 0.000057067 0.000004124 -0.000197143 10 1 0.000031736 0.000003232 -0.000013405 11 6 0.000196353 0.000132570 0.001396191 12 1 0.000025943 -0.000041970 0.000179961 13 1 0.000033708 0.000089751 0.000150494 14 6 0.000196319 -0.000132432 0.001396003 15 1 0.000033708 -0.000089721 0.000150470 16 1 0.000025937 0.000041969 0.000179927 17 16 -0.000897340 0.000000003 0.000207398 18 8 0.000807958 0.000000114 -0.002141739 19 8 -0.002981669 -0.000000208 0.000067691 ------------------------------------------------------------------- Cartesian Forces: Max 0.002981669 RMS 0.000670491 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 = 0.005127369 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 = 11.72182 # 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 0.705567 -0.711953 -0.333892 2 6 0 0.705643 0.711851 -0.333937 3 6 0 1.887862 1.412187 -0.122227 4 6 0 3.072330 0.697206 0.116638 5 6 0 3.072258 -0.697535 0.116668 6 6 0 1.887714 -1.412403 -0.122157 7 1 0 1.894643 2.500369 -0.118420 8 1 0 3.995740 1.241482 0.311774 9 1 0 3.995612 -1.241899 0.311823 10 1 0 1.894380 -2.500586 -0.118296 11 6 0 -0.652584 1.323570 -0.442520 12 1 0 -0.747890 2.251812 0.151925 13 1 0 -0.890121 1.637124 -1.477322 14 6 0 -0.652728 -1.323534 -0.442412 15 1 0 -0.890308 -1.637153 -1.477185 16 1 0 -0.748128 -2.251715 0.152114 17 16 0 -1.698883 0.000099 0.142321 18 8 0 -2.963270 0.000133 -0.556081 19 8 0 -1.698612 0.000164 1.587476 --------------------------------------------------------------------- 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 2.409241 1.404001 0.000000 5 C 2.409241 2.791107 2.431212 1.394741 0.000000 6 C 1.390300 2.440204 2.824590 2.431212 1.404001 7 H 3.432105 2.158464 1.088210 2.166471 3.415939 8 H 3.880469 3.394435 2.158853 1.089495 2.156542 9 H 3.394435 3.880469 3.416896 2.156542 1.089495 10 H 2.158464 3.432105 3.912781 3.415939 2.166471 11 C 2.449434 1.493577 2.562090 3.818373 4.274576 12 H 3.336534 2.172626 2.779806 4.124576 4.826326 13 H 3.061342 2.170236 3.099044 4.373234 4.867431 14 C 1.493576 2.449434 3.747170 4.274574 3.818372 15 H 2.170237 3.061355 4.341960 4.867444 4.373235 16 H 2.172624 3.336527 4.521933 4.826312 4.124570 17 S 2.552484 2.552481 3.863770 4.821939 4.821943 18 O 3.743901 3.743903 5.071056 6.112850 6.112850 19 O 3.158930 3.158918 4.216597 5.040944 5.040958 6 7 8 9 10 6 C 0.000000 7 H 3.912781 0.000000 8 H 3.416896 2.486860 0.000000 9 H 2.158853 4.313206 2.483381 0.000000 10 H 1.088210 5.000956 4.313206 2.486860 0.000000 11 C 3.747172 2.824582 4.709842 5.362498 4.606117 12 H 4.521947 2.667930 4.852664 5.893420 5.444254 13 H 4.341942 3.216632 5.218145 5.946445 5.169241 14 C 2.562090 4.606116 5.362495 4.709841 2.824582 15 H 3.099036 5.169264 5.946460 5.218141 3.216611 16 H 2.779807 5.444238 5.893403 4.852660 2.667941 17 S 3.863779 4.385518 5.830822 5.830829 4.385532 18 O 5.071055 5.481063 7.121934 7.121934 5.481060 19 O 4.216624 4.698147 5.966064 5.966087 4.698191 11 12 13 14 15 11 C 0.000000 12 H 1.106383 0.000000 13 H 1.107048 1.747146 0.000000 14 C 2.647103 3.625658 3.145297 0.000000 15 H 3.145302 4.218808 3.274278 1.107048 0.000000 16 H 3.625655 4.503527 4.218803 1.106383 1.747145 17 S 1.785597 2.444319 2.440736 1.785597 2.440735 18 O 2.665267 3.237165 2.797565 2.665262 2.797554 19 O 2.639405 2.834537 3.567391 2.639412 3.567395 16 17 18 19 16 H 0.000000 17 S 2.444319 0.000000 18 O 3.237161 1.444451 0.000000 19 O 2.834544 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): 2.4858768 0.7079249 0.6311324 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7837348155 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.955018719810E-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 0.000178138 0.000001120 0.000868471 2 6 0.000178169 -0.000001045 0.000868387 3 6 0.000364218 -0.000037327 -0.000143476 4 6 0.000583630 0.000011805 -0.001295698 5 6 0.000583551 -0.000011916 -0.001295420 6 6 0.000364135 0.000037304 -0.000143053 7 1 0.000030065 -0.000003169 -0.000013378 8 1 0.000052611 -0.000004102 -0.000190127 9 1 0.000052607 0.000004083 -0.000190080 10 1 0.000030052 0.000003166 -0.000013314 11 6 0.000189337 0.000128310 0.001359928 12 1 0.000025382 -0.000042453 0.000175114 13 1 0.000032180 0.000087322 0.000148212 14 6 0.000189305 -0.000128179 0.001359756 15 1 0.000032179 -0.000087292 0.000148190 16 1 0.000025377 0.000042452 0.000175081 17 16 -0.000849115 0.000000006 0.000203308 18 8 0.000818968 0.000000080 -0.002061531 19 8 -0.002880787 -0.000000166 0.000039629 ------------------------------------------------------------------- Cartesian Forces: Max 0.002880787 RMS 0.000647710 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 = 0.005349294 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 = 11.96613 # 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 0.706823 -0.711866 -0.327073 2 6 0 0.706900 0.711764 -0.327119 3 6 0 1.890660 1.412051 -0.123387 4 6 0 3.076954 0.697218 0.106435 5 6 0 3.076881 -0.697548 0.106467 6 6 0 1.890511 -1.412267 -0.123314 7 1 0 1.897421 2.500242 -0.119699 8 1 0 4.001871 1.241520 0.294207 9 1 0 4.001743 -1.241937 0.294260 10 1 0 1.897157 -2.500459 -0.119569 11 6 0 -0.651026 1.324542 -0.431742 12 1 0 -0.745541 2.248883 0.169116 13 1 0 -0.887355 1.645787 -1.464596 14 6 0 -0.651169 -1.324505 -0.431636 15 1 0 -0.887542 -1.645813 -1.464460 16 1 0 -0.745780 -2.248784 0.169302 17 16 0 -1.701265 0.000099 0.142876 18 8 0 -2.958590 0.000134 -0.568420 19 8 0 -1.715657 0.000163 1.587954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423629 0.000000 3 C 2.440077 1.390394 0.000000 4 C 2.791230 2.409427 1.403958 0.000000 5 C 2.409427 2.791231 2.431123 1.394766 0.000000 6 C 1.390394 2.440077 2.824318 2.431123 1.403958 7 H 3.431933 2.158476 1.088219 2.166410 3.415866 8 H 3.880599 3.394632 2.158861 1.089493 2.156580 9 H 3.394632 3.880599 3.416834 2.156580 1.089493 10 H 2.158476 3.431933 3.912517 3.415866 2.166410 11 C 2.449829 1.493454 2.561817 3.818508 4.275021 12 H 3.334906 2.172227 2.781259 4.125902 4.826624 13 H 3.064945 2.169770 3.093677 4.368486 4.865658 14 C 1.493454 2.449830 3.747619 4.275019 3.818507 15 H 2.169771 3.064957 4.343663 4.865669 4.368486 16 H 2.172225 3.334900 4.520862 4.826611 4.125896 17 S 2.554728 2.554725 3.868647 4.828942 4.828946 18 O 3.741717 3.741719 5.070186 6.113031 6.113031 19 O 3.169025 3.169015 4.234103 5.064573 5.064585 6 7 8 9 10 6 C 0.000000 7 H 3.912517 0.000000 8 H 3.416834 2.486848 0.000000 9 H 2.158861 4.313171 2.483457 0.000000 10 H 1.088219 5.000702 4.313171 2.486848 0.000000 11 C 3.747620 2.823866 4.709920 5.363035 4.606660 12 H 4.520874 2.670551 4.854725 5.893911 5.442742 13 H 4.343647 3.208398 5.211656 5.944393 5.172423 14 C 2.561816 4.606659 5.363033 4.709919 2.823866 15 H 3.093670 5.172444 5.944406 5.211652 3.208380 16 H 2.781261 5.442728 5.893896 4.854722 2.670562 17 S 3.868654 4.389784 5.838646 5.838653 4.389796 18 O 5.070185 5.480213 7.122724 7.122724 5.480211 19 O 4.234128 4.713894 5.992067 5.992087 4.713933 11 12 13 14 15 11 C 0.000000 12 H 1.106513 0.000000 13 H 1.107175 1.747241 0.000000 14 C 2.649047 3.624763 3.153637 0.000000 15 H 3.153642 4.225801 3.291600 1.107175 0.000000 16 H 3.624761 4.497667 4.225796 1.106513 1.747241 17 S 1.785312 2.443589 2.440226 1.785312 2.440226 18 O 2.664131 3.240126 2.793085 2.664126 2.793075 19 O 2.639429 2.830364 3.565420 2.639435 3.565423 16 17 18 19 16 H 0.000000 17 S 2.443589 0.000000 18 O 3.240123 1.444579 0.000000 19 O 2.830371 1.445149 2.488942 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4882069 0.7063779 0.6296282 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6968750218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.958298311887E-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=1.21D-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=3.73D-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=3.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172219 0.000000649 0.000834852 2 6 0.000172248 -0.000000577 0.000834781 3 6 0.000344808 -0.000036517 -0.000142056 4 6 0.000546323 0.000011733 -0.001250822 5 6 0.000546254 -0.000011846 -0.001250575 6 6 0.000344736 0.000036493 -0.000141678 7 1 0.000028429 -0.000003104 -0.000013238 8 1 0.000048354 -0.000004063 -0.000183217 9 1 0.000048350 0.000004044 -0.000183174 10 1 0.000028419 0.000003102 -0.000013182 11 6 0.000182378 0.000124000 0.001323599 12 1 0.000024804 -0.000042900 0.000170208 13 1 0.000030718 0.000084841 0.000145881 14 6 0.000182352 -0.000123872 0.001323440 15 1 0.000030716 -0.000084813 0.000145860 16 1 0.000024799 0.000042899 0.000170178 17 16 -0.000802754 0.000000011 0.000198869 18 8 0.000827848 0.000000051 -0.001982539 19 8 -0.002781001 -0.000000130 0.000012814 ------------------------------------------------------------------- Cartesian Forces: Max 0.002781001 RMS 0.000625335 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 = 0.005586498 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 = 12.21044 # 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 0.708077 -0.711778 -0.320288 2 6 0 0.708153 0.711677 -0.320334 3 6 0 1.893398 1.411915 -0.124575 4 6 0 3.081439 0.697231 0.096241 5 6 0 3.081365 -0.697561 0.096275 6 6 0 1.893249 -1.412132 -0.124498 7 1 0 1.900137 2.500117 -0.121007 8 1 0 4.007797 1.241556 0.276683 9 1 0 4.007667 -1.241975 0.276740 10 1 0 1.899872 -2.500334 -0.120872 11 6 0 -0.649469 1.325511 -0.420885 12 1 0 -0.743171 2.245842 0.186459 13 1 0 -0.884639 1.654532 -1.451689 14 6 0 -0.649613 -1.325473 -0.420780 15 1 0 -0.884826 -1.654555 -1.451555 16 1 0 -0.743409 -2.245743 0.186642 17 16 0 -1.703588 0.000099 0.143436 18 8 0 -2.953699 0.000134 -0.580712 19 8 0 -1.732689 0.000162 1.588291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423455 0.000000 3 C 2.439952 1.390490 0.000000 4 C 2.791353 2.409611 1.403914 0.000000 5 C 2.409611 2.791353 2.431035 1.394792 0.000000 6 C 1.390490 2.439952 2.824048 2.431035 1.403914 7 H 3.431762 2.158489 1.088228 2.166349 3.415795 8 H 3.880727 3.394826 2.158868 1.089490 2.156617 9 H 3.394826 3.880727 3.416771 2.156617 1.089490 10 H 2.158489 3.431762 3.912257 3.415795 2.166349 11 C 2.450224 1.493333 2.561531 3.818616 4.275442 12 H 3.333231 2.171830 2.782745 4.127223 4.826886 13 H 3.068588 2.169315 3.088298 4.363746 4.863920 14 C 1.493332 2.450224 3.748059 4.275440 3.818615 15 H 2.169316 3.068598 4.345417 4.863931 4.363747 16 H 2.171828 3.333225 4.519743 4.826876 4.127219 17 S 2.556939 2.556936 3.873418 4.835773 4.835776 18 O 3.739417 3.739419 5.069077 6.112863 6.112863 19 O 3.179130 3.179121 4.251525 5.088019 5.088030 6 7 8 9 10 6 C 0.000000 7 H 3.912257 0.000000 8 H 3.416770 2.486837 0.000000 9 H 2.158868 4.313135 2.483532 0.000000 10 H 1.088228 5.000451 4.313135 2.486837 0.000000 11 C 3.748060 2.823140 4.709965 5.363542 4.607194 12 H 4.519754 2.673251 4.856791 5.894360 5.441168 13 H 4.345402 3.200110 5.205165 5.942379 5.175663 14 C 2.561531 4.607193 5.363540 4.709964 2.823140 15 H 3.088292 5.175681 5.942392 5.205162 3.200094 16 H 2.782747 5.441155 5.894346 4.856788 2.673260 17 S 3.873425 4.393957 5.846271 5.846276 4.393967 18 O 5.069076 5.479139 7.123108 7.123108 5.479137 19 O 4.251546 4.729577 6.017852 6.017869 4.729611 11 12 13 14 15 11 C 0.000000 12 H 1.106642 0.000000 13 H 1.107301 1.747338 0.000000 14 C 2.650985 3.623781 3.162031 0.000000 15 H 3.162035 4.232759 3.309087 1.107301 0.000000 16 H 3.623779 4.491585 4.232755 1.106642 1.747338 17 S 1.785033 2.442870 2.439723 1.785033 2.439723 18 O 2.663014 3.243176 2.788663 2.663010 2.788655 19 O 2.639451 2.826191 3.563370 2.639456 3.563372 16 17 18 19 16 H 0.000000 17 S 2.442870 0.000000 18 O 3.243174 1.444704 0.000000 19 O 2.826196 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): 2.4904495 0.7048706 0.6281634 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6120986646 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.961465998049E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.89D-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 0.000166276 0.000000203 0.000802118 2 6 0.000166300 -0.000000134 0.000802058 3 6 0.000326022 -0.000035718 -0.000140332 4 6 0.000510576 0.000011687 -0.001206764 5 6 0.000510516 -0.000011800 -0.001206542 6 6 0.000325960 0.000035692 -0.000139999 7 1 0.000026844 -0.000003040 -0.000013065 8 1 0.000044294 -0.000004026 -0.000176457 9 1 0.000044291 0.000004007 -0.000176418 10 1 0.000026835 0.000003038 -0.000013015 11 6 0.000175495 0.000119657 0.001287239 12 1 0.000024210 -0.000043309 0.000165251 13 1 0.000029320 0.000082311 0.000143502 14 6 0.000175471 -0.000119534 0.001287096 15 1 0.000029317 -0.000082285 0.000143482 16 1 0.000024207 0.000043309 0.000165223 17 16 -0.000758203 0.000000014 0.000194156 18 8 0.000834677 0.000000029 -0.001904824 19 8 -0.002682408 -0.000000100 -0.000012709 ------------------------------------------------------------------- Cartesian Forces: Max 0.002682408 RMS 0.000603366 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 = 0.005839630 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 = 12.45475 # 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 0.709326 -0.711691 -0.313536 2 6 0 0.709403 0.711590 -0.313582 3 6 0 1.896078 1.411782 -0.125788 4 6 0 3.085784 0.697244 0.086055 5 6 0 3.085710 -0.697576 0.086090 6 6 0 1.895927 -1.411999 -0.125709 7 1 0 1.902792 2.499993 -0.122343 8 1 0 4.013517 1.241592 0.259200 9 1 0 4.013387 -1.242013 0.259261 10 1 0 1.902526 -2.500210 -0.122203 11 6 0 -0.647915 1.326477 -0.409951 12 1 0 -0.740779 2.242688 0.203949 13 1 0 -0.881972 1.663355 -1.438601 14 6 0 -0.648059 -1.326438 -0.409848 15 1 0 -0.882159 -1.663375 -1.438468 16 1 0 -0.741018 -2.242589 0.204129 17 16 0 -1.705851 0.000099 0.144002 18 8 0 -2.948596 0.000134 -0.592954 19 8 0 -1.749704 0.000162 1.588485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423282 0.000000 3 C 2.439829 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 H 3.431593 2.158503 1.088237 2.166288 3.415726 8 H 3.880853 3.395019 2.158873 1.089488 2.156655 9 H 3.395019 3.880853 3.416707 2.156655 1.089488 10 H 2.158503 3.431593 3.911999 3.415726 2.166288 11 C 2.450618 1.493213 2.561235 3.818699 4.275839 12 H 3.331509 2.171434 2.784267 4.128544 4.827117 13 H 3.072270 2.168870 3.082909 4.359017 4.862219 14 C 1.493212 2.450618 3.748489 4.275838 3.818698 15 H 2.168871 3.072279 4.347220 4.862229 4.359018 16 H 2.171433 3.331504 4.518577 4.827107 4.128540 17 S 2.559114 2.559112 3.878083 4.842431 4.842434 18 O 3.736999 3.737001 5.067727 6.112345 6.112344 19 O 3.189239 3.189231 4.268855 5.111278 5.111287 6 7 8 9 10 6 C 0.000000 7 H 3.911999 0.000000 8 H 3.416707 2.486827 0.000000 9 H 2.158873 4.313100 2.483604 0.000000 10 H 1.088237 5.000203 4.313100 2.486827 0.000000 11 C 3.748490 2.822404 4.709981 5.364020 4.607720 12 H 4.518587 2.676030 4.858866 5.894768 5.439533 13 H 4.347207 3.191772 5.198676 5.940406 5.178958 14 C 2.561234 4.607719 5.364018 4.709980 2.822404 15 H 3.082903 5.178974 5.940417 5.198673 3.191758 16 H 2.784268 5.439521 5.894756 4.858863 2.676039 17 S 3.878089 4.398035 5.853695 5.853700 4.398044 18 O 5.067726 5.477841 7.123090 7.123089 5.477838 19 O 4.268874 4.745189 6.043415 6.043430 4.745218 11 12 13 14 15 11 C 0.000000 12 H 1.106770 0.000000 13 H 1.107425 1.747437 0.000000 14 C 2.652915 3.622707 3.170475 0.000000 15 H 3.170479 4.239676 3.326730 1.107425 0.000000 16 H 3.622705 4.485277 4.239672 1.106770 1.747436 17 S 1.784761 2.442164 2.439227 1.784761 2.439227 18 O 2.661919 3.246315 2.784306 2.661915 2.784299 19 O 2.639470 2.822020 3.561239 2.639474 3.561241 16 17 18 19 16 H 0.000000 17 S 2.442164 0.000000 18 O 3.246313 1.444825 0.000000 19 O 2.822024 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): 2.4926067 0.7034030 0.6267377 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5294109811 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.964523726705E-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=1.22D-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 0.000160344 -0.000000252 0.000770242 2 6 0.000160367 0.000000318 0.000770184 3 6 0.000307820 -0.000034926 -0.000138356 4 6 0.000476368 0.000011628 -0.001163502 5 6 0.000476315 -0.000011741 -0.001163305 6 6 0.000307767 0.000034901 -0.000138063 7 1 0.000025309 -0.000002977 -0.000012863 8 1 0.000040425 -0.000003989 -0.000169841 9 1 0.000040423 0.000003971 -0.000169808 10 1 0.000025301 0.000002974 -0.000012819 11 6 0.000168692 0.000115287 0.001250887 12 1 0.000023606 -0.000043680 0.000160250 13 1 0.000027981 0.000079736 0.000141077 14 6 0.000168669 -0.000115170 0.001250757 15 1 0.000027978 -0.000079713 0.000141060 16 1 0.000023603 0.000043679 0.000160225 17 16 -0.000715415 0.000000017 0.000189227 18 8 0.000839534 0.000000011 -0.001828431 19 8 -0.002585090 -0.000000074 -0.000036920 ------------------------------------------------------------------- Cartesian Forces: Max 0.002585090 RMS 0.000581804 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 = 0.006109810 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 = 12.69906 # 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 0.710570 -0.711605 -0.306816 2 6 0 0.710647 0.711504 -0.306863 3 6 0 1.898696 1.411650 -0.127026 4 6 0 3.089990 0.697258 0.075878 5 6 0 3.089916 -0.697591 0.075915 6 6 0 1.898545 -1.411867 -0.126945 7 1 0 1.905384 2.499870 -0.123705 8 1 0 4.019035 1.241626 0.241759 9 1 0 4.018903 -1.242049 0.241823 10 1 0 1.905116 -2.500088 -0.123561 11 6 0 -0.646364 1.327438 -0.398941 12 1 0 -0.738367 2.239418 0.221582 13 1 0 -0.879354 1.672252 -1.425333 14 6 0 -0.646508 -1.327398 -0.398839 15 1 0 -0.879542 -1.672270 -1.425201 16 1 0 -0.738606 -2.239318 0.221759 17 16 0 -1.708056 0.000099 0.144572 18 8 0 -2.943284 0.000134 -0.605144 19 8 0 -1.766699 0.000162 1.588535 --------------------------------------------------------------------- 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 2.823517 2.430861 1.403819 7 H 3.431425 2.158517 1.088245 2.166226 3.415658 8 H 3.880977 3.395209 2.158876 1.089485 2.156694 9 H 3.395209 3.880977 3.416643 2.156694 1.089485 10 H 2.158517 3.431425 3.911744 3.415658 2.166226 11 C 2.451010 1.493094 2.560929 3.818759 4.276215 12 H 3.329739 2.171040 2.785826 4.129867 4.827317 13 H 3.075990 2.168436 3.077511 4.354301 4.860556 14 C 1.493094 2.451010 3.748910 4.276214 3.818758 15 H 2.168437 3.075998 4.349072 4.860564 4.354302 16 H 2.171039 3.329734 4.517365 4.827309 4.129864 17 S 2.561254 2.561252 3.882641 4.848917 4.848919 18 O 3.734463 3.734465 5.066136 6.111478 6.111477 19 O 3.199348 3.199341 4.286090 5.134346 5.134354 6 7 8 9 10 6 C 0.000000 7 H 3.911744 0.000000 8 H 3.416643 2.486817 0.000000 9 H 2.158876 4.313065 2.483675 0.000000 10 H 1.088245 4.999957 4.313065 2.486817 0.000000 11 C 3.748911 2.821660 4.709968 5.364472 4.608236 12 H 4.517373 2.678894 4.860953 5.895137 5.437834 13 H 4.349061 3.183387 5.192191 5.938475 5.182307 14 C 2.560929 4.608235 5.364470 4.709967 2.821660 15 H 3.077506 5.182321 5.938485 5.192188 3.183374 16 H 2.785828 5.437824 5.895127 4.860951 2.678902 17 S 3.882646 4.402019 5.860921 5.860926 4.402027 18 O 5.066135 5.476316 7.122670 7.122669 5.476314 19 O 4.286107 4.760725 6.068752 6.068766 4.760751 11 12 13 14 15 11 C 0.000000 12 H 1.106898 0.000000 13 H 1.107548 1.747537 0.000000 14 C 2.654836 3.621538 3.178963 0.000000 15 H 3.178967 4.246544 3.344523 1.107548 0.000000 16 H 3.621536 4.478737 4.246540 1.106898 1.747536 17 S 1.784496 2.441471 2.438739 1.784496 2.438738 18 O 2.660845 3.249543 2.780017 2.660842 2.780011 19 O 2.639484 2.817854 3.559027 2.639488 3.559029 16 17 18 19 16 H 0.000000 17 S 2.441471 0.000000 18 O 3.249541 1.444943 0.000000 19 O 2.817858 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): 2.4946803 0.7019748 0.6253508 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4488164388 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.967473445028E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.50D-04 Max=8.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.78D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.44D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.78D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154437 -0.000000713 0.000739186 2 6 0.000154456 0.000000775 0.000739138 3 6 0.000290210 -0.000034146 -0.000136160 4 6 0.000443652 0.000011565 -0.001121026 5 6 0.000443607 -0.000011675 -0.001120855 6 6 0.000290165 0.000034119 -0.000135902 7 1 0.000023826 -0.000002914 -0.000012638 8 1 0.000036743 -0.000003954 -0.000163368 9 1 0.000036741 0.000003937 -0.000163339 10 1 0.000023819 0.000002912 -0.000012599 11 6 0.000161978 0.000110905 0.001214575 12 1 0.000022992 -0.000044011 0.000155210 13 1 0.000026700 0.000077122 0.000138611 14 6 0.000161957 -0.000110795 0.001214459 15 1 0.000026697 -0.000077101 0.000138596 16 1 0.000022989 0.000044010 0.000155189 17 16 -0.000674349 0.000000020 0.000184126 18 8 0.000842497 -0.000000004 -0.001753401 19 8 -0.002489116 -0.000000052 -0.000059804 ------------------------------------------------------------------- Cartesian Forces: Max 0.002489116 RMS 0.000560651 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 = 0.006398334 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 = 12.94337 # 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 0.711808 -0.711519 -0.300128 2 6 0 0.711885 0.711419 -0.300175 3 6 0 1.901252 1.411520 -0.128289 4 6 0 3.094057 0.697272 0.065710 5 6 0 3.093983 -0.697606 0.065749 6 6 0 1.901101 -1.411737 -0.128205 7 1 0 1.907912 2.499749 -0.125092 8 1 0 4.024350 1.241660 0.224359 9 1 0 4.024218 -1.242084 0.224426 10 1 0 1.907643 -2.499967 -0.124944 11 6 0 -0.644816 1.328393 -0.387857 12 1 0 -0.735936 2.236031 0.239353 13 1 0 -0.876784 1.681221 -1.411885 14 6 0 -0.644960 -1.328352 -0.387755 15 1 0 -0.876972 -1.681237 -1.411754 16 1 0 -0.736176 -2.235930 0.239527 17 16 0 -1.710201 0.000099 0.145145 18 8 0 -2.937761 0.000134 -0.617279 19 8 0 -1.783671 0.000161 1.588438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422938 0.000000 3 C 2.439590 1.390785 0.000000 4 C 2.791710 2.410149 1.403770 0.000000 5 C 2.410149 2.791710 2.430775 1.394878 0.000000 6 C 1.390785 2.439590 2.823257 2.430775 1.403770 7 H 3.431259 2.158531 1.088254 2.166165 3.415591 8 H 3.881099 3.395397 2.158879 1.089483 2.156732 9 H 3.395397 3.881100 3.416578 2.156732 1.089483 10 H 2.158532 3.431259 3.911493 3.415591 2.166165 11 C 2.451400 1.492977 2.560615 3.818797 4.276569 12 H 3.327920 2.170649 2.787426 4.131196 4.827488 13 H 3.079745 2.168013 3.072107 4.349600 4.858931 14 C 1.492977 2.451400 3.749322 4.276568 3.818796 15 H 2.168014 3.079752 4.350972 4.858938 4.349600 16 H 2.170648 3.327916 4.516105 4.827481 4.131193 17 S 2.563356 2.563355 3.887091 4.855231 4.855233 18 O 3.731807 3.731808 5.064304 6.110263 6.110262 19 O 3.209452 3.209446 4.303225 5.157218 5.157225 6 7 8 9 10 6 C 0.000000 7 H 3.911493 0.000000 8 H 3.416578 2.486809 0.000000 9 H 2.158879 4.313030 2.483744 0.000000 10 H 1.088254 4.999716 4.313030 2.486809 0.000000 11 C 3.749323 2.820911 4.709930 5.364897 4.608742 12 H 4.516113 2.681846 4.863057 5.895471 5.436074 13 H 4.350962 3.174957 5.185713 5.936585 5.185709 14 C 2.560615 4.608742 5.364896 4.709929 2.820911 15 H 3.072103 5.185722 5.936594 5.185711 3.174946 16 H 2.787427 5.436065 5.895462 4.863055 2.681853 17 S 3.887095 4.405907 5.867950 5.867953 4.405914 18 O 5.064302 5.474565 7.121849 7.121849 5.474563 19 O 4.303239 4.776181 6.093861 6.093872 4.776203 11 12 13 14 15 11 C 0.000000 12 H 1.107024 0.000000 13 H 1.107669 1.747638 0.000000 14 C 2.656744 3.620271 3.187493 0.000000 15 H 3.187496 4.253355 3.362458 1.107669 0.000000 16 H 3.620270 4.471961 4.253352 1.107024 1.747638 17 S 1.784237 2.440791 2.438257 1.784238 2.438257 18 O 2.659794 3.252858 2.775802 2.659791 2.775797 19 O 2.639495 2.813697 3.556732 2.639498 3.556734 16 17 18 19 16 H 0.000000 17 S 2.440791 0.000000 18 O 3.252857 1.445058 0.000000 19 O 2.813700 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): 2.4966721 0.7005859 0.6240027 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3703188692 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.970317097306E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.51D-04 Max=8.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.77D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.42D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.59D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.75D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.19D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.49D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000148567 -0.000001181 0.000708936 2 6 0.000148585 0.000001239 0.000708894 3 6 0.000273184 -0.000033376 -0.000133769 4 6 0.000412395 0.000011490 -0.001079333 5 6 0.000412357 -0.000011597 -0.001079184 6 6 0.000273147 0.000033349 -0.000133544 7 1 0.000022394 -0.000002853 -0.000012392 8 1 0.000033240 -0.000003920 -0.000157034 9 1 0.000033239 0.000003903 -0.000157009 10 1 0.000022389 0.000002850 -0.000012358 11 6 0.000155358 0.000106519 0.001178331 12 1 0.000022369 -0.000044300 0.000150141 13 1 0.000025473 0.000074473 0.000136106 14 6 0.000155339 -0.000106415 0.001178231 15 1 0.000025470 -0.000074454 0.000136092 16 1 0.000022367 0.000044300 0.000150120 17 16 -0.000634965 0.000000020 0.000178892 18 8 0.000843634 -0.000000016 -0.001679767 19 8 -0.002394543 -0.000000030 -0.000081354 ------------------------------------------------------------------- Cartesian Forces: Max 0.002394543 RMS 0.000539905 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 = 0.006706344 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 = 13.18768 # 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 0.713039 -0.711433 -0.293471 2 6 0 0.713116 0.711334 -0.293519 3 6 0 1.903747 1.411392 -0.129575 4 6 0 3.097987 0.697287 0.055552 5 6 0 3.097912 -0.697622 0.055592 6 6 0 1.903595 -1.411609 -0.129489 7 1 0 1.910375 2.499629 -0.126503 8 1 0 4.029466 1.241693 0.207001 9 1 0 4.029333 -1.242119 0.207071 10 1 0 1.910106 -2.499848 -0.126351 11 6 0 -0.643271 1.329340 -0.376699 12 1 0 -0.733487 2.232523 0.257259 13 1 0 -0.874261 1.690257 -1.398255 14 6 0 -0.643416 -1.329299 -0.376599 15 1 0 -0.874449 -1.690270 -1.398125 16 1 0 -0.733727 -2.232421 0.257431 17 16 0 -1.712288 0.000099 0.145722 18 8 0 -2.932029 0.000134 -0.629356 19 8 0 -1.800615 0.000161 1.588193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422767 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 H 3.431096 2.158547 1.088262 2.166103 3.415527 8 H 3.881219 3.395582 2.158880 1.089480 2.156771 9 H 3.395582 3.881219 3.416514 2.156771 1.089480 10 H 2.158547 3.431096 3.911246 3.415527 2.166103 11 C 2.451787 1.492862 2.560293 3.818814 4.276904 12 H 3.326052 2.170261 2.789068 4.132533 4.827633 13 H 3.083534 2.167602 3.066699 4.344916 4.857344 14 C 1.492862 2.451787 3.749725 4.276903 3.818814 15 H 2.167602 3.083540 4.352918 4.857351 4.344916 16 H 2.170260 3.326048 4.514799 4.827627 4.132530 17 S 2.565420 2.565418 3.891432 4.861373 4.861375 18 O 3.729030 3.729031 5.062228 6.108700 6.108699 19 O 3.219547 3.219542 4.320254 5.179891 5.179897 6 7 8 9 10 6 C 0.000000 7 H 3.911246 0.000000 8 H 3.416514 2.486800 0.000000 9 H 2.158880 4.312996 2.483812 0.000000 10 H 1.088262 4.999477 4.312996 2.486800 0.000000 11 C 3.749726 2.820156 4.709868 5.365298 4.609240 12 H 4.514806 2.684888 4.865181 5.895770 5.434250 13 H 4.352910 3.166486 5.179246 5.934739 5.189163 14 C 2.560293 4.609239 5.365297 4.709868 2.820156 15 H 3.066695 5.189174 5.934747 5.179244 3.166476 16 H 2.789069 5.434242 5.895763 4.865180 2.684894 17 S 3.891435 4.409699 5.874780 5.874783 4.409704 18 O 5.062227 5.472587 7.120630 7.120629 5.472585 19 O 4.320266 4.791552 6.118736 6.118746 4.791571 11 12 13 14 15 11 C 0.000000 12 H 1.107149 0.000000 13 H 1.107788 1.747740 0.000000 14 C 2.658639 3.618903 3.196058 0.000000 15 H 3.196061 4.260102 3.380527 1.107788 0.000000 16 H 3.618902 4.464944 4.260100 1.107150 1.747740 17 S 1.783985 2.440124 2.437784 1.783986 2.437783 18 O 2.658766 3.256260 2.771666 2.658764 2.771661 19 O 2.639501 2.809553 3.554354 2.639504 3.554355 16 17 18 19 16 H 0.000000 17 S 2.440125 0.000000 18 O 3.256259 1.445169 0.000000 19 O 2.809556 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): 2.4985839 0.6992363 0.6226929 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2939219820 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.973056622423E-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=3.08D-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=3.82D-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 0.000142758 -0.000001674 0.000679471 2 6 0.000142773 0.000001727 0.000679434 3 6 0.000256716 -0.000032612 -0.000131209 4 6 0.000382574 0.000011377 -0.001038418 5 6 0.000382541 -0.000011482 -0.001038288 6 6 0.000256686 0.000032586 -0.000131014 7 1 0.000021011 -0.000002793 -0.000012129 8 1 0.000029918 -0.000003885 -0.000150836 9 1 0.000029918 0.000003869 -0.000150813 10 1 0.000021007 0.000002791 -0.000012099 11 6 0.000148842 0.000102140 0.001142189 12 1 0.000021740 -0.000044547 0.000145043 13 1 0.000024302 0.000071793 0.000133563 14 6 0.000148825 -0.000102044 0.001142100 15 1 0.000024298 -0.000071775 0.000133551 16 1 0.000021739 0.000044548 0.000145025 17 16 -0.000597255 0.000000023 0.000173543 18 8 0.000843031 -0.000000026 -0.001607547 19 8 -0.002301421 -0.000000015 -0.000101565 ------------------------------------------------------------------- Cartesian Forces: Max 0.002301421 RMS 0.000519566 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 = 0.007035119 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 = 13.43199 # 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 0.714262 -0.711349 -0.286845 2 6 0 0.714339 0.711250 -0.286893 3 6 0 1.906177 1.411265 -0.130884 4 6 0 3.101778 0.697303 0.045404 5 6 0 3.101703 -0.697639 0.045445 6 6 0 1.906025 -1.411483 -0.130796 7 1 0 1.912772 2.499512 -0.127936 8 1 0 4.034382 1.241725 0.189685 9 1 0 4.034249 -1.242152 0.189757 10 1 0 1.912503 -2.499730 -0.127781 11 6 0 -0.641731 1.330280 -0.365469 12 1 0 -0.731021 2.228892 0.275294 13 1 0 -0.871785 1.699356 -1.384445 14 6 0 -0.641876 -1.330237 -0.365370 15 1 0 -0.871973 -1.699368 -1.384316 16 1 0 -0.731261 -2.228790 0.275464 17 16 0 -1.714315 0.000099 0.146302 18 8 0 -2.926088 0.000134 -0.641373 19 8 0 -1.817529 0.000161 1.587798 --------------------------------------------------------------------- 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 H 3.430934 2.158562 1.088271 2.166042 3.415463 8 H 3.881337 3.395764 2.158880 1.089478 2.156809 9 H 3.395764 3.881337 3.416449 2.156809 1.089478 10 H 2.158562 3.430934 3.911002 3.415463 2.166042 11 C 2.452172 1.492748 2.559966 3.818814 4.277219 12 H 3.324133 2.169875 2.790755 4.133880 4.827752 13 H 3.087356 2.167201 3.061288 4.340251 4.855798 14 C 1.492748 2.452172 3.750119 4.277218 3.818813 15 H 2.167202 3.087361 4.354911 4.855804 4.340252 16 H 2.169875 3.324130 4.513447 4.827747 4.133878 17 S 2.567443 2.567441 3.895663 4.867343 4.867345 18 O 3.726130 3.726131 5.059909 6.106790 6.106789 19 O 3.229629 3.229624 4.337174 5.202362 5.202367 6 7 8 9 10 6 C 0.000000 7 H 3.911002 0.000000 8 H 3.416449 2.486793 0.000000 9 H 2.158880 4.312962 2.483877 0.000000 10 H 1.088271 4.999242 4.312962 2.486793 0.000000 11 C 3.750120 2.819399 4.709784 5.365675 4.609727 12 H 4.513453 2.688024 4.867329 5.896038 5.432363 13 H 4.354904 3.157977 5.172792 5.932937 5.192667 14 C 2.559966 4.609727 5.365674 4.709784 2.819399 15 H 3.061285 5.192677 5.932944 5.172791 3.157969 16 H 2.790756 5.432356 5.896031 4.867328 2.688030 17 S 3.895666 4.413393 5.881415 5.881417 4.413398 18 O 5.059908 5.470382 7.119013 7.119013 5.470380 19 O 4.337184 4.806834 6.143376 6.143384 4.806850 11 12 13 14 15 11 C 0.000000 12 H 1.107274 0.000000 13 H 1.107905 1.747844 0.000000 14 C 2.660518 3.617430 3.204655 0.000000 15 H 3.204657 4.266779 3.398724 1.107905 0.000000 16 H 3.617429 4.457683 4.266776 1.107274 1.747844 17 S 1.783740 2.439472 2.437318 1.783741 2.437318 18 O 2.657763 3.259749 2.767612 2.657761 2.767609 19 O 2.639502 2.805425 3.551891 2.639505 3.551892 16 17 18 19 16 H 0.000000 17 S 2.439473 0.000000 18 O 3.259748 1.445277 0.000000 19 O 2.805427 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): 2.5004175 0.6979258 0.6214215 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2196281499 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.chk" B after Tr= 0.000265 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) = -0.975693951543E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-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 0.000136993 -0.000002144 0.000650777 2 6 0.000137005 0.000002194 0.000650747 3 6 0.000240866 -0.000031867 -0.000128490 4 6 0.000354117 0.000011289 -0.000998281 5 6 0.000354089 -0.000011390 -0.000998167 6 6 0.000240842 0.000031840 -0.000128321 7 1 0.000019683 -0.000002733 -0.000011851 8 1 0.000026759 -0.000003852 -0.000144775 9 1 0.000026759 0.000003837 -0.000144755 10 1 0.000019679 0.000002731 -0.000011826 11 6 0.000142427 0.000097776 0.001106166 12 1 0.000021106 -0.000044750 0.000139926 13 1 0.000023180 0.000069085 0.000130984 14 6 0.000142410 -0.000097685 0.001106090 15 1 0.000023176 -0.000069069 0.000130973 16 1 0.000021106 0.000044751 0.000139911 17 16 -0.000561111 0.000000022 0.000168125 18 8 0.000840712 -0.000000034 -0.001536785 19 8 -0.002209797 -0.000000001 -0.000120450 ------------------------------------------------------------------- Cartesian Forces: Max 0.002209797 RMS 0.000499631 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 = 0.007386874 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 = 13.67631 # 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 0.715476 -0.711265 -0.280250 2 6 0 0.715553 0.711167 -0.280299 3 6 0 1.908544 1.411141 -0.132215 4 6 0 3.105432 0.697319 0.035266 5 6 0 3.105357 -0.697656 0.035309 6 6 0 1.908391 -1.411359 -0.132125 7 1 0 1.915104 2.499397 -0.129391 8 1 0 4.039100 1.241756 0.172410 9 1 0 4.038967 -1.242185 0.172484 10 1 0 1.914834 -2.499615 -0.129233 11 6 0 -0.640195 1.331211 -0.354169 12 1 0 -0.728539 2.225137 0.293455 13 1 0 -0.869354 1.708515 -1.370454 14 6 0 -0.640340 -1.331167 -0.354070 15 1 0 -0.869544 -1.708525 -1.370326 16 1 0 -0.728779 -2.225034 0.293623 17 16 0 -1.716284 0.000099 0.146884 18 8 0 -2.919940 0.000133 -0.653327 19 8 0 -1.834410 0.000161 1.587252 --------------------------------------------------------------------- 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 1.403614 0.000000 5 C 2.410662 2.792051 2.430524 1.394974 0.000000 6 C 1.391086 2.439249 2.822501 2.430524 1.403614 7 H 3.430775 2.158578 1.088279 2.165982 3.415402 8 H 3.881452 3.395944 2.158879 1.089476 2.156847 9 H 3.395944 3.881452 3.416385 2.156847 1.089476 10 H 2.158578 3.430775 3.910763 3.415402 2.165982 11 C 2.452553 1.492637 2.559633 3.818796 4.277516 12 H 3.322165 2.169494 2.792488 4.135242 4.827848 13 H 3.091208 2.166812 3.055878 4.335608 4.854292 14 C 1.492637 2.452553 3.750504 4.277516 3.818795 15 H 2.166813 3.091213 4.356949 4.854297 4.335608 16 H 2.169493 3.322162 4.512049 4.827843 4.135240 17 S 2.569424 2.569423 3.899784 4.873142 4.873144 18 O 3.723107 3.723107 5.057347 6.104534 6.104533 19 O 3.239693 3.239689 4.353979 5.224626 5.224631 6 7 8 9 10 6 C 0.000000 7 H 3.910763 0.000000 8 H 3.416385 2.486786 0.000000 9 H 2.158879 4.312929 2.483941 0.000000 10 H 1.088279 4.999012 4.312929 2.486786 0.000000 11 C 3.750505 2.818641 4.709681 5.366030 4.610205 12 H 4.512054 2.691257 4.869505 5.896276 5.430412 13 H 4.356942 3.149435 5.166355 5.931181 5.196219 14 C 2.559633 4.610205 5.366030 4.709680 2.818641 15 H 3.055875 5.196228 5.931187 5.166354 3.149428 16 H 2.792489 5.430406 5.896270 4.869504 2.691262 17 S 3.899786 4.416989 5.887853 5.887855 4.416993 18 O 5.057346 5.467950 7.117001 7.117001 5.467948 19 O 4.353987 4.822022 6.167775 6.167782 4.822036 11 12 13 14 15 11 C 0.000000 12 H 1.107397 0.000000 13 H 1.108020 1.747948 0.000000 14 C 2.662377 3.615849 3.213277 0.000000 15 H 3.213279 4.273376 3.417040 1.108020 0.000000 16 H 3.615848 4.450172 4.273374 1.107397 1.747948 17 S 1.783502 2.438835 2.436861 1.783502 2.436861 18 O 2.656783 3.263323 2.763646 2.656782 2.763643 19 O 2.639500 2.801317 3.549343 2.639502 3.549343 16 17 18 19 16 H 0.000000 17 S 2.438835 0.000000 18 O 3.263322 1.445381 0.000000 19 O 2.801319 1.445204 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): 2.5021746 0.6966542 0.6201881 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1474402335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.978231005463E-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 0.000131298 -0.000002616 0.000622840 2 6 0.000131308 0.000002662 0.000622813 3 6 0.000225595 -0.000031135 -0.000125628 4 6 0.000327008 0.000011194 -0.000958917 5 6 0.000326984 -0.000011291 -0.000958818 6 6 0.000225577 0.000031108 -0.000125486 7 1 0.000018404 -0.000002675 -0.000011561 8 1 0.000023765 -0.000003820 -0.000138846 9 1 0.000023765 0.000003806 -0.000138830 10 1 0.000018401 0.000002673 -0.000011540 11 6 0.000136123 0.000093436 0.001070292 12 1 0.000020467 -0.000044908 0.000134794 13 1 0.000022107 0.000066354 0.000128370 14 6 0.000136107 -0.000093351 0.001070226 15 1 0.000022102 -0.000066339 0.000128361 16 1 0.000020468 0.000044909 0.000134780 17 16 -0.000526535 0.000000023 0.000162652 18 8 0.000836762 -0.000000040 -0.001467490 19 8 -0.002119707 0.000000010 -0.000138011 ------------------------------------------------------------------- Cartesian Forces: Max 0.002119707 RMS 0.000480098 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 = 0.007762982 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 = 13.92062 # 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 0.716681 -0.711183 -0.273686 2 6 0 0.716758 0.711085 -0.273734 3 6 0 1.910845 1.411019 -0.133567 4 6 0 3.108948 0.697335 0.025140 5 6 0 3.108873 -0.697673 0.025183 6 6 0 1.910692 -1.411238 -0.133476 7 1 0 1.917369 2.499283 -0.130867 8 1 0 4.043622 1.241786 0.155178 9 1 0 4.043488 -1.242217 0.155254 10 1 0 1.917098 -2.499502 -0.130706 11 6 0 -0.638664 1.332130 -0.342800 12 1 0 -0.726042 2.221255 0.311737 13 1 0 -0.866970 1.717729 -1.356283 14 6 0 -0.638809 -1.332086 -0.342701 15 1 0 -0.867160 -1.717737 -1.356155 16 1 0 -0.726282 -2.221152 0.311903 17 16 0 -1.718193 0.000099 0.147469 18 8 0 -2.913584 0.000133 -0.665216 19 8 0 -1.851253 0.000161 1.586554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422267 0.000000 3 C 2.439140 1.391186 0.000000 4 C 2.792160 2.410827 1.403561 0.000000 5 C 2.410827 2.792161 2.430443 1.395007 0.000000 6 C 1.391186 2.439140 2.822257 2.430443 1.403561 7 H 3.430618 2.158595 1.088287 2.165922 3.415342 8 H 3.881565 3.396120 2.158877 1.089474 2.156885 9 H 3.396120 3.881565 3.416320 2.156885 1.089474 10 H 2.158595 3.430618 3.910527 3.415342 2.165922 11 C 2.452930 1.492527 2.559297 3.818762 4.277797 12 H 3.320145 2.169116 2.794271 4.136619 4.827921 13 H 3.095090 2.166435 3.050469 4.330988 4.852828 14 C 1.492527 2.452930 3.750880 4.277796 3.818761 15 H 2.166435 3.095094 4.359031 4.852832 4.330988 16 H 2.169115 3.320142 4.510604 4.827917 4.136618 17 S 2.571362 2.571362 3.903793 4.878770 4.878771 18 O 3.719958 3.719959 5.054539 6.101932 6.101931 19 O 3.249736 3.249733 4.370665 5.246680 5.246684 6 7 8 9 10 6 C 0.000000 7 H 3.910527 0.000000 8 H 3.416320 2.486780 0.000000 9 H 2.158877 4.312896 2.484002 0.000000 10 H 1.088287 4.998785 4.312896 2.486780 0.000000 11 C 3.750881 2.817883 4.709559 5.366365 4.610674 12 H 4.510609 2.694590 4.871711 5.896486 5.428397 13 H 4.359025 3.140862 5.159937 5.929471 5.199819 14 C 2.559297 4.610673 5.366364 4.709559 2.817883 15 H 3.050467 5.199826 5.929476 5.159936 3.140855 16 H 2.794272 5.428392 5.896481 4.871710 2.694594 17 S 3.903795 4.420487 5.894096 5.894097 4.420490 18 O 5.054538 5.465289 7.114595 7.114595 5.465287 19 O 4.370673 4.837112 6.191932 6.191938 4.837124 11 12 13 14 15 11 C 0.000000 12 H 1.107518 0.000000 13 H 1.108133 1.748054 0.000000 14 C 2.664217 3.614158 3.221922 0.000000 15 H 3.221923 4.279888 3.435466 1.108133 0.000000 16 H 3.614157 4.442407 4.279886 1.107518 1.748053 17 S 1.783271 2.438213 2.436412 1.783271 2.436412 18 O 2.655830 3.266981 2.759772 2.655828 2.759769 19 O 2.639492 2.797234 3.546709 2.639494 3.546709 16 17 18 19 16 H 0.000000 17 S 2.438213 0.000000 18 O 3.266980 1.445481 0.000000 19 O 2.797235 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): 2.5038568 0.6954215 0.6189926 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0773605145 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.980669691932E-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 0.000125681 -0.000003090 0.000595645 2 6 0.000125690 0.000003134 0.000595623 3 6 0.000210900 -0.000030417 -0.000122640 4 6 0.000301211 0.000011088 -0.000920324 5 6 0.000301192 -0.000011181 -0.000920242 6 6 0.000210886 0.000030391 -0.000122519 7 1 0.000017177 -0.000002618 -0.000011260 8 1 0.000020929 -0.000003788 -0.000133051 9 1 0.000020929 0.000003774 -0.000133036 10 1 0.000017174 0.000002615 -0.000011242 11 6 0.000129930 0.000089129 0.001034585 12 1 0.000019825 -0.000045020 0.000129652 13 1 0.000021082 0.000063602 0.000125722 14 6 0.000129916 -0.000089049 0.001034528 15 1 0.000021078 -0.000063589 0.000125715 16 1 0.000019827 0.000045021 0.000129640 17 16 -0.000493486 0.000000022 0.000157140 18 8 0.000831239 -0.000000046 -0.001399676 19 8 -0.002031181 0.000000020 -0.000154259 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031181 RMS 0.000460964 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 = 0.008165393 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 = 14.16493 # 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 0.717875 -0.711101 -0.267150 2 6 0 0.717953 0.711004 -0.267199 3 6 0 1.913081 1.410900 -0.134940 4 6 0 3.112327 0.697351 0.015024 5 6 0 3.112251 -0.697690 0.015069 6 6 0 1.912928 -1.411119 -0.134848 7 1 0 1.919566 2.499172 -0.132362 8 1 0 4.047948 1.241815 0.137987 9 1 0 4.047814 -1.242247 0.138065 10 1 0 1.919295 -2.499391 -0.132199 11 6 0 -0.637138 1.333039 -0.331363 12 1 0 -0.723530 2.217245 0.330134 13 1 0 -0.864630 1.726995 -1.341932 14 6 0 -0.637284 -1.332994 -0.331265 15 1 0 -0.864821 -1.727000 -1.341804 16 1 0 -0.723770 -2.217141 0.330299 17 16 0 -1.720044 0.000099 0.148055 18 8 0 -2.907022 0.000133 -0.677038 19 8 0 -1.868056 0.000161 1.585701 --------------------------------------------------------------------- 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 2.822018 2.430363 1.403507 7 H 3.430464 2.158611 1.088294 2.165862 3.415284 8 H 3.881676 3.396293 2.158874 1.089471 2.156923 9 H 3.396293 3.881676 3.416256 2.156923 1.089471 10 H 2.158611 3.430464 3.910297 3.415284 2.165862 11 C 2.453303 1.492420 2.558957 3.818714 4.278060 12 H 3.318073 2.168742 2.796105 4.138015 4.827974 13 H 3.098998 2.166069 3.045065 4.326394 4.851405 14 C 1.492420 2.453303 3.751247 4.278060 3.818713 15 H 2.166070 3.099001 4.361155 4.851409 4.326394 16 H 2.168742 3.318071 4.509114 4.827971 4.138014 17 S 2.573257 2.573256 3.907690 4.884226 4.884227 18 O 3.716684 3.716684 5.051487 6.098985 6.098985 19 O 3.259753 3.259751 4.387229 5.268521 5.268524 6 7 8 9 10 6 C 0.000000 7 H 3.910297 0.000000 8 H 3.416256 2.486775 0.000000 9 H 2.158874 4.312863 2.484062 0.000000 10 H 1.088294 4.998563 4.312863 2.486775 0.000000 11 C 3.751247 2.817127 4.709421 5.366679 4.611132 12 H 4.509118 2.698026 4.873950 5.896669 5.426318 13 H 4.361151 3.132262 5.153541 5.927807 5.203463 14 C 2.558957 4.611132 5.366678 4.709421 2.817127 15 H 3.045064 5.203469 5.927811 5.153540 3.132256 16 H 2.796106 5.426314 5.896665 4.873950 2.698029 17 S 3.907691 4.423885 5.900143 5.900145 4.423887 18 O 5.051486 5.462400 7.111796 7.111796 5.462398 19 O 4.387236 4.852100 6.215841 6.215846 4.852110 11 12 13 14 15 11 C 0.000000 12 H 1.107638 0.000000 13 H 1.108244 1.748159 0.000000 14 C 2.666033 3.612351 3.230582 0.000000 15 H 3.230584 4.286305 3.453995 1.108244 0.000000 16 H 3.612350 4.434386 4.286304 1.107638 1.748159 17 S 1.783046 2.437607 2.435972 1.783046 2.435972 18 O 2.654901 3.270721 2.755994 2.654900 2.755991 19 O 2.639480 2.793178 3.543988 2.639481 3.543989 16 17 18 19 16 H 0.000000 17 S 2.437607 0.000000 18 O 3.270721 1.445577 0.000000 19 O 2.793180 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): 2.5054659 0.6942275 0.6178348 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0093908918 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.983011902821E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-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 0.000120148 -0.000003560 0.000569180 2 6 0.000120155 0.000003599 0.000569162 3 6 0.000196781 -0.000029714 -0.000119536 4 6 0.000276690 0.000010981 -0.000882501 5 6 0.000276675 -0.000011069 -0.000882431 6 6 0.000196769 0.000029689 -0.000119433 7 1 0.000015999 -0.000002562 -0.000010950 8 1 0.000018246 -0.000003756 -0.000127386 9 1 0.000018247 0.000003744 -0.000127374 10 1 0.000015997 0.000002559 -0.000010934 11 6 0.000123854 0.000084864 0.000999065 12 1 0.000019181 -0.000045083 0.000124506 13 1 0.000020105 0.000060835 0.000123042 14 6 0.000123841 -0.000084789 0.000999017 15 1 0.000020100 -0.000060823 0.000123036 16 1 0.000019183 0.000045084 0.000124495 17 16 -0.000461928 0.000000022 0.000151604 18 8 0.000824202 -0.000000050 -0.001333354 19 8 -0.001944245 0.000000028 -0.000169209 ------------------------------------------------------------------- Cartesian Forces: Max 0.001944245 RMS 0.000442225 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 = 0.008593422 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 = 14.40924 # 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 0.719058 -0.711021 -0.260645 2 6 0 0.719136 0.710924 -0.260694 3 6 0 1.915250 1.410783 -0.136333 4 6 0 3.115569 0.697368 0.004921 5 6 0 3.115493 -0.697708 0.004966 6 6 0 1.915097 -1.411002 -0.136240 7 1 0 1.921695 2.499063 -0.133877 8 1 0 4.052080 1.241843 0.120839 9 1 0 4.051946 -1.242277 0.120918 10 1 0 1.921423 -2.499282 -0.133712 11 6 0 -0.635618 1.333935 -0.319859 12 1 0 -0.721005 2.213104 0.348643 13 1 0 -0.862335 1.736307 -1.327401 14 6 0 -0.635764 -1.333888 -0.319762 15 1 0 -0.862526 -1.736311 -1.327273 16 1 0 -0.721245 -2.212999 0.348806 17 16 0 -1.721835 0.000099 0.148642 18 8 0 -2.900253 0.000132 -0.688789 19 8 0 -1.884815 0.000162 1.584694 --------------------------------------------------------------------- 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 2.430284 1.395076 0.000000 6 C 1.391387 2.438930 2.821785 2.430284 1.403453 7 H 3.430312 2.158628 1.088302 2.165804 3.415227 8 H 3.881784 3.396463 2.158871 1.089469 2.156961 9 H 3.396463 3.881784 3.416193 2.156961 1.089469 10 H 2.158628 3.430312 3.910071 3.415227 2.165804 11 C 2.453670 1.492314 2.558616 3.818652 4.278308 12 H 3.315949 2.168373 2.797992 4.139433 4.828008 13 H 3.102932 2.165715 3.039668 4.321828 4.850025 14 C 1.492314 2.453670 3.751605 4.278308 3.818652 15 H 2.165716 3.102935 4.363322 4.850028 4.321828 16 H 2.168373 3.315948 4.507578 4.828005 4.139432 17 S 2.575105 2.575105 3.911473 4.889511 4.889511 18 O 3.713282 3.713283 5.048189 6.095694 6.095694 19 O 3.269742 3.269740 4.403666 5.290144 5.290146 6 7 8 9 10 6 C 0.000000 7 H 3.910071 0.000000 8 H 3.416193 2.486770 0.000000 9 H 2.158871 4.312832 2.484120 0.000000 10 H 1.088302 4.998345 4.312832 2.486770 0.000000 11 C 3.751605 2.816374 4.709269 5.366974 4.611580 12 H 4.507581 2.701566 4.876227 5.896828 5.424176 13 H 4.363318 3.123638 5.147171 5.926191 5.207151 14 C 2.558616 4.611579 5.366973 4.709269 2.816374 15 H 3.039667 5.207156 5.926195 5.147170 3.123634 16 H 2.797993 5.424172 5.896824 4.876226 2.701569 17 S 3.911475 4.427182 5.905997 5.905998 4.427185 18 O 5.048188 5.459283 7.108607 7.108606 5.459281 19 O 4.403671 4.866982 6.239501 6.239505 4.866990 11 12 13 14 15 11 C 0.000000 12 H 1.107757 0.000000 13 H 1.108352 1.748265 0.000000 14 C 2.667823 3.610427 3.239255 0.000000 15 H 3.239256 4.292622 3.472618 1.108352 0.000000 16 H 3.610427 4.426103 4.292621 1.107757 1.748265 17 S 1.782828 2.437016 2.435541 1.782828 2.435541 18 O 2.653999 3.274543 2.752316 2.653998 2.752314 19 O 2.639463 2.789155 3.541181 2.639464 3.541182 16 17 18 19 16 H 0.000000 17 S 2.437016 0.000000 18 O 3.274543 1.445670 0.000000 19 O 2.789157 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): 2.5070036 0.6930722 0.6167145 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9435355275 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.985259511747E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-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 0.000114706 -0.000004016 0.000543441 2 6 0.000114713 0.000004052 0.000543426 3 6 0.000183224 -0.000029027 -0.000116330 4 6 0.000253411 0.000010864 -0.000845448 5 6 0.000253398 -0.000010948 -0.000845388 6 6 0.000183217 0.000029003 -0.000116243 7 1 0.000014874 -0.000002504 -0.000010629 8 1 0.000015714 -0.000003725 -0.000121849 9 1 0.000015715 0.000003714 -0.000121839 10 1 0.000014873 0.000002502 -0.000010616 11 6 0.000117918 0.000080694 0.000963750 12 1 0.000018533 -0.000045096 0.000119371 13 1 0.000019171 0.000058045 0.000120304 14 6 0.000117907 -0.000080624 0.000963709 15 1 0.000019166 -0.000058034 0.000120299 16 1 0.000018535 0.000045098 0.000119362 17 16 -0.000431829 0.000000023 0.000146042 18 8 0.000815690 -0.000000053 -0.001268549 19 8 -0.001858936 0.000000034 -0.000182811 ------------------------------------------------------------------- Cartesian Forces: Max 0.001858936 RMS 0.000423878 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 = 0.009046363 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 = 14.65355 # 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 0.720230 -0.710942 -0.254168 2 6 0 0.720307 0.710845 -0.254217 3 6 0 1.917351 1.410668 -0.137745 4 6 0 3.118674 0.697385 -0.005170 5 6 0 3.118599 -0.697726 -0.005125 6 6 0 1.917198 -1.410888 -0.137651 7 1 0 1.923755 2.498956 -0.135409 8 1 0 4.056019 1.241870 0.103733 9 1 0 4.055884 -1.242306 0.103814 10 1 0 1.923483 -2.499176 -0.135243 11 6 0 -0.634104 1.334816 -0.308291 12 1 0 -0.718468 2.208831 0.367256 13 1 0 -0.860082 1.745661 -1.312691 14 6 0 -0.634250 -1.334769 -0.308194 15 1 0 -0.860275 -1.745664 -1.312564 16 1 0 -0.718708 -2.208725 0.367418 17 16 0 -1.723567 0.000100 0.149230 18 8 0 -2.893280 0.000132 -0.700468 19 8 0 -1.901528 0.000162 1.583531 --------------------------------------------------------------------- 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 2.430207 1.395110 0.000000 6 C 1.391486 2.438829 2.821556 2.430207 1.403398 7 H 3.430164 2.158644 1.088310 2.165746 3.415172 8 H 3.881889 3.396629 2.158866 1.089467 2.156998 9 H 3.396629 3.881889 3.416130 2.156998 1.089467 10 H 2.158644 3.430164 3.909850 3.415172 2.165746 11 C 2.454033 1.492211 2.558274 3.818579 4.278541 12 H 3.313773 2.168009 2.799935 4.140873 4.828024 13 H 3.106889 2.165374 3.034280 4.317291 4.848688 14 C 1.492211 2.454033 3.751953 4.278541 3.818579 15 H 2.165374 3.106891 4.365528 4.848690 4.317291 16 H 2.168009 3.313772 4.505996 4.828022 4.140873 17 S 2.576907 2.576907 3.915143 4.894624 4.894625 18 O 3.709752 3.709753 5.044645 6.092060 6.092060 19 O 3.279698 3.279696 4.419972 5.311546 5.311548 6 7 8 9 10 6 C 0.000000 7 H 3.909850 0.000000 8 H 3.416130 2.486766 0.000000 9 H 2.158866 4.312800 2.484177 0.000000 10 H 1.088309 4.998133 4.312800 2.486766 0.000000 11 C 3.751953 2.815627 4.709104 5.367251 4.612017 12 H 4.505999 2.705215 4.878543 5.896964 5.421968 13 H 4.365525 3.114996 5.140828 5.924623 5.210880 14 C 2.558274 4.612017 5.367250 4.709103 2.815627 15 H 3.034279 5.210884 5.924627 5.140828 3.114992 16 H 2.799935 5.421965 5.896961 4.878543 2.705218 17 S 3.915144 4.430380 5.911656 5.911657 4.430381 18 O 5.044645 5.455937 7.105027 7.105027 5.455935 19 O 4.419977 4.881753 6.262907 6.262910 4.881760 11 12 13 14 15 11 C 0.000000 12 H 1.107873 0.000000 13 H 1.108458 1.748372 0.000000 14 C 2.669586 3.608383 3.247933 0.000000 15 H 3.247934 4.298829 3.491325 1.108458 0.000000 16 H 3.608382 4.417555 4.298828 1.107873 1.748372 17 S 1.782617 2.436443 2.435119 1.782617 2.435119 18 O 2.653123 3.278444 2.748742 2.653122 2.748741 19 O 2.639442 2.785170 3.538287 2.639443 3.538288 16 17 18 19 16 H 0.000000 17 S 2.436443 0.000000 18 O 3.278444 1.445758 0.000000 19 O 2.785171 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): 2.5084716 0.6919553 0.6156317 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8797908151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.987414369759E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-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 0.000109371 -0.000004487 0.000518400 2 6 0.000109376 0.000004521 0.000518386 3 6 0.000170234 -0.000028358 -0.000113023 4 6 0.000231340 0.000010746 -0.000809149 5 6 0.000231330 -0.000010826 -0.000809099 6 6 0.000170229 0.000028334 -0.000112951 7 1 0.000013795 -0.000002452 -0.000010303 8 1 0.000013325 -0.000003695 -0.000116442 9 1 0.000013325 0.000003684 -0.000116434 10 1 0.000013794 0.000002450 -0.000010292 11 6 0.000112072 0.000076532 0.000928657 12 1 0.000017886 -0.000045058 0.000114229 13 1 0.000018280 0.000055258 0.000117559 14 6 0.000112061 -0.000076467 0.000928624 15 1 0.000018276 -0.000055247 0.000117555 16 1 0.000017889 0.000045060 0.000114221 17 16 -0.000403140 0.000000022 0.000140506 18 8 0.000805797 -0.000000056 -0.001205232 19 8 -0.001775239 0.000000040 -0.000195212 ------------------------------------------------------------------- Cartesian Forces: Max 0.001775239 RMS 0.000405916 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 = 0.009540370 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 = 14.89786 # 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 0.721388 -0.710865 -0.247720 2 6 0 0.721466 0.710768 -0.247769 3 6 0 1.919385 1.410556 -0.139176 4 6 0 3.121643 0.697402 -0.015249 5 6 0 3.121568 -0.697744 -0.015203 6 6 0 1.919232 -1.410776 -0.139081 7 1 0 1.925746 2.498852 -0.136959 8 1 0 4.059765 1.241897 0.086670 9 1 0 4.059630 -1.242334 0.086751 10 1 0 1.925474 -2.499072 -0.136791 11 6 0 -0.632596 1.335683 -0.296660 12 1 0 -0.715920 2.204424 0.385970 13 1 0 -0.857873 1.755053 -1.297803 14 6 0 -0.632742 -1.335635 -0.296564 15 1 0 -0.858066 -1.755054 -1.297676 16 1 0 -0.716159 -2.204317 0.386130 17 16 0 -1.725240 0.000100 0.149820 18 8 0 -2.886103 0.000131 -0.712072 19 8 0 -1.918190 0.000163 1.582211 --------------------------------------------------------------------- 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 H 3.430019 2.158661 1.088317 2.165689 3.415119 8 H 3.881991 3.396792 2.158861 1.089466 2.157035 9 H 3.396792 3.881991 3.416068 2.157035 1.089466 10 H 2.158661 3.430019 3.909634 3.415119 2.165689 11 C 2.454389 1.492110 2.557932 3.818496 4.278760 12 H 3.311544 2.167651 2.801934 4.142340 4.828025 13 H 3.110867 2.165044 3.028904 4.312786 4.847394 14 C 1.492110 2.454389 3.752292 4.278760 3.818496 15 H 2.165044 3.110869 4.367774 4.847396 4.312786 16 H 2.167650 3.311542 4.504370 4.828023 4.142340 17 S 2.578662 2.578661 3.918699 4.899567 4.899567 18 O 3.706094 3.706094 5.040856 6.088084 6.088084 19 O 3.289617 3.289615 4.436143 5.332724 5.332726 6 7 8 9 10 6 C 0.000000 7 H 3.909634 0.000000 8 H 3.416068 2.486762 0.000000 9 H 2.158861 4.312770 2.484231 0.000000 10 H 1.088317 4.997925 4.312770 2.486762 0.000000 11 C 3.752292 2.814886 4.708927 5.367510 4.612443 12 H 4.504372 2.708974 4.880902 5.897080 5.419697 13 H 4.367771 3.106337 5.134517 5.923104 5.214648 14 C 2.557932 4.612443 5.367510 4.708927 2.814886 15 H 3.028903 5.214652 5.923107 5.134517 3.106334 16 H 2.801935 5.419694 5.897077 4.880902 2.708977 17 S 3.918699 4.433476 5.917122 5.917123 4.433477 18 O 5.040855 5.452362 7.101060 7.101060 5.452361 19 O 4.436147 4.896411 6.286056 6.286059 4.896417 11 12 13 14 15 11 C 0.000000 12 H 1.107988 0.000000 13 H 1.108561 1.748478 0.000000 14 C 2.671318 3.606215 3.256612 0.000000 15 H 3.256613 4.304920 3.510107 1.108561 0.000000 16 H 3.606215 4.408741 4.304919 1.107988 1.748478 17 S 1.782413 2.435886 2.434707 1.782413 2.434707 18 O 2.652274 3.282423 2.745277 2.652274 2.745276 19 O 2.639417 2.781225 3.535306 2.639418 3.535307 16 17 18 19 16 H 0.000000 17 S 2.435886 0.000000 18 O 3.282422 1.445843 0.000000 19 O 2.781226 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): 2.5098715 0.6908769 0.6145861 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8181603265 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.989478295776E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-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=3.89D-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 0.000104140 -0.000004946 0.000494047 2 6 0.000104144 0.000004977 0.000494033 3 6 0.000157795 -0.000027706 -0.000109626 4 6 0.000210441 0.000010624 -0.000773606 5 6 0.000210432 -0.000010700 -0.000773563 6 6 0.000157792 0.000027684 -0.000109567 7 1 0.000012765 -0.000002400 -0.000009969 8 1 0.000011074 -0.000003665 -0.000111160 9 1 0.000011075 0.000003655 -0.000111154 10 1 0.000012764 0.000002398 -0.000009960 11 6 0.000106355 0.000072442 0.000893799 12 1 0.000017238 -0.000044970 0.000109096 13 1 0.000017433 0.000052464 0.000114786 14 6 0.000106345 -0.000072381 0.000893773 15 1 0.000017428 -0.000052454 0.000114783 16 1 0.000017241 0.000044973 0.000109088 17 16 -0.000375827 0.000000022 0.000134988 18 8 0.000794549 -0.000000059 -0.001143421 19 8 -0.001693184 0.000000044 -0.000206366 ------------------------------------------------------------------- Cartesian Forces: Max 0.001693184 RMS 0.000388334 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 = 0.010071311 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 = 15.14217 # 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 0.722533 -0.710789 -0.241299 2 6 0 0.722611 0.710692 -0.241348 3 6 0 1.921350 1.410447 -0.140625 4 6 0 3.124476 0.697419 -0.025315 5 6 0 3.124400 -0.697762 -0.025268 6 6 0 1.921196 -1.410667 -0.140530 7 1 0 1.927667 2.498751 -0.138526 8 1 0 4.063321 1.241922 0.069648 9 1 0 4.063186 -1.242361 0.069731 10 1 0 1.927395 -2.498971 -0.138356 11 6 0 -0.631095 1.336533 -0.284968 12 1 0 -0.713361 2.199881 0.404779 13 1 0 -0.855706 1.764478 -1.282737 14 6 0 -0.631241 -1.336485 -0.284872 15 1 0 -0.855900 -1.764478 -1.282610 16 1 0 -0.713600 -2.199774 0.404938 17 16 0 -1.726854 0.000100 0.150409 18 8 0 -2.878723 0.000131 -0.723600 19 8 0 -1.934800 0.000163 1.580732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421481 0.000000 3 C 2.438635 1.391682 0.000000 4 C 2.792674 2.411598 1.403289 0.000000 5 C 2.411598 2.792674 2.430058 1.395180 0.000000 6 C 1.391682 2.438635 2.821115 2.430058 1.403289 7 H 3.429877 2.158677 1.088324 2.165633 3.415068 8 H 3.882091 3.396950 2.158855 1.089464 2.157071 9 H 3.396950 3.882091 3.416007 2.157071 1.089464 10 H 2.158677 3.429877 3.909424 3.415068 2.165633 11 C 2.454739 1.492012 2.557591 3.818403 4.278966 12 H 3.309261 2.167298 2.803992 4.143835 4.828011 13 H 3.114864 2.164726 3.023541 4.308315 4.846143 14 C 1.492012 2.454739 3.752621 4.278966 3.818403 15 H 2.164726 3.114866 4.370056 4.846145 4.308315 16 H 2.167297 3.309260 4.502699 4.828009 4.143835 17 S 2.580367 2.580367 3.922139 4.904339 4.904339 18 O 3.702305 3.702306 5.036819 6.083766 6.083766 19 O 3.299495 3.299494 4.452175 5.353674 5.353676 6 7 8 9 10 6 C 0.000000 7 H 3.909424 0.000000 8 H 3.416007 2.486759 0.000000 9 H 2.158855 4.312740 2.484283 0.000000 10 H 1.088324 4.997722 4.312740 2.486759 0.000000 11 C 3.752621 2.814154 4.708741 5.367754 4.612859 12 H 4.502701 2.712846 4.883307 5.897176 5.417361 13 H 4.370054 3.097668 5.128239 5.921634 5.218454 14 C 2.557591 4.612859 5.367754 4.708741 2.814154 15 H 3.023540 5.218457 5.921636 5.128239 3.097665 16 H 2.803993 5.417359 5.897174 4.883307 2.712848 17 S 3.922139 4.436470 5.922396 5.922396 4.436471 18 O 5.036819 5.448559 7.096707 7.096707 5.448558 19 O 4.452178 4.910951 6.308946 6.308948 4.910956 11 12 13 14 15 11 C 0.000000 12 H 1.108101 0.000000 13 H 1.108662 1.748585 0.000000 14 C 2.673019 3.603921 3.265286 0.000000 15 H 3.265287 4.310886 3.528955 1.108662 0.000000 16 H 3.603921 4.399655 4.310885 1.108101 1.748585 17 S 1.782216 2.435346 2.434304 1.782216 2.434304 18 O 2.651452 3.286477 2.741925 2.651452 2.741924 19 O 2.639388 2.777326 3.532239 2.639389 3.532239 16 17 18 19 16 H 0.000000 17 S 2.435346 0.000000 18 O 3.286477 1.445923 0.000000 19 O 2.777327 1.445361 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): 2.5112051 0.6898366 0.6135776 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7586447081 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.991453098018E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-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 0.000099024 -0.000005402 0.000470367 2 6 0.000099027 0.000005430 0.000470357 3 6 0.000145902 -0.000027072 -0.000106151 4 6 0.000190681 0.000010496 -0.000738807 5 6 0.000190674 -0.000010568 -0.000738773 6 6 0.000145900 0.000027050 -0.000106102 7 1 0.000011781 -0.000002349 -0.000009631 8 1 0.000008957 -0.000003636 -0.000106003 9 1 0.000008958 0.000003627 -0.000105997 10 1 0.000011781 0.000002347 -0.000009623 11 6 0.000100762 0.000068427 0.000859189 12 1 0.000016590 -0.000044830 0.000103976 13 1 0.000016627 0.000049668 0.000111984 14 6 0.000100753 -0.000068368 0.000859168 15 1 0.000016622 -0.000049660 0.000111982 16 1 0.000016593 0.000044833 0.000103969 17 16 -0.000349866 0.000000020 0.000129506 18 8 0.000782008 -0.000000060 -0.001083111 19 8 -0.001612774 0.000000047 -0.000216301 ------------------------------------------------------------------- Cartesian Forces: Max 0.001612774 RMS 0.000371126 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 = 0.010642916 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 = 15.38648 # 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 0.723664 -0.710714 -0.234905 2 6 0 0.723742 0.710619 -0.234955 3 6 0 1.923245 1.410341 -0.142092 4 6 0 3.127174 0.697436 -0.035367 5 6 0 3.127098 -0.697780 -0.035320 6 6 0 1.923092 -1.410561 -0.141995 7 1 0 1.929518 2.498652 -0.140108 8 1 0 4.066687 1.241947 0.052669 9 1 0 4.066551 -1.242387 0.052752 10 1 0 1.929246 -2.498873 -0.139937 11 6 0 -0.629601 1.337367 -0.273215 12 1 0 -0.710794 2.195202 0.423676 13 1 0 -0.853580 1.773931 -1.267495 14 6 0 -0.629747 -1.337317 -0.273120 15 1 0 -0.853775 -1.773929 -1.267368 16 1 0 -0.711032 -2.195094 0.423834 17 16 0 -1.728408 0.000100 0.150998 18 8 0 -2.871140 0.000130 -0.735048 19 8 0 -1.951353 0.000164 1.579096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421333 0.000000 3 C 2.438542 1.391778 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 1.391778 2.438542 2.820903 2.429987 1.403235 7 H 3.429738 2.158694 1.088331 2.165578 3.415019 8 H 3.882188 3.397104 2.158849 1.089462 2.157106 9 H 3.397104 3.882188 3.415947 2.157106 1.089462 10 H 2.158694 3.429738 3.909219 3.415019 2.165578 11 C 2.455082 1.491916 2.557253 3.818303 4.279158 12 H 3.306924 2.166951 2.806111 4.145361 4.827984 13 H 3.118879 2.164421 3.018193 4.303880 4.844936 14 C 1.491916 2.455082 3.752941 4.279158 3.818303 15 H 2.164421 3.118880 4.372375 4.844937 4.303880 16 H 2.166950 3.306924 4.500984 4.827983 4.145360 17 S 2.582022 2.582022 3.925463 4.908939 4.908940 18 O 3.698386 3.698386 5.032536 6.079108 6.079108 19 O 3.309330 3.309329 4.468065 5.374394 5.374395 6 7 8 9 10 6 C 0.000000 7 H 3.909219 0.000000 8 H 3.415947 2.486757 0.000000 9 H 2.158849 4.312711 2.484334 0.000000 10 H 1.088331 4.997525 4.312711 2.486757 0.000000 11 C 3.752941 2.813431 4.708548 5.367982 4.613263 12 H 4.500985 2.716833 4.885761 5.897256 5.414962 13 H 4.372373 3.088990 5.121998 5.920213 5.222295 14 C 2.557253 4.613263 5.367982 4.708548 2.813431 15 H 3.018193 5.222297 5.920215 5.121998 3.088988 16 H 2.806112 5.414960 5.897254 4.885761 2.716835 17 S 3.925463 4.439362 5.927477 5.927477 4.439363 18 O 5.032536 5.444528 7.091970 7.091970 5.444527 19 O 4.468067 4.925370 6.331572 6.331574 4.925374 11 12 13 14 15 11 C 0.000000 12 H 1.108211 0.000000 13 H 1.108759 1.748691 0.000000 14 C 2.674684 3.601498 3.273950 0.000000 15 H 3.273951 4.316721 3.547860 1.108759 0.000000 16 H 3.601498 4.390296 4.316720 1.108211 1.748691 17 S 1.782026 2.434824 2.433911 1.782026 2.433911 18 O 2.650658 3.290605 2.738689 2.650658 2.738688 19 O 2.639355 2.773477 3.529084 2.639356 3.529084 16 17 18 19 16 H 0.000000 17 S 2.434824 0.000000 18 O 3.290605 1.445999 0.000000 19 O 2.773478 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): 2.5124739 0.6888345 0.6126060 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7012441235 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.993340545315E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-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= 36 RMS=6.51D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094027 -0.000005848 0.000447345 2 6 0.000094030 0.000005875 0.000447337 3 6 0.000134550 -0.000026457 -0.000102602 4 6 0.000172026 0.000010367 -0.000704745 5 6 0.000172020 -0.000010435 -0.000704716 6 6 0.000134550 0.000026437 -0.000102563 7 1 0.000010844 -0.000002300 -0.000009287 8 1 0.000006969 -0.000003608 -0.000100967 9 1 0.000006970 0.000003599 -0.000100962 10 1 0.000010844 0.000002298 -0.000009281 11 6 0.000095291 0.000064490 0.000824841 12 1 0.000015942 -0.000044637 0.000098873 13 1 0.000015859 0.000046874 0.000109152 14 6 0.000095283 -0.000064436 0.000824825 15 1 0.000015855 -0.000046866 0.000109150 16 1 0.000015945 0.000044639 0.000098867 17 16 -0.000325227 0.000000020 0.000124066 18 8 0.000768235 -0.000000061 -0.001024286 19 8 -0.001534011 0.000000049 -0.000225047 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534011 RMS 0.000354285 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 = 0.011259777 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 = 15.63079 # 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 0.724780 -0.710642 -0.228538 2 6 0 0.724858 0.710546 -0.228588 3 6 0 1.925071 1.410238 -0.143575 4 6 0 3.129735 0.697453 -0.045406 5 6 0 3.129659 -0.697798 -0.045359 6 6 0 1.924917 -1.410459 -0.143478 7 1 0 1.931299 2.498556 -0.141705 8 1 0 4.069863 1.241970 0.035731 9 1 0 4.069728 -1.242412 0.035815 10 1 0 1.931026 -2.498777 -0.141534 11 6 0 -0.628114 1.338181 -0.261405 12 1 0 -0.708218 2.190385 0.442657 13 1 0 -0.851495 1.783407 -1.252078 14 6 0 -0.628260 -1.338131 -0.261310 15 1 0 -0.851691 -1.783404 -1.251950 16 1 0 -0.708457 -2.190276 0.442814 17 16 0 -1.729904 0.000100 0.151587 18 8 0 -2.863356 0.000129 -0.746415 19 8 0 -1.967847 0.000164 1.577299 --------------------------------------------------------------------- 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 H 3.429603 2.158710 1.088337 2.165525 3.414971 8 H 3.882282 3.397254 2.158842 1.089460 2.157141 9 H 3.397254 3.882282 3.415888 2.157141 1.089460 10 H 2.158710 3.429603 3.909021 3.414971 2.165525 11 C 2.455418 1.491823 2.556918 3.818196 4.279339 12 H 3.304534 2.166610 2.808293 4.146919 4.827946 13 H 3.122908 2.164128 3.012864 4.299482 4.843773 14 C 1.491823 2.455418 3.753251 4.279339 3.818196 15 H 2.164128 3.122909 4.374729 4.843774 4.299482 16 H 2.166610 3.304533 4.499224 4.827945 4.146919 17 S 2.583626 2.583626 3.928670 4.913369 4.913370 18 O 3.694335 3.694336 5.028007 6.074110 6.074110 19 O 3.319117 3.319116 4.483807 5.394880 5.394881 6 7 8 9 10 6 C 0.000000 7 H 3.909021 0.000000 8 H 3.415888 2.486755 0.000000 9 H 2.158842 4.312683 2.484382 0.000000 10 H 1.088337 4.997333 4.312683 2.486755 0.000000 11 C 3.753251 2.812720 4.708347 5.368195 4.613655 12 H 4.499226 2.720937 4.888266 5.897320 5.412498 13 H 4.374727 3.080310 5.115796 5.918841 5.226168 14 C 2.556918 4.613655 5.368195 4.708347 2.812720 15 H 3.012864 5.226170 5.918843 5.115796 3.080308 16 H 2.808293 5.412496 5.897319 4.888266 2.720938 17 S 3.928671 4.442152 5.932366 5.932366 4.442152 18 O 5.028007 5.440269 7.086851 7.086850 5.440268 19 O 4.483809 4.939664 6.353933 6.353934 4.939667 11 12 13 14 15 11 C 0.000000 12 H 1.108320 0.000000 13 H 1.108854 1.748796 0.000000 14 C 2.676312 3.598943 3.282599 0.000000 15 H 3.282599 4.322416 3.566811 1.108854 0.000000 16 H 3.598943 4.380661 4.322415 1.108320 1.748796 17 S 1.781843 2.434320 2.433529 1.781843 2.433529 18 O 2.649891 3.294804 2.735573 2.649891 2.735572 19 O 2.639320 2.769683 3.525843 2.639320 3.525844 16 17 18 19 16 H 0.000000 17 S 2.434320 0.000000 18 O 3.294804 1.446071 0.000000 19 O 2.769684 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): 2.5136797 0.6878704 0.6116713 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6459588103 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.995142372976E-01 A.U. after 12 cycles NFock= 11 Conv=0.89D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.65D-05 Max=3.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.13D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.49D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089161 -0.000006302 0.000424963 2 6 0.000089162 0.000006326 0.000424953 3 6 0.000123717 -0.000025862 -0.000098984 4 6 0.000154446 0.000010227 -0.000671400 5 6 0.000154443 -0.000010290 -0.000671385 6 6 0.000123717 0.000025843 -0.000098962 7 1 0.000009953 -0.000002253 -0.000008937 8 1 0.000005106 -0.000003580 -0.000096050 9 1 0.000005108 0.000003572 -0.000096049 10 1 0.000009953 0.000002251 -0.000008936 11 6 0.000089939 0.000060631 0.000790767 12 1 0.000015295 -0.000044387 0.000093789 13 1 0.000015131 0.000044085 0.000106291 14 6 0.000089931 -0.000060581 0.000790757 15 1 0.000015125 -0.000044081 0.000106292 16 1 0.000015300 0.000044392 0.000093787 17 16 -0.000301888 0.000000016 0.000118642 18 8 0.000753298 -0.000000065 -0.000966918 19 8 -0.001456898 0.000000057 -0.000232618 ------------------------------------------------------------------- Cartesian Forces: Max 0.001456898 RMS 0.000337805 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 = 0.011927068 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 = 15.87510 # 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 0.725881 -0.710571 -0.222197 2 6 0 0.725958 0.710476 -0.222247 3 6 0 1.926825 1.410138 -0.145073 4 6 0 3.132161 0.697469 -0.055432 5 6 0 3.132085 -0.697815 -0.055384 6 6 0 1.926672 -1.410359 -0.144976 7 1 0 1.933008 2.498463 -0.143317 8 1 0 4.072852 1.241993 0.018834 9 1 0 4.072716 -1.242436 0.018919 10 1 0 1.932735 -2.498684 -0.143144 11 6 0 -0.626635 1.338976 -0.249539 12 1 0 -0.705636 2.185430 0.461715 13 1 0 -0.849450 1.792901 -1.236487 14 6 0 -0.626781 -1.338925 -0.249443 15 1 0 -0.849646 -1.792897 -1.236358 16 1 0 -0.705874 -2.185319 0.461872 17 16 0 -1.731341 0.000100 0.152176 18 8 0 -2.855372 0.000129 -0.757698 19 8 0 -1.984279 0.000165 1.575343 --------------------------------------------------------------------- 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 2.412014 1.403128 0.000000 5 C 2.412014 2.792951 2.429848 1.395285 0.000000 6 C 1.391964 2.438365 2.820497 2.429848 1.403128 7 H 3.429472 2.158726 1.088344 2.165473 3.414925 8 H 3.882373 3.397400 2.158835 1.089459 2.157175 9 H 3.397400 3.882373 3.415830 2.157175 1.089459 10 H 2.158726 3.429472 3.908828 3.414925 2.165473 11 C 2.455746 1.491732 2.556587 3.818083 4.279508 12 H 3.302090 2.166277 2.810538 4.148512 4.827898 13 H 3.126951 2.163848 3.007556 4.295124 4.842654 14 C 1.491732 2.455746 3.753551 4.279508 3.818083 15 H 2.163848 3.126952 4.377115 4.842655 4.295124 16 H 2.166277 3.302089 4.497422 4.827897 4.148512 17 S 2.585178 2.585178 3.931761 4.917629 4.917629 18 O 3.690153 3.690153 5.023231 6.068774 6.068774 19 O 3.328853 3.328852 4.499399 5.415129 5.415130 6 7 8 9 10 6 C 0.000000 7 H 3.908828 0.000000 8 H 3.415830 2.486754 0.000000 9 H 2.158835 4.312656 2.484429 0.000000 10 H 1.088344 4.997148 4.312656 2.486754 0.000000 11 C 3.753551 2.812021 4.708142 5.368394 4.614036 12 H 4.497423 2.725159 4.890824 5.897371 5.409971 13 H 4.377113 3.071630 5.109637 5.917520 5.230072 14 C 2.556587 4.614036 5.368394 4.708142 2.812021 15 H 3.007556 5.230074 5.917521 5.109636 3.071628 16 H 2.810538 5.409969 5.897370 4.890824 2.725161 17 S 3.931761 4.444838 5.937064 5.937064 4.444838 18 O 5.023231 5.435782 7.081350 7.081350 5.435781 19 O 4.499401 4.953829 6.376024 6.376026 4.953831 11 12 13 14 15 11 C 0.000000 12 H 1.108426 0.000000 13 H 1.108946 1.748900 0.000000 14 C 2.677901 3.596254 3.291226 0.000000 15 H 3.291227 4.327965 3.585798 1.108946 0.000000 16 H 3.596253 4.370749 4.327964 1.108426 1.748900 17 S 1.781667 2.433834 2.433157 1.781667 2.433157 18 O 2.649152 3.299072 2.732581 2.649152 2.732580 19 O 2.639281 2.765949 3.522517 2.639281 3.522517 16 17 18 19 16 H 0.000000 17 S 2.433834 0.000000 18 O 3.299072 1.446139 0.000000 19 O 2.765950 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): 2.5148242 0.6869441 0.6107733 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5927899214 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.996860279854E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.16D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.64D-05 Max=3.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.11D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=6.47D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084386 -0.000006681 0.000403182 2 6 0.000084389 0.000006702 0.000403181 3 6 0.000113460 -0.000025289 -0.000095308 4 6 0.000137873 0.000010144 -0.000638785 5 6 0.000137868 -0.000010203 -0.000638765 6 6 0.000113462 0.000025270 -0.000095283 7 1 0.000009108 -0.000002207 -0.000008590 8 1 0.000003365 -0.000003553 -0.000091251 9 1 0.000003365 0.000003546 -0.000091247 10 1 0.000009108 0.000002205 -0.000008585 11 6 0.000084724 0.000056897 0.000756972 12 1 0.000014650 -0.000044084 0.000088739 13 1 0.000014459 0.000041302 0.000103401 14 6 0.000084718 -0.000056850 0.000756966 15 1 0.000014456 -0.000041292 0.000103401 16 1 0.000014654 0.000044086 0.000088731 17 16 -0.000279802 0.000000020 0.000113254 18 8 0.000737189 -0.000000062 -0.000911052 19 8 -0.001381430 0.000000048 -0.000238962 ------------------------------------------------------------------- Cartesian Forces: Max 0.001381430 RMS 0.000321675 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 = 0.012644488 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 = 16.11941 # 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 0.726965 -0.710502 -0.215881 2 6 0 0.727043 0.710407 -0.215931 3 6 0 1.928509 1.410041 -0.146587 4 6 0 3.134453 0.697486 -0.065443 5 6 0 3.134376 -0.697833 -0.065395 6 6 0 1.928355 -1.410262 -0.146490 7 1 0 1.934645 2.498373 -0.144941 8 1 0 4.075654 1.242014 0.001979 9 1 0 4.075518 -1.242459 0.002064 10 1 0 1.934372 -2.498595 -0.144768 11 6 0 -0.625163 1.339749 -0.237618 12 1 0 -0.703048 2.180334 0.480845 13 1 0 -0.847443 1.802409 -1.220723 14 6 0 -0.625310 -1.339698 -0.237522 15 1 0 -0.847641 -1.802403 -1.220594 16 1 0 -0.703286 -2.180223 0.481001 17 16 0 -1.732718 0.000100 0.152764 18 8 0 -2.847190 0.000128 -0.768895 19 8 0 -2.000645 0.000165 1.573225 --------------------------------------------------------------------- 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 2.412144 1.403075 0.000000 5 C 2.412144 2.793037 2.429782 1.395319 0.000000 6 C 1.392055 2.438281 2.820304 2.429782 1.403075 7 H 3.429344 2.158741 1.088350 2.165422 3.414881 8 H 3.882460 3.397541 2.158828 1.089457 2.157209 9 H 3.397541 3.882460 3.415773 2.157209 1.089457 10 H 2.158741 3.429344 3.908641 3.414881 2.165422 11 C 2.456065 1.491644 2.556261 3.817965 4.279666 12 H 3.299591 2.165950 2.812848 4.150143 4.827841 13 H 3.131005 2.163580 3.002271 4.290806 4.841578 14 C 1.491644 2.456065 3.753841 4.279666 3.817965 15 H 2.163580 3.131005 4.379532 4.841579 4.290807 16 H 2.165950 3.299590 4.495576 4.827841 4.150142 17 S 2.586676 2.586676 3.934733 4.921718 4.921718 18 O 3.685838 3.685838 5.018209 6.063101 6.063101 19 O 3.338534 3.338533 4.514837 5.435137 5.435138 6 7 8 9 10 6 C 0.000000 7 H 3.908641 0.000000 8 H 3.415773 2.486753 0.000000 9 H 2.158828 4.312630 2.484474 0.000000 10 H 1.088350 4.996968 4.312630 2.486753 0.000000 11 C 3.753841 2.811337 4.707934 5.368581 4.614405 12 H 4.495577 2.729503 4.893440 5.897410 5.407379 13 H 4.379531 3.062954 5.103521 5.916247 5.234005 14 C 2.556261 4.614405 5.368580 4.707934 2.811337 15 H 3.002270 5.234006 5.916248 5.103521 3.062953 16 H 2.812848 5.407378 5.897409 4.893439 2.729503 17 S 3.934734 4.447420 5.941571 5.941571 4.447421 18 O 5.018208 5.431067 7.075471 7.075471 5.431067 19 O 4.514838 4.967861 6.397844 6.397845 4.967863 11 12 13 14 15 11 C 0.000000 12 H 1.108529 0.000000 13 H 1.109035 1.749003 0.000000 14 C 2.679448 3.593427 3.299828 0.000000 15 H 3.299828 4.333359 3.604812 1.109035 0.000000 16 H 3.593427 4.360557 4.333359 1.108529 1.749003 17 S 1.781498 2.433367 2.432795 1.781498 2.432795 18 O 2.648441 3.303406 2.729716 2.648441 2.729716 19 O 2.639240 2.762279 3.519105 2.639240 3.519105 16 17 18 19 16 H 0.000000 17 S 2.433367 0.000000 18 O 3.303406 1.446202 0.000000 19 O 2.762279 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): 2.5159089 0.6860557 0.6099118 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5417365857 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.998495925456E-01 A.U. after 12 cycles NFock= 11 Conv=0.10D-07 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.63D-05 Max=3.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.08D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 32 RMS=6.45D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.39D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079794 -0.000007147 0.000382031 2 6 0.000079796 0.000007169 0.000382021 3 6 0.000103630 -0.000024734 -0.000091584 4 6 0.000122354 0.000009973 -0.000606845 5 6 0.000122352 -0.000010029 -0.000606838 6 6 0.000103633 0.000024717 -0.000091573 7 1 0.000008306 -0.000002163 -0.000008235 8 1 0.000001737 -0.000003528 -0.000086566 9 1 0.000001738 0.000003521 -0.000086566 10 1 0.000008307 0.000002162 -0.000008235 11 6 0.000079619 0.000053226 0.000723465 12 1 0.000014006 -0.000043723 0.000083706 13 1 0.000013803 0.000038534 0.000100484 14 6 0.000079612 -0.000053179 0.000723458 15 1 0.000013798 -0.000038532 0.000100485 16 1 0.000014012 0.000043728 0.000083706 17 16 -0.000258874 0.000000014 0.000107916 18 8 0.000719979 -0.000000063 -0.000856628 19 8 -0.001307602 0.000000055 -0.000244202 ------------------------------------------------------------------- Cartesian Forces: Max 0.001307602 RMS 0.000305888 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 = 0.013426539 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 = 16.36372 # 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 0.728033 -0.710435 -0.209589 2 6 0 0.728110 0.710341 -0.209639 3 6 0 1.930120 1.409948 -0.148115 4 6 0 3.136609 0.697502 -0.075441 5 6 0 3.136533 -0.697850 -0.075393 6 6 0 1.929966 -1.410169 -0.148017 7 1 0 1.936210 2.498286 -0.146578 8 1 0 4.078270 1.242035 -0.014836 9 1 0 4.078134 -1.242481 -0.014751 10 1 0 1.935938 -2.498508 -0.146405 11 6 0 -0.623700 1.340501 -0.225644 12 1 0 -0.700457 2.175098 0.500040 13 1 0 -0.845475 1.811924 -1.204788 14 6 0 -0.623847 -1.340449 -0.225549 15 1 0 -0.845673 -1.811918 -1.204659 16 1 0 -0.700694 -2.174985 0.500196 17 16 0 -1.734036 0.000100 0.153350 18 8 0 -2.838809 0.000127 -0.780004 19 8 0 -2.016943 0.000166 1.570947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420776 0.000000 3 C 2.438200 1.392144 0.000000 4 C 2.793121 2.412269 1.403024 0.000000 5 C 2.412269 2.793121 2.429719 1.395353 0.000000 6 C 1.392144 2.438200 2.820117 2.429719 1.403024 7 H 3.429221 2.158757 1.088356 2.165373 3.414839 8 H 3.882545 3.397678 2.158820 1.089455 2.157241 9 H 3.397678 3.882545 3.415718 2.157241 1.089455 10 H 2.158757 3.429221 3.908460 3.414839 2.165373 11 C 2.456375 1.491559 2.555941 3.817844 4.279814 12 H 3.297038 2.165632 2.815226 4.151812 4.827778 13 H 3.135067 2.163325 2.997010 4.286532 4.840546 14 C 1.491559 2.456375 3.754121 4.279814 3.817844 15 H 2.163326 3.135068 4.381978 4.840547 4.286532 16 H 2.165631 3.297037 4.493688 4.827777 4.151811 17 S 2.588121 2.588121 3.937588 4.925637 4.925637 18 O 3.681390 3.681390 5.012940 6.057092 6.057092 19 O 3.348157 3.348156 4.530118 5.454903 5.454904 6 7 8 9 10 6 C 0.000000 7 H 3.908460 0.000000 8 H 3.415718 2.486753 0.000000 9 H 2.158820 4.312604 2.484516 0.000000 10 H 1.088356 4.996794 4.312604 2.486753 0.000000 11 C 3.754121 2.810669 4.707723 5.368754 4.614761 12 H 4.493689 2.733968 4.896114 5.897439 5.404725 13 H 4.381977 3.054288 5.097452 5.915024 5.237963 14 C 2.555941 4.614761 5.368754 4.707723 2.810669 15 H 2.997010 5.237964 5.915025 5.097452 3.054287 16 H 2.815226 5.404724 5.897438 4.896113 2.733969 17 S 3.937588 4.449899 5.945888 5.945889 4.449899 18 O 5.012940 5.426126 7.069215 7.069214 5.426125 19 O 4.530119 4.981758 6.419389 6.419390 4.981760 11 12 13 14 15 11 C 0.000000 12 H 1.108630 0.000000 13 H 1.109120 1.749104 0.000000 14 C 2.680950 3.590462 3.308396 0.000000 15 H 3.308397 4.338592 3.623842 1.109120 0.000000 16 H 3.590462 4.350083 4.338592 1.108630 1.749104 17 S 1.781336 2.432919 2.432445 1.781336 2.432445 18 O 2.647758 3.307803 2.726982 2.647758 2.726982 19 O 2.639197 2.758678 3.515609 2.639197 3.515609 16 17 18 19 16 H 0.000000 17 S 2.432919 0.000000 18 O 3.307803 1.446262 0.000000 19 O 2.758678 1.445550 2.490469 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5169353 0.6852049 0.6090868 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4927980727 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.100005092649 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= 32 RMS=6.43D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075296 -0.000007503 0.000361438 2 6 0.000075297 0.000007520 0.000361441 3 6 0.000094405 -0.000024202 -0.000087801 4 6 0.000107759 0.000009894 -0.000575604 5 6 0.000107756 -0.000009946 -0.000575589 6 6 0.000094407 0.000024186 -0.000087786 7 1 0.000007547 -0.000002121 -0.000007881 8 1 0.000000224 -0.000003501 -0.000082001 9 1 0.000000224 0.000003496 -0.000081997 10 1 0.000007548 0.000002120 -0.000007877 11 6 0.000074649 0.000049692 0.000690240 12 1 0.000013367 -0.000043308 0.000078717 13 1 0.000013171 0.000035781 0.000097536 14 6 0.000074644 -0.000049652 0.000690241 15 1 0.000013169 -0.000035770 0.000097536 16 1 0.000013370 0.000043309 0.000078709 17 16 -0.000239164 0.000000019 0.000102663 18 8 0.000701718 -0.000000060 -0.000803653 19 8 -0.001235387 0.000000046 -0.000248332 ------------------------------------------------------------------- Cartesian Forces: Max 0.001235387 RMS 0.000290436 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 = 0.014270347 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 = 16.60803 # 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 0.729083 -0.710371 -0.203321 2 6 0 0.729160 0.710277 -0.203371 3 6 0 1.931660 1.409858 -0.149657 4 6 0 3.138631 0.697518 -0.085424 5 6 0 3.138555 -0.697867 -0.085376 6 6 0 1.931506 -1.410079 -0.149559 7 1 0 1.937704 2.498202 -0.148227 8 1 0 4.080700 1.242055 -0.031612 9 1 0 4.080565 -1.242503 -0.031526 10 1 0 1.937431 -2.498424 -0.148053 11 6 0 -0.622246 1.341230 -0.213620 12 1 0 -0.697862 2.169721 0.519295 13 1 0 -0.843543 1.821443 -1.188685 14 6 0 -0.622392 -1.341177 -0.213524 15 1 0 -0.843743 -1.821435 -1.188555 16 1 0 -0.698098 -2.169607 0.519449 17 16 0 -1.735296 0.000100 0.153935 18 8 0 -2.830232 0.000126 -0.791023 19 8 0 -2.033169 0.000167 1.568506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420647 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 H 3.429102 2.158772 1.088362 2.165325 3.414799 8 H 3.882627 3.397810 2.158812 1.089454 2.157273 9 H 3.397810 3.882627 3.415664 2.157273 1.089454 10 H 2.158772 3.429102 3.908286 3.414799 2.165325 11 C 2.456676 1.491477 2.555628 3.817721 4.279952 12 H 3.294430 2.165321 2.817671 4.153522 4.827710 13 H 3.139136 2.163083 2.991778 4.282301 4.839558 14 C 1.491477 2.456676 3.754391 4.279952 3.817721 15 H 2.163083 3.139136 4.384452 4.839558 4.282301 16 H 2.165321 3.294430 4.491759 4.827709 4.153521 17 S 2.589510 2.589510 3.940323 4.929386 4.929386 18 O 3.676809 3.676809 5.007425 6.050748 6.050748 19 O 3.357718 3.357717 4.545237 5.474423 5.474423 6 7 8 9 10 6 C 0.000000 7 H 3.908286 0.000000 8 H 3.415664 2.486753 0.000000 9 H 2.158812 4.312580 2.484557 0.000000 10 H 1.088362 4.996626 4.312580 2.486753 0.000000 11 C 3.754391 2.810018 4.707511 5.368916 4.615104 12 H 4.491760 2.738556 4.898849 5.897460 5.402009 13 H 4.384451 3.045635 5.091432 5.913850 5.241944 14 C 2.555628 4.615104 5.368916 4.707511 2.810018 15 H 2.991777 5.241945 5.913850 5.091432 3.045634 16 H 2.817671 5.402008 5.897459 4.898849 2.738557 17 S 3.940323 4.452273 5.950016 5.950016 4.452274 18 O 5.007425 5.420957 7.062583 7.062583 5.420957 19 O 4.545238 4.995516 6.440657 6.440658 4.995518 11 12 13 14 15 11 C 0.000000 12 H 1.108729 0.000000 13 H 1.109202 1.749204 0.000000 14 C 2.682407 3.587356 3.316928 0.000000 15 H 3.316928 4.343657 3.642878 1.109202 0.000000 16 H 3.587356 4.339328 4.343657 1.108729 1.749204 17 S 1.781181 2.432490 2.432106 1.781181 2.432106 18 O 2.647104 3.312262 2.724383 2.647103 2.724382 19 O 2.639153 2.755150 3.512030 2.639153 3.512030 16 17 18 19 16 H 0.000000 17 S 2.432490 0.000000 18 O 3.312262 1.446317 0.000000 19 O 2.755151 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): 2.5179051 0.6843916 0.6082981 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4459746694 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.100152685497 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=4.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.60D-05 Max=3.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.03D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 32 RMS=6.42D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070956 -0.000007915 0.000341433 2 6 0.000070959 0.000007934 0.000341430 3 6 0.000085611 -0.000023690 -0.000083994 4 6 0.000094143 0.000009754 -0.000545022 5 6 0.000094140 -0.000009803 -0.000545011 6 6 0.000085614 0.000023676 -0.000083979 7 1 0.000006832 -0.000002081 -0.000007525 8 1 -0.000001186 -0.000003478 -0.000077533 9 1 -0.000001185 0.000003472 -0.000077532 10 1 0.000006832 0.000002079 -0.000007522 11 6 0.000069794 0.000046250 0.000657316 12 1 0.000012729 -0.000042833 0.000073755 13 1 0.000012577 0.000033043 0.000094562 14 6 0.000069789 -0.000046208 0.000657309 15 1 0.000012573 -0.000033038 0.000094561 16 1 0.000012733 0.000042835 0.000073752 17 16 -0.000220529 0.000000015 0.000097463 18 8 0.000682406 -0.000000057 -0.000752112 19 8 -0.001164788 0.000000044 -0.000251351 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164788 RMS 0.000275308 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 = 0.015188562 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 = 16.85234 # 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 0.730115 -0.710308 -0.197075 2 6 0 0.730192 0.710215 -0.197125 3 6 0 1.933126 1.409771 -0.151211 4 6 0 3.140519 0.697534 -0.095393 5 6 0 3.140443 -0.697884 -0.095345 6 6 0 1.932972 -1.409993 -0.151112 7 1 0 1.939124 2.498121 -0.149887 8 1 0 4.082947 1.242073 -0.048348 9 1 0 4.082811 -1.242523 -0.048261 10 1 0 1.938851 -2.498344 -0.149712 11 6 0 -0.620800 1.341934 -0.201546 12 1 0 -0.695265 2.164202 0.538603 13 1 0 -0.841648 1.830959 -1.172414 14 6 0 -0.620947 -1.341881 -0.201451 15 1 0 -0.841849 -1.830950 -1.172284 16 1 0 -0.695501 -2.164088 0.538757 17 16 0 -1.736496 0.000100 0.154519 18 8 0 -2.821460 0.000126 -0.801950 19 8 0 -2.049321 0.000167 1.565904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420523 0.000000 3 C 2.438047 1.392313 0.000000 4 C 2.793279 2.412506 1.402924 0.000000 5 C 2.412506 2.793279 2.429597 1.395418 0.000000 6 C 1.392313 2.438047 2.819764 2.429597 1.402924 7 H 3.428987 2.158786 1.088368 2.165279 3.414761 8 H 3.882705 3.397936 2.158804 1.089453 2.157303 9 H 3.397936 3.882705 3.415612 2.157303 1.089453 10 H 2.158786 3.428987 3.908119 3.414761 2.165279 11 C 2.456968 1.491399 2.555323 3.817596 4.280080 12 H 3.291768 2.165018 2.820186 4.155274 4.827637 13 H 3.143209 2.162854 2.986575 4.278116 4.838613 14 C 1.491399 2.456968 3.754650 4.280080 3.817596 15 H 2.162854 3.143209 4.386952 4.838613 4.278117 16 H 2.165018 3.291768 4.489789 4.827637 4.155274 17 S 2.590843 2.590843 3.942939 4.932965 4.932965 18 O 3.672094 3.672094 5.001665 6.044071 6.044071 19 O 3.367214 3.367214 4.560192 5.493693 5.493694 6 7 8 9 10 6 C 0.000000 7 H 3.908119 0.000000 8 H 3.415612 2.486754 0.000000 9 H 2.158804 4.312556 2.484596 0.000000 10 H 1.088368 4.996465 4.312556 2.486754 0.000000 11 C 3.754650 2.809386 4.707301 5.369066 4.615435 12 H 4.489789 2.743269 4.901647 5.897474 5.399230 13 H 4.386951 3.036999 5.085465 5.912724 5.245947 14 C 2.555323 4.615434 5.369066 4.707300 2.809386 15 H 2.986574 5.245947 5.912725 5.085464 3.036998 16 H 2.820186 5.399229 5.897473 4.901647 2.743270 17 S 3.942939 4.454543 5.953954 5.953954 4.454543 18 O 5.001664 5.415563 7.055578 7.055578 5.415563 19 O 4.560192 5.009132 6.461644 6.461645 5.009133 11 12 13 14 15 11 C 0.000000 12 H 1.108824 0.000000 13 H 1.109280 1.749302 0.000000 14 C 2.683815 3.584106 3.325415 0.000000 15 H 3.325415 4.348547 3.661909 1.109280 0.000000 16 H 3.584106 4.328290 4.348547 1.108824 1.749302 17 S 1.781033 2.432081 2.431778 1.781033 2.431778 18 O 2.646477 3.316777 2.721920 2.646476 2.721920 19 O 2.639108 2.751701 3.508369 2.639108 3.508369 16 17 18 19 16 H 0.000000 17 S 2.432081 0.000000 18 O 3.316777 1.446368 0.000000 19 O 2.751701 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): 2.5188199 0.6836157 0.6075456 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4012658310 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.100292523526 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 0.000066750 -0.000008295 0.000321965 2 6 0.000066752 0.000008312 0.000321962 3 6 0.000077322 -0.000023201 -0.000080150 4 6 0.000081431 0.000009634 -0.000515091 5 6 0.000081429 -0.000009679 -0.000515082 6 6 0.000077325 0.000023187 -0.000080140 7 1 0.000006157 -0.000002042 -0.000007165 8 1 -0.000002492 -0.000003455 -0.000073169 9 1 -0.000002491 0.000003449 -0.000073168 10 1 0.000006157 0.000002040 -0.000007164 11 6 0.000065066 0.000042934 0.000624680 12 1 0.000012094 -0.000042300 0.000068835 13 1 0.000012010 0.000030328 0.000091557 14 6 0.000065060 -0.000042895 0.000624676 15 1 0.000012007 -0.000030323 0.000091557 16 1 0.000012098 0.000042302 0.000068831 17 16 -0.000202994 0.000000014 0.000092339 18 8 0.000662095 -0.000000056 -0.000701987 19 8 -0.001095777 0.000000043 -0.000253287 ------------------------------------------------------------------- Cartesian Forces: Max 0.001095777 RMS 0.000260494 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 = 0.016188937 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 = 17.09665 # 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 0.731128 -0.710248 -0.190851 2 6 0 0.731206 0.710155 -0.190901 3 6 0 1.934519 1.409688 -0.152777 4 6 0 3.142273 0.697550 -0.105348 5 6 0 3.142197 -0.697900 -0.105299 6 6 0 1.934365 -1.409910 -0.152678 7 1 0 1.940471 2.498044 -0.151556 8 1 0 4.085010 1.242091 -0.065045 9 1 0 4.084875 -1.242542 -0.064959 10 1 0 1.940199 -2.498267 -0.151381 11 6 0 -0.619363 1.342613 -0.189426 12 1 0 -0.692669 2.158542 0.557958 13 1 0 -0.839789 1.840467 -1.155978 14 6 0 -0.619510 -1.342559 -0.189331 15 1 0 -0.839990 -1.840457 -1.155848 16 1 0 -0.692904 -2.158426 0.558110 17 16 0 -1.737637 0.000100 0.155101 18 8 0 -2.812494 0.000125 -0.812782 19 8 0 -2.065395 0.000168 1.563139 --------------------------------------------------------------------- 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 H 3.428876 2.158800 1.088373 2.165235 3.414724 8 H 3.882780 3.398058 2.158796 1.089451 2.157333 9 H 3.398058 3.882780 3.415562 2.157333 1.089451 10 H 2.158800 3.428876 3.907959 3.414724 2.165235 11 C 2.457248 1.491323 2.555026 3.817471 4.280199 12 H 3.289053 2.164724 2.822772 4.157072 4.827563 13 H 3.147285 2.162638 2.981404 4.273979 4.837710 14 C 1.491323 2.457248 3.754898 4.280199 3.817471 15 H 2.162639 3.147285 4.389475 4.837711 4.273979 16 H 2.164724 3.289052 4.487778 4.827562 4.157072 17 S 2.592119 2.592119 3.945435 4.936374 4.936374 18 O 3.667245 3.667245 4.995659 6.037061 6.037061 19 O 3.376643 3.376642 4.574978 5.512712 5.512713 6 7 8 9 10 6 C 0.000000 7 H 3.907959 0.000000 8 H 3.415562 2.486755 0.000000 9 H 2.158796 4.312534 2.484633 0.000000 10 H 1.088373 4.996311 4.312534 2.486755 0.000000 11 C 3.754898 2.808774 4.707091 5.369206 4.615752 12 H 4.487778 2.748108 4.904511 5.897484 5.396389 13 H 4.389475 3.028385 5.079551 5.911648 5.249967 14 C 2.555026 4.615752 5.369206 4.707091 2.808774 15 H 2.981403 5.249968 5.911648 5.079550 3.028385 16 H 2.822772 5.396389 5.897483 4.904511 2.748108 17 S 3.945435 4.456708 5.957703 5.957704 4.456708 18 O 4.995658 5.409944 7.048202 7.048202 5.409944 19 O 4.574979 5.022602 6.482349 6.482349 5.022603 11 12 13 14 15 11 C 0.000000 12 H 1.108916 0.000000 13 H 1.109355 1.749398 0.000000 14 C 2.685172 3.580712 3.333854 0.000000 15 H 3.333854 4.353255 3.680924 1.109355 0.000000 16 H 3.580712 4.316968 4.353255 1.108916 1.749398 17 S 1.780892 2.431691 2.431463 1.780892 2.431463 18 O 2.645877 3.321348 2.719597 2.645877 2.719597 19 O 2.639062 2.748335 3.504627 2.639063 3.504627 16 17 18 19 16 H 0.000000 17 S 2.431691 0.000000 18 O 3.321348 1.446414 0.000000 19 O 2.748335 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): 2.5196809 0.6828772 0.6068292 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3586702584 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.100424754114 A.U. after 13 cycles NFock= 12 Conv=0.41D-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 0.000062688 -0.000008666 0.000303016 2 6 0.000062689 0.000008682 0.000303014 3 6 0.000069506 -0.000022733 -0.000076279 4 6 0.000069605 0.000009511 -0.000485787 5 6 0.000069603 -0.000009553 -0.000485781 6 6 0.000069509 0.000022720 -0.000076273 7 1 0.000005523 -0.000002004 -0.000006805 8 1 -0.000003698 -0.000003432 -0.000068904 9 1 -0.000003698 0.000003427 -0.000068903 10 1 0.000005523 0.000002003 -0.000006804 11 6 0.000060455 0.000039741 0.000592337 12 1 0.000011463 -0.000041709 0.000063956 13 1 0.000011472 0.000027636 0.000088523 14 6 0.000060450 -0.000039704 0.000592335 15 1 0.000011469 -0.000027631 0.000088524 16 1 0.000011467 0.000041712 0.000063953 17 16 -0.000186522 0.000000013 0.000087289 18 8 0.000640827 -0.000000054 -0.000653246 19 8 -0.001028330 0.000000042 -0.000254166 ------------------------------------------------------------------- Cartesian Forces: Max 0.001028330 RMS 0.000245984 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 = 0.017284804 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 = 17.34096 # 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 0.732123 -0.710190 -0.184647 2 6 0 0.732201 0.710097 -0.184697 3 6 0 1.935838 1.409608 -0.154353 4 6 0 3.143893 0.697565 -0.115288 5 6 0 3.143817 -0.697916 -0.115239 6 6 0 1.935684 -1.409830 -0.154255 7 1 0 1.941746 2.497970 -0.153235 8 1 0 4.086891 1.242108 -0.081705 9 1 0 4.086756 -1.242560 -0.081618 10 1 0 1.941473 -2.498193 -0.153060 11 6 0 -0.617936 1.343266 -0.177261 12 1 0 -0.690073 2.152740 0.577353 13 1 0 -0.837963 1.849963 -1.139380 14 6 0 -0.618083 -1.343211 -0.177166 15 1 0 -0.838166 -1.849952 -1.139250 16 1 0 -0.690308 -2.152623 0.577505 17 16 0 -1.738720 0.000100 0.155680 18 8 0 -2.803335 0.000124 -0.823518 19 8 0 -2.081390 0.000169 1.560211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420288 0.000000 3 C 2.437908 1.392473 0.000000 4 C 2.793424 2.412724 1.402829 0.000000 5 C 2.412724 2.793424 2.429486 1.395481 0.000000 6 C 1.392473 2.437908 2.819439 2.429486 1.402829 7 H 3.428770 2.158814 1.088378 2.165192 3.414690 8 H 3.882852 3.398175 2.158787 1.089450 2.157361 9 H 3.398175 3.882852 3.415514 2.157361 1.089450 10 H 2.158814 3.428770 3.907805 3.414690 2.165192 11 C 2.457518 1.491250 2.554739 3.817346 4.280310 12 H 3.286283 2.164440 2.825429 4.158916 4.827487 13 H 3.151360 2.162436 2.976267 4.269891 4.836851 14 C 1.491250 2.457518 3.755136 4.280310 3.817346 15 H 2.162436 3.151360 4.392021 4.836851 4.269891 16 H 2.164440 3.286282 4.485728 4.827487 4.158916 17 S 2.593337 2.593337 3.947811 4.939614 4.939614 18 O 3.662262 3.662262 4.989408 6.029721 6.029721 19 O 3.386000 3.385999 4.589594 5.531477 5.531477 6 7 8 9 10 6 C 0.000000 7 H 3.907805 0.000000 8 H 3.415514 2.486756 0.000000 9 H 2.158787 4.312512 2.484669 0.000000 10 H 1.088378 4.996163 4.312512 2.486756 0.000000 11 C 3.755136 2.808183 4.706885 5.369336 4.616055 12 H 4.485728 2.753073 4.907443 5.897491 5.393488 13 H 4.392021 3.019798 5.073693 5.910619 5.254003 14 C 2.554739 4.616055 5.369336 4.706885 2.808183 15 H 2.976267 5.254004 5.910619 5.073693 3.019797 16 H 2.825429 5.393487 5.897490 4.907443 2.753073 17 S 3.947811 4.458767 5.961265 5.961265 4.458767 18 O 4.989408 5.404101 7.040457 7.040456 5.404100 19 O 4.589594 5.035923 6.502768 6.502768 5.035924 11 12 13 14 15 11 C 0.000000 12 H 1.109006 0.000000 13 H 1.109426 1.749491 0.000000 14 C 2.686477 3.577171 3.342239 0.000000 15 H 3.342239 4.357774 3.699914 1.109426 0.000000 16 H 3.577171 4.305363 4.357774 1.109006 1.749491 17 S 1.780758 2.431321 2.431159 1.780758 2.431159 18 O 2.645306 3.325969 2.717417 2.645306 2.717417 19 O 2.639018 2.745056 3.500805 2.639018 3.500805 16 17 18 19 16 H 0.000000 17 S 2.431321 0.000000 18 O 3.325969 1.446456 0.000000 19 O 2.745056 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): 2.5204898 0.6821758 0.6061489 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3181870821 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.100549519342 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 0.000058778 -0.000009048 0.000284565 2 6 0.000058780 0.000009063 0.000284561 3 6 0.000062134 -0.000022288 -0.000072384 4 6 0.000058647 0.000009369 -0.000457084 5 6 0.000058645 -0.000009408 -0.000457085 6 6 0.000062137 0.000022276 -0.000072385 7 1 0.000004928 -0.000001969 -0.000006444 8 1 -0.000004810 -0.000003410 -0.000064736 9 1 -0.000004809 0.000003406 -0.000064738 10 1 0.000004928 0.000001968 -0.000006446 11 6 0.000055959 0.000036669 0.000560286 12 1 0.000010836 -0.000041059 0.000059120 13 1 0.000010960 0.000024970 0.000085461 14 6 0.000055955 -0.000036635 0.000560287 15 1 0.000010957 -0.000024967 0.000085463 16 1 0.000010842 0.000041063 0.000059118 17 16 -0.000171078 0.000000012 0.000082315 18 8 0.000618634 -0.000000056 -0.000605858 19 8 -0.000962423 0.000000044 -0.000254015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000962423 RMS 0.000231767 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 = 0.018497527 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 = 17.58527 # 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 0.733098 -0.710135 -0.178463 2 6 0 0.733176 0.710042 -0.178513 3 6 0 1.937083 1.409532 -0.155940 4 6 0 3.145380 0.697579 -0.125214 5 6 0 3.145304 -0.697931 -0.125165 6 6 0 1.936929 -1.409755 -0.155841 7 1 0 1.942946 2.497899 -0.154921 8 1 0 4.088590 1.242124 -0.098327 9 1 0 4.088455 -1.242578 -0.098240 10 1 0 1.942674 -2.498122 -0.154747 11 6 0 -0.616519 1.343891 -0.165054 12 1 0 -0.687480 2.146796 0.596781 13 1 0 -0.836172 1.859440 -1.122623 14 6 0 -0.616666 -1.343835 -0.164959 15 1 0 -0.836375 -1.859428 -1.122491 16 1 0 -0.687714 -2.146679 0.596934 17 16 0 -1.739743 0.000101 0.156257 18 8 0 -2.793985 0.000123 -0.834156 19 8 0 -2.097301 0.000170 1.557120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420178 0.000000 3 C 2.437843 1.392548 0.000000 4 C 2.793492 2.412825 1.402784 0.000000 5 C 2.412825 2.793492 2.429433 1.395510 0.000000 6 C 1.392548 2.437843 2.819287 2.429433 1.402784 7 H 3.428669 2.158827 1.088383 2.165152 3.414657 8 H 3.882920 3.398286 2.158779 1.089449 2.157389 9 H 3.398286 3.882920 3.415467 2.157389 1.089449 10 H 2.158827 3.428669 3.907659 3.414657 2.165152 11 C 2.457777 1.491181 2.554462 3.817223 4.280413 12 H 3.283459 2.164164 2.828158 4.160808 4.827413 13 H 3.155433 2.162246 2.971167 4.265852 4.836033 14 C 1.491181 2.457777 3.755362 4.280413 3.817223 15 H 2.162246 3.155434 4.394587 4.836033 4.265852 16 H 2.164164 3.283459 4.483639 4.827412 4.160808 17 S 2.594497 2.594497 3.950065 4.942684 4.942684 18 O 3.657146 3.657146 4.982913 6.022051 6.022051 19 O 3.395282 3.395282 4.604034 5.549985 5.549985 6 7 8 9 10 6 C 0.000000 7 H 3.907659 0.000000 8 H 3.415467 2.486757 0.000000 9 H 2.158779 4.312492 2.484702 0.000000 10 H 1.088383 4.996022 4.312492 2.486757 0.000000 11 C 3.755362 2.807615 4.706683 5.369456 4.616345 12 H 4.483639 2.758165 4.910443 5.897496 5.390526 13 H 4.394586 3.011241 5.067893 5.909638 5.258052 14 C 2.554462 4.616345 5.369456 4.706683 2.807615 15 H 2.971167 5.258053 5.909638 5.067893 3.011241 16 H 2.828158 5.390526 5.897496 4.910443 2.758165 17 S 3.950065 4.460721 5.964638 5.964638 4.460721 18 O 4.982912 5.398033 7.032344 7.032343 5.398033 19 O 4.604035 5.049093 6.522899 6.522899 5.049094 11 12 13 14 15 11 C 0.000000 12 H 1.109092 0.000000 13 H 1.109494 1.749581 0.000000 14 C 2.687726 3.573482 3.350563 0.000000 15 H 3.350564 4.362098 3.718868 1.109494 0.000000 16 H 3.573482 4.293475 4.362098 1.109092 1.749581 17 S 1.780631 2.430971 2.430868 1.780631 2.430868 18 O 2.644763 3.330638 2.715383 2.644763 2.715383 19 O 2.638974 2.741870 3.496906 2.638974 3.496906 16 17 18 19 16 H 0.000000 17 S 2.430971 0.000000 18 O 3.330638 1.446494 0.000000 19 O 2.741870 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): 2.5212479 0.6815116 0.6055044 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2798156229 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.100666955772 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=3.55D-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 0.000054990 -0.000009365 0.000266584 2 6 0.000054990 0.000009377 0.000266586 3 6 0.000055272 -0.000021867 -0.000068477 4 6 0.000048491 0.000009280 -0.000428980 5 6 0.000048489 -0.000009315 -0.000428965 6 6 0.000055273 0.000021856 -0.000068468 7 1 0.000004372 -0.000001935 -0.000006088 8 1 -0.000005828 -0.000003390 -0.000060664 9 1 -0.000005828 0.000003387 -0.000060659 10 1 0.000004372 0.000001934 -0.000006082 11 6 0.000051587 0.000033743 0.000528520 12 1 0.000010215 -0.000040352 0.000054334 13 1 0.000010471 0.000022335 0.000082368 14 6 0.000051583 -0.000033712 0.000528521 15 1 0.000010471 -0.000022325 0.000082367 16 1 0.000010217 0.000040352 0.000054327 17 16 -0.000156635 0.000000011 0.000077426 18 8 0.000595527 -0.000000048 -0.000559826 19 8 -0.000898030 0.000000034 -0.000252826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898030 RMS 0.000217831 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 = 0.019826366 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 = 17.82958 # 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 0.734053 -0.710082 -0.172298 2 6 0 0.734131 0.709990 -0.172348 3 6 0 1.938254 1.409460 -0.157536 4 6 0 3.146733 0.697593 -0.135125 5 6 0 3.146657 -0.697946 -0.135076 6 6 0 1.938100 -1.409683 -0.157437 7 1 0 1.944073 2.497832 -0.156616 8 1 0 4.090109 1.242139 -0.114913 9 1 0 4.089973 -1.242594 -0.114826 10 1 0 1.943801 -2.498055 -0.156440 11 6 0 -0.615111 1.344488 -0.152805 12 1 0 -0.684891 2.140712 0.616238 13 1 0 -0.834413 1.868894 -1.105707 14 6 0 -0.615258 -1.344431 -0.152710 15 1 0 -0.834617 -1.868881 -1.105575 16 1 0 -0.685125 -2.140593 0.616389 17 16 0 -1.740708 0.000101 0.156832 18 8 0 -2.784445 0.000122 -0.844694 19 8 0 -2.113126 0.000170 1.553866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420072 0.000000 3 C 2.437781 1.392620 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 1.392620 2.437781 2.819143 2.429384 1.402740 7 H 3.428573 2.158839 1.088388 2.165113 3.414626 8 H 3.882985 3.398392 2.158771 1.089448 2.157415 9 H 3.398392 3.882985 3.415423 2.157415 1.089448 10 H 2.158839 3.428573 3.907520 3.414626 2.165113 11 C 2.458024 1.491115 2.554196 3.817101 4.280509 12 H 3.280582 2.163898 2.830961 4.162750 4.827340 13 H 3.159502 2.162070 2.966106 4.261866 4.835257 14 C 1.491115 2.458024 3.755578 4.280509 3.817101 15 H 2.162070 3.159503 4.397170 4.835257 4.261866 16 H 2.163898 3.280582 4.481512 4.827340 4.162749 17 S 2.595598 2.595598 3.952199 4.945585 4.945585 18 O 3.651895 3.651895 4.976174 6.014053 6.014053 19 O 3.404487 3.404487 4.618298 5.568233 5.568233 6 7 8 9 10 6 C 0.000000 7 H 3.907520 0.000000 8 H 3.415423 2.486759 0.000000 9 H 2.158771 4.312473 2.484733 0.000000 10 H 1.088388 4.995888 4.312473 2.486759 0.000000 11 C 3.755578 2.807070 4.706486 5.369567 4.616620 12 H 4.481513 2.763384 4.913516 5.897503 5.387505 13 H 4.397170 3.002719 5.062154 5.908703 5.262112 14 C 2.554196 4.616620 5.369567 4.706486 2.807070 15 H 2.966106 5.262112 5.908704 5.062154 3.002719 16 H 2.830961 5.387505 5.897503 4.913516 2.763384 17 S 3.952199 4.462569 5.967824 5.967824 4.462569 18 O 4.976173 5.391743 7.023865 7.023865 5.391743 19 O 4.618298 5.062108 6.542739 6.542739 5.062108 11 12 13 14 15 11 C 0.000000 12 H 1.109175 0.000000 13 H 1.109557 1.749668 0.000000 14 C 2.688919 3.569643 3.358823 0.000000 15 H 3.358823 4.366222 3.737774 1.109557 0.000000 16 H 3.569643 4.281305 4.366222 1.109175 1.749668 17 S 1.780511 2.430642 2.430589 1.780511 2.430589 18 O 2.644246 3.335352 2.713496 2.644246 2.713496 19 O 2.638932 2.738781 3.492931 2.638932 3.492931 16 17 18 19 16 H 0.000000 17 S 2.430642 0.000000 18 O 3.335352 1.446528 0.000000 19 O 2.738781 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): 2.5219564 0.6808843 0.6048958 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2435539728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.100777194178 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 0.000051347 -0.000009675 0.000249061 2 6 0.000051349 0.000009690 0.000249051 3 6 0.000048846 -0.000021464 -0.000064546 4 6 0.000039144 0.000009178 -0.000401413 5 6 0.000039142 -0.000009211 -0.000401423 6 6 0.000048850 0.000021454 -0.000064549 7 1 0.000003853 -0.000001903 -0.000005725 8 1 -0.000006759 -0.000003372 -0.000056672 9 1 -0.000006757 0.000003367 -0.000056678 10 1 0.000003854 0.000001902 -0.000005730 11 6 0.000047328 0.000030955 0.000497039 12 1 0.000009595 -0.000039581 0.000049590 13 1 0.000010009 0.000019722 0.000079242 14 6 0.000047324 -0.000030923 0.000497039 15 1 0.000010005 -0.000019725 0.000079244 16 1 0.000009601 0.000039586 0.000049593 17 16 -0.000143153 0.000000009 0.000072611 18 8 0.000571540 -0.000000049 -0.000515097 19 8 -0.000835119 0.000000038 -0.000250636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000835119 RMS 0.000204165 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 = 0.021301398 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 = 18.07389 # 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 0.734988 -0.710032 -0.166151 2 6 0 0.735066 0.709940 -0.166201 3 6 0 1.939349 1.409392 -0.159140 4 6 0 3.147954 0.697606 -0.145022 5 6 0 3.147878 -0.697960 -0.144973 6 6 0 1.939195 -1.409615 -0.159042 7 1 0 1.945127 2.497769 -0.158317 8 1 0 4.091447 1.242153 -0.131464 9 1 0 4.091311 -1.242610 -0.131377 10 1 0 1.944854 -2.497992 -0.158142 11 6 0 -0.613714 1.345055 -0.140518 12 1 0 -0.682307 2.134487 0.635716 13 1 0 -0.832685 1.878319 -1.088638 14 6 0 -0.613861 -1.344998 -0.140423 15 1 0 -0.832890 -1.878305 -1.088505 16 1 0 -0.682540 -2.134367 0.635867 17 16 0 -1.741613 0.000101 0.157404 18 8 0 -2.774717 0.000121 -0.855129 19 8 0 -2.128863 0.000171 1.550449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419972 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 H 3.428481 2.158851 1.088392 2.165076 3.414597 8 H 3.883046 3.398492 2.158763 1.089447 2.157440 9 H 3.398492 3.883046 3.415380 2.157440 1.089447 10 H 2.158851 3.428481 3.907388 3.414597 2.165076 11 C 2.458259 1.491053 2.553941 3.816983 4.280597 12 H 3.277652 2.163643 2.833839 4.164742 4.827272 13 H 3.163565 2.161907 2.961086 4.257932 4.834522 14 C 1.491053 2.458259 3.755782 4.280597 3.816983 15 H 2.161907 3.163565 4.399770 4.834522 4.257932 16 H 2.163642 3.277652 4.479349 4.827271 4.164742 17 S 2.596638 2.596638 3.954211 4.948317 4.948317 18 O 3.646511 3.646511 4.969192 6.005729 6.005728 19 O 3.413612 3.413612 4.632380 5.586218 5.586219 6 7 8 9 10 6 C 0.000000 7 H 3.907388 0.000000 8 H 3.415380 2.486761 0.000000 9 H 2.158763 4.312454 2.484763 0.000000 10 H 1.088392 4.995761 4.312454 2.486761 0.000000 11 C 3.755782 2.806551 4.706295 5.369670 4.616881 12 H 4.479349 2.768731 4.916661 5.897512 5.384426 13 H 4.399770 2.994237 5.056477 5.907815 5.266179 14 C 2.553941 4.616881 5.369670 4.706295 2.806551 15 H 2.961086 5.266180 5.907816 5.056477 2.994236 16 H 2.833839 5.384426 5.897511 4.916661 2.768731 17 S 3.954211 4.464311 5.970823 5.970823 4.464311 18 O 4.969191 5.385231 7.015023 7.015023 5.385231 19 O 4.632381 5.074964 6.562287 6.562287 5.074965 11 12 13 14 15 11 C 0.000000 12 H 1.109254 0.000000 13 H 1.109617 1.749752 0.000000 14 C 2.690054 3.565654 3.367012 0.000000 15 H 3.367012 4.370138 3.756624 1.109617 0.000000 16 H 3.565654 4.268853 4.370138 1.109254 1.749752 17 S 1.780398 2.430332 2.430324 1.780398 2.430324 18 O 2.643757 3.340107 2.711760 2.643757 2.711760 19 O 2.638893 2.735793 3.488881 2.638893 3.488881 16 17 18 19 16 H 0.000000 17 S 2.430332 0.000000 18 O 3.340107 1.446557 0.000000 19 O 2.735793 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): 2.5226168 0.6802939 0.6043229 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2094009119 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.100880359352 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.34D-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 0.000047863 -0.000009999 0.000231945 2 6 0.000047863 0.000010007 0.000231954 3 6 0.000042838 -0.000021089 -0.000060616 4 6 0.000030587 0.000009063 -0.000374415 5 6 0.000030587 -0.000009092 -0.000374389 6 6 0.000042839 0.000021079 -0.000060604 7 1 0.000003371 -0.000001873 -0.000005372 8 1 -0.000007603 -0.000003351 -0.000052777 9 1 -0.000007604 0.000003349 -0.000052770 10 1 0.000003371 0.000001873 -0.000005366 11 6 0.000043177 0.000028295 0.000465828 12 1 0.000008986 -0.000038758 0.000044906 13 1 0.000009564 0.000017159 0.000076091 14 6 0.000043174 -0.000028268 0.000465828 15 1 0.000009565 -0.000017144 0.000076090 16 1 0.000008988 0.000038756 0.000044895 17 16 -0.000130617 0.000000013 0.000067875 18 8 0.000546706 -0.000000044 -0.000471642 19 8 -0.000773654 0.000000027 -0.000247462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000773654 RMS 0.000190757 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 = 0.022951101 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 = 18.31820 # 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 0.735902 -0.709985 -0.160020 2 6 0 0.735980 0.709893 -0.160070 3 6 0 1.940369 1.409327 -0.160752 4 6 0 3.149042 0.697619 -0.154904 5 6 0 3.148966 -0.697974 -0.154855 6 6 0 1.940215 -1.409551 -0.160653 7 1 0 1.946106 2.497709 -0.160024 8 1 0 4.092605 1.242167 -0.147981 9 1 0 4.092470 -1.242624 -0.147893 10 1 0 1.945833 -2.497932 -0.159848 11 6 0 -0.612327 1.345593 -0.128194 12 1 0 -0.679731 2.128121 0.655209 13 1 0 -0.830988 1.887710 -1.071416 14 6 0 -0.612474 -1.345535 -0.128099 15 1 0 -0.831195 -1.887695 -1.071283 16 1 0 -0.679963 -2.128001 0.655359 17 16 0 -1.742460 0.000101 0.157973 18 8 0 -2.764803 0.000120 -0.865461 19 8 0 -2.144508 0.000172 1.546869 --------------------------------------------------------------------- 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 H 3.428395 2.158863 1.088397 2.165041 3.414570 8 H 3.883104 3.398587 2.158756 1.089446 2.157463 9 H 3.398587 3.883104 3.415340 2.157463 1.089446 10 H 2.158863 3.428395 3.907264 3.414570 2.165041 11 C 2.458482 1.490994 2.553699 3.816868 4.280678 12 H 3.274670 2.163397 2.836791 4.166788 4.827208 13 H 3.167619 2.161757 2.956109 4.254051 4.833827 14 C 1.490994 2.458482 3.755974 4.280678 3.816868 15 H 2.161757 3.167619 4.402384 4.833827 4.254051 16 H 2.163397 3.274670 4.477150 4.827208 4.166788 17 S 2.597618 2.597618 3.956101 4.950880 4.950880 18 O 3.640993 3.640993 4.961967 5.997079 5.997079 19 O 3.422653 3.422653 4.646279 5.603940 5.603940 6 7 8 9 10 6 C 0.000000 7 H 3.907264 0.000000 8 H 3.415340 2.486763 0.000000 9 H 2.158756 4.312437 2.484791 0.000000 10 H 1.088397 4.995641 4.312437 2.486763 0.000000 11 C 3.755974 2.806058 4.706111 5.369764 4.617128 12 H 4.477150 2.774206 4.919880 5.897524 5.381289 13 H 4.402384 2.985797 5.050865 5.906973 5.270252 14 C 2.553699 4.617128 5.369764 4.706111 2.806058 15 H 2.956109 5.270252 5.906973 5.050865 2.985798 16 H 2.836790 5.381289 5.897525 4.919880 2.774206 17 S 3.956101 4.465947 5.973636 5.973636 4.465947 18 O 4.961967 5.378498 7.005819 7.005819 5.378498 19 O 4.646279 5.087661 6.581539 6.581539 5.087661 11 12 13 14 15 11 C 0.000000 12 H 1.109330 0.000000 13 H 1.109672 1.749832 0.000000 14 C 2.691127 3.561514 3.375125 0.000000 15 H 3.375125 4.373842 3.775405 1.109672 0.000000 16 H 3.561514 4.256122 4.373842 1.109330 1.749832 17 S 1.780292 2.430043 2.430071 1.780292 2.430071 18 O 2.643295 3.344899 2.710175 2.643295 2.710175 19 O 2.638858 2.732910 3.484760 2.638858 3.484760 16 17 18 19 16 H 0.000000 17 S 2.430043 0.000000 18 O 3.344899 1.446583 0.000000 19 O 2.732910 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): 2.5232303 0.6797404 0.6037857 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1773562087 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.100976569915 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.52D-05 Max=3.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.83D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 29 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044479 -0.000010230 0.000215249 2 6 0.000044481 0.000010244 0.000215239 3 6 0.000037342 -0.000020734 -0.000056668 4 6 0.000022741 0.000009022 -0.000347882 5 6 0.000022739 -0.000009050 -0.000347907 6 6 0.000037347 0.000020728 -0.000056670 7 1 0.000002925 -0.000001845 -0.000005011 8 1 -0.000008366 -0.000003336 -0.000048948 9 1 -0.000008364 0.000003332 -0.000048956 10 1 0.000002926 0.000001844 -0.000005016 11 6 0.000039137 0.000025794 0.000434884 12 1 0.000008379 -0.000037868 0.000040259 13 1 0.000009143 0.000014611 0.000072905 14 6 0.000039134 -0.000025764 0.000434885 15 1 0.000009140 -0.000014617 0.000072906 16 1 0.000008384 0.000037873 0.000040265 17 16 -0.000118957 0.000000004 0.000063254 18 8 0.000520995 -0.000000043 -0.000429475 19 8 -0.000713604 0.000000036 -0.000243310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000713604 RMS 0.000177595 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 = 0.024804225 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 = 18.56251 # 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 0.736795 -0.709940 -0.153904 2 6 0 0.736873 0.709849 -0.153954 3 6 0 1.941313 1.409267 -0.162370 4 6 0 3.149997 0.697631 -0.164772 5 6 0 3.149921 -0.697987 -0.164723 6 6 0 1.941159 -1.409490 -0.162271 7 1 0 1.947010 2.497652 -0.161735 8 1 0 4.093585 1.242179 -0.164463 9 1 0 4.093449 -1.242638 -0.164377 10 1 0 1.946738 -2.497876 -0.161560 11 6 0 -0.610951 1.346099 -0.115836 12 1 0 -0.677163 2.121617 0.674710 13 1 0 -0.829322 1.897062 -1.054047 14 6 0 -0.611098 -1.346040 -0.115740 15 1 0 -0.829529 -1.897046 -1.053913 16 1 0 -0.677395 -2.121495 0.674860 17 16 0 -1.743248 0.000101 0.158539 18 8 0 -2.754703 0.000119 -0.875687 19 8 0 -2.160059 0.000173 1.543125 --------------------------------------------------------------------- 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 H 3.428313 2.158873 1.088401 2.165009 3.414544 8 H 3.883158 3.398676 2.158749 1.089445 2.157486 9 H 3.398676 3.883158 3.415302 2.157486 1.089445 10 H 2.158873 3.428313 3.907147 3.414544 2.165009 11 C 2.458692 1.490938 2.553470 3.816758 4.280752 12 H 3.271635 2.163162 2.839818 4.168887 4.827151 13 H 3.171662 2.161621 2.951178 4.250226 4.833172 14 C 1.490938 2.458692 3.756154 4.280752 3.816758 15 H 2.161622 3.171662 4.405011 4.833172 4.250226 16 H 2.163162 3.271635 4.474915 4.827151 4.168887 17 S 2.598537 2.598537 3.957869 4.953275 4.953275 18 O 3.635342 3.635343 4.954501 5.988106 5.988105 19 O 3.431608 3.431608 4.659991 5.621393 5.621394 6 7 8 9 10 6 C 0.000000 7 H 3.907147 0.000000 8 H 3.415302 2.486765 0.000000 9 H 2.158749 4.312421 2.484817 0.000000 10 H 1.088401 4.995529 4.312421 2.486765 0.000000 11 C 3.756154 2.805593 4.705935 5.369850 4.617359 12 H 4.474915 2.779807 4.923176 5.897543 5.378096 13 H 4.405010 2.977406 5.045318 5.906175 5.274327 14 C 2.553470 4.617359 5.369850 4.705935 2.805593 15 H 2.951177 5.274327 5.906175 5.045318 2.977406 16 H 2.839818 5.378096 5.897543 4.923176 2.779808 17 S 3.957869 4.467477 5.976262 5.976262 4.467477 18 O 4.954501 5.371546 6.996256 6.996256 5.371546 19 O 4.659991 5.100194 6.600493 6.600493 5.100194 11 12 13 14 15 11 C 0.000000 12 H 1.109403 0.000000 13 H 1.109724 1.749908 0.000000 14 C 2.692139 3.557221 3.383157 0.000000 15 H 3.383157 4.377329 3.794108 1.109724 0.000000 16 H 3.557221 4.243112 4.377328 1.109403 1.749908 17 S 1.780193 2.429774 2.429833 1.780193 2.429833 18 O 2.642859 3.349724 2.708744 2.642859 2.708744 19 O 2.638826 2.730138 3.480568 2.638826 3.480568 16 17 18 19 16 H 0.000000 17 S 2.429774 0.000000 18 O 3.349724 1.446604 0.000000 19 O 2.730138 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): 2.5237979 0.6792235 0.6032840 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1474162872 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.101065938062 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-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 -0.000010490 0.000198910 2 6 0.000041263 0.000010497 0.000198922 3 6 0.000032231 -0.000020404 -0.000052729 4 6 0.000015648 0.000008950 -0.000321883 5 6 0.000015647 -0.000008974 -0.000321858 6 6 0.000032231 0.000020397 -0.000052725 7 1 0.000002513 -0.000001818 -0.000004663 8 1 -0.000009048 -0.000003317 -0.000045212 9 1 -0.000009049 0.000003316 -0.000045204 10 1 0.000002512 0.000001818 -0.000004657 11 6 0.000035188 0.000023420 0.000404192 12 1 0.000007782 -0.000036927 0.000035681 13 1 0.000008739 0.000012123 0.000069689 14 6 0.000035186 -0.000023398 0.000404193 15 1 0.000008739 -0.000012109 0.000069690 16 1 0.000007785 0.000036926 0.000035670 17 16 -0.000108217 0.000000016 0.000058736 18 8 0.000494497 -0.000000041 -0.000388488 19 8 -0.000654913 0.000000018 -0.000238264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000654913 RMS 0.000164668 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 = 0.026916014 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 = 18.80682 # 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 0.737667 -0.709898 -0.147803 2 6 0 0.737745 0.709807 -0.147853 3 6 0 1.942182 1.409210 -0.163994 4 6 0 3.150821 0.697643 -0.174626 5 6 0 3.150744 -0.697999 -0.174576 6 6 0 1.942028 -1.409434 -0.163895 7 1 0 1.947841 2.497600 -0.163451 8 1 0 4.094386 1.242191 -0.180915 9 1 0 4.094250 -1.242650 -0.180826 10 1 0 1.947568 -2.497824 -0.163275 11 6 0 -0.609586 1.346573 -0.103445 12 1 0 -0.674605 2.114975 0.694213 13 1 0 -0.827684 1.906370 -1.036532 14 6 0 -0.609733 -1.346514 -0.103350 15 1 0 -0.827892 -1.906353 -1.036398 16 1 0 -0.674836 -2.114852 0.694362 17 16 0 -1.743977 0.000101 0.159101 18 8 0 -2.744420 0.000119 -0.885805 19 8 0 -2.175513 0.000173 1.539219 --------------------------------------------------------------------- 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 H 3.428237 2.158883 1.088404 2.164978 3.414521 8 H 3.883209 3.398759 2.158742 1.089444 2.157507 9 H 3.398759 3.883209 3.415267 2.157507 1.089444 10 H 2.158883 3.428237 3.907038 3.414521 2.164978 11 C 2.458889 1.490886 2.553254 3.816652 4.280820 12 H 3.268549 2.162938 2.842920 4.171042 4.827102 13 H 3.175693 2.161499 2.946293 4.246458 4.832556 14 C 1.490886 2.458889 3.756323 4.280820 3.816652 15 H 2.161499 3.175693 4.407647 4.832556 4.246458 16 H 2.162938 3.268549 4.472647 4.827102 4.171042 17 S 2.599394 2.599394 3.959514 4.955500 4.955500 18 O 3.629559 3.629559 4.946795 5.978810 5.978810 19 O 3.440475 3.440475 4.673514 5.638578 5.638578 6 7 8 9 10 6 C 0.000000 7 H 3.907038 0.000000 8 H 3.415267 2.486768 0.000000 9 H 2.158742 4.312406 2.484841 0.000000 10 H 1.088404 4.995424 4.312406 2.486768 0.000000 11 C 3.756323 2.805155 4.705768 5.369929 4.617576 12 H 4.472647 2.785536 4.926548 5.897569 5.374848 13 H 4.407647 2.969067 5.039840 5.905421 5.278402 14 C 2.553254 4.617576 5.369929 4.705768 2.805155 15 H 2.946294 5.278402 5.905421 5.039840 2.969067 16 H 2.842920 5.374848 5.897569 4.926548 2.785536 17 S 3.959514 4.468899 5.978702 5.978702 4.468899 18 O 4.946795 5.364375 6.986335 6.986335 5.364375 19 O 4.673514 5.112561 6.619147 6.619147 5.112560 11 12 13 14 15 11 C 0.000000 12 H 1.109471 0.000000 13 H 1.109771 1.749980 0.000000 14 C 2.693087 3.552776 3.391104 0.000000 15 H 3.391104 4.380592 3.812723 1.109771 0.000000 16 H 3.552776 4.229827 4.380592 1.109471 1.749980 17 S 1.780101 2.429525 2.429608 1.780101 2.429608 18 O 2.642450 3.354580 2.707469 2.642450 2.707469 19 O 2.638800 2.727480 3.476309 2.638800 3.476309 16 17 18 19 16 H 0.000000 17 S 2.429525 0.000000 18 O 3.354580 1.446621 0.000000 19 O 2.727480 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): 2.5243208 0.6787432 0.6028178 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1195810062 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.101148569456 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 0.000038176 -0.000010705 0.000182941 2 6 0.000038179 0.000010717 0.000182926 3 6 0.000027545 -0.000020095 -0.000048796 4 6 0.000009259 0.000008900 -0.000296293 5 6 0.000009258 -0.000008921 -0.000296308 6 6 0.000027551 0.000020090 -0.000048800 7 1 0.000002134 -0.000001794 -0.000004301 8 1 -0.000009654 -0.000003304 -0.000041531 9 1 -0.000009652 0.000003301 -0.000041538 10 1 0.000002135 0.000001793 -0.000004307 11 6 0.000031356 0.000021211 0.000373757 12 1 0.000007185 -0.000035920 0.000031139 13 1 0.000008357 0.000009650 0.000066437 14 6 0.000031353 -0.000021185 0.000373758 15 1 0.000008354 -0.000009655 0.000066437 16 1 0.000007190 0.000035923 0.000031144 17 16 -0.000098383 -0.000000001 0.000054251 18 8 0.000467215 -0.000000035 -0.000348669 19 8 -0.000597561 0.000000031 -0.000232247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597561 RMS 0.000151965 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 = 0.029333729 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 = 19.05113 # 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 0.738517 -0.709860 -0.141716 2 6 0 0.738595 0.709769 -0.141766 3 6 0 1.942974 1.409158 -0.165622 4 6 0 3.151512 0.697653 -0.184465 5 6 0 3.151435 -0.698010 -0.184416 6 6 0 1.942820 -1.409382 -0.165523 7 1 0 1.948597 2.497551 -0.165170 8 1 0 4.095009 1.242201 -0.197333 9 1 0 4.094874 -1.242662 -0.197246 10 1 0 1.948324 -2.497775 -0.164994 11 6 0 -0.608232 1.347015 -0.091024 12 1 0 -0.672059 2.108196 0.713712 13 1 0 -0.826074 1.915629 -1.018877 14 6 0 -0.608379 -1.346955 -0.090929 15 1 0 -0.826283 -1.915611 -1.018741 16 1 0 -0.672289 -2.108072 0.713861 17 16 0 -1.744648 0.000101 0.159660 18 8 0 -2.733954 0.000118 -0.895814 19 8 0 -2.190868 0.000174 1.535150 --------------------------------------------------------------------- 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 2.818539 2.429175 1.402554 7 H 3.428166 2.158893 1.088408 2.164950 3.414499 8 H 3.883256 3.398837 2.158735 1.089443 2.157526 9 H 3.398837 3.883256 3.415234 2.157526 1.089443 10 H 2.158893 3.428166 3.906937 3.414499 2.164950 11 C 2.459072 1.490838 2.553053 3.816553 4.280882 12 H 3.265412 2.162726 2.846099 4.173253 4.827063 13 H 3.179708 2.161390 2.941459 4.242746 4.831978 14 C 1.490838 2.459072 3.756479 4.280882 3.816553 15 H 2.161390 3.179708 4.410293 4.831978 4.242746 16 H 2.162726 3.265412 4.470346 4.827062 4.173253 17 S 2.600188 2.600188 3.961036 4.957558 4.957558 18 O 3.623643 3.623643 4.938849 5.969194 5.969194 19 O 3.449249 3.449249 4.686844 5.655490 5.655491 6 7 8 9 10 6 C 0.000000 7 H 3.906937 0.000000 8 H 3.415234 2.486770 0.000000 9 H 2.158735 4.312392 2.484863 0.000000 10 H 1.088408 4.995326 4.312392 2.486770 0.000000 11 C 3.756479 2.804747 4.705610 5.370001 4.617776 12 H 4.470346 2.791391 4.929999 5.897604 5.371545 13 H 4.410292 2.960785 5.034431 5.904710 5.282474 14 C 2.553053 4.617776 5.370001 4.705610 2.804747 15 H 2.941459 5.282474 5.904710 5.034431 2.960784 16 H 2.846099 5.371545 5.897604 4.929999 2.791392 17 S 3.961036 4.470215 5.980957 5.980957 4.470215 18 O 4.938849 5.356986 6.976058 6.976058 5.356986 19 O 4.686845 5.124758 6.637498 6.637498 5.124759 11 12 13 14 15 11 C 0.000000 12 H 1.109536 0.000000 13 H 1.109814 1.750047 0.000000 14 C 2.693969 3.548178 3.398960 0.000000 15 H 3.398960 4.383628 3.831239 1.109814 0.000000 16 H 3.548178 4.216268 4.383628 1.109536 1.750047 17 S 1.780017 2.429297 2.429398 1.780017 2.429398 18 O 2.642066 3.359461 2.706351 2.642066 2.706351 19 O 2.638780 2.724940 3.471985 2.638780 3.471985 16 17 18 19 16 H 0.000000 17 S 2.429297 0.000000 18 O 3.359461 1.446634 0.000000 19 O 2.724940 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): 2.5248000 0.6782995 0.6023871 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0938485436 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.101224563017 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 0.000035266 -0.000010966 0.000167263 2 6 0.000035266 0.000010972 0.000167273 3 6 0.000023208 -0.000019811 -0.000044859 4 6 0.000003593 0.000008796 -0.000271173 5 6 0.000003593 -0.000008816 -0.000271151 6 6 0.000023208 0.000019805 -0.000044858 7 1 0.000001791 -0.000001771 -0.000003954 8 1 -0.000010183 -0.000003287 -0.000037936 9 1 -0.000010184 0.000003287 -0.000037929 10 1 0.000001790 0.000001771 -0.000003948 11 6 0.000027611 0.000019139 0.000343552 12 1 0.000006600 -0.000034858 0.000026667 13 1 0.000007988 0.000007239 0.000063151 14 6 0.000027609 -0.000019119 0.000343552 15 1 0.000007989 -0.000007227 0.000063152 16 1 0.000006602 0.000034857 0.000026657 17 16 -0.000089378 0.000000016 0.000049845 18 8 0.000439132 -0.000000037 -0.000309996 19 8 -0.000541500 0.000000012 -0.000225311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541500 RMS 0.000139474 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 = 0.032133922 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 = 19.29544 # 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 0.739345 -0.709823 -0.135640 2 6 0 0.739423 0.709733 -0.135690 3 6 0 1.943690 1.409109 -0.167255 4 6 0 3.152071 0.697663 -0.194290 5 6 0 3.151994 -0.698021 -0.194241 6 6 0 1.943536 -1.409333 -0.167155 7 1 0 1.949278 2.497506 -0.166891 8 1 0 4.095455 1.242211 -0.213723 9 1 0 4.095320 -1.242673 -0.213634 10 1 0 1.949005 -2.497730 -0.166715 11 6 0 -0.606890 1.347423 -0.078575 12 1 0 -0.669526 2.101281 0.733201 13 1 0 -0.824491 1.924834 -1.001082 14 6 0 -0.607037 -1.347362 -0.078480 15 1 0 -0.824701 -1.924814 -1.000947 16 1 0 -0.669755 -2.101157 0.733348 17 16 0 -1.745260 0.000101 0.160215 18 8 0 -2.723309 0.000117 -0.905711 19 8 0 -2.206121 0.000174 1.530918 --------------------------------------------------------------------- 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 H 3.428101 2.158901 1.088411 2.164923 3.414479 8 H 3.883299 3.398908 2.158729 1.089442 2.157544 9 H 3.398908 3.883299 3.415203 2.157544 1.089442 10 H 2.158901 3.428101 3.906843 3.414479 2.164923 11 C 2.459241 1.490794 2.552866 3.816459 4.280938 12 H 3.262225 2.162524 2.849354 4.175522 4.827034 13 H 3.183707 2.161295 2.936676 4.239092 4.831438 14 C 1.490794 2.459241 3.756624 4.280938 3.816459 15 H 2.161295 3.183707 4.412944 4.831438 4.239092 16 H 2.162524 3.262225 4.468014 4.827034 4.175522 17 S 2.600920 2.600920 3.962435 4.959447 4.959447 18 O 3.617595 3.617595 4.930665 5.959260 5.959260 19 O 3.457930 3.457930 4.699980 5.672129 5.672129 6 7 8 9 10 6 C 0.000000 7 H 3.906843 0.000000 8 H 3.415203 2.486772 0.000000 9 H 2.158729 4.312379 2.484884 0.000000 10 H 1.088411 4.995236 4.312379 2.486772 0.000000 11 C 3.756624 2.804369 4.705463 5.370066 4.617962 12 H 4.468014 2.797372 4.933529 5.897650 5.368190 13 H 4.412944 2.952562 5.029093 5.904042 5.286542 14 C 2.552866 4.617962 5.370066 4.705463 2.804369 15 H 2.936676 5.286541 5.904041 5.029093 2.952562 16 H 2.849353 5.368190 5.897650 4.933529 2.797372 17 S 3.962435 4.471425 5.983027 5.983027 4.471425 18 O 4.930665 5.349381 6.965428 6.965428 5.349381 19 O 4.699980 5.136785 6.655545 6.655545 5.136785 11 12 13 14 15 11 C 0.000000 12 H 1.109597 0.000000 13 H 1.109853 1.750110 0.000000 14 C 2.694785 3.543426 3.406720 0.000000 15 H 3.406720 4.386432 3.849647 1.109853 0.000000 16 H 3.543427 4.202438 4.386433 1.109597 1.750110 17 S 1.779939 2.429089 2.429202 1.779939 2.429202 18 O 2.641707 3.364365 2.705391 2.641707 2.705391 19 O 2.638766 2.722522 3.467598 2.638766 3.467599 16 17 18 19 16 H 0.000000 17 S 2.429089 0.000000 18 O 3.364365 1.446644 0.000000 19 O 2.722522 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): 2.5252366 0.6778923 0.6019917 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0702159197 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.101294010742 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 0.000032489 -0.000011196 0.000151922 2 6 0.000032490 0.000011205 0.000151912 3 6 0.000019272 -0.000019548 -0.000040952 4 6 -0.000001403 0.000008709 -0.000246418 5 6 -0.000001404 -0.000008725 -0.000246439 6 6 0.000019277 0.000019543 -0.000040952 7 1 0.000001478 -0.000001751 -0.000003592 8 1 -0.000010643 -0.000003275 -0.000034381 9 1 -0.000010641 0.000003273 -0.000034387 10 1 0.000001479 0.000001750 -0.000003598 11 6 0.000023958 0.000017214 0.000313563 12 1 0.000006017 -0.000033733 0.000022234 13 1 0.000007638 0.000004852 0.000059832 14 6 0.000023955 -0.000017192 0.000313564 15 1 0.000007636 -0.000004857 0.000059832 16 1 0.000006022 0.000033735 0.000022239 17 16 -0.000081246 -0.000000004 0.000045580 18 8 0.000410285 -0.000000029 -0.000272418 19 8 -0.000486658 0.000000028 -0.000217540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000486658 RMS 0.000127187 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 = 0.035422180 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 = 19.53975 # 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 0.740151 -0.709791 -0.129575 2 6 0 0.740228 0.709701 -0.129625 3 6 0 1.944329 1.409065 -0.168889 4 6 0 3.152498 0.697672 -0.204101 5 6 0 3.152422 -0.698031 -0.204052 6 6 0 1.944175 -1.409289 -0.168790 7 1 0 1.949885 2.497465 -0.168614 8 1 0 4.095724 1.242219 -0.230082 9 1 0 4.095589 -1.242683 -0.229995 10 1 0 1.949612 -2.497689 -0.168438 11 6 0 -0.605559 1.347797 -0.066101 12 1 0 -0.667008 2.094234 0.752671 13 1 0 -0.822934 1.933978 -0.983155 14 6 0 -0.605706 -1.347735 -0.066006 15 1 0 -0.823145 -1.933958 -0.983018 16 1 0 -0.667236 -2.094107 0.752820 17 16 0 -1.745813 0.000101 0.160766 18 8 0 -2.712485 0.000116 -0.915496 19 8 0 -2.221269 0.000175 1.526524 --------------------------------------------------------------------- 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 2.818354 2.429111 1.402495 7 H 3.428041 2.158909 1.088414 2.164899 3.414461 8 H 3.883339 3.398974 2.158723 1.089441 2.157561 9 H 3.398974 3.883339 3.415175 2.157561 1.089441 10 H 2.158909 3.428041 3.906758 3.414461 2.164899 11 C 2.459396 1.490754 2.552694 3.816372 4.280988 12 H 3.258988 2.162335 2.852684 4.177849 4.827018 13 H 3.187687 2.161214 2.931946 4.235497 4.830935 14 C 1.490754 2.459396 3.756756 4.280988 3.816372 15 H 2.161214 3.187687 4.415600 4.830935 4.235497 16 H 2.162335 3.258988 4.465651 4.827018 4.177848 17 S 2.601588 2.601588 3.963710 4.961167 4.961167 18 O 3.611417 3.611417 4.922243 5.949007 5.949007 19 O 3.466514 3.466514 4.712918 5.688491 5.688491 6 7 8 9 10 6 C 0.000000 7 H 3.906758 0.000000 8 H 3.415175 2.486774 0.000000 9 H 2.158723 4.312368 2.484902 0.000000 10 H 1.088414 4.995154 4.312368 2.486774 0.000000 11 C 3.756756 2.804022 4.705327 5.370124 4.618131 12 H 4.465651 2.803478 4.937140 5.897709 5.364783 13 H 4.415600 2.944405 5.023828 5.903414 5.290601 14 C 2.552694 4.618131 5.370124 4.705327 2.804022 15 H 2.931946 5.290601 5.903414 5.023828 2.944404 16 H 2.852684 5.364783 5.897708 4.937140 2.803478 17 S 3.963710 4.472527 5.984912 5.984912 4.472527 18 O 4.922243 5.341561 6.954447 6.954446 5.341561 19 O 4.712918 5.148637 6.673285 6.673285 5.148637 11 12 13 14 15 11 C 0.000000 12 H 1.109654 0.000000 13 H 1.109887 1.750168 0.000000 14 C 2.695532 3.538522 3.414381 0.000000 15 H 3.414381 4.389001 3.867937 1.109887 0.000000 16 H 3.538522 4.188341 4.389001 1.109654 1.750168 17 S 1.779868 2.428902 2.429021 1.779868 2.429021 18 O 2.641373 3.369286 2.704590 2.641373 2.704590 19 O 2.638760 2.720231 3.463152 2.638760 3.463152 16 17 18 19 16 H 0.000000 17 S 2.428902 0.000000 18 O 3.369286 1.446649 0.000000 19 O 2.720231 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): 2.5256314 0.6775214 0.6016316 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0486857160 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.101356997687 A.U. after 12 cycles NFock= 11 Conv=0.68D-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 0.000029847 -0.000011405 0.000136830 2 6 0.000029848 0.000011410 0.000136831 3 6 0.000015736 -0.000019308 -0.000037039 4 6 -0.000005744 0.000008631 -0.000222074 5 6 -0.000005745 -0.000008647 -0.000222054 6 6 0.000015736 0.000019303 -0.000037042 7 1 0.000001199 -0.000001731 -0.000003253 8 1 -0.000011029 -0.000003261 -0.000030901 9 1 -0.000011030 0.000003261 -0.000030897 10 1 0.000001198 0.000001731 -0.000003248 11 6 0.000020404 0.000015456 0.000283773 12 1 0.000005445 -0.000032554 0.000017871 13 1 0.000007298 0.000002526 0.000056474 14 6 0.000020404 -0.000015442 0.000283775 15 1 0.000007299 -0.000002514 0.000056474 16 1 0.000005448 0.000032553 0.000017862 17 16 -0.000073848 0.000000015 0.000041392 18 8 0.000380586 -0.000000032 -0.000235988 19 8 -0.000433052 0.000000006 -0.000208787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433052 RMS 0.000115092 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 = 0.039320373 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 = 19.78407 # 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 0.740934 -0.709761 -0.123520 2 6 0 0.741012 0.709671 -0.123570 3 6 0 1.944891 1.409025 -0.170526 4 6 0 3.152793 0.697681 -0.213899 5 6 0 3.152717 -0.698040 -0.213849 6 6 0 1.944737 -1.409249 -0.170427 7 1 0 1.950417 2.497427 -0.170338 8 1 0 4.095817 1.242227 -0.246414 9 1 0 4.095681 -1.242692 -0.246326 10 1 0 1.950144 -2.497652 -0.170161 11 6 0 -0.604241 1.348136 -0.053603 12 1 0 -0.664506 2.087054 0.772120 13 1 0 -0.821403 1.943060 -0.965097 14 6 0 -0.604388 -1.348074 -0.053508 15 1 0 -0.821615 -1.943038 -0.964960 16 1 0 -0.664734 -2.086927 0.772267 17 16 0 -1.746307 0.000101 0.161313 18 8 0 -2.701484 0.000115 -0.925166 19 8 0 -2.236309 0.000176 1.521967 --------------------------------------------------------------------- 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 H 3.427987 2.158916 1.088416 2.164878 3.414444 8 H 3.883374 3.399033 2.158718 1.089441 2.157576 9 H 3.399033 3.883374 3.415149 2.157576 1.089441 10 H 2.158916 3.427987 3.906681 3.414444 2.164878 11 C 2.459537 1.490717 2.552538 3.816293 4.281033 12 H 3.255703 2.162157 2.856091 4.180235 4.827015 13 H 3.191646 2.161147 2.927271 4.231962 4.830467 14 C 1.490717 2.459537 3.756875 4.281033 3.816293 15 H 2.161146 3.191646 4.418258 4.830467 4.231962 16 H 2.162157 3.255703 4.463259 4.827015 4.180235 17 S 2.602192 2.602192 3.964862 4.962720 4.962720 18 O 3.605108 3.605108 4.913585 5.938440 5.938440 19 O 3.474999 3.474999 4.725656 5.704574 5.704574 6 7 8 9 10 6 C 0.000000 7 H 3.906681 0.000000 8 H 3.415149 2.486776 0.000000 9 H 2.158718 4.312357 2.484919 0.000000 10 H 1.088416 4.995079 4.312357 2.486776 0.000000 11 C 3.756875 2.803707 4.705203 5.370177 4.618285 12 H 4.463259 2.809707 4.940831 5.897781 5.361326 13 H 4.418259 2.936315 5.018637 5.902827 5.294650 14 C 2.552538 4.618285 5.370177 4.705203 2.803707 15 H 2.927272 5.294650 5.902826 5.018637 2.936316 16 H 2.856091 5.361326 5.897781 4.940831 2.809707 17 S 3.964862 4.473522 5.986613 5.986613 4.473522 18 O 4.913585 5.333527 6.943115 6.943115 5.333528 19 O 4.725656 5.160314 6.690716 6.690716 5.160313 11 12 13 14 15 11 C 0.000000 12 H 1.109707 0.000000 13 H 1.109917 1.750221 0.000000 14 C 2.696210 3.533465 3.421937 0.000000 15 H 3.421937 4.391329 3.886098 1.109917 0.000000 16 H 3.533465 4.173980 4.391329 1.109707 1.750221 17 S 1.779804 2.428735 2.428855 1.779804 2.428855 18 O 2.641063 3.374222 2.703948 2.641063 2.703948 19 O 2.638762 2.718068 3.458648 2.638762 3.458648 16 17 18 19 16 H 0.000000 17 S 2.428735 0.000000 18 O 3.374222 1.446651 0.000000 19 O 2.718068 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): 2.5259852 0.6771869 0.6013068 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0292543745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.101413601647 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 0.000027339 -0.000011606 0.000121981 2 6 0.000027340 0.000011613 0.000121982 3 6 0.000012573 -0.000019092 -0.000033141 4 6 -0.000009441 0.000008558 -0.000198040 5 6 -0.000009441 -0.000008570 -0.000198056 6 6 0.000012577 0.000019088 -0.000033142 7 1 0.000000949 -0.000001715 -0.000002897 8 1 -0.000011348 -0.000003252 -0.000027466 9 1 -0.000011346 0.000003250 -0.000027469 10 1 0.000000950 0.000001714 -0.000002901 11 6 0.000016943 0.000013853 0.000254175 12 1 0.000004878 -0.000031312 0.000013548 13 1 0.000006975 0.000000229 0.000053079 14 6 0.000016941 -0.000013835 0.000254175 15 1 0.000006973 -0.000000234 0.000053080 16 1 0.000004883 0.000031314 0.000013553 17 16 -0.000067223 -0.000000005 0.000037283 18 8 0.000350091 -0.000000024 -0.000200623 19 8 -0.000380611 0.000000024 -0.000199122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380611 RMS 0.000103183 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 = 0.044042925 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 = 20.02838 # 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 0.741695 -0.709734 -0.117474 2 6 0 0.741772 0.709644 -0.117524 3 6 0 1.945377 1.408989 -0.172164 4 6 0 3.152958 0.697688 -0.223682 5 6 0 3.152881 -0.698048 -0.223633 6 6 0 1.945223 -1.409214 -0.172065 7 1 0 1.950874 2.497394 -0.172061 8 1 0 4.095733 1.242234 -0.262718 9 1 0 4.095598 -1.242700 -0.262631 10 1 0 1.950601 -2.497619 -0.171885 11 6 0 -0.602934 1.348440 -0.041084 12 1 0 -0.662022 2.079744 0.791539 13 1 0 -0.819896 1.952072 -0.946914 14 6 0 -0.603081 -1.348377 -0.040988 15 1 0 -0.820109 -1.952050 -0.946776 16 1 0 -0.662249 -2.079616 0.791686 17 16 0 -1.746743 0.000101 0.161856 18 8 0 -2.690308 0.000114 -0.934720 19 8 0 -2.251240 0.000177 1.517250 --------------------------------------------------------------------- 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 H 3.427938 2.158923 1.088419 2.164858 3.414430 8 H 3.883407 3.399086 2.158713 1.089440 2.157590 9 H 3.399086 3.883407 3.415126 2.157590 1.089440 10 H 2.158923 3.427938 3.906611 3.414430 2.164858 11 C 2.459663 1.490684 2.552398 3.816221 4.281073 12 H 3.252371 2.161992 2.859574 4.182681 4.827027 13 H 3.195582 2.161093 2.922654 4.228487 4.830034 14 C 1.490684 2.459663 3.756982 4.281073 3.816221 15 H 2.161093 3.195583 4.420918 4.830034 4.228487 16 H 2.161992 3.252370 4.460839 4.827027 4.182681 17 S 2.602732 2.602732 3.965890 4.964105 4.964105 18 O 3.598669 3.598669 4.904691 5.927558 5.927558 19 O 3.483382 3.483382 4.738192 5.720377 5.720377 6 7 8 9 10 6 C 0.000000 7 H 3.906611 0.000000 8 H 3.415126 2.486778 0.000000 9 H 2.158713 4.312348 2.484934 0.000000 10 H 1.088419 4.995013 4.312348 2.486778 0.000000 11 C 3.756982 2.803424 4.705090 5.370223 4.618422 12 H 4.460839 2.816058 4.944605 5.897869 5.357820 13 H 4.420918 2.928299 5.013522 5.902278 5.298686 14 C 2.552398 4.618422 5.370223 4.705090 2.803424 15 H 2.922654 5.298686 5.902278 5.013522 2.928299 16 H 2.859574 5.357820 5.897868 4.944605 2.816058 17 S 3.965890 4.474410 5.988129 5.988129 4.474410 18 O 4.904691 5.325282 6.931436 6.931436 5.325282 19 O 4.738192 5.171810 6.707836 6.707836 5.171811 11 12 13 14 15 11 C 0.000000 12 H 1.109755 0.000000 13 H 1.109942 1.750269 0.000000 14 C 2.696818 3.528256 3.429384 0.000000 15 H 3.429384 4.393415 3.904122 1.109942 0.000000 16 H 3.528256 4.159360 4.393414 1.109755 1.750269 17 S 1.779748 2.428587 2.428705 1.779748 2.428705 18 O 2.640777 3.379168 2.703467 2.640777 2.703467 19 O 2.638774 2.716039 3.454091 2.638774 3.454091 16 17 18 19 16 H 0.000000 17 S 2.428587 0.000000 18 O 3.379168 1.446649 0.000000 19 O 2.716039 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): 2.5262989 0.6768886 0.6010172 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0119207180 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.101463893185 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 0.000024966 -0.000011784 0.000107360 2 6 0.000024967 0.000011786 0.000107356 3 6 0.000009792 -0.000018896 -0.000029263 4 6 -0.000012510 0.000008485 -0.000174353 5 6 -0.000012511 -0.000008497 -0.000174337 6 6 0.000009792 0.000018894 -0.000029261 7 1 0.000000733 -0.000001699 -0.000002556 8 1 -0.000011598 -0.000003241 -0.000024084 9 1 -0.000011599 0.000003241 -0.000024081 10 1 0.000000732 0.000001699 -0.000002552 11 6 0.000013565 0.000012405 0.000224740 12 1 0.000004323 -0.000030013 0.000009294 13 1 0.000006660 -0.000002005 0.000049646 14 6 0.000013565 -0.000012392 0.000224744 15 1 0.000006662 0.000002015 0.000049647 16 1 0.000004325 0.000030012 0.000009286 17 16 -0.000061375 0.000000015 0.000033246 18 8 0.000318804 -0.000000027 -0.000166278 19 8 -0.000329291 0.000000002 -0.000188553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329291 RMS 0.000091459 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 = 0.049885564 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 = 20.27269 # 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 0.742433 -0.709710 -0.111435 2 6 0 0.742511 0.709621 -0.111485 3 6 0 1.945785 1.408957 -0.173802 4 6 0 3.152990 0.697695 -0.233452 5 6 0 3.152914 -0.698055 -0.233403 6 6 0 1.945631 -1.409182 -0.173702 7 1 0 1.951256 2.497364 -0.173784 8 1 0 4.095474 1.242240 -0.278998 9 1 0 4.095338 -1.242707 -0.278910 10 1 0 1.950983 -2.497590 -0.173607 11 6 0 -0.601640 1.348709 -0.028545 12 1 0 -0.659558 2.072307 0.810923 13 1 0 -0.818412 1.961012 -0.928608 14 6 0 -0.601787 -1.348645 -0.028450 15 1 0 -0.818626 -1.960987 -0.928470 16 1 0 -0.659785 -2.072178 0.811069 17 16 0 -1.747120 0.000101 0.162394 18 8 0 -2.678959 0.000113 -0.944157 19 8 0 -2.266058 0.000177 1.512370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419331 0.000000 3 C 2.437354 1.393135 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 1.393135 2.437354 2.818139 2.429036 1.402426 7 H 3.427895 2.158929 1.088421 2.164841 3.414417 8 H 3.883435 3.399133 2.158708 1.089440 2.157602 9 H 3.399133 3.883435 3.415106 2.157602 1.089440 10 H 2.158929 3.427895 3.906550 3.414417 2.164841 11 C 2.459775 1.490655 2.552274 3.816157 4.281108 12 H 3.248991 2.161839 2.863133 4.185189 4.827056 13 H 3.199494 2.161052 2.918096 4.225074 4.829636 14 C 1.490655 2.459775 3.757076 4.281108 3.816157 15 H 2.161052 3.199494 4.423576 4.829635 4.225074 16 H 2.161839 3.248991 4.458393 4.827056 4.185189 17 S 2.603208 2.603208 3.966794 4.965321 4.965321 18 O 3.592103 3.592103 4.895564 5.916364 5.916364 19 O 3.491662 3.491662 4.750522 5.735897 5.735897 6 7 8 9 10 6 C 0.000000 7 H 3.906550 0.000000 8 H 3.415106 2.486780 0.000000 9 H 2.158708 4.312339 2.484947 0.000000 10 H 1.088421 4.994954 4.312339 2.486780 0.000000 11 C 3.757076 2.803174 4.704991 5.370263 4.618543 12 H 4.458392 2.822530 4.948461 5.897974 5.354268 13 H 4.423576 2.920359 5.008483 5.901768 5.302707 14 C 2.552274 4.618543 5.370263 4.704991 2.803174 15 H 2.918096 5.302707 5.901767 5.008483 2.920359 16 H 2.863133 5.354268 5.897974 4.948461 2.822530 17 S 3.966794 4.475190 5.989461 5.989461 4.475190 18 O 4.895564 5.316826 6.919412 6.919412 5.316826 19 O 4.750522 5.183127 6.724642 6.724642 5.183126 11 12 13 14 15 11 C 0.000000 12 H 1.109800 0.000000 13 H 1.109963 1.750312 0.000000 14 C 2.697353 3.522896 3.436719 0.000000 15 H 3.436719 4.395254 3.921999 1.109963 0.000000 16 H 3.522896 4.144484 4.395254 1.109800 1.750312 17 S 1.779698 2.428460 2.428571 1.779698 2.428570 18 O 2.640513 3.384121 2.703147 2.640513 2.703146 19 O 2.638796 2.714146 3.449482 2.638796 3.449482 16 17 18 19 16 H 0.000000 17 S 2.428460 0.000000 18 O 3.384120 1.446644 0.000000 19 O 2.714146 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): 2.5265732 0.6766265 0.6007627 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9966862761 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.101507935511 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-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 0.000022731 -0.000011961 0.000092936 2 6 0.000022734 0.000011967 0.000092938 3 6 0.000007365 -0.000018725 -0.000025398 4 6 -0.000014951 0.000008411 -0.000150924 5 6 -0.000014953 -0.000008419 -0.000150935 6 6 0.000007369 0.000018722 -0.000025405 7 1 0.000000542 -0.000001686 -0.000002219 8 1 -0.000011788 -0.000003233 -0.000020735 9 1 -0.000011786 0.000003232 -0.000020737 10 1 0.000000544 0.000001686 -0.000002221 11 6 0.000010283 0.000011137 0.000195451 12 1 0.000003777 -0.000028654 0.000005083 13 1 0.000006353 -0.000004207 0.000046175 14 6 0.000010281 -0.000011123 0.000195451 15 1 0.000006352 0.000004203 0.000046175 16 1 0.000003781 0.000028656 0.000005087 17 16 -0.000056202 -0.000000009 0.000029203 18 8 0.000286671 -0.000000017 -0.000132971 19 8 -0.000279102 0.000000020 -0.000176954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286671 RMS 0.000079919 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 = 0.057305252 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.51700 # 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 0.743148 -0.709690 -0.105402 2 6 0 0.743226 0.709601 -0.105452 3 6 0 1.946116 1.408930 -0.175438 4 6 0 3.152892 0.697700 -0.243208 5 6 0 3.152816 -0.698062 -0.243159 6 6 0 1.945962 -1.409155 -0.175339 7 1 0 1.951564 2.497339 -0.175504 8 1 0 4.095038 1.242245 -0.295252 9 1 0 4.094903 -1.242713 -0.295165 10 1 0 1.951291 -2.497564 -0.175328 11 6 0 -0.600359 1.348941 -0.015990 12 1 0 -0.657116 2.064744 0.830266 13 1 0 -0.816951 1.969872 -0.910186 14 6 0 -0.600506 -1.348876 -0.015895 15 1 0 -0.817166 -1.969848 -0.910047 16 1 0 -0.657342 -2.064614 0.830412 17 16 0 -1.747439 0.000101 0.162928 18 8 0 -2.667439 0.000112 -0.953474 19 8 0 -2.280762 0.000178 1.507331 --------------------------------------------------------------------- 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 H 3.427858 2.158934 1.088422 2.164826 3.414406 8 H 3.883460 3.399174 2.158705 1.089439 2.157612 9 H 3.399174 3.883460 3.415089 2.157612 1.089439 10 H 2.158934 3.427858 3.906498 3.414406 2.164826 11 C 2.459871 1.490630 2.552167 3.816102 4.281138 12 H 3.245566 2.161698 2.866767 4.187758 4.827103 13 H 3.203380 2.161026 2.913598 4.221722 4.829270 14 C 1.490630 2.459871 3.757158 4.281138 3.816102 15 H 2.161026 3.203380 4.426231 4.829270 4.221722 16 H 2.161698 3.245566 4.455921 4.827102 4.187758 17 S 2.603619 2.603619 3.967574 4.966370 4.966370 18 O 3.585408 3.585408 4.886205 5.904859 5.904859 19 O 3.499836 3.499836 4.762645 5.751132 5.751132 6 7 8 9 10 6 C 0.000000 7 H 3.906498 0.000000 8 H 3.415089 2.486782 0.000000 9 H 2.158705 4.312332 2.484959 0.000000 10 H 1.088422 4.994903 4.312332 2.486782 0.000000 11 C 3.757158 2.802958 4.704905 5.370297 4.618648 12 H 4.455921 2.829120 4.952400 5.898097 5.350670 13 H 4.426230 2.912499 5.003521 5.901294 5.306710 14 C 2.552167 4.618648 5.370297 4.704905 2.802958 15 H 2.913598 5.306710 5.901294 5.003522 2.912499 16 H 2.866767 5.350669 5.898097 4.952400 2.829121 17 S 3.967574 4.475863 5.990609 5.990609 4.475864 18 O 4.886205 5.308160 6.907044 6.907044 5.308160 19 O 4.762645 5.194259 6.741132 6.741132 5.194259 11 12 13 14 15 11 C 0.000000 12 H 1.109840 0.000000 13 H 1.109980 1.750348 0.000000 14 C 2.697817 3.517385 3.443937 0.000000 15 H 3.443937 4.396844 3.939720 1.109980 0.000000 16 H 3.517385 4.129358 4.396844 1.109840 1.750348 17 S 1.779655 2.428352 2.428452 1.779655 2.428452 18 O 2.640272 3.389075 2.702987 2.640272 2.702987 19 O 2.638829 2.712393 3.444826 2.638829 3.444826 16 17 18 19 16 H 0.000000 17 S 2.428352 0.000000 18 O 3.389075 1.446635 0.000000 19 O 2.712393 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): 2.5268085 0.6764006 0.6005434 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9835447988 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.101545784305 A.U. after 12 cycles NFock= 11 Conv=0.92D-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 0.000020612 -0.000012093 0.000078679 2 6 0.000020612 0.000012095 0.000078671 3 6 0.000005335 -0.000018576 -0.000021563 4 6 -0.000016802 0.000008363 -0.000127777 5 6 -0.000016802 -0.000008372 -0.000127762 6 6 0.000005333 0.000018574 -0.000021554 7 1 0.000000384 -0.000001674 -0.000001883 8 1 -0.000011907 -0.000003224 -0.000017432 9 1 -0.000011908 0.000003225 -0.000017431 10 1 0.000000383 0.000001674 -0.000001881 11 6 0.000007068 0.000010015 0.000166297 12 1 0.000003241 -0.000027241 0.000000936 13 1 0.000006057 -0.000006346 0.000042661 14 6 0.000007067 -0.000010005 0.000166298 15 1 0.000006059 0.000006356 0.000042660 16 1 0.000003243 0.000027240 0.000000927 17 16 -0.000051816 0.000000016 0.000025320 18 8 0.000253745 -0.000000021 -0.000100611 19 8 -0.000229904 -0.000000005 -0.000164555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253745 RMS 0.000068590 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 = 0.067092709 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.76132 # 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 0.697352 -0.732705 -0.667144 2 6 0 0.697569 0.732751 -0.667297 3 6 0 1.846591 1.414126 -0.077473 4 6 0 2.896121 0.724931 0.426628 5 6 0 2.896019 -0.725428 0.426482 6 6 0 1.846280 -1.414374 -0.077530 7 1 0 1.828600 2.504007 -0.077579 8 1 0 3.763716 1.231070 0.848829 9 1 0 3.763670 -1.231774 0.848322 10 1 0 1.828197 -2.504254 -0.077997 11 6 0 -0.429062 1.422117 -1.023551 12 1 0 -0.543357 2.476158 -0.798358 13 1 0 -1.142194 1.089663 -1.772327 14 6 0 -0.429562 -1.421702 -1.023292 15 1 0 -1.142322 -1.089040 -1.772366 16 1 0 -0.544326 -2.475663 -0.798052 17 16 0 -1.775504 0.000251 0.359243 18 8 0 -3.084134 -0.000616 -0.202501 19 8 0 -1.377426 0.000317 1.724239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465455 0.000000 3 C 2.505462 1.460279 0.000000 4 C 2.855805 2.455679 1.353004 0.000000 5 C 2.455648 2.855839 2.435767 1.450359 0.000000 6 C 1.460258 2.505495 2.828500 2.435769 1.353007 7 H 3.479024 2.182739 1.090030 2.135166 3.438417 8 H 3.944258 3.456619 2.137034 1.089565 2.181549 9 H 3.456590 3.944291 3.396038 2.181550 1.089566 10 H 2.182725 3.479050 3.918423 3.438422 2.135174 11 C 2.457456 1.368006 2.464492 3.694039 4.215531 12 H 3.442873 2.143955 2.712828 4.049369 4.855892 13 H 2.815383 2.175593 3.451179 4.612636 4.943327 14 C 1.368026 2.457401 3.757308 4.215503 3.694067 15 H 2.175522 2.815191 4.251130 4.943186 4.612521 16 H 2.144016 3.442865 4.622356 4.855957 4.049541 17 S 2.775917 2.776046 3.912715 4.727979 4.728029 18 O 3.879624 3.880096 5.131196 6.056870 6.056666 19 O 3.249729 3.249848 3.954656 4.524606 4.524733 6 7 8 9 10 6 C 0.000000 7 H 3.918421 0.000000 8 H 3.396038 2.494649 0.000000 9 H 2.137038 4.307882 2.462843 0.000000 10 H 1.090029 5.008261 4.307886 2.494660 0.000000 11 C 3.757368 2.676264 4.595834 5.303399 4.626626 12 H 4.622358 2.479209 4.776436 5.916992 5.563064 13 H 4.251295 3.701102 5.564027 6.026970 4.960868 14 C 2.464544 4.626539 5.303359 4.595891 2.676374 15 H 3.451095 4.960713 6.026839 5.563914 3.701040 16 H 2.713021 5.563001 5.917035 4.776677 2.479549 17 S 3.912705 4.410122 5.695399 5.695572 4.410259 18 O 5.130625 5.515769 7.036717 7.036505 5.514952 19 O 3.954745 4.449002 5.358398 5.358745 4.449376 11 12 13 14 15 11 C 0.000000 12 H 1.083872 0.000000 13 H 1.086162 1.797106 0.000000 14 C 2.843818 3.906002 2.715851 0.000000 15 H 2.715764 3.744074 2.178703 1.086187 0.000000 16 H 3.905998 4.951821 3.744089 1.083853 1.797112 17 S 2.397234 2.998057 2.476185 2.396855 2.476133 18 O 3.122131 3.597917 2.724737 3.120887 2.723927 19 O 3.235932 3.631660 3.669875 3.235663 3.669908 16 17 18 19 16 H 0.000000 17 S 2.997546 0.000000 18 O 3.595992 1.424103 0.000000 19 O 3.631320 1.421858 2.573943 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9899873 0.6992372 0.6531548 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4176779761 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.chk" B after Tr= -0.014229 0.000009 -0.026972 Rot= 0.999997 0.000026 0.002402 0.000005 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) = 0.376985299891E-02 A.U. after 20 cycles NFock= 19 Conv=0.83D-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=9.49D-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=5.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.26D-05 Max=7.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.08D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=6.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.72D-08 Max=8.61D-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=2.67D-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 0.000171984 -0.000116562 -0.000144447 2 6 0.000181998 0.000115587 -0.000117312 3 6 -0.000021807 0.000138634 0.000075163 4 6 0.000060589 -0.000033893 0.000120536 5 6 0.000062576 0.000032938 0.000118809 6 6 -0.000011526 -0.000137680 0.000064591 7 1 0.000017550 0.000010709 0.000020799 8 1 0.000001990 -0.000009101 0.000010843 9 1 -0.000000808 0.000009168 0.000015977 10 1 0.000011784 -0.000010456 0.000030997 11 6 0.001452582 0.001545883 -0.002363438 12 1 0.000260027 0.000142601 -0.000377988 13 1 0.000091040 0.000106176 0.000228624 14 6 0.001465210 -0.001534336 -0.002376010 15 1 0.000083747 -0.000112070 0.000237396 16 1 0.000262757 -0.000147639 -0.000372815 17 16 -0.003896621 -0.000012216 0.004245732 18 8 -0.000438085 0.000009810 -0.000399330 19 8 0.000245014 0.000002446 0.000981874 ------------------------------------------------------------------- Cartesian Forces: Max 0.004245732 RMS 0.000987999 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 = 0.000004942 at pt 23 Maximum DWI gradient std dev = 0.060108712 at pt 19 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 0.24425 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696054 -0.734835 -0.668746 2 6 0 0.696257 0.734903 -0.668809 3 6 0 1.847591 1.414679 -0.076448 4 6 0 2.895945 0.725708 0.427072 5 6 0 2.895823 -0.726204 0.426957 6 6 0 1.847279 -1.414912 -0.076529 7 1 0 1.829537 2.504655 -0.076287 8 1 0 3.764002 1.230719 0.849707 9 1 0 3.763845 -1.231430 0.849409 10 1 0 1.829002 -2.504884 -0.076484 11 6 0 -0.417591 1.430374 -1.036598 12 1 0 -0.526950 2.486893 -0.821513 13 1 0 -1.147440 1.088954 -1.764268 14 6 0 -0.418052 -1.429997 -1.036371 15 1 0 -1.147752 -1.088489 -1.764172 16 1 0 -0.527732 -2.486461 -0.821164 17 16 0 -1.784000 0.000226 0.368508 18 8 0 -3.086169 -0.000564 -0.204185 19 8 0 -1.376458 0.000329 1.728723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469738 0.000000 3 C 2.509436 1.462381 0.000000 4 C 2.858938 2.457573 1.351762 0.000000 5 C 2.457565 2.858955 2.436305 1.451912 0.000000 6 C 1.462377 2.509452 2.829591 2.436302 1.351763 7 H 3.482828 2.183444 1.090125 2.134303 3.439283 8 H 3.947330 3.458726 2.136407 1.089578 2.182200 9 H 3.458720 3.947346 3.395752 2.182202 1.089578 10 H 2.183442 3.482840 3.919607 3.439282 2.134307 11 C 2.462448 1.363674 2.460322 3.690312 4.215629 12 H 3.449437 2.142202 2.709837 4.046845 4.857782 13 H 2.815110 2.173615 3.453266 4.613338 4.944112 14 C 1.363682 2.462433 3.761219 4.215603 3.690315 15 H 2.173626 2.815128 4.252804 4.944123 4.613328 16 H 2.142213 3.449427 4.627705 4.857745 4.046856 17 S 2.786912 2.787015 3.922642 4.736206 4.736229 18 O 3.880745 3.881177 5.134318 6.059014 6.058806 19 O 3.253249 3.253291 3.956453 4.524809 4.524912 6 7 8 9 10 6 C 0.000000 7 H 3.919607 0.000000 8 H 3.395748 2.494501 0.000000 9 H 2.136411 4.307759 2.462149 0.000000 10 H 1.090125 5.009539 4.307759 2.494510 0.000000 11 C 3.761252 2.669431 4.591703 5.303454 4.631981 12 H 4.627748 2.471581 4.773178 5.918516 5.569867 13 H 4.252781 3.703496 5.565540 6.027952 4.962206 14 C 2.460335 4.631943 5.303421 4.591716 2.669460 15 H 3.453245 4.962247 6.027970 5.565521 3.703448 16 H 2.709867 5.569811 5.918464 4.773212 2.471655 17 S 3.922610 4.419011 5.703157 5.703230 4.418979 18 O 5.133769 5.518754 7.039290 7.039018 5.517864 19 O 3.956554 4.450631 5.358251 5.358463 4.450824 11 12 13 14 15 11 C 0.000000 12 H 1.083723 0.000000 13 H 1.085703 1.796672 0.000000 14 C 2.860370 3.924290 2.721572 0.000000 15 H 2.721611 3.749315 2.177443 1.085718 0.000000 16 H 3.924301 4.973354 3.749276 1.083725 1.796667 17 S 2.426256 3.029825 2.477755 2.425909 2.477587 18 O 3.140351 3.621897 2.716538 3.139213 2.715621 19 O 3.257523 3.661745 3.665862 3.257317 3.665808 16 17 18 19 16 H 0.000000 17 S 3.029380 0.000000 18 O 3.620213 1.422541 0.000000 19 O 3.661473 1.419957 2.580552 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9745920 0.6972060 0.6516750 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1095954848 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.chk" B after Tr= 0.000257 -0.000002 -0.000269 Rot= 1.000000 0.000002 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) = 0.318349982251E-02 A.U. after 16 cycles NFock= 15 Conv=0.28D-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=5.21D-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=6.20D-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=2.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053325 -0.000358023 -0.000338940 2 6 -0.000054758 0.000359495 -0.000334906 3 6 0.000142643 0.000161093 0.000195590 4 6 0.000025296 0.000084623 0.000162059 5 6 0.000022263 -0.000083996 0.000166853 6 6 0.000141607 -0.000159641 0.000195561 7 1 0.000021025 0.000014000 0.000035537 8 1 0.000002757 -0.000010738 0.000024214 9 1 0.000002061 0.000010712 0.000025393 10 1 0.000020857 -0.000013835 0.000035663 11 6 0.002752899 0.002277318 -0.003670162 12 1 0.000406880 0.000216633 -0.000586649 13 1 0.000010352 0.000080688 0.000243676 14 6 0.002755905 -0.002282914 -0.003675724 15 1 0.000011799 -0.000082080 0.000245402 16 1 0.000407842 -0.000217171 -0.000587334 17 16 -0.006240127 -0.000004314 0.006817959 18 8 -0.000712438 0.000006972 -0.000604766 19 8 0.000336462 0.000001180 0.001650574 ------------------------------------------------------------------- Cartesian Forces: Max 0.006817959 RMS 0.001587609 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 = 0.030369689 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 0.48848 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695089 -0.736654 -0.670252 2 6 0 0.695289 0.736724 -0.670305 3 6 0 1.848514 1.415129 -0.075562 4 6 0 2.895846 0.726337 0.427603 5 6 0 2.895717 -0.726830 0.427501 6 6 0 1.848200 -1.415358 -0.075642 7 1 0 1.830342 2.505182 -0.074836 8 1 0 3.764148 1.230403 0.850874 9 1 0 3.763970 -1.231113 0.850615 10 1 0 1.829803 -2.505408 -0.075028 11 6 0 -0.406442 1.438269 -1.049803 12 1 0 -0.509549 2.497513 -0.846059 13 1 0 -1.151497 1.089219 -1.757598 14 6 0 -0.406890 -1.437910 -1.049591 15 1 0 -1.151809 -1.088771 -1.757498 16 1 0 -0.510300 -2.497105 -0.845729 17 16 0 -1.792576 0.000223 0.377914 18 8 0 -3.088190 -0.000550 -0.205814 19 8 0 -1.375615 0.000331 1.733410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473377 0.000000 3 C 2.512809 1.464199 0.000000 4 C 2.861636 2.459260 1.350746 0.000000 5 C 2.459252 2.861651 2.436739 1.453167 0.000000 6 C 1.464195 2.512824 2.830487 2.436735 1.350746 7 H 3.486089 2.184118 1.090205 2.133550 3.439952 8 H 3.949970 3.460578 2.135899 1.089582 2.182700 9 H 3.460572 3.949985 3.395493 2.182702 1.089583 10 H 2.184115 3.486100 3.920581 3.439951 2.133553 11 C 2.467330 1.360146 2.456523 3.687097 4.215961 12 H 3.455705 2.140772 2.706599 4.044255 4.859442 13 H 2.815317 2.171883 3.454783 4.613867 4.944960 14 C 1.360153 2.467324 3.765024 4.215938 3.687092 15 H 2.171894 2.815349 4.254451 4.944977 4.613858 16 H 2.140781 3.455701 4.632788 4.859401 4.044247 17 S 2.798234 2.798333 3.932573 4.744577 4.744592 18 O 3.882106 3.882530 5.137329 6.061210 6.060999 19 O 3.257077 3.257110 3.958414 4.525218 4.525311 6 7 8 9 10 6 C 0.000000 7 H 3.920581 0.000000 8 H 3.395489 2.494315 0.000000 9 H 2.135901 4.307584 2.461517 0.000000 10 H 1.090205 5.010590 4.307583 2.494322 0.000000 11 C 3.765048 2.663093 4.587985 5.303727 4.637193 12 H 4.632827 2.463723 4.769658 5.919824 5.576403 13 H 4.254417 3.705132 5.566653 6.028974 4.963923 14 C 2.456525 4.637168 5.303699 4.587986 2.663103 15 H 3.454758 4.963977 6.028997 5.566632 3.705074 16 H 2.706609 5.576357 5.919771 4.769664 2.463763 17 S 3.932535 4.427791 5.710886 5.710940 4.427750 18 O 5.136786 5.521576 7.041759 7.041479 5.520695 19 O 3.958513 4.452212 5.358089 5.358275 4.452401 11 12 13 14 15 11 C 0.000000 12 H 1.083578 0.000000 13 H 1.085319 1.796189 0.000000 14 C 2.876179 3.942020 2.728020 0.000000 15 H 2.728064 3.755616 2.177989 1.085328 0.000000 16 H 3.942030 4.994618 3.755576 1.083580 1.796180 17 S 2.455142 3.062798 2.481392 2.454816 2.481224 18 O 3.158210 3.646865 2.710426 3.157109 2.709524 19 O 3.279213 3.693190 3.663747 3.279034 3.663697 16 17 18 19 16 H 0.000000 17 S 3.062382 0.000000 18 O 3.645243 1.421040 0.000000 19 O 3.692955 1.418177 2.587181 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9593677 0.6950974 0.6502035 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7976357450 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = 0.238341780801E-02 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=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 -0.000080180 -0.000411398 -0.000430380 2 6 -0.000080997 0.000411654 -0.000427693 3 6 0.000208771 0.000147987 0.000220662 4 6 0.000028590 0.000104219 0.000215180 5 6 0.000026732 -0.000103387 0.000218940 6 6 0.000208468 -0.000147094 0.000221370 7 1 0.000023062 0.000013005 0.000042871 8 1 0.000001000 -0.000010488 0.000036054 9 1 0.000000541 0.000010548 0.000036966 10 1 0.000022979 -0.000012941 0.000043117 11 6 0.003398852 0.002597036 -0.004496633 12 1 0.000513978 0.000252585 -0.000738986 13 1 0.000007726 0.000089381 0.000217852 14 6 0.003402753 -0.002602332 -0.004501525 15 1 0.000007753 -0.000089815 0.000217983 16 1 0.000514709 -0.000253126 -0.000739485 17 16 -0.007664413 -0.000001993 0.008431761 18 8 -0.000876368 0.000005494 -0.000695279 19 8 0.000336042 0.000000666 0.002127224 ------------------------------------------------------------------- Cartesian Forces: Max 0.008431761 RMS 0.001945723 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 = 0.000002227 at pt 67 Maximum DWI gradient std dev = 0.016399391 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.73274 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694458 -0.738157 -0.671711 2 6 0 0.694657 0.738227 -0.671758 3 6 0 1.849379 1.415466 -0.074816 4 6 0 2.895826 0.726827 0.428231 5 6 0 2.895691 -0.727318 0.428139 6 6 0 1.849065 -1.415694 -0.074893 7 1 0 1.831084 2.505581 -0.073370 8 1 0 3.764186 1.230135 0.852276 9 1 0 3.763995 -1.230843 0.852044 10 1 0 1.830543 -2.505805 -0.073553 11 6 0 -0.395605 1.445658 -1.063214 12 1 0 -0.491364 2.507768 -0.871898 13 1 0 -1.154145 1.090218 -1.752657 14 6 0 -0.396042 -1.445314 -1.063015 15 1 0 -1.154458 -1.089779 -1.752558 16 1 0 -0.492093 -2.507379 -0.871585 17 16 0 -1.801216 0.000221 0.387467 18 8 0 -3.090210 -0.000539 -0.207327 19 8 0 -1.374965 0.000332 1.738346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476384 0.000000 3 C 2.515595 1.465734 0.000000 4 C 2.863925 2.460741 1.349937 0.000000 5 C 2.460734 2.863939 2.437059 1.454145 0.000000 6 C 1.465731 2.515608 2.831160 2.437055 1.349936 7 H 3.488805 2.184737 1.090269 2.132896 3.440427 8 H 3.952207 3.462176 2.135493 1.089579 2.183071 9 H 3.462170 3.952220 3.395257 2.183073 1.089580 10 H 2.184734 3.488815 3.921317 3.440425 2.132898 11 C 2.471954 1.357338 2.453119 3.684377 4.216466 12 H 3.461542 2.139620 2.703246 4.041675 4.860866 13 H 2.815801 2.170325 3.455734 4.614172 4.945754 14 C 1.357344 2.471954 3.768623 4.216445 3.684368 15 H 2.170337 2.815842 4.256068 4.945776 4.614166 16 H 2.139627 3.461541 4.637462 4.860824 4.041657 17 S 2.809884 2.809980 3.942521 4.753085 4.753094 18 O 3.883742 3.884159 5.140250 6.063466 6.063253 19 O 3.261327 3.261353 3.960626 4.525909 4.525994 6 7 8 9 10 6 C 0.000000 7 H 3.921317 0.000000 8 H 3.395253 2.494086 0.000000 9 H 2.135495 4.307366 2.460978 0.000000 10 H 1.090269 5.011386 4.307364 2.494092 0.000000 11 C 3.768641 2.657324 4.584693 5.304162 4.642114 12 H 4.637497 2.455894 4.766007 5.920917 5.582519 13 H 4.256026 3.706055 5.567336 6.029916 4.965797 14 C 2.453115 4.642096 5.304137 4.584687 2.657322 15 H 3.455711 4.965859 6.029944 5.567318 3.705998 16 H 2.703243 5.582479 5.920864 4.765997 2.455911 17 S 3.942480 4.436530 5.718604 5.718647 4.436483 18 O 5.139713 5.524284 7.044151 7.043865 5.523411 19 O 3.960724 4.453913 5.358023 5.358193 4.454097 11 12 13 14 15 11 C 0.000000 12 H 1.083443 0.000000 13 H 1.084920 1.795679 0.000000 14 C 2.890972 3.958847 2.734822 0.000000 15 H 2.734867 3.762659 2.179998 1.084928 0.000000 16 H 3.958855 5.015147 3.762620 1.083445 1.795670 17 S 2.483849 3.096692 2.487353 2.483543 2.487188 18 O 3.175677 3.672501 2.706685 3.174605 2.705793 19 O 3.301037 3.725769 3.663838 3.300880 3.663792 16 17 18 19 16 H 0.000000 17 S 3.096300 0.000000 18 O 3.670926 1.419608 0.000000 19 O 3.725563 1.416532 2.593783 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9443556 0.6929022 0.6487484 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4829150663 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = 0.146563613760E-02 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.14D-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=2.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=4.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=6.33D-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= 40 RMS=6.05D-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 -0.000048125 -0.000397119 -0.000488160 2 6 -0.000048856 0.000396759 -0.000486260 3 6 0.000241666 0.000114427 0.000210962 4 6 0.000040572 0.000096995 0.000262961 5 6 0.000039315 -0.000096046 0.000266083 6 6 0.000241677 -0.000113871 0.000212108 7 1 0.000022699 0.000010096 0.000046037 8 1 -0.000001591 -0.000009219 0.000046332 9 1 -0.000001908 0.000009322 0.000047053 10 1 0.000022682 -0.000010053 0.000046301 11 6 0.003694538 0.002618134 -0.004945807 12 1 0.000576738 0.000254837 -0.000831824 13 1 0.000020921 0.000096366 0.000166522 14 6 0.003697806 -0.002622850 -0.004950702 15 1 0.000021000 -0.000096654 0.000166553 16 1 0.000577280 -0.000255345 -0.000832379 17 16 -0.008397088 -0.000000456 0.009313761 18 8 -0.000956460 0.000004399 -0.000690189 19 8 0.000257133 0.000000278 0.002440648 ------------------------------------------------------------------- Cartesian Forces: Max 0.009313761 RMS 0.002128147 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 = 0.000001578 at pt 45 Maximum DWI gradient std dev = 0.011105129 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.97702 # 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 0.694131 -0.739394 -0.673188 2 6 0 0.694328 0.739463 -0.673230 3 6 0 1.850210 1.415696 -0.074186 4 6 0 2.895868 0.727210 0.428961 5 6 0 2.895731 -0.727697 0.428877 6 6 0 1.849897 -1.415922 -0.074260 7 1 0 1.831767 2.505859 -0.071914 8 1 0 3.764124 1.229916 0.853909 9 1 0 3.763924 -1.230619 0.853699 10 1 0 1.831227 -2.506082 -0.072088 11 6 0 -0.385016 1.452464 -1.076832 12 1 0 -0.472666 2.517441 -0.898741 13 1 0 -1.155533 1.091661 -1.749385 14 6 0 -0.385445 -1.452133 -1.076647 15 1 0 -1.155846 -1.091227 -1.749289 16 1 0 -0.473381 -2.517070 -0.898446 17 16 0 -1.809896 0.000221 0.397150 18 8 0 -3.092226 -0.000531 -0.208681 19 8 0 -1.374569 0.000332 1.743532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478857 0.000000 3 C 2.517883 1.467041 0.000000 4 C 2.865886 2.462063 1.349285 0.000000 5 C 2.462056 2.865898 2.437277 1.454907 0.000000 6 C 1.467037 2.517894 2.831618 2.437273 1.349284 7 H 3.491047 2.185292 1.090322 2.132318 3.440741 8 H 3.954119 3.463574 2.135168 1.089570 2.183348 9 H 3.463569 3.954131 3.395034 2.183350 1.089570 10 H 2.185290 3.491056 3.921824 3.440739 2.132319 11 C 2.476233 1.355083 2.450079 3.682065 4.217056 12 H 3.466881 2.138676 2.699905 4.039151 4.862056 13 H 2.816419 2.168902 3.456267 4.614310 4.946476 14 C 1.355087 2.476237 3.771939 4.217037 3.682054 15 H 2.168916 2.816464 4.257582 4.946500 4.614307 16 H 2.138681 3.466882 4.641673 4.862016 4.039128 17 S 2.821844 2.821937 3.952480 4.761694 4.761700 18 O 3.885639 3.886051 5.143099 6.065762 6.065548 19 O 3.266076 3.266097 3.963150 4.526929 4.527009 6 7 8 9 10 6 C 0.000000 7 H 3.921824 0.000000 8 H 3.395029 2.493829 0.000000 9 H 2.135168 4.307117 2.460535 0.000000 10 H 1.090322 5.011941 4.307115 2.493833 0.000000 11 C 3.771953 2.652099 4.581774 5.304676 4.646647 12 H 4.641704 2.448304 4.762341 5.921799 5.588118 13 H 4.257537 3.706457 5.567699 6.030761 4.967676 14 C 2.450071 4.646635 5.304654 4.581765 2.652090 15 H 3.456246 4.967740 6.030791 5.567684 3.706402 16 H 2.699895 5.588083 5.921748 4.762323 2.448307 17 S 3.952438 4.445216 5.726296 5.726331 4.445167 18 O 5.142566 5.526880 7.046462 7.046174 5.526014 19 O 3.963247 4.455795 5.358122 5.358279 4.455975 11 12 13 14 15 11 C 0.000000 12 H 1.083316 0.000000 13 H 1.084529 1.795202 0.000000 14 C 2.904597 3.974516 2.741623 0.000000 15 H 2.741667 3.769967 2.182888 1.084535 0.000000 16 H 3.974523 5.034511 3.769929 1.083319 1.795193 17 S 2.512352 3.131120 2.495405 2.512065 2.495243 18 O 3.192784 3.698440 2.705076 3.191736 2.704193 19 O 3.323004 3.759106 3.665985 3.322865 3.665943 16 17 18 19 16 H 0.000000 17 S 3.130750 0.000000 18 O 3.696903 1.418240 0.000000 19 O 3.758923 1.415010 2.600285 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9295912 0.6906230 0.6473163 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1672064758 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = 0.496775406475E-03 A.U. after 13 cycles NFock= 12 Conv=0.73D-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= 40 RMS=6.27D-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 0.000017415 -0.000350416 -0.000533874 2 6 0.000016734 0.000349673 -0.000532390 3 6 0.000255288 0.000075042 0.000185200 4 6 0.000053656 0.000079368 0.000305198 5 6 0.000052770 -0.000078372 0.000307854 6 6 0.000255460 -0.000074687 0.000186559 7 1 0.000021175 0.000006594 0.000046104 8 1 -0.000004406 -0.000007516 0.000054827 9 1 -0.000004636 0.000007643 0.000055422 10 1 0.000021189 -0.000006565 0.000046385 11 6 0.003760553 0.002449324 -0.005133634 12 1 0.000601623 0.000234402 -0.000875379 13 1 0.000042317 0.000097388 0.000107466 14 6 0.003763341 -0.002453522 -0.005138334 15 1 0.000042395 -0.000097589 0.000107454 16 1 0.000602052 -0.000234864 -0.000875954 17 16 -0.008638425 0.000000571 0.009672263 18 8 -0.000979752 0.000003559 -0.000616546 19 8 0.000121249 -0.000000034 0.002631381 ------------------------------------------------------------------- Cartesian Forces: Max 0.009672263 RMS 0.002189249 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 = 0.008590816 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 = 1.22130 # 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 0.694102 -0.740407 -0.674748 2 6 0 0.694297 0.740474 -0.674786 3 6 0 1.851025 1.415828 -0.073658 4 6 0 2.895959 0.727508 0.429803 5 6 0 2.895820 -0.727993 0.429725 6 6 0 1.850712 -1.416054 -0.073727 7 1 0 1.832400 2.506028 -0.070488 8 1 0 3.763964 1.229743 0.855782 9 1 0 3.763758 -1.230443 0.855589 10 1 0 1.831860 -2.506251 -0.070653 11 6 0 -0.374632 1.458625 -1.090668 12 1 0 -0.453736 2.526352 -0.926315 13 1 0 -1.155762 1.093274 -1.747733 14 6 0 -0.375054 -1.458304 -1.090495 15 1 0 -1.156075 -1.092844 -1.747639 16 1 0 -0.454439 -2.525997 -0.926037 17 16 0 -1.818592 0.000222 0.406953 18 8 0 -3.094239 -0.000525 -0.209830 19 8 0 -1.374492 0.000332 1.748981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480882 0.000000 3 C 2.519748 1.468155 0.000000 4 C 2.867574 2.463250 1.348756 0.000000 5 C 2.463245 2.867585 2.437408 1.455501 0.000000 6 C 1.468152 2.519758 2.831881 2.437404 1.348756 7 H 3.492878 2.185780 1.090364 2.131803 3.440926 8 H 3.955764 3.464806 2.134906 1.089556 2.183559 9 H 3.464802 3.955775 3.394819 2.183561 1.089556 10 H 2.185778 3.492886 3.922126 3.440924 2.131804 11 C 2.480106 1.353258 2.447385 3.680099 4.217671 12 H 3.471677 2.137898 2.696704 4.036750 4.863037 13 H 2.817034 2.167579 3.456492 4.614314 4.947085 14 C 1.353262 2.480111 3.774920 4.217654 3.680087 15 H 2.167594 2.817081 4.258908 4.947111 4.614313 16 H 2.137902 3.471679 4.645396 4.862999 4.036725 17 S 2.834120 2.834209 3.962450 4.770373 4.770376 18 O 3.887815 3.888222 5.145895 6.068083 6.067870 19 O 3.271427 3.271444 3.966056 4.528330 4.528406 6 7 8 9 10 6 C 0.000000 7 H 3.922126 0.000000 8 H 3.394814 2.493556 0.000000 9 H 2.134906 4.306853 2.460186 0.000000 10 H 1.090364 5.012279 4.306850 2.493560 0.000000 11 C 3.774931 2.647416 4.579196 5.305212 4.650728 12 H 4.645423 2.441162 4.758788 5.922495 5.593139 13 H 4.258862 3.706499 5.567820 6.031469 4.969413 14 C 2.447374 4.650720 5.305193 4.579185 2.647403 15 H 3.456474 4.969477 6.031500 5.567808 3.706448 16 H 2.696689 5.593110 5.922448 4.758765 2.441155 17 S 3.962409 4.453847 5.733943 5.733972 4.453797 18 O 5.145366 5.529375 7.048690 7.048399 5.528516 19 O 3.966151 4.457930 5.358451 5.358598 4.458107 11 12 13 14 15 11 C 0.000000 12 H 1.083195 0.000000 13 H 1.084149 1.794793 0.000000 14 C 2.916929 3.988814 2.748094 0.000000 15 H 2.748137 3.777094 2.186118 1.084155 0.000000 16 H 3.988820 5.052350 3.777057 1.083197 1.794784 17 S 2.540635 3.165718 2.505350 2.540364 2.505192 18 O 3.209557 3.724341 2.705409 3.208529 2.704533 19 O 3.345137 3.792859 3.670065 3.345014 3.670026 16 17 18 19 16 H 0.000000 17 S 3.165368 0.000000 18 O 3.722836 1.416932 0.000000 19 O 3.792698 1.413600 2.606620 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9150909 0.6882596 0.6459106 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8516198244 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.477682425185E-03 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-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=9.68D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.07D-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 0.000099788 -0.000293930 -0.000580043 2 6 0.000099148 0.000292969 -0.000578809 3 6 0.000259136 0.000038809 0.000153897 4 6 0.000063274 0.000060354 0.000341978 5 6 0.000062626 -0.000059357 0.000344276 6 6 0.000259399 -0.000038592 0.000155341 7 1 0.000019199 0.000003327 0.000044085 8 1 -0.000007188 -0.000005765 0.000061727 9 1 -0.000007366 0.000005902 0.000062229 10 1 0.000019228 -0.000003309 0.000044374 11 6 0.003680586 0.002167343 -0.005137993 12 1 0.000596095 0.000200259 -0.000879409 13 1 0.000065045 0.000090500 0.000048775 14 6 0.003682991 -0.002171056 -0.005142379 15 1 0.000065117 -0.000090645 0.000048747 16 1 0.000596450 -0.000200674 -0.000879981 17 16 -0.008534214 0.000001270 0.009659100 18 8 -0.000966192 0.000002894 -0.000496508 19 8 -0.000053125 -0.000000298 0.002730593 ------------------------------------------------------------------- Cartesian Forces: Max 0.009659100 RMS 0.002167607 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= -0.0001854558 Current lowest Hessian eigenvalue = 0.0000547791 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 = 0.007310359 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.46557 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694384 -0.741233 -0.676460 2 6 0 0.694577 0.741298 -0.676496 3 6 0 1.851841 1.415879 -0.073218 4 6 0 2.896086 0.727740 0.430768 5 6 0 2.895945 -0.728223 0.430697 6 6 0 1.851529 -1.416104 -0.073283 7 1 0 1.832992 2.506107 -0.069105 8 1 0 3.763705 1.229613 0.857913 9 1 0 3.763494 -1.230308 0.857735 10 1 0 1.832453 -2.506329 -0.069260 11 6 0 -0.364422 1.464086 -1.104729 12 1 0 -0.434847 2.534357 -0.954352 13 1 0 -1.154912 1.094808 -1.747657 14 6 0 -0.364837 -1.463775 -1.104567 15 1 0 -1.155224 -1.094381 -1.747565 16 1 0 -0.435540 -2.534016 -0.954092 17 16 0 -1.827280 0.000224 0.416863 18 8 0 -3.096251 -0.000519 -0.210729 19 8 0 -1.374802 0.000331 1.754707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482531 0.000000 3 C 2.521258 1.469103 0.000000 4 C 2.869030 2.464318 1.348327 0.000000 5 C 2.464313 2.869040 2.437469 1.455963 0.000000 6 C 1.469101 2.521267 2.831983 2.437465 1.348326 7 H 3.494357 2.186199 1.090399 2.131345 3.441012 8 H 3.957180 3.465893 2.134695 1.089538 2.183722 9 H 3.465889 3.957189 3.394613 2.183724 1.089538 10 H 2.186197 3.494364 3.922258 3.441010 2.131346 11 C 2.483529 1.351771 2.445027 3.678433 4.218263 12 H 3.475900 2.137256 2.693758 4.034543 4.863842 13 H 2.817517 2.166325 3.456500 4.614202 4.947536 14 C 1.351774 2.483536 3.777533 4.218248 3.678420 15 H 2.166339 2.817564 4.259962 4.947562 4.614203 16 H 2.137260 3.475903 4.648626 4.863808 4.034517 17 S 2.846735 2.846820 3.972428 4.779086 4.779088 18 O 3.890306 3.890708 5.148661 6.070419 6.070206 19 O 3.277502 3.277515 3.969421 4.530168 4.530240 6 7 8 9 10 6 C 0.000000 7 H 3.922258 0.000000 8 H 3.394608 2.493282 0.000000 9 H 2.134696 4.306585 2.459922 0.000000 10 H 1.090399 5.012437 4.306582 2.493285 0.000000 11 C 3.777540 2.643284 4.576939 5.305724 4.654315 12 H 4.648649 2.434656 4.755470 5.923042 5.597549 13 H 4.259917 3.706328 5.567761 6.031994 4.970871 14 C 2.445015 4.654310 5.305708 4.576927 2.643268 15 H 3.456485 4.970933 6.032025 5.567751 3.706281 16 H 2.693740 5.597525 5.923000 4.755445 2.434643 17 S 3.972387 4.462421 5.741519 5.741544 4.462373 18 O 5.148136 5.531787 7.050832 7.050539 5.530933 19 O 3.969515 4.460397 5.359070 5.359208 4.460570 11 12 13 14 15 11 C 0.000000 12 H 1.083076 0.000000 13 H 1.083788 1.794471 0.000000 14 C 2.927861 4.001566 2.753930 0.000000 15 H 2.753971 3.783632 2.189189 1.083794 0.000000 16 H 4.001571 5.068374 3.783598 1.083078 1.794462 17 S 2.568674 3.200145 2.517010 2.568420 2.516856 18 O 3.226019 3.749886 2.707525 3.225010 2.706656 19 O 3.367465 3.826722 3.675974 3.367356 3.675937 16 17 18 19 16 H 0.000000 17 S 3.199817 0.000000 18 O 3.748410 1.415684 0.000000 19 O 3.826580 1.412290 2.612724 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9008590 0.6858105 0.6445332 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5368113007 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.142718199612E-02 A.U. after 13 cycles NFock= 12 Conv=0.50D-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=9.15D-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 0.000190465 -0.000238808 -0.000631778 2 6 0.000189853 0.000237718 -0.000630737 3 6 0.000258536 0.000010588 0.000121587 4 6 0.000067358 0.000043640 0.000373876 5 6 0.000066863 -0.000042674 0.000375892 6 6 0.000258831 -0.000010462 0.000123022 7 1 0.000017165 0.000000735 0.000040784 8 1 -0.000009908 -0.000004206 0.000067424 9 1 -0.000010048 0.000004344 0.000067859 10 1 0.000017199 -0.000000722 0.000041072 11 6 0.003508259 0.001827032 -0.005013791 12 1 0.000567624 0.000159705 -0.000853313 13 1 0.000085762 0.000076483 -0.000005194 14 6 0.003510345 -0.001830286 -0.005017802 15 1 0.000085833 -0.000076601 -0.000005224 16 1 0.000567929 -0.000160063 -0.000853868 17 16 -0.008191471 0.000001757 0.009385409 18 8 -0.000930397 0.000002350 -0.000348000 19 8 -0.000250199 -0.000000530 0.002762782 ------------------------------------------------------------------- Cartesian Forces: Max 0.009385409 RMS 0.002090651 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 = 0.006533773 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 = 1.70985 # 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 0.695001 -0.741902 -0.678399 2 6 0 0.695193 0.741963 -0.678432 3 6 0 1.852674 1.415869 -0.072860 4 6 0 2.896232 0.727922 0.431874 5 6 0 2.896090 -0.728402 0.431808 6 6 0 1.852362 -1.416094 -0.072922 7 1 0 1.833552 2.506116 -0.067774 8 1 0 3.763336 1.229520 0.860333 9 1 0 3.763120 -1.230210 0.860170 10 1 0 1.833015 -2.506338 -0.067920 11 6 0 -0.354368 1.468803 -1.119015 12 1 0 -0.416265 2.541346 -0.982591 13 1 0 -1.153043 1.096037 -1.749121 14 6 0 -0.354778 -1.468501 -1.118865 15 1 0 -1.153354 -1.095612 -1.749031 16 1 0 -0.416950 -2.541019 -0.982349 17 16 0 -1.835933 0.000226 0.426866 18 8 0 -3.098272 -0.000515 -0.211331 19 8 0 -1.375570 0.000329 1.760732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483865 0.000000 3 C 2.522470 1.469908 0.000000 4 C 2.870280 2.465269 1.347977 0.000000 5 C 2.465266 2.870289 2.437480 1.456324 0.000000 6 C 1.469906 2.522478 2.831963 2.437476 1.347977 7 H 3.495538 2.186550 1.090427 2.130942 3.441029 8 H 3.958393 3.466845 2.134527 1.089516 2.183851 9 H 3.466842 3.958401 3.394420 2.183853 1.089516 10 H 2.186549 3.495544 3.922260 3.441027 2.130942 11 C 2.486470 1.350551 2.443005 3.677032 4.218796 12 H 3.479535 2.136734 2.691169 4.032600 4.864512 13 H 2.817753 2.165114 3.456367 4.613987 4.947778 14 C 1.350553 2.486478 3.779757 4.218784 3.677021 15 H 2.165129 2.817799 4.260667 4.947805 4.613990 16 H 2.136737 3.479540 4.651378 4.864481 4.032574 17 S 2.859719 2.859800 3.982410 4.787793 4.787794 18 O 3.893164 3.893562 5.151425 6.072760 6.072547 19 O 3.284438 3.284448 3.973332 4.532499 4.532567 6 7 8 9 10 6 C 0.000000 7 H 3.922259 0.000000 8 H 3.394416 2.493020 0.000000 9 H 2.134528 4.306327 2.459730 0.000000 10 H 1.090427 5.012455 4.306324 2.493022 0.000000 11 C 3.779762 2.639720 4.574993 5.306181 4.657380 12 H 4.651398 2.428953 4.752507 5.923485 5.601339 13 H 4.260623 3.706076 5.567571 6.032287 4.971930 14 C 2.442993 4.657378 5.306167 4.574981 2.639703 15 H 3.456354 4.971990 6.032318 5.567564 3.706034 16 H 2.691151 5.601320 5.923447 4.752482 2.428935 17 S 3.982371 4.470937 5.748989 5.749011 4.470890 18 O 5.150903 5.534139 7.052880 7.052586 5.533291 19 O 3.973423 4.463280 5.360035 5.360166 4.463448 11 12 13 14 15 11 C 0.000000 12 H 1.082955 0.000000 13 H 1.083452 1.794248 0.000000 14 C 2.937304 4.012633 2.758860 0.000000 15 H 2.758898 3.789220 2.191649 1.083457 0.000000 16 H 4.012638 5.082365 3.789188 1.082957 1.794239 17 S 2.596440 3.234087 2.530230 2.596202 2.530079 18 O 3.242189 3.774792 2.711298 3.241197 2.710436 19 O 3.390016 3.860421 3.683634 3.389920 3.683599 16 17 18 19 16 H 0.000000 17 S 3.233779 0.000000 18 O 3.773343 1.414495 0.000000 19 O 3.860297 1.411075 2.618537 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8868922 0.6832742 0.6431847 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2231071534 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.233192292717E-02 A.U. after 13 cycles NFock= 12 Conv=0.46D-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=6.51D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.61D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.19D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=5.70D-08 Max=6.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.08D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=1.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000283876 -0.000189909 -0.000689661 2 6 0.000283308 0.000188780 -0.000688768 3 6 0.000256503 -0.000007862 0.000089520 4 6 0.000065164 0.000030415 0.000401631 5 6 0.000064777 -0.000029508 0.000403411 6 6 0.000256809 0.000007921 0.000090908 7 1 0.000015337 -0.000001033 0.000036705 8 1 -0.000012641 -0.000002970 0.000072313 9 1 -0.000012756 0.000003104 0.000072692 10 1 0.000015372 0.000001040 0.000036983 11 6 0.003279520 0.001467826 -0.004800410 12 1 0.000523213 0.000118259 -0.000805561 13 1 0.000102835 0.000057286 -0.000052197 14 6 0.003281355 -0.001470660 -0.004804010 15 1 0.000102902 -0.000057383 -0.000052229 16 1 0.000523479 -0.000118564 -0.000806079 17 16 -0.007689477 0.000002097 0.008933289 18 8 -0.000882820 0.000001894 -0.000185282 19 8 -0.000456757 -0.000000734 0.002746744 ------------------------------------------------------------------- Cartesian Forces: Max 0.008933289 RMS 0.001978160 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 = 0.006031753 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 = 1.95412 # 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 0.695990 -0.742439 -0.680639 2 6 0 0.696179 0.742497 -0.680669 3 6 0 1.853541 1.415820 -0.072587 4 6 0 2.896381 0.728066 0.433139 5 6 0 2.896238 -0.728543 0.433079 6 6 0 1.853231 -1.416045 -0.072644 7 1 0 1.834096 2.506077 -0.066509 8 1 0 3.762838 1.229454 0.863089 9 1 0 3.762619 -1.230140 0.862939 10 1 0 1.833560 -2.506299 -0.066645 11 6 0 -0.344468 1.472740 -1.133516 12 1 0 -0.398240 2.547247 -1.010782 13 1 0 -1.150205 1.096766 -1.752089 14 6 0 -0.344873 -1.472446 -1.133376 15 1 0 -1.150516 -1.096342 -1.752001 16 1 0 -0.398916 -2.546932 -1.010557 17 16 0 -1.844518 0.000229 0.436943 18 8 0 -3.100310 -0.000511 -0.211591 19 8 0 -1.376872 0.000328 1.767079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484935 0.000000 3 C 2.523436 1.470583 0.000000 4 C 2.871342 2.466103 1.347695 0.000000 5 C 2.466100 2.871350 2.437459 1.456608 0.000000 6 C 1.470581 2.523443 2.831864 2.437456 1.347694 7 H 3.496469 2.186838 1.090448 2.130593 3.441003 8 H 3.959421 3.467667 2.134394 1.089493 2.183955 9 H 3.467664 3.959428 3.394244 2.183956 1.089493 10 H 2.186837 3.496474 3.922174 3.441001 2.130593 11 C 2.488909 1.349545 2.441322 3.675874 4.219246 12 H 3.482581 2.136317 2.689025 4.030987 4.865092 13 H 2.817644 2.163928 3.456156 4.613678 4.947768 14 C 1.349547 2.488917 3.781584 4.219236 3.675863 15 H 2.163943 2.817688 4.260956 4.947795 4.613682 16 H 2.136320 3.482586 4.653682 4.865065 4.030963 17 S 2.873104 2.873180 3.992387 4.796445 4.796446 18 O 3.896454 3.896848 5.154217 6.075097 6.074884 19 O 3.292382 3.292389 3.977883 4.535382 4.535447 6 7 8 9 10 6 C 0.000000 7 H 3.922174 0.000000 8 H 3.394240 2.492783 0.000000 9 H 2.134394 4.306088 2.459595 0.000000 10 H 1.090448 5.012376 4.306086 2.492785 0.000000 11 C 3.781587 2.636746 4.573356 5.306557 4.659911 12 H 4.653698 2.424184 4.750004 5.923869 5.604521 13 H 4.260913 3.705859 5.567294 6.032305 4.972490 14 C 2.441309 4.659910 5.306546 4.573344 2.636728 15 H 3.456145 4.972546 6.032336 5.567289 3.705821 16 H 2.689006 5.604505 5.923837 4.749979 2.424163 17 S 3.992350 4.479391 5.756305 5.756324 4.479346 18 O 5.153698 5.536460 7.054825 7.054530 5.535617 19 O 3.977971 4.466670 5.361396 5.361519 4.466832 11 12 13 14 15 11 C 0.000000 12 H 1.082830 0.000000 13 H 1.083145 1.794125 0.000000 14 C 2.945186 4.021917 2.762647 0.000000 15 H 2.762683 3.793556 2.193108 1.083149 0.000000 16 H 4.021921 5.094180 3.793527 1.082832 1.794116 17 S 2.623886 3.267251 2.544863 2.623663 2.544716 18 O 3.258079 3.798810 2.716627 3.257103 2.715770 19 O 3.412815 3.893717 3.692980 3.412730 3.692946 16 17 18 19 16 H 0.000000 17 S 3.266963 0.000000 18 O 3.797386 1.413368 0.000000 19 O 3.893609 1.409949 2.624000 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8731826 0.6806497 0.6418649 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9106105373 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.318002373365E-02 A.U. after 13 cycles NFock= 12 Conv=0.48D-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=2.60D-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= 40 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 0.000375344 -0.000148845 -0.000751416 2 6 0.000374813 0.000147727 -0.000750651 3 6 0.000254775 -0.000016957 0.000057289 4 6 0.000056739 0.000020729 0.000425955 5 6 0.000056424 -0.000019896 0.000427531 6 6 0.000255068 0.000016972 0.000058594 7 1 0.000013887 -0.000001995 0.000032064 8 1 -0.000015483 -0.000002096 0.000076697 9 1 -0.000015581 0.000002223 0.000077030 10 1 0.000013920 0.000002000 0.000032326 11 6 0.003019602 0.001118164 -0.004527075 12 1 0.000469128 0.000079838 -0.000743532 13 1 0.000115619 0.000035359 -0.000091071 14 6 0.003021224 -0.001120612 -0.004530248 15 1 0.000115684 -0.000035445 -0.000091100 16 1 0.000469363 -0.000080091 -0.000744007 17 16 -0.007087973 0.000002340 0.008364673 18 8 -0.000830670 0.000001504 -0.000019621 19 8 -0.000661881 -0.000000920 0.002696563 ------------------------------------------------------------------- Cartesian Forces: Max 0.008364673 RMS 0.001844664 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 = 0.005661431 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 2.19838 # 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 0.697386 -0.742865 -0.683254 2 6 0 0.697574 0.742920 -0.683282 3 6 0 1.854460 1.415752 -0.072409 4 6 0 2.896511 0.728180 0.434586 5 6 0 2.896367 -0.728654 0.434530 6 6 0 1.854151 -1.415978 -0.072462 7 1 0 1.834639 2.506011 -0.065334 8 1 0 3.762185 1.229409 0.866237 9 1 0 3.761962 -1.230090 0.866099 10 1 0 1.834105 -2.506233 -0.065460 11 6 0 -0.334726 1.475878 -1.148206 12 1 0 -0.380993 2.552029 -1.038678 13 1 0 -1.146450 1.096840 -1.756515 14 6 0 -0.335125 -1.475593 -1.148076 15 1 0 -1.146759 -1.096418 -1.756429 16 1 0 -0.381661 -2.551726 -1.038471 17 16 0 -1.852995 0.000232 0.447064 18 8 0 -3.102378 -0.000507 -0.211460 19 8 0 -1.378784 0.000325 1.773773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485786 0.000000 3 C 2.524200 1.471141 0.000000 4 C 2.872228 2.466815 1.347468 0.000000 5 C 2.466812 2.872234 2.437424 1.456834 0.000000 6 C 1.471140 2.524205 2.831730 2.437422 1.347467 7 H 3.497195 2.187069 1.090462 2.130300 3.440958 8 H 3.960276 3.468361 2.134290 1.089470 2.184038 9 H 3.468359 3.960282 3.394089 2.184040 1.089470 10 H 2.187068 3.497200 3.922045 3.440957 2.130300 11 C 2.490835 1.348712 2.439978 3.674939 4.219595 12 H 3.485048 2.135998 2.687388 4.029760 4.865626 13 H 2.817115 2.162755 3.455920 4.613282 4.947472 14 C 1.348714 2.490843 3.783018 4.219587 3.674929 15 H 2.162770 2.817157 4.260780 4.947498 4.613288 16 H 2.136000 3.485053 4.655577 4.865603 4.029738 17 S 2.886911 2.886982 4.002346 4.804984 4.804984 18 O 3.900243 3.900633 5.157070 6.077420 6.077207 19 O 3.301484 3.301489 3.983176 4.538870 4.538931 6 7 8 9 10 6 C 0.000000 7 H 3.922044 0.000000 8 H 3.394086 2.492584 0.000000 9 H 2.134290 4.305879 2.459499 0.000000 10 H 1.090462 5.012245 4.305877 2.492585 0.000000 11 C 3.783020 2.634375 4.572025 5.306839 4.661907 12 H 4.655590 2.420442 4.748047 5.924245 5.607123 13 H 4.260739 3.705773 5.566965 6.032016 4.972475 14 C 2.439966 4.661907 5.306830 4.572013 2.634357 15 H 3.455912 4.972528 6.032046 5.566962 3.705739 16 H 2.687369 5.607111 5.924218 4.748023 2.420421 17 S 4.002310 4.487776 5.763404 5.763421 4.487733 18 O 5.156555 5.538784 7.056653 7.056357 5.537946 19 O 3.983261 4.470668 5.363193 5.363307 4.470824 11 12 13 14 15 11 C 0.000000 12 H 1.082699 0.000000 13 H 1.082869 1.794099 0.000000 14 C 2.951471 4.029368 2.765114 0.000000 15 H 2.765148 3.796411 2.193258 1.082874 0.000000 16 H 4.029372 5.103755 3.796383 1.082701 1.794090 17 S 2.650954 3.299377 2.560765 2.650746 2.560623 18 O 3.273699 3.821737 2.723421 3.272738 2.722572 19 O 3.435881 3.926406 3.703952 3.435806 3.703918 16 17 18 19 16 H 0.000000 17 S 3.299110 0.000000 18 O 3.820336 1.412308 0.000000 19 O 3.926313 1.408912 2.629055 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8597194 0.6779378 0.6405729 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5992822155 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.396547052605E-02 A.U. after 12 cycles NFock= 11 Conv=0.95D-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=2.58D-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=8.19D-07 Max=7.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.78D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 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 0.000460393 -0.000115541 -0.000813193 2 6 0.000459905 0.000114472 -0.000812547 3 6 0.000254272 -0.000018502 0.000023858 4 6 0.000042608 0.000014157 0.000447377 5 6 0.000042347 -0.000013405 0.000448774 6 6 0.000254539 0.000018486 0.000025062 7 1 0.000012954 -0.000002303 0.000026875 8 1 -0.000018521 -0.000001561 0.000080753 9 1 -0.000018603 0.000001679 0.000081044 10 1 0.000012984 0.000002306 0.000027116 11 6 0.002746962 0.000798442 -0.004216088 12 1 0.000410809 0.000046915 -0.000673566 13 1 0.000123995 0.000013144 -0.000121336 14 6 0.002748400 -0.000800541 -0.004218836 15 1 0.000124060 -0.000013222 -0.000121365 16 1 0.000411015 -0.000047119 -0.000673987 17 16 -0.006432938 0.000002522 0.007727257 18 8 -0.000778469 0.000001163 0.000140269 19 8 -0.000856712 -0.000001091 0.002622532 ------------------------------------------------------------------- Cartesian Forces: Max 0.007727257 RMS 0.001700964 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 = 0.005332355 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 = 2.44264 # 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 0.699222 -0.743200 -0.686314 2 6 0 0.699408 0.743251 -0.686340 3 6 0 1.855452 1.415687 -0.072347 4 6 0 2.896600 0.728273 0.436240 5 6 0 2.896455 -0.728745 0.436188 6 6 0 1.855143 -1.415912 -0.072396 7 1 0 1.835209 2.505939 -0.064289 8 1 0 3.761343 1.229375 0.869841 9 1 0 3.761117 -1.230051 0.869716 10 1 0 1.834675 -2.506161 -0.064405 11 6 0 -0.325154 1.478222 -1.163043 12 1 0 -0.364705 2.555704 -1.066052 13 1 0 -1.141838 1.096158 -1.762327 14 6 0 -0.325549 -1.477943 -1.162923 15 1 0 -1.142145 -1.095738 -1.762242 16 1 0 -0.365366 -2.555411 -1.065861 17 16 0 -1.861315 0.000235 0.457194 18 8 0 -3.104490 -0.000505 -0.210895 19 8 0 -1.381380 0.000322 1.780836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486452 0.000000 3 C 2.524800 1.471595 0.000000 4 C 2.872948 2.467400 1.347289 0.000000 5 C 2.467398 2.872953 2.437393 1.457018 0.000000 6 C 1.471594 2.524805 2.831599 2.437390 1.347288 7 H 3.497754 2.187249 1.090470 2.130064 3.440916 8 H 3.960967 3.468928 2.134210 1.089447 2.184106 9 H 3.468927 3.960971 3.393961 2.184107 1.089447 10 H 2.187248 3.497758 3.921910 3.440914 2.130065 11 C 2.492255 1.348019 2.438969 3.674211 4.219835 12 H 3.486963 2.135768 2.686296 4.028957 4.866158 13 H 2.816122 2.161591 3.455701 4.612809 4.946872 14 C 1.348020 2.492263 3.784073 4.219829 3.674202 15 H 2.161605 2.816162 4.260116 4.946898 4.612816 16 H 2.135769 3.486969 4.657115 4.866139 4.028937 17 S 2.901147 2.901214 4.012265 4.813339 4.813338 18 O 3.904593 3.904979 5.160021 6.079719 6.079506 19 O 3.311881 3.311884 3.989314 4.543013 4.543070 6 7 8 9 10 6 C 0.000000 7 H 3.921910 0.000000 8 H 3.393958 2.492430 0.000000 9 H 2.134210 4.305706 2.459425 0.000000 10 H 1.090470 5.012099 4.305704 2.492431 0.000000 11 C 3.784075 2.632609 4.570996 5.307020 4.663387 12 H 4.657125 2.417773 4.746694 5.924656 5.609193 13 H 4.260077 3.705890 5.566618 6.031406 4.971848 14 C 2.438958 4.663388 5.307013 4.570985 2.632592 15 H 3.455695 4.971897 6.031435 5.566617 3.705861 16 H 2.686278 5.609183 5.924633 4.746672 2.417751 17 S 4.012231 4.496085 5.770212 5.770227 4.496046 18 O 5.159508 5.541153 7.058347 7.058050 5.540318 19 O 3.989395 4.475382 5.365453 5.365560 4.475531 11 12 13 14 15 11 C 0.000000 12 H 1.082562 0.000000 13 H 1.082629 1.794159 0.000000 14 C 2.956165 4.035001 2.766155 0.000000 15 H 2.766186 3.797648 2.191897 1.082633 0.000000 16 H 4.035004 5.111116 3.797622 1.082563 1.794151 17 S 2.677574 3.330246 2.577783 2.677381 2.577646 18 O 3.289062 3.843426 2.731596 3.288115 2.730753 19 O 3.459223 3.958330 3.716482 3.459157 3.716447 16 17 18 19 16 H 0.000000 17 S 3.329998 0.000000 18 O 3.842046 1.411321 0.000000 19 O 3.958250 1.407965 2.633648 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8464896 0.6751422 0.6393074 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2890052707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.468656020229E-02 A.U. after 12 cycles NFock= 11 Conv=0.81D-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=6.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.65D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.92D-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 0.000534873 -0.000089235 -0.000870439 2 6 0.000534431 0.000088247 -0.000869895 3 6 0.000255299 -0.000014972 -0.000011748 4 6 0.000023688 0.000010055 0.000466177 5 6 0.000023468 -0.000009392 0.000467408 6 6 0.000255534 0.000014937 -0.000010653 7 1 0.000012646 -0.000002143 0.000021047 8 1 -0.000021773 -0.000001307 0.000084505 9 1 -0.000021847 0.000001413 0.000084762 10 1 0.000012670 0.000002145 0.000021265 11 6 0.002475403 0.000522438 -0.003885150 12 1 0.000352727 0.000020712 -0.000600804 13 1 0.000128219 -0.000007158 -0.000143067 14 6 0.002476675 -0.000524224 -0.003887483 15 1 0.000128279 0.000007088 -0.000143090 16 1 0.000352911 -0.000020877 -0.000601171 17 16 -0.005760017 0.000002657 0.007058470 18 8 -0.000728985 0.000000861 0.000287627 19 8 -0.001034200 -0.000001244 0.002532238 ------------------------------------------------------------------- Cartesian Forces: Max 0.007058470 RMS 0.001555097 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 = 0.004995979 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 = 2.68689 # 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 0.701519 -0.743460 -0.689873 2 6 0 0.701704 0.743507 -0.689897 3 6 0 1.856534 1.415638 -0.072434 4 6 0 2.896621 0.728351 0.438125 5 6 0 2.896475 -0.728820 0.438078 6 6 0 1.856227 -1.415864 -0.072478 7 1 0 1.835838 2.505875 -0.063434 8 1 0 3.760271 1.229345 0.873969 9 1 0 3.760042 -1.230016 0.873855 10 1 0 1.835305 -2.506097 -0.063539 11 6 0 -0.315767 1.479804 -1.177970 12 1 0 -0.349502 2.558331 -1.092693 13 1 0 -1.136445 1.094686 -1.769418 14 6 0 -0.316156 -1.479532 -1.177858 15 1 0 -1.136751 -1.094268 -1.769335 16 1 0 -0.350155 -2.558047 -1.092518 17 16 0 -1.869427 0.000239 0.467287 18 8 0 -3.106659 -0.000502 -0.209858 19 8 0 -1.384727 0.000318 1.788283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486967 0.000000 3 C 2.525271 1.471956 0.000000 4 C 2.873513 2.467858 1.347150 0.000000 5 C 2.467857 2.873517 2.437376 1.457172 0.000000 6 C 1.471955 2.525275 2.831502 2.437374 1.347150 7 H 3.498182 2.187386 1.090471 2.129886 3.440890 8 H 3.961505 3.469373 2.134151 1.089425 2.184160 9 H 3.469372 3.961508 3.393861 2.184161 1.089425 10 H 2.187386 3.498186 3.921803 3.440889 2.129886 11 C 2.493193 1.347440 2.438282 3.673673 4.219968 12 H 3.488370 2.135618 2.685753 4.028590 4.866722 13 H 2.814660 2.160436 3.455531 4.612274 4.945974 14 C 1.347441 2.493201 3.784780 4.219963 3.673666 15 H 2.160450 2.814697 4.258974 4.945999 4.612281 16 H 2.135619 3.488376 4.658350 4.866707 4.028573 17 S 2.915797 2.915859 4.022119 4.821432 4.821432 18 O 3.909556 3.909938 5.163103 6.081980 6.081767 19 O 3.323685 3.323687 3.996394 4.547845 4.547898 6 7 8 9 10 6 C 0.000000 7 H 3.921802 0.000000 8 H 3.393858 2.492328 0.000000 9 H 2.134150 4.305573 2.459361 0.000000 10 H 1.090471 5.011972 4.305571 2.492329 0.000000 11 C 3.784780 2.631428 4.570259 5.307102 4.664384 12 H 4.658358 2.416161 4.745966 5.925136 5.610790 13 H 4.258938 3.706252 5.566279 6.030483 4.970610 14 C 2.438271 4.664386 5.307096 4.570249 2.631412 15 H 3.455526 4.970655 6.030511 5.566279 3.706227 16 H 2.685737 5.610783 5.925117 4.745946 2.416140 17 S 4.022088 4.504316 5.776642 5.776656 4.504280 18 O 5.162592 5.543613 7.059883 7.059584 5.542782 19 O 3.996471 4.480927 5.368192 5.368291 4.481068 11 12 13 14 15 11 C 0.000000 12 H 1.082418 0.000000 13 H 1.082424 1.794295 0.000000 14 C 2.959337 4.038899 2.765758 0.000000 15 H 2.765787 3.797247 2.188954 1.082427 0.000000 16 H 4.038902 5.116378 3.797223 1.082420 1.794286 17 S 2.703673 3.359694 2.595752 2.703494 2.595619 18 O 3.304184 3.863799 2.741060 3.303250 2.740224 19 O 3.482845 3.989379 3.730485 3.482785 3.730449 16 17 18 19 16 H 0.000000 17 S 3.359465 0.000000 18 O 3.862439 1.410415 0.000000 19 O 3.989308 1.407112 2.637730 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8334771 0.6722697 0.6380661 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9795969499 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.534463817309E-02 A.U. after 12 cycles NFock= 11 Conv=0.62D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.20D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.58D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.62D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=6.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.59D-07 Max=1.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.73D-08 Max=5.36D-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 0.000595368 -0.000068795 -0.000918822 2 6 0.000594978 0.000067907 -0.000918376 3 6 0.000257688 -0.000008946 -0.000049927 4 6 0.000001182 0.000007731 0.000482266 5 6 0.000000998 -0.000007154 0.000483348 6 6 0.000257889 0.000008898 -0.000048942 7 1 0.000013018 -0.000001713 0.000014511 8 1 -0.000025210 -0.000001253 0.000087852 9 1 -0.000025276 0.000001348 0.000088074 10 1 0.000013037 0.000001713 0.000014706 11 6 0.002215118 0.000297973 -0.003548411 12 1 0.000298294 0.000001445 -0.000529263 13 1 0.000128799 -0.000023848 -0.000156723 14 6 0.002216239 -0.000299486 -0.003550351 15 1 0.000128854 0.000023785 -0.000156743 16 1 0.000298453 -0.000001578 -0.000529571 17 16 -0.005096871 0.000002761 0.006387740 18 8 -0.000683496 0.000000591 0.000417491 19 8 -0.001189064 -0.000001379 0.002431141 ------------------------------------------------------------------- Cartesian Forces: Max 0.006387740 RMS 0.001412908 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 = 0.004632859 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 = 2.93114 # 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 0.704284 -0.743657 -0.693972 2 6 0 0.704467 0.743701 -0.693995 3 6 0 1.857727 1.415617 -0.072708 4 6 0 2.896547 0.728418 0.440266 5 6 0 2.896400 -0.728885 0.440224 6 6 0 1.857420 -1.415843 -0.072748 7 1 0 1.836568 2.505832 -0.062850 8 1 0 3.758928 1.229314 0.878679 9 1 0 3.758696 -1.229981 0.878576 10 1 0 1.836037 -2.506054 -0.062946 11 6 0 -0.306575 1.480693 -1.192916 12 1 0 -0.335438 2.560011 -1.118425 13 1 0 -1.130368 1.092461 -1.777648 14 6 0 -0.306961 -1.480427 -1.192812 15 1 0 -1.130672 -1.092046 -1.777566 16 1 0 -0.336084 -2.559736 -1.118264 17 16 0 -1.877278 0.000244 0.477297 18 8 0 -3.108897 -0.000501 -0.208320 19 8 0 -1.388878 0.000313 1.796122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487358 0.000000 3 C 2.525641 1.472235 0.000000 4 C 2.873938 2.468197 1.347045 0.000000 5 C 2.468196 2.873940 2.437382 1.457304 0.000000 6 C 1.472235 2.525644 2.831459 2.437380 1.347045 7 H 3.498509 2.187488 1.090465 2.129761 3.440890 8 H 3.961905 3.469705 2.134107 1.089405 2.184203 9 H 3.469705 3.961908 3.393791 2.184204 1.089405 10 H 2.187488 3.498512 3.921743 3.440889 2.129761 11 C 2.493695 1.346954 2.437889 3.673308 4.220004 12 H 3.489328 2.135539 2.685728 4.028644 4.867341 13 H 2.812763 2.159296 3.455425 4.611693 4.944808 14 C 1.346955 2.493702 3.785178 4.220000 3.673301 15 H 2.159309 2.812797 4.257398 4.944832 4.611701 16 H 2.135540 3.489333 4.659337 4.867328 4.028629 17 S 2.930823 2.930880 4.031879 4.829183 4.829183 18 O 3.915162 3.915541 5.166346 6.084188 6.083975 19 O 3.336973 3.336974 4.004504 4.553388 4.553438 6 7 8 9 10 6 C 0.000000 7 H 3.921743 0.000000 8 H 3.393788 2.492277 0.000000 9 H 2.134107 4.305480 2.459295 0.000000 10 H 1.090466 5.011887 4.305478 2.492277 0.000000 11 C 3.785178 2.630784 4.569794 5.307096 4.664951 12 H 4.659343 2.415530 4.745842 5.925706 5.611983 13 H 4.257364 3.706867 5.565970 6.029280 4.968810 14 C 2.437880 4.664954 5.307092 4.569785 2.630769 15 H 3.455422 4.968852 6.029307 5.565972 3.706846 16 H 2.685714 5.611978 5.925690 4.745824 2.415510 17 S 4.031851 4.512470 5.782607 5.782619 4.512439 18 O 5.165838 5.546215 7.061235 7.060935 5.545386 19 O 4.004575 4.487417 5.371410 5.371501 4.487548 11 12 13 14 15 11 C 0.000000 12 H 1.082271 0.000000 13 H 1.082252 1.794489 0.000000 14 C 2.961120 4.041223 2.764016 0.000000 15 H 2.764043 3.795311 2.184507 1.082256 0.000000 16 H 4.041226 5.119747 3.795289 1.082272 1.794481 17 S 2.729185 3.387626 2.614497 2.729020 2.614369 18 O 3.319092 3.882858 2.751715 3.318170 2.750886 19 O 3.506744 4.019499 3.745858 3.506688 3.745819 16 17 18 19 16 H 0.000000 17 S 3.387416 0.000000 18 O 3.881517 1.409595 0.000000 19 O 4.019437 1.406355 2.641261 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8206625 0.6693304 0.6368460 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6708227756 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.594305061406E-02 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.22D-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= 38 RMS=4.56D-08 Max=5.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.86D-09 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-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 0.000639656 -0.000053113 -0.000954957 2 6 0.000639311 0.000052322 -0.000954607 3 6 0.000261008 -0.000002636 -0.000090118 4 6 -0.000023530 0.000006625 0.000495160 5 6 -0.000023688 -0.000006128 0.000496101 6 6 0.000261168 0.000002585 -0.000089244 7 1 0.000014050 -0.000001181 0.000007319 8 1 -0.000028740 -0.000001327 0.000090592 9 1 -0.000028796 0.000001412 0.000090784 10 1 0.000014063 0.000001181 0.000007491 11 6 0.001973275 0.000127318 -0.003217072 12 1 0.000249776 -0.000011438 -0.000461795 13 1 0.000126341 -0.000035900 -0.000163238 14 6 0.001974241 -0.000128589 -0.003218646 15 1 0.000126392 0.000035840 -0.000163254 16 1 0.000249912 0.000011334 -0.000462047 17 16 -0.004464470 0.000002852 0.005737852 18 8 -0.000642187 0.000000347 0.000526551 19 8 -0.001317782 -0.000001504 0.002323127 ------------------------------------------------------------------- Cartesian Forces: Max 0.005737852 RMS 0.001278437 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 = 0.004246122 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 = 3.17539 # 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 0.707504 -0.743806 -0.698629 2 6 0 0.707685 0.743846 -0.698650 3 6 0 1.859046 1.415626 -0.073213 4 6 0 2.896352 0.728478 0.442682 5 6 0 2.896204 -0.728942 0.442644 6 6 0 1.858740 -1.415852 -0.073249 7 1 0 1.837450 2.505816 -0.062635 8 1 0 3.757273 1.229279 0.884020 9 1 0 3.757038 -1.229942 0.883927 10 1 0 1.836919 -2.506039 -0.062721 11 6 0 -0.297586 1.480986 -1.207805 12 1 0 -0.322496 2.560885 -1.143112 13 1 0 -1.123716 1.089594 -1.786846 14 6 0 -0.297967 -1.480726 -1.207708 15 1 0 -1.124018 -1.089181 -1.786765 16 1 0 -0.323135 -2.560617 -1.142964 17 16 0 -1.884818 0.000249 0.487176 18 8 0 -3.111213 -0.000500 -0.206268 19 8 0 -1.393870 0.000307 1.804352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487652 0.000000 3 C 2.525934 1.472444 0.000000 4 C 2.874241 2.468428 1.346968 0.000000 5 C 2.468428 2.874244 2.437413 1.457420 0.000000 6 C 1.472444 2.525936 2.831478 2.437411 1.346968 7 H 3.498758 2.187561 1.090455 2.129683 3.440920 8 H 3.962188 3.469939 2.134077 1.089388 2.184235 9 H 3.469938 3.962190 3.393748 2.184236 1.089388 10 H 2.187561 3.498761 3.921741 3.440919 2.129683 11 C 2.493825 1.346545 2.437751 3.673093 4.219960 12 H 3.489906 2.135520 2.686154 4.029074 4.868020 13 H 2.810505 2.158180 3.455388 4.611089 4.943426 14 C 1.346545 2.493832 3.785319 4.219957 3.673087 15 H 2.158193 2.810537 4.255466 4.943449 4.611098 16 H 2.135522 3.489911 4.660128 4.868009 4.029061 17 S 2.946165 2.946217 4.041516 4.836516 4.836515 18 O 3.921419 3.921795 5.169777 6.086327 6.086114 19 O 3.351775 3.351776 4.013706 4.559646 4.559691 6 7 8 9 10 6 C 0.000000 7 H 3.921741 0.000000 8 H 3.393746 2.492272 0.000000 9 H 2.134077 4.305426 2.459222 0.000000 10 H 1.090456 5.011855 4.305424 2.492272 0.000000 11 C 3.785318 2.630602 4.569569 5.307019 4.665158 12 H 4.660132 2.415746 4.746256 5.926369 5.612845 13 H 4.255434 3.707708 5.565707 6.027856 4.966542 14 C 2.437743 4.665160 5.307016 4.569562 2.630589 15 H 3.455387 4.966580 6.027881 5.565709 3.707690 16 H 2.686142 5.612841 5.926357 4.746240 2.415727 17 S 4.041491 4.520558 5.788022 5.788033 4.520531 18 O 5.169270 5.549011 7.062378 7.062077 5.548184 19 O 4.013772 4.494957 5.375096 5.375179 4.495078 11 12 13 14 15 11 C 0.000000 12 H 1.082121 0.000000 13 H 1.082113 1.794727 0.000000 14 C 2.961712 4.042202 2.761124 0.000000 15 H 2.761149 3.792058 2.178775 1.082116 0.000000 16 H 4.042204 5.121502 3.792038 1.082123 1.794719 17 S 2.754061 3.414022 2.633843 2.753910 2.633720 18 O 3.333824 3.900682 2.763454 3.332913 2.762632 19 O 3.530912 4.048697 3.762477 3.530860 3.762436 16 17 18 19 16 H 0.000000 17 S 3.413832 0.000000 18 O 3.899356 1.408868 0.000000 19 O 4.048639 1.405697 2.644214 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8080231 0.6663370 0.6356431 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3624056366 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.648629684054E-02 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-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= 38 RMS=4.42D-08 Max=4.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.69D-09 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.89D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000667030 -0.000041173 -0.000976849 2 6 0.000666736 0.000040481 -0.000976585 3 6 0.000264612 0.000002407 -0.000130831 4 6 -0.000048978 0.000006315 0.000504039 5 6 -0.000049114 -0.000005887 0.000504851 6 6 0.000264736 -0.000002456 -0.000130062 7 1 0.000015626 -0.000000676 -0.000000294 8 1 -0.000032225 -0.000001469 0.000092495 9 1 -0.000032275 0.000001543 0.000092658 10 1 0.000015633 0.000000676 -0.000000143 11 6 0.001754170 0.000007736 -0.002899699 12 1 0.000208337 -0.000018954 -0.000400183 13 1 0.000121583 -0.000043026 -0.000163859 14 6 0.001754985 -0.000008798 -0.002900936 15 1 0.000121628 0.000042970 -0.000163869 16 1 0.000208451 0.000018871 -0.000400386 17 16 -0.003877884 0.000002933 0.005125723 18 8 -0.000604487 0.000000122 0.000613015 19 8 -0.001418564 -0.000001616 0.002210915 ------------------------------------------------------------------- Cartesian Forces: Max 0.005125723 RMS 0.001154222 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 = 0.003855494 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 = 3.41963 # 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 0.711148 -0.743916 -0.703841 2 6 0 0.711327 0.743953 -0.703861 3 6 0 1.860505 1.415665 -0.073990 4 6 0 2.896011 0.728531 0.445383 5 6 0 2.895863 -0.728994 0.445350 6 6 0 1.860200 -1.415891 -0.074023 7 1 0 1.838532 2.505828 -0.062884 8 1 0 3.755272 1.229241 0.890013 9 1 0 3.755035 -1.229900 0.889930 10 1 0 1.838002 -2.506051 -0.062962 11 6 0 -0.288795 1.480807 -1.222563 12 1 0 -0.310590 2.561115 -1.166661 13 1 0 -1.116605 1.086249 -1.796827 14 6 0 -0.289172 -1.480552 -1.222472 15 1 0 -1.116906 -1.085838 -1.796746 16 1 0 -0.311224 -2.560854 -1.166524 17 16 0 -1.892009 0.000255 0.496882 18 8 0 -3.113612 -0.000500 -0.203703 19 8 0 -1.399717 0.000301 1.812962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487869 0.000000 3 C 2.526167 1.472597 0.000000 4 C 2.874447 2.468571 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 H 3.498951 2.187612 1.090442 2.129644 3.440977 8 H 3.962375 3.470092 2.134057 1.089374 2.184260 9 H 3.470092 3.962376 3.393729 2.184261 1.089374 10 H 2.187611 3.498953 3.921795 3.440976 2.129644 11 C 2.493662 1.346198 2.437817 3.673004 4.219858 12 H 3.490184 2.135551 2.686939 4.029807 4.868752 13 H 2.807989 2.157100 3.455412 4.610484 4.941899 14 C 1.346199 2.493668 3.785260 4.219856 3.672999 15 H 2.157112 2.808019 4.253278 4.941921 4.610493 16 H 2.135553 3.490189 4.660766 4.868743 4.029797 17 S 2.961748 2.961795 4.051005 4.843364 4.843365 18 O 3.928307 3.928680 5.173412 6.088380 6.088166 19 O 3.368072 3.368074 4.024039 4.566605 4.566645 6 7 8 9 10 6 C 0.000000 7 H 3.921795 0.000000 8 H 3.393728 2.492305 0.000000 9 H 2.134057 4.305404 2.459140 0.000000 10 H 1.090442 5.011879 4.305402 2.492305 0.000000 11 C 3.785259 2.630788 4.569545 5.306894 4.665080 12 H 4.660769 2.416631 4.747109 5.927114 5.613446 13 H 4.253249 3.708720 5.565497 6.026284 4.963931 14 C 2.437810 4.665082 5.306892 4.569539 2.630776 15 H 3.455411 4.963966 6.026308 5.565500 3.708704 16 H 2.686928 5.613443 5.927104 4.747095 2.416614 17 S 4.050985 4.528595 5.792818 5.792830 4.528573 18 O 5.172906 5.552048 7.063289 7.062986 5.551222 19 O 4.024099 4.503634 5.379224 5.379299 4.503744 11 12 13 14 15 11 C 0.000000 12 H 1.081973 0.000000 13 H 1.082001 1.794993 0.000000 14 C 2.961359 4.042109 2.757353 0.000000 15 H 2.757376 3.787799 2.172087 1.082004 0.000000 16 H 4.042112 5.121970 3.787781 1.081975 1.794986 17 S 2.778276 3.438934 2.653627 2.778138 2.653509 18 O 3.348423 3.917409 2.776167 3.347522 2.775352 19 O 3.555342 4.077024 3.780213 3.555291 3.780168 16 17 18 19 16 H 0.000000 17 S 3.438762 0.000000 18 O 3.916097 1.408238 0.000000 19 O 4.076968 1.405140 2.646578 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7955351 0.6633035 0.6344530 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0540622926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.697938809873E-02 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.47D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.33D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.14D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.51D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.28D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.49D-09 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000678359 -0.000032108 -0.000983962 2 6 0.000678118 0.000031517 -0.000983775 3 6 0.000267773 0.000005398 -0.000169874 4 6 -0.000073689 0.000006508 0.000507948 5 6 -0.000073805 -0.000006141 0.000508641 6 6 0.000267863 -0.000005444 -0.000169197 7 1 0.000017550 -0.000000281 -0.000007929 8 1 -0.000035500 -0.000001635 0.000093340 9 1 -0.000035544 0.000001701 0.000093476 10 1 0.000017553 0.000000281 -0.000007800 11 6 0.001559628 -0.000067442 -0.002602464 12 1 0.000174164 -0.000022317 -0.000345307 13 1 0.000115227 -0.000045635 -0.000160020 14 6 0.001560295 0.000066554 -0.002603398 15 1 0.000115263 0.000045585 -0.000160024 16 1 0.000174257 0.000022250 -0.000345462 17 16 -0.003346939 0.000003006 0.004562910 18 8 -0.000569402 -0.000000080 0.000676413 19 8 -0.001491171 -0.000001715 0.002096484 ------------------------------------------------------------------- Cartesian Forces: Max 0.004562910 RMS 0.001041581 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 = 0.003484320 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 = 3.66388 # 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 0.715172 -0.743997 -0.709582 2 6 0 0.715350 0.744032 -0.709601 3 6 0 1.862111 1.415726 -0.075073 4 6 0 2.895509 0.728579 0.448368 5 6 0 2.895360 -0.729040 0.448338 6 6 0 1.861807 -1.415953 -0.075101 7 1 0 1.839857 2.505865 -0.063680 8 1 0 3.752905 1.229199 0.896655 9 1 0 3.752666 -1.229854 0.896582 10 1 0 1.839327 -2.506088 -0.063749 11 6 0 -0.280193 1.480286 -1.237122 12 1 0 -0.299592 2.560872 -1.189027 13 1 0 -1.109150 1.082620 -1.807407 14 6 0 -0.280567 -1.480036 -1.237036 15 1 0 -1.109449 -1.082212 -1.807325 16 1 0 -0.300220 -2.560617 -1.188899 17 16 0 -1.898824 0.000262 0.506383 18 8 0 -3.116091 -0.000501 -0.200646 19 8 0 -1.406413 0.000293 1.821930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488029 0.000000 3 C 2.526357 1.472705 0.000000 4 C 2.874578 2.468648 1.346875 0.000000 5 C 2.468648 2.874579 2.437536 1.457619 0.000000 6 C 1.472705 2.526358 2.831679 2.437535 1.346874 7 H 3.499102 2.187644 1.090426 2.129633 3.441055 8 H 3.962490 3.470185 2.134045 1.089362 2.184278 9 H 3.470185 3.962491 3.393730 2.184279 1.089362 10 H 2.187644 3.499103 3.921896 3.441054 2.129633 11 C 2.493289 1.345904 2.438031 3.673013 4.219720 12 H 3.490240 2.135618 2.687976 4.030760 4.869518 13 H 2.805334 2.156066 3.455479 4.609898 4.940303 14 C 1.345904 2.493294 3.785059 4.219719 3.673009 15 H 2.156077 2.805362 4.250948 4.940324 4.609907 16 H 2.135620 3.490245 4.661286 4.869511 4.030751 17 S 2.977494 2.977536 4.060329 4.849685 4.849686 18 O 3.935783 3.936154 5.177255 6.090330 6.090115 19 O 3.385801 3.385806 4.035508 4.574233 4.574269 6 7 8 9 10 6 C 0.000000 7 H 3.921896 0.000000 8 H 3.393728 2.492363 0.000000 9 H 2.134045 4.305408 2.459053 0.000000 10 H 1.090426 5.011953 4.305407 2.492363 0.000000 11 C 3.785057 2.631234 4.569675 5.306742 4.664799 12 H 4.661288 2.417989 4.748279 5.927913 5.613850 13 H 4.250921 3.709832 5.565341 6.024644 4.961117 14 C 2.438025 4.664802 5.306740 4.569670 2.631223 15 H 3.455480 4.961149 6.024667 5.565345 3.709819 16 H 2.687966 5.613848 5.927906 4.748267 2.417974 17 S 4.060312 4.536602 5.796951 5.796963 4.536587 18 O 5.176750 5.555363 7.063947 7.063642 5.554537 19 O 4.035560 4.513501 5.383764 5.383830 4.513598 11 12 13 14 15 11 C 0.000000 12 H 1.081830 0.000000 13 H 1.081911 1.795274 0.000000 14 C 2.960323 4.041238 2.753013 0.000000 15 H 2.753034 3.782886 2.164832 1.081914 0.000000 16 H 4.041241 5.121489 3.782868 1.081831 1.795267 17 S 2.801830 3.462468 2.673707 2.801705 2.673595 18 O 3.362935 3.933218 2.789739 3.362042 2.788930 19 O 3.580022 4.104569 3.798932 3.579969 3.798881 16 17 18 19 16 H 0.000000 17 S 3.462314 0.000000 18 O 3.931917 1.407704 0.000000 19 O 4.104511 1.404682 2.648361 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7831768 0.6602442 0.6332707 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7455600096 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.742740328030E-02 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.48D-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 0.000675752 -0.000025207 -0.000977032 2 6 0.000675559 0.000024707 -0.000976914 3 6 0.000269786 0.000006230 -0.000204794 4 6 -0.000096292 0.000007040 0.000506013 5 6 -0.000096390 -0.000006725 0.000506595 6 6 0.000269846 -0.000006270 -0.000204203 7 1 0.000019578 -0.000000040 -0.000015096 8 1 -0.000038394 -0.000001801 0.000092978 9 1 -0.000038431 0.000001859 0.000093092 10 1 0.000019577 0.000000039 -0.000014984 11 6 0.001389453 -0.000107317 -0.002329385 12 1 0.000146717 -0.000022735 -0.000297369 13 1 0.000107921 -0.000044628 -0.000153159 14 6 0.001389972 0.000106578 -0.002330047 15 1 0.000107949 0.000044582 -0.000153158 16 1 0.000146789 0.000022680 -0.000297482 17 16 -0.002876893 0.000003074 0.004056185 18 8 -0.000535802 -0.000000265 0.000717420 19 8 -0.001536699 -0.000001801 0.001981340 ------------------------------------------------------------------- Cartesian Forces: Max 0.004056185 RMS 0.000940878 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 = 0.003157849 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 = 3.90814 # 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 0.719525 -0.744057 -0.715812 2 6 0 0.719702 0.744089 -0.715830 3 6 0 1.863866 1.415803 -0.076477 4 6 0 2.894835 0.728623 0.451621 5 6 0 2.894686 -0.729082 0.451594 6 6 0 1.863562 -1.416030 -0.076502 7 1 0 1.841457 2.505922 -0.065075 8 1 0 3.750165 1.229156 0.903911 9 1 0 3.749924 -1.229808 0.903845 10 1 0 1.840927 -2.506145 -0.065136 11 6 0 -0.271763 1.479551 -1.251431 12 1 0 -0.289346 2.560315 -1.210203 13 1 0 -1.101450 1.078900 -1.818420 14 6 0 -0.272134 -1.479306 -1.251349 15 1 0 -1.101747 -1.078495 -1.818337 16 1 0 -0.289970 -2.560064 -1.210082 17 16 0 -1.905255 0.000269 0.515663 18 8 0 -3.118644 -0.000503 -0.197135 19 8 0 -1.413927 0.000284 1.831229 --------------------------------------------------------------------- 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 2.468680 1.346848 0.000000 5 C 2.468680 2.874659 2.437617 1.457704 0.000000 6 C 1.472781 2.526513 2.831833 2.437616 1.346848 7 H 3.499222 2.187663 1.090409 2.129641 3.441146 8 H 3.962556 3.470238 2.134039 1.089353 2.184292 9 H 3.470238 3.962557 3.393744 2.184292 1.089353 10 H 2.187663 3.499223 3.922031 3.441146 2.129641 11 C 2.492785 1.345652 2.438339 3.673095 4.219568 12 H 3.490146 2.135710 2.689156 4.031843 4.870293 13 H 2.802654 2.155087 3.455571 4.609346 4.938710 14 C 1.345652 2.492790 3.784769 4.219567 3.673091 15 H 2.155098 2.802679 4.248583 4.938730 4.609355 16 H 2.135712 3.490151 4.661715 4.870288 4.031836 17 S 2.993330 2.993366 4.069476 4.855457 4.855459 18 O 3.943786 3.944156 5.181302 6.092162 6.091947 19 O 3.404861 3.404868 4.048082 4.582491 4.582522 6 7 8 9 10 6 C 0.000000 7 H 3.922031 0.000000 8 H 3.393743 2.492435 0.000000 9 H 2.134038 4.305430 2.458964 0.000000 10 H 1.090409 5.012067 4.305429 2.492435 0.000000 11 C 3.784767 2.631839 4.569913 5.306582 4.664390 12 H 4.661717 2.419627 4.749643 5.928737 5.614112 13 H 4.248558 3.710972 5.565234 6.023013 4.958238 14 C 2.438333 4.664392 5.306581 4.569908 2.631829 15 H 3.455572 4.958268 6.023034 5.565239 3.710961 16 H 2.689148 5.614111 5.928731 4.749633 2.419613 17 S 4.069465 4.544601 5.800403 5.800415 4.544592 18 O 5.180796 5.558975 7.064340 7.064034 5.558148 19 O 4.048125 4.524568 5.388682 5.388740 4.524650 11 12 13 14 15 11 C 0.000000 12 H 1.081692 0.000000 13 H 1.081840 1.795559 0.000000 14 C 2.958857 4.039866 2.748408 0.000000 15 H 2.748428 3.777665 2.157394 1.081843 0.000000 16 H 4.039868 5.120379 3.777649 1.081693 1.795552 17 S 2.824746 3.484768 2.693973 2.824633 2.693866 18 O 3.377400 3.948293 2.804059 3.376514 2.803255 19 O 3.604936 4.131434 3.818506 3.604880 3.818449 16 17 18 19 16 H 0.000000 17 S 3.484630 0.000000 18 O 3.947001 1.407265 0.000000 19 O 4.131372 1.404321 2.649589 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7709318 0.6571724 0.6320917 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4367741512 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.783520578989E-02 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-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 0.000661998 -0.000019926 -0.000957679 2 6 0.000661854 0.000019509 -0.000957622 3 6 0.000270051 0.000005265 -0.000233430 4 6 -0.000115638 0.000007797 0.000497684 5 6 -0.000115721 -0.000007523 0.000498171 6 6 0.000270085 -0.000005298 -0.000232915 7 1 0.000021462 0.000000033 -0.000021322 8 1 -0.000040748 -0.000001954 0.000091354 9 1 -0.000040781 0.000002005 0.000091447 10 1 0.000021459 -0.000000035 -0.000021226 11 6 0.001242066 -0.000121739 -0.002082610 12 1 0.000125029 -0.000021277 -0.000256117 13 1 0.000100232 -0.000041149 -0.000144554 14 6 0.001242443 0.000121125 -0.002083032 15 1 0.000100250 0.000041107 -0.000144545 16 1 0.000125082 0.000021230 -0.000256194 17 16 -0.002469189 0.000003139 0.003608247 18 8 -0.000502666 -0.000000432 0.000737592 19 8 -0.001557267 -0.000001877 0.001866752 ------------------------------------------------------------------- Cartesian Forces: Max 0.003608247 RMS 0.000851771 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 = 0.002902208 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 = 4.15240 # 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 0.724153 -0.744102 -0.722473 2 6 0 0.724329 0.744130 -0.722491 3 6 0 1.865763 1.415887 -0.078203 4 6 0 2.893989 0.728662 0.455112 5 6 0 2.893840 -0.729119 0.455089 6 6 0 1.865459 -1.416114 -0.078225 7 1 0 1.843342 2.505993 -0.067082 8 1 0 3.747063 1.229115 0.911714 9 1 0 3.746820 -1.229762 0.911656 10 1 0 1.842812 -2.506216 -0.067135 11 6 0 -0.263486 1.478710 -1.265455 12 1 0 -0.279700 2.559578 -1.230223 13 1 0 -1.093586 1.075254 -1.829732 14 6 0 -0.263855 -1.478468 -1.265375 15 1 0 -1.093883 -1.074852 -1.829647 16 1 0 -0.280321 -2.559332 -1.230107 17 16 0 -1.911309 0.000278 0.524717 18 8 0 -3.121256 -0.000505 -0.193225 19 8 0 -1.422209 0.000274 1.840823 --------------------------------------------------------------------- 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 1.472833 2.526641 2.832001 2.437701 1.346830 7 H 3.499319 2.187672 1.090393 2.129660 3.441243 8 H 3.962592 3.470268 2.134036 1.089345 2.184302 9 H 3.470268 3.962593 3.393767 2.184303 1.089345 10 H 2.187672 3.499321 3.922185 3.441243 2.129660 11 C 2.492219 1.345435 2.438692 3.673224 4.219418 12 H 3.489961 2.135817 2.690389 4.032978 4.871053 13 H 2.800045 2.154168 3.455667 4.608839 4.937178 14 C 1.345435 2.492223 3.784434 4.219417 3.673221 15 H 2.154179 2.800069 4.246274 4.937197 4.608848 16 H 2.135819 3.489966 4.662073 4.871049 4.032972 17 S 3.009193 3.009225 4.078448 4.860688 4.860692 18 O 3.952241 3.952610 5.185534 6.093866 6.093649 19 O 3.425120 3.425131 4.061697 4.591330 4.591355 6 7 8 9 10 6 C 0.000000 7 H 3.922185 0.000000 8 H 3.393766 2.492511 0.000000 9 H 2.134036 4.305464 2.458877 0.000000 10 H 1.090393 5.012208 4.305463 2.492511 0.000000 11 C 3.784433 2.632515 4.570216 5.306429 4.663914 12 H 4.662074 2.421380 4.751089 5.929554 5.614276 13 H 4.246250 3.712075 5.565167 6.021448 4.955412 14 C 2.438687 4.663916 5.306429 4.570211 2.632506 15 H 3.455669 4.955439 6.021469 5.565173 3.712065 16 H 2.690382 5.614275 5.929549 4.751081 2.421367 17 S 4.078442 4.552608 5.803187 5.803201 4.552606 18 O 5.185027 5.562884 7.064465 7.064156 5.562055 19 O 4.061731 4.536799 5.393947 5.393996 4.536866 11 12 13 14 15 11 C 0.000000 12 H 1.081563 0.000000 13 H 1.081781 1.795839 0.000000 14 C 2.957178 4.038230 2.743802 0.000000 15 H 2.743820 3.772437 2.150106 1.081784 0.000000 16 H 4.038232 5.118909 3.772422 1.081564 1.795832 17 S 2.847069 3.505992 2.714346 2.846968 2.714244 18 O 3.391844 3.962806 2.819017 3.390962 2.818216 19 O 3.630066 4.157726 3.838821 3.630004 3.838756 16 17 18 19 16 H 0.000000 17 S 3.505871 0.000000 18 O 3.961518 1.406916 0.000000 19 O 4.157656 1.404049 2.650304 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7587914 0.6540993 0.6309116 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1277205007 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.820727601206E-02 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-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 0.000640034 -0.000015871 -0.000927998 2 6 0.000639931 0.000015525 -0.000927996 3 6 0.000268137 0.000003090 -0.000254321 4 6 -0.000130897 0.000008690 0.000482903 5 6 -0.000130966 -0.000008451 0.000483307 6 6 0.000268146 -0.000003116 -0.000253871 7 1 0.000022996 -0.000000048 -0.000026257 8 1 -0.000042438 -0.000002088 0.000088510 9 1 -0.000042465 0.000002134 0.000088585 10 1 0.000022990 0.000000047 -0.000026176 11 6 0.001115132 -0.000119824 -0.001862713 12 1 0.000107986 -0.000018817 -0.000221044 13 1 0.000092611 -0.000036309 -0.000135218 14 6 0.001115374 0.000119315 -0.001862928 15 1 0.000092621 0.000036273 -0.000135202 16 1 0.000108020 0.000018778 -0.000221089 17 16 -0.002122263 0.000003203 0.003218490 18 8 -0.000469226 -0.000000585 0.000739138 19 8 -0.001555723 -0.000001944 0.001753881 ------------------------------------------------------------------- Cartesian Forces: Max 0.003218490 RMS 0.000773440 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 = 0.002746639 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 = 4.39667 # 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 0.729003 -0.744135 -0.729501 2 6 0 0.729178 0.744161 -0.729519 3 6 0 1.867791 1.415971 -0.080232 4 6 0 2.892982 0.728697 0.458800 5 6 0 2.892832 -0.729152 0.458779 6 6 0 1.867487 -1.416199 -0.080251 7 1 0 1.845507 2.506071 -0.069670 8 1 0 3.743627 1.229076 0.919976 9 1 0 3.743382 -1.229720 0.919925 10 1 0 1.844976 -2.506294 -0.069716 11 6 0 -0.255340 1.477845 -1.279179 12 1 0 -0.270518 2.558765 -1.249155 13 1 0 -1.085616 1.071804 -1.841242 14 6 0 -0.255707 -1.477607 -1.279099 15 1 0 -1.085913 -1.071404 -1.841156 16 1 0 -0.271136 -2.558523 -1.249041 17 16 0 -1.917013 0.000287 0.533558 18 8 0 -3.123905 -0.000509 -0.188984 19 8 0 -1.431192 0.000262 1.850675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488296 0.000000 3 C 2.526746 1.472869 0.000000 4 C 2.874734 2.468681 1.346818 0.000000 5 C 2.468682 2.874735 2.437785 1.457848 0.000000 6 C 1.472869 2.526747 2.832170 2.437784 1.346817 7 H 3.499399 2.187674 1.090378 2.129681 3.441339 8 H 3.962612 3.470285 2.134035 1.089339 2.184310 9 H 3.470285 3.962612 3.393794 2.184311 1.089339 10 H 2.187674 3.499401 3.922346 3.441338 2.129681 11 C 2.491640 1.345249 2.439054 3.673380 4.219279 12 H 3.489732 2.135931 2.691602 4.034103 4.871777 13 H 2.797578 2.153313 3.455752 4.608380 4.935746 14 C 1.345248 2.491644 3.784088 4.219279 3.673378 15 H 2.153323 2.797601 4.244085 4.935764 4.608389 16 H 2.135932 3.489736 4.662374 4.871774 4.034098 17 S 3.025043 3.025069 4.087254 4.865411 4.865417 18 O 3.961066 3.961435 5.189921 6.095433 6.095215 19 O 3.446429 3.446446 4.076263 4.600697 4.600717 6 7 8 9 10 6 C 0.000000 7 H 3.922345 0.000000 8 H 3.393793 2.492584 0.000000 9 H 2.134035 4.305503 2.458796 0.000000 10 H 1.090379 5.012365 4.305503 2.492584 0.000000 11 C 3.784087 2.633195 4.570547 5.306293 4.663421 12 H 4.662375 2.423123 4.752532 5.930339 5.614376 13 H 4.244063 3.713096 5.565129 6.019990 4.952723 14 C 2.439050 4.663423 5.306292 4.570544 2.633187 15 H 3.455755 4.952748 6.020010 5.565134 3.713088 16 H 2.691596 5.614376 5.930335 4.752525 2.423111 17 S 4.087253 4.560635 5.805350 5.805366 4.560642 18 O 5.189412 5.567068 7.064324 7.064013 5.566235 19 O 4.076287 4.550116 5.399531 5.399571 4.550165 11 12 13 14 15 11 C 0.000000 12 H 1.081443 0.000000 13 H 1.081732 1.796109 0.000000 14 C 2.955452 4.036510 2.739388 0.000000 15 H 2.739405 3.767421 2.143208 1.081735 0.000000 16 H 4.036512 5.117288 3.767407 1.081444 1.796103 17 S 2.868859 3.526304 2.734785 2.868769 2.734688 18 O 3.406278 3.976892 2.834508 3.405397 2.833708 19 O 3.655388 4.183544 3.859777 3.655318 3.859702 16 17 18 19 16 H 0.000000 17 S 3.526200 0.000000 18 O 3.975607 1.406648 0.000000 19 O 4.183462 1.403858 2.650564 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7467537 0.6510332 0.6297271 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8185412621 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.854762435949E-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=1.18D-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 0.000612512 -0.000012758 -0.000890244 2 6 0.000612451 0.000012478 -0.000890288 3 6 0.000263805 0.000000316 -0.000266932 4 6 -0.000141587 0.000009614 0.000462138 5 6 -0.000141646 -0.000009404 0.000462470 6 6 0.000263797 -0.000000335 -0.000266540 7 1 0.000024038 -0.000000250 -0.000029722 8 1 -0.000043388 -0.000002200 0.000084587 9 1 -0.000043411 0.000002240 0.000084645 10 1 0.000024031 0.000000247 -0.000029653 11 6 0.001006066 -0.000108946 -0.001669006 12 1 0.000094538 -0.000016000 -0.000191508 13 1 0.000085390 -0.000031021 -0.000125876 14 6 0.001006183 0.000108524 -0.001669039 15 1 0.000085389 0.000030990 -0.000125851 16 1 0.000094557 0.000015965 -0.000191526 17 16 -0.001832280 0.000003261 0.002883804 18 8 -0.000435087 -0.000000722 0.000724689 19 8 -0.001535359 -0.000002000 0.001643850 ------------------------------------------------------------------- Cartesian Forces: Max 0.002883804 RMS 0.000704784 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 = 0.002713228 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 = 4.64095 # 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 0.734029 -0.744160 -0.736829 2 6 0 0.734204 0.744184 -0.736848 3 6 0 1.869933 1.416051 -0.082529 4 6 0 2.891831 0.728727 0.462633 5 6 0 2.891680 -0.729181 0.462615 6 6 0 1.869629 -1.416279 -0.082544 7 1 0 1.847927 2.506151 -0.072773 8 1 0 3.739900 1.229040 0.928590 9 1 0 3.739654 -1.229682 0.928543 10 1 0 1.847396 -2.506374 -0.072813 11 6 0 -0.247301 1.477012 -1.292606 12 1 0 -0.261683 2.557948 -1.267089 13 1 0 -1.077573 1.068622 -1.852889 14 6 0 -0.247668 -1.476777 -1.292526 15 1 0 -1.077871 -1.068225 -1.852799 16 1 0 -0.262301 -2.557710 -1.266977 17 16 0 -1.922406 0.000298 0.542213 18 8 0 -3.126568 -0.000514 -0.184490 19 8 0 -1.440801 0.000250 1.860747 --------------------------------------------------------------------- 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 2.468673 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 H 3.499466 2.187671 1.090366 2.129702 3.441429 8 H 3.962625 3.470299 2.134036 1.089334 2.184317 9 H 3.470299 3.962625 3.393822 2.184317 1.089334 10 H 2.187671 3.499467 3.922503 3.441429 2.129702 11 C 2.491085 1.345086 2.439402 3.673546 4.219157 12 H 3.489489 2.136045 2.692749 4.035175 4.872452 13 H 2.795294 2.152521 3.455818 4.607965 4.934433 14 C 1.345086 2.491088 3.783753 4.219157 3.673544 15 H 2.152530 2.795315 4.242055 4.934450 4.607974 16 H 2.136047 3.489493 4.662630 4.872450 4.035171 17 S 3.040857 3.040878 4.095912 4.869684 4.869692 18 O 3.970176 3.970546 5.194427 6.096859 6.096639 19 O 3.468636 3.468658 4.091672 4.610543 4.610557 6 7 8 9 10 6 C 0.000000 7 H 3.922502 0.000000 8 H 3.393821 2.492649 0.000000 9 H 2.134036 4.305544 2.458722 0.000000 10 H 1.090366 5.012526 4.305543 2.492649 0.000000 11 C 3.783751 2.633837 4.570883 5.306176 4.662941 12 H 4.662630 2.424774 4.753911 5.931074 5.614434 13 H 4.242034 3.714008 5.565106 6.018658 4.950224 14 C 2.439398 4.662943 5.306176 4.570879 2.633830 15 H 3.455821 4.950247 6.018676 5.565112 3.714002 16 H 2.692744 5.614435 5.931071 4.753904 2.424764 17 S 4.095917 4.568689 5.806961 5.806980 4.568705 18 O 5.193916 5.571486 7.063932 7.063618 5.570648 19 O 4.091685 4.564404 5.405415 5.405446 4.564435 11 12 13 14 15 11 C 0.000000 12 H 1.081333 0.000000 13 H 1.081690 1.796366 0.000000 14 C 2.953790 4.034830 2.735289 0.000000 15 H 2.735305 3.762758 2.136847 1.081692 0.000000 16 H 4.034832 5.115659 3.762745 1.081334 1.796360 17 S 2.890194 3.545864 2.755281 2.890115 2.755188 18 O 3.420699 3.990654 2.850436 3.419819 2.849635 19 O 3.680884 4.208979 3.881295 3.680802 3.881209 16 17 18 19 16 H 0.000000 17 S 3.545775 0.000000 18 O 3.989368 1.406451 0.000000 19 O 4.208881 1.403737 2.650435 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7348219 0.6479795 0.6285349 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5094539812 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.885976646646E-02 A.U. after 12 cycles NFock= 11 Conv=0.41D-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 0.000581596 -0.000010398 -0.000846643 2 6 0.000581571 0.000010171 -0.000846728 3 6 0.000257061 -0.000002556 -0.000271598 4 6 -0.000147629 0.000010481 0.000436305 5 6 -0.000147680 -0.000010293 0.000436578 6 6 0.000257035 0.000002543 -0.000271258 7 1 0.000024528 -0.000000521 -0.000031719 8 1 -0.000043578 -0.000002286 0.000079787 9 1 -0.000043596 0.000002321 0.000079834 10 1 0.000024520 0.000000518 -0.000031660 11 6 0.000912374 -0.000094374 -0.001499842 12 1 0.000083814 -0.000013246 -0.000166814 13 1 0.000078776 -0.000025908 -0.000116981 14 6 0.000912376 0.000094027 -0.001499720 15 1 0.000078768 0.000025881 -0.000116949 16 1 0.000083817 0.000013216 -0.000166808 17 16 -0.001593855 0.000003319 0.002599346 18 8 -0.000400185 -0.000000846 0.000697150 19 8 -0.001499715 -0.000002049 0.001537720 ------------------------------------------------------------------- Cartesian Forces: Max 0.002599346 RMS 0.000644597 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 = 0.002804828 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 = 4.88524 # 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 0.739190 -0.744179 -0.744388 2 6 0 0.739366 0.744201 -0.744407 3 6 0 1.872169 1.416124 -0.085049 4 6 0 2.890562 0.728754 0.466556 5 6 0 2.890410 -0.729206 0.466540 6 6 0 1.871865 -1.416352 -0.085062 7 1 0 1.850565 2.506229 -0.076302 8 1 0 3.735934 1.229009 0.937439 9 1 0 3.735686 -1.229647 0.937398 10 1 0 1.850033 -2.506453 -0.076336 11 6 0 -0.239347 1.476243 -1.305755 12 1 0 -0.253104 2.557171 -1.284139 13 1 0 -1.069470 1.065739 -1.864640 14 6 0 -0.239714 -1.476011 -1.305673 15 1 0 -1.069768 -1.065345 -1.864545 16 1 0 -0.253722 -2.556936 -1.284025 17 16 0 -1.927538 0.000309 0.550715 18 8 0 -3.129215 -0.000520 -0.179826 19 8 0 -1.450959 0.000235 1.871006 --------------------------------------------------------------------- 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 2.874772 2.437931 1.457960 0.000000 6 C 1.472915 2.526911 2.832476 2.437930 1.346800 7 H 3.499521 2.187664 1.090354 2.129720 3.441511 8 H 3.962636 3.470312 2.134037 1.089330 2.184322 9 H 3.470313 3.962636 3.393848 2.184322 1.089330 10 H 2.187664 3.499522 3.922649 3.441511 2.129720 11 C 2.490570 1.344944 2.439720 3.673711 4.219054 12 H 3.489254 2.136157 2.693806 4.036171 4.873072 13 H 2.793210 2.151788 3.455857 4.607590 4.933242 14 C 1.344944 2.490574 3.783440 4.219053 3.673709 15 H 2.151798 2.793229 4.240199 4.933258 4.607599 16 H 2.136158 3.489257 4.662849 4.873070 4.036167 17 S 3.056632 3.056648 4.104449 4.873582 4.873593 18 O 3.979487 3.979859 5.199010 6.098144 6.097923 19 O 3.491589 3.491618 4.107806 4.620825 4.620833 6 7 8 9 10 6 C 0.000000 7 H 3.922649 0.000000 8 H 3.393847 2.492705 0.000000 9 H 2.134037 4.305583 2.458656 0.000000 10 H 1.090355 5.012682 4.305582 2.492705 0.000000 11 C 3.783439 2.634418 4.571203 5.306078 4.662493 12 H 4.662849 2.426291 4.755191 5.931751 5.614469 13 H 4.240179 3.714804 5.565088 6.017453 4.947937 14 C 2.439716 4.662495 5.306078 4.571200 2.634412 15 H 3.455861 4.947960 6.017471 5.565095 3.714798 16 H 2.693801 5.614469 5.931748 4.755186 2.426282 17 S 4.104461 4.576773 5.808113 5.808135 4.576800 18 O 5.198496 5.576085 7.063306 7.062989 5.575242 19 O 4.107807 4.579528 5.411588 5.411610 4.579539 11 12 13 14 15 11 C 0.000000 12 H 1.081232 0.000000 13 H 1.081652 1.796609 0.000000 14 C 2.952254 4.033261 2.731562 0.000000 15 H 2.731577 3.758515 2.131084 1.081654 0.000000 16 H 4.033263 5.114107 3.758502 1.081233 1.796603 17 S 2.911160 3.564823 2.775854 2.911091 2.775765 18 O 3.435096 4.004162 2.866716 3.434213 2.865912 19 O 3.706537 4.234114 3.903318 3.706441 3.903218 16 17 18 19 16 H 0.000000 17 S 3.564749 0.000000 18 O 4.002871 1.406314 0.000000 19 O 4.233996 1.403672 2.649992 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7230014 0.6449404 0.6273324 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2006882339 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.914674876168E-02 A.U. after 12 cycles NFock= 11 Conv=0.40D-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=6.72D-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=8.83D-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 0.000548964 -0.000008636 -0.000799261 2 6 0.000548969 0.000008455 -0.000799382 3 6 0.000248098 -0.000005180 -0.000269347 4 6 -0.000149272 0.000011192 0.000406631 5 6 -0.000149314 -0.000011024 0.000406851 6 6 0.000248055 0.000005174 -0.000269047 7 1 0.000024475 -0.000000810 -0.000032392 8 1 -0.000043044 -0.000002343 0.000074356 9 1 -0.000043059 0.000002374 0.000074393 10 1 0.000024466 0.000000808 -0.000032343 11 6 0.000831798 -0.000079377 -0.001352960 12 1 0.000075139 -0.000010788 -0.000146265 13 1 0.000072867 -0.000021324 -0.000108780 14 6 0.000831695 0.000079092 -0.001352701 15 1 0.000072850 0.000021301 -0.000108741 16 1 0.000075129 0.000010762 -0.000146240 17 16 -0.001400659 0.000003377 0.002359254 18 8 -0.000364777 -0.000000959 0.000659522 19 8 -0.001452381 -0.000002093 0.001436455 ------------------------------------------------------------------- Cartesian Forces: Max 0.002359254 RMS 0.000591716 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 = 0.002996826 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 = 5.12954 # 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 0.744453 -0.744194 -0.752114 2 6 0 0.744629 0.744214 -0.752135 3 6 0 1.874479 1.416188 -0.087744 4 6 0 2.889203 0.728778 0.470512 5 6 0 2.889051 -0.729228 0.470498 6 6 0 1.874174 -1.416416 -0.087754 7 1 0 1.853376 2.506303 -0.080152 8 1 0 3.731787 1.228982 0.946411 9 1 0 3.731539 -1.229617 0.946373 10 1 0 1.852843 -2.506526 -0.080180 11 6 0 -0.231453 1.475551 -1.318655 12 1 0 -0.244706 2.556455 -1.300424 13 1 0 -1.061302 1.063156 -1.876487 14 6 0 -0.231822 -1.475321 -1.318570 15 1 0 -1.061604 -1.062764 -1.876386 16 1 0 -0.245327 -2.556223 -1.300305 17 16 0 -1.932468 0.000322 0.559110 18 8 0 -3.131818 -0.000528 -0.175072 19 8 0 -1.461587 0.000219 1.881424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488408 0.000000 3 C 2.526973 1.472931 0.000000 4 C 2.874789 2.468664 1.346792 0.000000 5 C 2.468664 2.874789 2.437992 1.458005 0.000000 6 C 1.472931 2.526974 2.832604 2.437991 1.346792 7 H 3.499567 2.187656 1.090345 2.129733 3.441583 8 H 3.962647 3.470327 2.134038 1.089326 2.184326 9 H 3.470328 3.962647 3.393871 2.184327 1.089326 10 H 2.187656 3.499568 3.922782 3.441583 2.129733 11 C 2.490106 1.344818 2.440003 3.673865 4.218965 12 H 3.489035 2.136263 2.694763 4.037079 4.873634 13 H 2.791322 2.151111 3.455871 4.607245 4.932167 14 C 1.344818 2.490109 3.783156 4.218965 3.673864 15 H 2.151120 2.791341 4.238517 4.932183 4.607254 16 H 2.136265 3.489038 4.663039 4.873633 4.037076 17 S 3.072380 3.072391 4.112899 4.877192 4.877206 18 O 3.988922 3.989297 5.203626 6.099292 6.099068 19 O 3.515151 3.515188 4.124551 4.631505 4.631507 6 7 8 9 10 6 C 0.000000 7 H 3.922781 0.000000 8 H 3.393870 2.492751 0.000000 9 H 2.134038 4.305618 2.458599 0.000000 10 H 1.090345 5.012829 4.305617 2.492751 0.000000 11 C 3.783155 2.634930 4.571498 5.305996 4.662087 12 H 4.663038 2.427659 4.756359 5.932366 5.614489 13 H 4.238498 3.715487 5.565066 6.016367 4.945866 14 C 2.440000 4.662088 5.305996 4.571496 2.634924 15 H 3.455874 4.945887 6.016384 5.565072 3.715482 16 H 2.694758 5.614490 5.932364 4.756354 2.427651 17 S 4.112918 4.584889 5.808906 5.808932 4.584927 18 O 5.203107 5.580804 7.062471 7.062151 5.579953 19 O 4.124538 4.595347 5.418048 5.418060 4.595336 11 12 13 14 15 11 C 0.000000 12 H 1.081139 0.000000 13 H 1.081617 1.796836 0.000000 14 C 2.950873 4.031838 2.728218 0.000000 15 H 2.728233 3.754704 2.125920 1.081619 0.000000 16 H 4.031840 5.112678 3.754691 1.081140 1.796830 17 S 2.931851 3.583325 2.796547 2.931791 2.796461 18 O 3.449451 4.017462 2.883275 3.448562 2.882465 19 O 3.732337 4.259025 3.925806 3.732225 3.925692 16 17 18 19 16 H 0.000000 17 S 3.583265 0.000000 18 O 4.016163 1.406224 0.000000 19 O 4.258883 1.403653 2.649310 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7112976 0.6419158 0.6261169 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8924364593 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.941120955054E-02 A.U. after 12 cycles NFock= 11 Conv=0.39D-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=8.75D-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 -0.000007352 -0.000749962 2 6 0.000515892 0.000007212 -0.000750113 3 6 0.000237285 -0.000007366 -0.000261601 4 6 -0.000147026 0.000011676 0.000374470 5 6 -0.000147063 -0.000011526 0.000374650 6 6 0.000237230 0.000007365 -0.000261335 7 1 0.000023940 -0.000001075 -0.000031978 8 1 -0.000041869 -0.000002368 0.000068547 9 1 -0.000041881 0.000002395 0.000068576 10 1 0.000023929 0.000001073 -0.000031934 11 6 0.000762358 -0.000065672 -0.001225782 12 1 0.000068023 -0.000008716 -0.000129197 13 1 0.000067678 -0.000017405 -0.000101368 14 6 0.000762165 0.000065439 -0.001225410 15 1 0.000067653 0.000017386 -0.000101321 16 1 0.000068001 0.000008693 -0.000129156 17 16 -0.001245955 0.000003436 0.002157242 18 8 -0.000329344 -0.000001063 0.000614798 19 8 -0.001396871 -0.000002132 0.001340873 ------------------------------------------------------------------- Cartesian Forces: Max 0.002157242 RMS 0.000545102 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 = 0.003248097 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 = 5.37384 # 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 0.749790 -0.744205 -0.759950 2 6 0 0.749966 0.744224 -0.759973 3 6 0 1.876842 1.416244 -0.090564 4 6 0 2.887785 0.728798 0.474450 5 6 0 2.887633 -0.729247 0.474437 6 6 0 1.876536 -1.416472 -0.090571 7 1 0 1.856312 2.506369 -0.084219 8 1 0 3.727521 1.228958 0.955396 9 1 0 3.727271 -1.229590 0.955362 10 1 0 1.855778 -2.506593 -0.084242 11 6 0 -0.223598 1.474939 -1.331342 12 1 0 -0.236432 2.555809 -1.316060 13 1 0 -1.053058 1.060854 -1.888437 14 6 0 -0.223969 -1.474711 -1.331253 15 1 0 -1.053363 -1.060464 -1.888329 16 1 0 -0.237056 -2.555579 -1.315935 17 16 0 -1.937252 0.000336 0.567439 18 8 0 -3.134351 -0.000537 -0.170305 19 8 0 -1.472617 0.000202 1.891975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488429 0.000000 3 C 2.527026 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 2.438043 1.346784 7 H 3.499605 2.187647 1.090337 2.129743 3.441646 8 H 3.962658 3.470344 2.134038 1.089323 2.184330 9 H 3.470344 3.962658 3.393890 2.184330 1.089323 10 H 2.187647 3.499606 3.922898 3.441646 2.129743 11 C 2.489694 1.344706 2.440251 3.674005 4.218890 12 H 3.488837 2.136364 2.695621 4.037899 4.874141 13 H 2.789621 2.150484 3.455859 4.606923 4.931195 14 C 1.344706 2.489696 3.782901 4.218890 3.674004 15 H 2.150493 2.789639 4.236997 4.931210 4.606932 16 H 2.136366 3.488840 4.663204 4.874140 4.037896 17 S 3.088122 3.088128 4.121295 4.880603 4.880620 18 O 3.998409 3.998787 5.208232 6.100308 6.100082 19 O 3.539201 3.539248 4.141800 4.642557 4.642552 6 7 8 9 10 6 C 0.000000 7 H 3.922898 0.000000 8 H 3.393889 2.492789 0.000000 9 H 2.134038 4.305648 2.458548 0.000000 10 H 1.090337 5.012962 4.305648 2.492789 0.000000 11 C 3.782900 2.635373 4.571763 5.305927 4.661723 12 H 4.663204 2.428880 4.757412 5.932921 5.614501 13 H 4.236979 3.716067 5.565031 6.015387 4.943999 14 C 2.440247 4.661724 5.305927 4.571760 2.635368 15 H 3.455863 4.944019 6.015403 5.565038 3.716063 16 H 2.695618 5.614502 5.932919 4.757407 2.428872 17 S 4.121322 4.593037 5.809446 5.809477 4.593087 18 O 5.207708 5.585580 7.061454 7.061130 5.584721 19 O 4.141773 4.611723 5.424799 5.424801 4.611688 11 12 13 14 15 11 C 0.000000 12 H 1.081054 0.000000 13 H 1.081584 1.797048 0.000000 14 C 2.949651 4.030568 2.725240 0.000000 15 H 2.725255 3.751306 2.121318 1.081587 0.000000 16 H 4.030570 5.111387 3.751294 1.081055 1.797042 17 S 2.952361 3.601499 2.817415 2.952310 2.817331 18 O 3.463744 4.030582 2.900053 3.462847 2.899235 19 O 3.758281 4.283780 3.948738 3.758150 3.948606 16 17 18 19 16 H 0.000000 17 S 3.601453 0.000000 18 O 4.029271 1.406170 0.000000 19 O 4.283610 1.403667 2.648464 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6997151 0.6389038 0.6248856 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5848321127 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.965545641679E-02 A.U. after 11 cycles NFock= 10 Conv=0.71D-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= 37 RMS=3.91D-08 Max=3.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.67D-09 Max=7.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000483194 -0.000006452 -0.000700355 2 6 0.000483261 0.000006344 -0.000700545 3 6 0.000225135 -0.000009042 -0.000249944 4 6 -0.000141595 0.000011903 0.000341185 5 6 -0.000141626 -0.000011770 0.000341324 6 6 0.000225057 0.000009049 -0.000249699 7 1 0.000023017 -0.000001285 -0.000030744 8 1 -0.000040168 -0.000002362 0.000062600 9 1 -0.000040176 0.000002386 0.000062620 10 1 0.000023008 0.000001284 -0.000030713 11 6 0.000702359 -0.000053940 -0.001115685 12 1 0.000062107 -0.000007029 -0.000115000 13 1 0.000063165 -0.000014153 -0.000094735 14 6 0.000702085 0.000053751 -0.001115225 15 1 0.000063135 0.000014135 -0.000094683 16 1 0.000062077 0.000007010 -0.000114946 17 16 -0.001123075 0.000003502 0.001987118 18 8 -0.000294482 -0.000001156 0.000565841 19 8 -0.001336477 -0.000002176 0.001251585 ------------------------------------------------------------------- Cartesian Forces: Max 0.001987118 RMS 0.000503889 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 = 0.003517049 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 = 5.61815 # 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 0.755178 -0.744214 -0.767846 2 6 0 0.755355 0.744232 -0.767871 3 6 0 1.879240 1.416291 -0.093465 4 6 0 2.886339 0.728816 0.478320 5 6 0 2.886186 -0.729264 0.478309 6 6 0 1.878934 -1.416519 -0.093470 7 1 0 1.859328 2.506427 -0.088407 8 1 0 3.723191 1.228937 0.964298 9 1 0 3.722941 -1.229567 0.964267 10 1 0 1.858792 -2.506651 -0.088425 11 6 0 -0.215759 1.474403 -1.343851 12 1 0 -0.228235 2.555232 -1.331157 13 1 0 -1.044719 1.058807 -1.900506 14 6 0 -0.216134 -1.474177 -1.343755 15 1 0 -1.045029 -1.058418 -1.900390 16 1 0 -0.228864 -2.555004 -1.331023 17 16 0 -1.941945 0.000352 0.575746 18 8 0 -3.136787 -0.000548 -0.165593 19 8 0 -1.483987 0.000183 1.902643 --------------------------------------------------------------------- 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 2.468668 1.346777 0.000000 5 C 2.468669 2.874821 2.438088 1.458080 0.000000 6 C 1.472958 2.527071 2.832810 2.438088 1.346777 7 H 3.499636 2.187639 1.090330 2.129749 3.441700 8 H 3.962670 3.470360 2.134039 1.089319 2.184333 9 H 3.470361 3.962670 3.393906 2.184333 1.089319 10 H 2.187639 3.499637 3.922999 3.441700 2.129749 11 C 2.489329 1.344606 2.440464 3.674128 4.218825 12 H 3.488661 2.136459 2.696389 4.038634 4.874597 13 H 2.788087 2.149903 3.455825 4.606617 4.930312 14 C 1.344606 2.489332 3.782674 4.218824 3.674127 15 H 2.149912 2.788105 4.235624 4.930327 4.606626 16 H 2.136461 3.488665 4.663350 4.874596 4.038632 17 S 3.103883 3.103884 4.129672 4.883900 4.883921 18 O 4.007885 4.008267 5.212789 6.101200 6.100971 19 O 3.563635 3.563693 4.159460 4.653961 4.653948 6 7 8 9 10 6 C 0.000000 7 H 3.922998 0.000000 8 H 3.393905 2.492821 0.000000 9 H 2.134038 4.305674 2.458503 0.000000 10 H 1.090330 5.013078 4.305673 2.492821 0.000000 11 C 3.782674 2.635755 4.571995 5.305867 4.661400 12 H 4.663349 2.429965 4.758354 5.933419 5.614509 13 H 4.235607 3.716557 5.564981 6.014496 4.942318 14 C 2.440461 4.661401 5.305866 4.571992 2.635749 15 H 3.455829 4.942337 6.014512 5.564988 3.716554 16 H 2.696386 5.614510 5.933417 4.758351 2.429958 17 S 4.129708 4.601217 5.809833 5.809869 4.601281 18 O 5.212258 5.590353 7.060282 7.059953 5.589483 19 O 4.159416 4.628531 5.431853 5.431844 4.628470 11 12 13 14 15 11 C 0.000000 12 H 1.080975 0.000000 13 H 1.081554 1.797246 0.000000 14 C 2.948580 4.029447 2.722597 0.000000 15 H 2.722611 3.748286 2.117225 1.081556 0.000000 16 H 4.029448 5.110235 3.748274 1.080977 1.797240 17 S 2.972776 3.619460 2.838515 2.972733 2.838433 18 O 3.477956 4.043541 2.917003 3.477048 2.916173 19 O 3.784369 4.308439 3.972100 3.784216 3.971949 16 17 18 19 16 H 0.000000 17 S 3.619428 0.000000 18 O 4.042214 1.406141 0.000000 19 O 4.308237 1.403703 2.647518 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882580 0.6359015 0.6236357 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2779545026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.988154118460E-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 0.000451698 -0.000005823 -0.000651834 2 6 0.000451777 0.000005751 -0.000652027 3 6 0.000212139 -0.000010224 -0.000235817 4 6 -0.000133714 0.000011855 0.000307946 5 6 -0.000133745 -0.000011735 0.000308072 6 6 0.000212059 0.000010228 -0.000235602 7 1 0.000021821 -0.000001428 -0.000028974 8 1 -0.000038077 -0.000002327 0.000056728 9 1 -0.000038086 0.000002346 0.000056746 10 1 0.000021814 0.000001427 -0.000028941 11 6 0.000650330 -0.000044260 -0.001020201 12 1 0.000057137 -0.000005685 -0.000103144 13 1 0.000059269 -0.000011494 -0.000088833 14 6 0.000649983 0.000044111 -0.001019650 15 1 0.000059227 0.000011482 -0.000088771 16 1 0.000057098 0.000005665 -0.000103083 17 16 -0.001025726 0.000003571 0.001843129 18 8 -0.000260861 -0.000001247 0.000515231 19 8 -0.001274141 -0.000002214 0.001169027 ------------------------------------------------------------------- Cartesian Forces: Max 0.001843129 RMS 0.000467371 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 = 0.003771376 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 = 5.86246 # 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 0.760597 -0.744220 -0.775761 2 6 0 0.760776 0.744237 -0.775788 3 6 0 1.881658 1.416331 -0.096409 4 6 0 2.884893 0.728833 0.482083 5 6 0 2.884740 -0.729279 0.482073 6 6 0 1.881350 -1.416558 -0.096411 7 1 0 1.862383 2.506477 -0.092632 8 1 0 3.718852 1.228918 0.973036 9 1 0 3.718601 -1.229546 0.973008 10 1 0 1.861845 -2.506701 -0.092645 11 6 0 -0.207920 1.473936 -1.356211 12 1 0 -0.220078 2.554720 -1.345805 13 1 0 -1.036267 1.056986 -1.912710 14 6 0 -0.208299 -1.473712 -1.356108 15 1 0 -1.036583 -1.056599 -1.912584 16 1 0 -0.220713 -2.554494 -1.345661 17 16 0 -1.946597 0.000369 0.584066 18 8 0 -3.139107 -0.000560 -0.160993 19 8 0 -1.495648 0.000162 1.913413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488458 0.000000 3 C 2.527108 1.472970 0.000000 4 C 2.874837 2.468674 1.346770 0.000000 5 C 2.468674 2.874837 2.438126 1.458111 0.000000 6 C 1.472971 2.527109 2.832889 2.438125 1.346769 7 H 3.499661 2.187631 1.090323 2.129752 3.441746 8 H 3.962680 3.470377 2.134038 1.089315 2.184335 9 H 3.470377 3.962680 3.393918 2.184335 1.089315 10 H 2.187631 3.499662 3.923083 3.441746 2.129752 11 C 2.489009 1.344515 2.440646 3.674234 4.218766 12 H 3.488507 2.136548 2.697074 4.039292 4.875005 13 H 2.786704 2.149364 3.455772 4.606323 4.929505 14 C 1.344515 2.489011 3.782474 4.218766 3.674232 15 H 2.149373 2.786721 4.234383 4.929520 4.606332 16 H 2.136550 3.488510 4.663480 4.875004 4.039290 17 S 3.119686 3.119682 4.138059 4.887163 4.887188 18 O 4.017296 4.017684 5.217263 6.101979 6.101746 19 O 3.588370 3.588439 4.177453 4.665705 4.665685 6 7 8 9 10 6 C 0.000000 7 H 3.923083 0.000000 8 H 3.393917 2.492847 0.000000 9 H 2.134038 4.305694 2.458463 0.000000 10 H 1.090323 5.013178 4.305693 2.492847 0.000000 11 C 3.782473 2.636081 4.572194 5.305812 4.661115 12 H 4.663479 2.430928 4.759196 5.933864 5.614516 13 H 4.234366 3.716971 5.564912 6.013681 4.940805 14 C 2.440643 4.661116 5.305811 4.572192 2.636076 15 H 3.455776 4.940824 6.013697 5.564919 3.716968 16 H 2.697072 5.614516 5.933863 4.759192 2.430922 17 S 4.138105 4.609428 5.810159 5.810201 4.609508 18 O 5.216725 5.595070 7.058983 7.058649 5.594188 19 O 4.177392 4.645664 5.439223 5.439203 4.645577 11 12 13 14 15 11 C 0.000000 12 H 1.080902 0.000000 13 H 1.081525 1.797429 0.000000 14 C 2.947648 4.028462 2.720252 0.000000 15 H 2.720265 3.745604 2.113586 1.081528 0.000000 16 H 4.028464 5.109213 3.745592 1.080904 1.797424 17 S 2.993171 3.637304 2.859900 2.993137 2.859819 18 O 3.492069 4.056349 2.934085 3.491148 2.933240 19 O 3.810602 4.333053 3.995888 3.810424 3.995714 16 17 18 19 16 H 0.000000 17 S 3.637285 0.000000 18 O 4.055002 1.406127 0.000000 19 O 4.332815 1.403752 2.646530 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6769301 0.6329059 0.6223645 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9718473929 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.100913197697E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-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 0.000421845 -0.000005430 -0.000605459 2 6 0.000421941 0.000005387 -0.000605655 3 6 0.000198880 -0.000010958 -0.000220537 4 6 -0.000124178 0.000011576 0.000275791 5 6 -0.000124206 -0.000011467 0.000275897 6 6 0.000198805 0.000010964 -0.000220342 7 1 0.000020461 -0.000001504 -0.000026900 8 1 -0.000035735 -0.000002264 0.000051100 9 1 -0.000035740 0.000002282 0.000051113 10 1 0.000020446 0.000001501 -0.000026865 11 6 0.000605056 -0.000036450 -0.000937125 12 1 0.000052921 -0.000004621 -0.000093187 13 1 0.000055901 -0.000009338 -0.000083564 14 6 0.000604632 0.000036328 -0.000936482 15 1 0.000055857 0.000009329 -0.000083498 16 1 0.000052866 0.000004605 -0.000093108 17 16 -0.000948393 0.000003657 0.001720275 18 8 -0.000228982 -0.000001343 0.000465245 19 8 -0.001212379 -0.000002254 0.001093300 ------------------------------------------------------------------- Cartesian Forces: Max 0.001720275 RMS 0.000434985 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 = 0.003992702 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 = 6.10677 # 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 0.766035 -0.744225 -0.783661 2 6 0 0.766215 0.744241 -0.783691 3 6 0 1.884082 1.416364 -0.099365 4 6 0 2.883473 0.728847 0.485705 5 6 0 2.883319 -0.729291 0.485697 6 6 0 1.883774 -1.416590 -0.099364 7 1 0 1.865442 2.506518 -0.096828 8 1 0 3.714549 1.228901 0.981546 9 1 0 3.714298 -1.229526 0.981519 10 1 0 1.864901 -2.506742 -0.096837 11 6 0 -0.200065 1.473531 -1.368447 12 1 0 -0.211933 2.554268 -1.360080 13 1 0 -1.027687 1.055366 -1.925061 14 6 0 -0.200451 -1.473308 -1.368335 15 1 0 -1.028010 -1.054981 -1.924924 16 1 0 -0.212578 -2.554043 -1.359923 17 16 0 -1.951247 0.000387 0.592426 18 8 0 -3.141296 -0.000574 -0.156549 19 8 0 -1.507562 0.000139 1.924273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488466 0.000000 3 C 2.527139 1.472982 0.000000 4 C 2.874852 2.468681 1.346762 0.000000 5 C 2.468681 2.874852 2.438157 1.458138 0.000000 6 C 1.472983 2.527140 2.832954 2.438156 1.346762 7 H 3.499681 2.187624 1.090317 2.129753 3.441784 8 H 3.962690 3.470393 2.134038 1.089311 2.184336 9 H 3.470393 3.962690 3.393926 2.184337 1.089311 10 H 2.187624 3.499682 3.923153 3.441784 2.129753 11 C 2.488727 1.344433 2.440800 3.674322 4.218713 12 H 3.488371 2.136632 2.697686 4.039879 4.875371 13 H 2.785455 2.148862 3.455703 4.606037 4.928766 14 C 1.344433 2.488730 3.782296 4.218712 3.674320 15 H 2.148871 2.785472 4.233260 4.928780 4.606046 16 H 2.136633 3.488375 4.663595 4.875370 4.039877 17 S 3.135552 3.135541 4.146482 4.890456 4.890486 18 O 4.026601 4.026996 5.221629 6.102654 6.102417 19 O 3.613339 3.613422 4.195718 4.677785 4.677756 6 7 8 9 10 6 C 0.000000 7 H 3.923152 0.000000 8 H 3.393925 2.492869 0.000000 9 H 2.134038 4.305709 2.458427 0.000000 10 H 1.090318 5.013260 4.305709 2.492869 0.000000 11 C 3.782295 2.636360 4.572364 5.305760 4.660864 12 H 4.663594 2.431784 4.759945 5.934263 5.614521 13 H 4.233243 3.717321 5.564825 6.012933 4.939442 14 C 2.440798 4.660864 5.305760 4.572362 2.636356 15 H 3.455708 4.939461 6.012948 5.564832 3.717317 16 H 2.697684 5.614522 5.934262 4.759941 2.431778 17 S 4.146539 4.617670 5.810499 5.810549 4.617767 18 O 5.221082 5.599687 7.057583 7.057243 5.598790 19 O 4.195639 4.663039 5.446928 5.446896 4.662922 11 12 13 14 15 11 C 0.000000 12 H 1.080834 0.000000 13 H 1.081499 1.797599 0.000000 14 C 2.946839 4.027600 2.718172 0.000000 15 H 2.718185 3.743221 2.110347 1.081501 0.000000 16 H 4.027602 5.108311 3.743210 1.080836 1.797594 17 S 3.013605 3.655106 2.881612 3.013578 2.881531 18 O 3.506069 4.069013 2.951269 3.505131 2.950406 19 O 3.836982 4.357660 4.020094 3.836776 4.019895 16 17 18 19 16 H 0.000000 17 S 3.655100 0.000000 18 O 4.067641 1.406123 0.000000 19 O 4.357381 1.403806 2.645545 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6657365 0.6299140 0.6210694 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6665446417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.102864920547E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.21D-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 0.000393985 -0.000005200 -0.000561952 2 6 0.000394103 0.000005175 -0.000562189 3 6 0.000185890 -0.000011324 -0.000205189 4 6 -0.000113719 0.000011121 0.000245519 5 6 -0.000113744 -0.000011022 0.000245602 6 6 0.000185793 0.000011338 -0.000204999 7 1 0.000019028 -0.000001519 -0.000024709 8 1 -0.000033259 -0.000002182 0.000045832 9 1 -0.000033263 0.000002197 0.000045841 10 1 0.000019014 0.000001517 -0.000024683 11 6 0.000565505 -0.000030220 -0.000864582 12 1 0.000049297 -0.000003781 -0.000084743 13 1 0.000052984 -0.000007593 -0.000078836 14 6 0.000565018 0.000030123 -0.000863877 15 1 0.000052933 0.000007585 -0.000078764 16 1 0.000049238 0.000003767 -0.000084657 17 16 -0.000886280 0.000003757 0.001614319 18 8 -0.000199380 -0.000001434 0.000417648 19 8 -0.001153143 -0.000002305 0.001024420 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614319 RMS 0.000406265 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 = 0.004166887 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 = 6.35108 # 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 0.771479 -0.744228 -0.791520 2 6 0 0.771662 0.744244 -0.791554 3 6 0 1.886506 1.416390 -0.102312 4 6 0 2.882099 0.728860 0.489164 5 6 0 2.881945 -0.729303 0.489157 6 6 0 1.886196 -1.416616 -0.102308 7 1 0 1.868480 2.506552 -0.100947 8 1 0 3.710320 1.228885 0.989778 9 1 0 3.710068 -1.229509 0.989752 10 1 0 1.867937 -2.506775 -0.100952 11 6 0 -0.192186 1.473180 -1.380576 12 1 0 -0.203784 2.553869 -1.374038 13 1 0 -1.018969 1.053924 -1.937567 14 6 0 -0.192579 -1.472958 -1.380453 15 1 0 -1.019301 -1.053539 -1.937416 16 1 0 -0.204438 -2.553646 -1.373865 17 16 0 -1.955924 0.000408 0.600847 18 8 0 -3.143342 -0.000590 -0.152291 19 8 0 -1.519702 0.000113 1.935213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488472 0.000000 3 C 2.527165 1.472994 0.000000 4 C 2.874866 2.468688 1.346755 0.000000 5 C 2.468689 2.874866 2.438182 1.458163 0.000000 6 C 1.472995 2.527165 2.833006 2.438182 1.346754 7 H 3.499695 2.187619 1.090312 2.129752 3.441815 8 H 3.962699 3.470408 2.134037 1.089307 2.184337 9 H 3.470409 3.962699 3.393931 2.184337 1.089307 10 H 2.187619 3.499696 3.923209 3.441815 2.129753 11 C 2.488481 1.344358 2.440931 3.674394 4.218663 12 H 3.488253 2.136709 2.698232 4.040403 4.875699 13 H 2.784327 2.148396 3.455622 4.605760 4.928084 14 C 1.344358 2.488483 3.782138 4.218663 3.674393 15 H 2.148405 2.784344 4.232241 4.928099 4.605769 16 H 2.136711 3.488256 4.663698 4.875698 4.040401 17 S 3.151491 3.151475 4.154961 4.893831 4.893867 18 O 4.035769 4.036172 5.225868 6.103237 6.102996 19 O 3.638492 3.638589 4.214213 4.690200 4.690162 6 7 8 9 10 6 C 0.000000 7 H 3.923208 0.000000 8 H 3.393930 2.492887 0.000000 9 H 2.134037 4.305720 2.458394 0.000000 10 H 1.090312 5.013326 4.305720 2.492888 0.000000 11 C 3.782138 2.636598 4.572506 5.305712 4.660643 12 H 4.663697 2.432545 4.760611 5.934618 5.614525 13 H 4.232224 3.717615 5.564722 6.012242 4.938214 14 C 2.440929 4.660643 5.305711 4.572504 2.636594 15 H 3.455627 4.938232 6.012257 5.564729 3.717612 16 H 2.698230 5.614526 5.934617 4.760608 2.432539 17 S 4.155030 4.625942 5.810916 5.810974 4.626057 18 O 5.225311 5.604173 7.056104 7.055759 5.603259 19 O 4.214113 4.680593 5.454984 5.454939 4.680443 11 12 13 14 15 11 C 0.000000 12 H 1.080771 0.000000 13 H 1.081473 1.797757 0.000000 14 C 2.946139 4.026848 2.716326 0.000000 15 H 2.716340 3.741104 2.107463 1.081475 0.000000 16 H 4.026850 5.107515 3.741093 1.080772 1.797751 17 S 3.034117 3.672919 2.903674 3.034097 2.903591 18 O 3.519944 4.081535 2.968530 3.518985 2.967646 19 O 3.863506 4.382288 4.044709 3.863268 4.044482 16 17 18 19 16 H 0.000000 17 S 3.672925 0.000000 18 O 4.080134 1.406121 0.000000 19 O 4.381963 1.403860 2.644595 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6546831 0.6269238 0.6197478 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3620863988 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.104686231512E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.23D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.28D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 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 0.000368377 -0.000005084 -0.000521897 2 6 0.000368511 0.000005080 -0.000522151 3 6 0.000173514 -0.000011410 -0.000190452 4 6 -0.000102928 0.000010536 0.000217605 5 6 -0.000102952 -0.000010447 0.000217680 6 6 0.000173408 0.000011426 -0.000190271 7 1 0.000017607 -0.000001490 -0.000022559 8 1 -0.000030771 -0.000002085 0.000041013 9 1 -0.000030772 0.000002098 0.000041019 10 1 0.000017593 0.000001489 -0.000022535 11 6 0.000530802 -0.000025282 -0.000800988 12 1 0.000046163 -0.000003116 -0.000077535 13 1 0.000050450 -0.000006179 -0.000074567 14 6 0.000530256 0.000025205 -0.000800223 15 1 0.000050394 0.000006173 -0.000074490 16 1 0.000046098 0.000003103 -0.000077442 17 16 -0.000835596 0.000003874 0.001521950 18 8 -0.000172341 -0.000001527 0.000373717 19 8 -0.001097813 -0.000002364 0.000962127 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521950 RMS 0.000380813 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 = 0.004295584 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 = 6.59539 # 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 0.776923 -0.744229 -0.799321 2 6 0 0.777108 0.744245 -0.799359 3 6 0 1.888922 1.416410 -0.105234 4 6 0 2.880789 0.728871 0.492444 5 6 0 2.880634 -0.729313 0.492438 6 6 0 1.888610 -1.416637 -0.105227 7 1 0 1.871480 2.506577 -0.104959 8 1 0 3.706194 1.228871 0.997702 9 1 0 3.705942 -1.229493 0.997677 10 1 0 1.870935 -2.506800 -0.104959 11 6 0 -0.184277 1.472878 -1.392609 12 1 0 -0.195616 2.553519 -1.387719 13 1 0 -1.010108 1.052638 -1.950225 14 6 0 -0.184678 -1.472657 -1.392474 15 1 0 -1.010450 -1.052255 -1.950059 16 1 0 -0.196283 -2.553296 -1.387528 17 16 0 -1.960649 0.000431 0.609337 18 8 0 -3.145241 -0.000608 -0.148235 19 8 0 -1.532049 0.000085 1.946225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527185 1.473006 0.000000 4 C 2.874880 2.468697 1.346747 0.000000 5 C 2.468697 2.874880 2.438203 1.458184 0.000000 6 C 1.473006 2.527185 2.833047 2.438202 1.346747 7 H 3.499705 2.187614 1.090306 2.129750 3.441840 8 H 3.962707 3.470423 2.134037 1.089302 2.184336 9 H 3.470423 3.962707 3.393933 2.184337 1.089302 10 H 2.187615 3.499706 3.923252 3.441840 2.129751 11 C 2.488265 1.344289 2.441041 3.674453 4.218617 12 H 3.488150 2.136781 2.698719 4.040869 4.875992 13 H 2.783306 2.147962 3.455532 4.605490 4.927457 14 C 1.344289 2.488267 3.781999 4.218617 3.674451 15 H 2.147971 2.783323 4.231318 4.927471 4.605499 16 H 2.136783 3.488153 4.663790 4.875991 4.040867 17 S 3.167513 3.167491 4.163509 4.897327 4.897368 18 O 4.044781 4.045193 5.229970 6.103740 6.103494 19 O 3.663793 3.663906 4.232907 4.702950 4.702902 6 7 8 9 10 6 C 0.000000 7 H 3.923251 0.000000 8 H 3.393932 2.492904 0.000000 9 H 2.134037 4.305726 2.458364 0.000000 10 H 1.090307 5.013378 4.305726 2.492904 0.000000 11 C 3.781998 2.636800 4.572624 5.305665 4.660448 12 H 4.663789 2.433221 4.761202 5.934935 5.614529 13 H 4.231301 3.717861 5.564605 6.011603 4.937106 14 C 2.441038 4.660449 5.305665 4.572622 2.636796 15 H 3.455536 4.937125 6.011619 5.564612 3.717859 16 H 2.698717 5.614530 5.934934 4.761199 2.433215 17 S 4.163590 4.634242 5.811454 5.811521 4.634378 18 O 5.229402 5.608506 7.054569 7.054217 5.607574 19 O 4.232785 4.698283 5.463405 5.463346 4.698098 11 12 13 14 15 11 C 0.000000 12 H 1.080712 0.000000 13 H 1.081450 1.797902 0.000000 14 C 2.945535 4.026194 2.714689 0.000000 15 H 2.714702 3.739223 2.104894 1.081452 0.000000 16 H 4.026196 5.106815 3.739212 1.080713 1.797897 17 S 3.054732 3.690777 2.926094 3.054719 2.926009 18 O 3.533686 4.093919 2.985848 3.532703 2.984939 19 O 3.890169 4.406956 4.069719 3.889895 4.069461 16 17 18 19 16 H 0.000000 17 S 3.690797 0.000000 18 O 4.092482 1.406120 0.000000 19 O 4.406579 1.403912 2.643700 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6437772 0.6239335 0.6183978 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0585297295 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.106391513183E-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=1.17D-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 0.000345127 -0.000005042 -0.000485526 2 6 0.000345274 0.000005054 -0.000485796 3 6 0.000162051 -0.000011290 -0.000176828 4 6 -0.000092298 0.000009868 0.000192352 5 6 -0.000092324 -0.000009787 0.000192417 6 6 0.000161936 0.000011308 -0.000176651 7 1 0.000016256 -0.000001433 -0.000020539 8 1 -0.000028359 -0.000001981 0.000036683 9 1 -0.000028359 0.000001992 0.000036688 10 1 0.000016240 0.000001432 -0.000020516 11 6 0.000500247 -0.000021378 -0.000745057 12 1 0.000043427 -0.000002588 -0.000071338 13 1 0.000048231 -0.000005032 -0.000070682 14 6 0.000499646 0.000021317 -0.000744236 15 1 0.000048169 0.000005028 -0.000070600 16 1 0.000043354 0.000002577 -0.000071238 17 16 -0.000793394 0.000004013 0.001440584 18 8 -0.000148025 -0.000001623 0.000334216 19 8 -0.001047198 -0.000002435 0.000906066 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440584 RMS 0.000358277 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 = 0.004382315 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 = 6.83970 # 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 0.782361 -0.744229 -0.807052 2 6 0 0.782549 0.744245 -0.807094 3 6 0 1.891329 1.416426 -0.108123 4 6 0 2.879553 0.728881 0.495537 5 6 0 2.879398 -0.729322 0.495532 6 6 0 1.891016 -1.416652 -0.108114 7 1 0 1.874432 2.506597 -0.108846 8 1 0 3.702190 1.228858 1.005302 9 1 0 3.701938 -1.229478 1.005278 10 1 0 1.873883 -2.506819 -0.108841 11 6 0 -0.176337 1.472618 -1.404552 12 1 0 -0.187427 2.553211 -1.401153 13 1 0 -1.001105 1.051493 -1.963028 14 6 0 -0.176747 -1.472397 -1.404402 15 1 0 -1.001459 -1.051111 -1.962844 16 1 0 -0.188108 -2.552989 -1.400941 17 16 0 -1.965434 0.000456 0.617900 18 8 0 -3.146992 -0.000629 -0.144387 19 8 0 -1.544592 0.000055 1.957300 --------------------------------------------------------------------- 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 1.346741 0.000000 5 C 2.468706 2.874892 2.438219 1.458203 0.000000 6 C 1.473018 2.527201 2.833078 2.438219 1.346740 7 H 3.499711 2.187611 1.090302 2.129747 3.441860 8 H 3.962714 3.470437 2.134037 1.089297 2.184335 9 H 3.470437 3.962714 3.393932 2.184336 1.089297 10 H 2.187611 3.499712 3.923284 3.441860 2.129747 11 C 2.488075 1.344227 2.441132 3.674499 4.218574 12 H 3.488059 2.136848 2.699154 4.041285 4.876254 13 H 2.782382 2.147559 3.455434 4.605228 4.926878 14 C 1.344226 2.488077 3.781875 4.218574 3.674498 15 H 2.147568 2.782399 4.230479 4.926892 4.605238 16 H 2.136850 3.488063 4.663872 4.876253 4.041283 17 S 3.183618 3.183589 4.172134 4.900967 4.901015 18 O 4.053626 4.054049 5.233932 6.104174 6.103923 19 O 3.689215 3.689346 4.251780 4.716036 4.715978 6 7 8 9 10 6 C 0.000000 7 H 3.923284 0.000000 8 H 3.393931 2.492918 0.000000 9 H 2.134036 4.305729 2.458337 0.000000 10 H 1.090302 5.013416 4.305729 2.492919 0.000000 11 C 3.781875 2.636971 4.572721 5.305621 4.660277 12 H 4.663871 2.433822 4.761728 5.935218 5.614533 13 H 4.230462 3.718068 5.564479 6.011013 4.936107 14 C 2.441130 4.660278 5.305620 4.572719 2.636967 15 H 3.455439 4.936126 6.011028 5.564486 3.718065 16 H 2.699152 5.614534 5.935217 4.761725 2.433817 17 S 4.172229 4.642571 5.812143 5.812220 4.642730 18 O 5.233351 5.612677 7.052994 7.052634 5.611724 19 O 4.251634 4.716082 5.472200 5.472127 4.715859 11 12 13 14 15 11 C 0.000000 12 H 1.080656 0.000000 13 H 1.081427 1.798036 0.000000 14 C 2.945015 4.025624 2.713236 0.000000 15 H 2.713250 3.737551 2.102604 1.081429 0.000000 16 H 4.025626 5.106201 3.737539 1.080658 1.798031 17 S 3.075458 3.708698 2.948864 3.075452 2.948776 18 O 3.547290 4.106165 3.003206 3.546279 3.002267 19 O 3.916964 4.431671 4.095103 3.916651 4.094810 16 17 18 19 16 H 0.000000 17 S 3.708731 0.000000 18 O 4.104688 1.406116 0.000000 19 O 4.431237 1.403959 2.642873 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6330266 0.6209424 0.6170177 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7559513840 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.107993883616E-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= 35 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 0.000324234 -0.000005047 -0.000452870 2 6 0.000324392 0.000005073 -0.000453158 3 6 0.000151674 -0.000011032 -0.000164569 4 6 -0.000082201 0.000009185 0.000169863 5 6 -0.000082227 -0.000009111 0.000169921 6 6 0.000151549 0.000011051 -0.000164394 7 1 0.000015017 -0.000001359 -0.000018715 8 1 -0.000026082 -0.000001874 0.000032842 9 1 -0.000026081 0.000001883 0.000032846 10 1 0.000014999 0.000001359 -0.000018692 11 6 0.000473237 -0.000018304 -0.000695743 12 1 0.000041021 -0.000002164 -0.000065967 13 1 0.000046281 -0.000004100 -0.000067121 14 6 0.000472583 0.000018258 -0.000694873 15 1 0.000046214 0.000004095 -0.000067035 16 1 0.000040942 0.000002154 -0.000065860 17 16 -0.000757482 0.000004177 0.001368353 18 8 -0.000126443 -0.000001726 0.000299453 19 8 -0.001001626 -0.000002519 0.000855717 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368353 RMS 0.000338336 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 = 0.004438639 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 = 7.08401 # 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 0.787792 -0.744228 -0.814707 2 6 0 0.787983 0.744243 -0.814753 3 6 0 1.893728 1.416437 -0.110978 4 6 0 2.878400 0.728890 0.498442 5 6 0 2.878244 -0.729330 0.498437 6 6 0 1.893412 -1.416663 -0.110965 7 1 0 1.877332 2.506610 -0.112604 8 1 0 3.698320 1.228846 1.012574 9 1 0 3.698068 -1.229465 1.012550 10 1 0 1.876780 -2.506832 -0.112595 11 6 0 -0.168365 1.472394 -1.416405 12 1 0 -0.179214 2.552941 -1.414358 13 1 0 -0.991966 1.050473 -1.975962 14 6 0 -0.168787 -1.472174 -1.416240 15 1 0 -0.992334 -1.050091 -1.975758 16 1 0 -0.179912 -2.552720 -1.414123 17 16 0 -1.970283 0.000484 0.626534 18 8 0 -3.148600 -0.000652 -0.140743 19 8 0 -1.557324 0.000021 1.968429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488471 0.000000 3 C 2.527212 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 2.438231 1.346734 7 H 3.499713 2.187608 1.090297 2.129743 3.441875 8 H 3.962720 3.470450 2.134037 1.089292 2.184334 9 H 3.470451 3.962720 3.393929 2.184334 1.089292 10 H 2.187609 3.499714 3.923307 3.441875 2.129743 11 C 2.487908 1.344169 2.441208 3.674536 4.218535 12 H 3.487980 2.136911 2.699543 4.041654 4.876489 13 H 2.781546 2.147184 3.455333 4.604977 4.926345 14 C 1.344169 2.487910 3.781765 4.218534 3.674534 15 H 2.147193 2.781563 4.229718 4.926359 4.604987 16 H 2.136912 3.487983 4.663945 4.876488 4.041653 17 S 3.199804 3.199769 4.180840 4.904763 4.904819 18 O 4.062304 4.062739 5.237757 6.104548 6.104291 19 O 3.714744 3.714894 4.270823 4.729457 4.729386 6 7 8 9 10 6 C 0.000000 7 H 3.923306 0.000000 8 H 3.393928 2.492931 0.000000 9 H 2.134036 4.305730 2.458311 0.000000 10 H 1.090298 5.013442 4.305729 2.492931 0.000000 11 C 3.781765 2.637115 4.572801 5.305579 4.660127 12 H 4.663944 2.434357 4.762195 5.935469 5.614536 13 H 4.229701 3.718240 5.564346 6.010468 4.935206 14 C 2.441206 4.660127 5.305578 4.572799 2.637111 15 H 3.455337 4.935224 6.010484 5.564353 3.718237 16 H 2.699541 5.614537 5.935468 4.762192 2.434351 17 S 4.180951 4.650928 5.812999 5.813087 4.651112 18 O 5.237161 5.616685 7.051391 7.051022 5.615708 19 O 4.270650 4.733978 5.481375 5.481285 4.733714 11 12 13 14 15 11 C 0.000000 12 H 1.080604 0.000000 13 H 1.081406 1.798159 0.000000 14 C 2.944568 4.025129 2.711947 0.000000 15 H 2.711960 3.736064 2.100563 1.081408 0.000000 16 H 4.025131 5.105661 3.736052 1.080606 1.798154 17 S 3.096293 3.726688 2.971963 3.096294 2.971871 18 O 3.560756 4.118275 3.020590 3.559713 3.019617 19 O 3.943881 4.456438 4.120837 3.943524 4.120505 16 17 18 19 16 H 0.000000 17 S 3.726736 0.000000 18 O 4.116753 1.406110 0.000000 19 O 4.455941 1.404000 2.642113 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6224389 0.6179502 0.6156064 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4544430790 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.109505176504E-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=6.34D-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= 33 RMS=3.68D-08 Max=3.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.17D-09 Max=7.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000305616 -0.000005075 -0.000423802 2 6 0.000305787 0.000005116 -0.000424107 3 6 0.000142441 -0.000010695 -0.000153758 4 6 -0.000072869 0.000008517 0.000150069 5 6 -0.000072896 -0.000008451 0.000150125 6 6 0.000142307 0.000010716 -0.000153581 7 1 0.000013907 -0.000001280 -0.000017106 8 1 -0.000023985 -0.000001769 0.000029474 9 1 -0.000023984 0.000001777 0.000029477 10 1 0.000013888 0.000001280 -0.000017084 11 6 0.000449283 -0.000015885 -0.000652153 12 1 0.000038889 -0.000001824 -0.000061288 13 1 0.000044553 -0.000003341 -0.000063842 14 6 0.000448578 0.000015848 -0.000651235 15 1 0.000044480 0.000003338 -0.000063750 16 1 0.000038804 0.000001814 -0.000061176 17 16 -0.000726298 0.000004367 0.001303816 18 8 -0.000107482 -0.000001839 0.000269376 19 8 -0.000961020 -0.000002616 0.000810547 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303816 RMS 0.000320687 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 = 0.004477227 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 = 7.32831 # 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 0.793214 -0.744225 -0.822284 2 6 0 0.793410 0.744240 -0.822335 3 6 0 1.896119 1.416445 -0.113798 4 6 0 2.877332 0.728897 0.501163 5 6 0 2.877175 -0.729336 0.501159 6 6 0 1.895801 -1.416670 -0.113782 7 1 0 1.880182 2.506618 -0.116239 8 1 0 3.694589 1.228835 1.019525 9 1 0 3.694336 -1.229452 1.019502 10 1 0 1.879626 -2.506840 -0.116224 11 6 0 -0.160364 1.472202 -1.428170 12 1 0 -0.170981 2.552704 -1.427349 13 1 0 -0.982699 1.049562 -1.989008 14 6 0 -0.160799 -1.471981 -1.427987 15 1 0 -0.983082 -1.049180 -1.988783 16 1 0 -0.171697 -2.552483 -1.427088 17 16 0 -1.975197 0.000515 0.635234 18 8 0 -3.150069 -0.000679 -0.137290 19 8 0 -1.570242 -0.000016 1.979604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488465 0.000000 3 C 2.527220 1.473041 0.000000 4 C 2.874916 2.468727 1.346728 0.000000 5 C 2.468727 2.874916 2.438242 1.458234 0.000000 6 C 1.473042 2.527221 2.833115 2.438241 1.346728 7 H 3.499711 2.187607 1.090293 2.129738 3.441886 8 H 3.962726 3.470464 2.134037 1.089287 2.184331 9 H 3.470465 3.962726 3.393925 2.184332 1.089287 10 H 2.187607 3.499712 3.923321 3.441886 2.129738 11 C 2.487762 1.344117 2.441271 3.674564 4.218499 12 H 3.487910 2.136968 2.699889 4.041984 4.876699 13 H 2.780788 2.146837 3.455229 4.604738 4.925854 14 C 1.344116 2.487763 3.781668 4.218498 3.674563 15 H 2.146846 2.780806 4.229027 4.925868 4.604747 16 H 2.136970 3.487914 4.664009 4.876698 4.041983 17 S 3.216068 3.216025 4.189629 4.908721 4.908785 18 O 4.070818 4.071267 5.241450 6.104872 6.104608 19 O 3.740367 3.740539 4.290029 4.743207 4.743124 6 7 8 9 10 6 C 0.000000 7 H 3.923320 0.000000 8 H 3.393924 2.492942 0.000000 9 H 2.134037 4.305727 2.458287 0.000000 10 H 1.090293 5.013459 4.305727 2.492943 0.000000 11 C 3.781667 2.637236 4.572866 5.305539 4.659994 12 H 4.664008 2.434831 4.762610 5.935694 5.614537 13 H 4.229010 3.718382 5.564210 6.009966 4.934392 14 C 2.441269 4.659994 5.305539 4.572864 2.637232 15 H 3.455234 4.934411 6.009981 5.564217 3.718380 16 H 2.699887 5.614538 5.935693 4.762607 2.434826 17 S 4.189756 4.659314 5.814027 5.814128 4.659526 18 O 5.240838 5.620535 7.049770 7.049392 5.619531 19 O 4.289828 4.751968 5.490926 5.490818 4.751658 11 12 13 14 15 11 C 0.000000 12 H 1.080555 0.000000 13 H 1.081387 1.798272 0.000000 14 C 2.944183 4.024699 2.710802 0.000000 15 H 2.710815 3.734741 2.098743 1.081389 0.000000 16 H 4.024701 5.105187 3.734730 1.080557 1.798267 17 S 3.117229 3.744745 2.995363 3.117237 2.995266 18 O 3.574085 4.130252 3.037986 3.573005 3.036974 19 O 3.970907 4.481255 4.146891 3.970502 4.146516 16 17 18 19 16 H 0.000000 17 S 3.744808 0.000000 18 O 4.128678 1.406101 0.000000 19 O 4.480688 1.404037 2.641419 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6120213 0.6149570 0.6141631 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1541072897 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.110935926166E-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=2.54D-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=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 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 0.000289113 -0.000005106 -0.000398059 2 6 0.000289289 0.000005158 -0.000398382 3 6 0.000134351 -0.000010317 -0.000144365 4 6 -0.000064436 0.000007900 0.000132804 5 6 -0.000064466 -0.000007841 0.000132858 6 6 0.000134203 0.000010342 -0.000144185 7 1 0.000012932 -0.000001202 -0.000015712 8 1 -0.000022095 -0.000001670 0.000026542 9 1 -0.000022091 0.000001678 0.000026542 10 1 0.000012912 0.000001203 -0.000015690 11 6 0.000427967 -0.000013986 -0.000613535 12 1 0.000036984 -0.000001550 -0.000057187 13 1 0.000043007 -0.000002723 -0.000060809 14 6 0.000427211 0.000013957 -0.000612572 15 1 0.000042928 0.000002721 -0.000060713 16 1 0.000036898 0.000001539 -0.000057072 17 16 -0.000698728 0.000004583 0.001245870 18 8 -0.000090932 -0.000001960 0.000243692 19 8 -0.000925046 -0.000002726 0.000769974 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245870 RMS 0.000305048 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 = 0.004510435 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 = 7.57262 # 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 0.798630 -0.744221 -0.829784 2 6 0 0.798830 0.744236 -0.829841 3 6 0 1.898506 1.416449 -0.116589 4 6 0 2.876348 0.728904 0.503707 5 6 0 2.876191 -0.729342 0.503705 6 6 0 1.898184 -1.416673 -0.116570 7 1 0 1.882987 2.506623 -0.119759 8 1 0 3.690994 1.228825 1.026171 9 1 0 3.690741 -1.229441 1.026147 10 1 0 1.882427 -2.506844 -0.119739 11 6 0 -0.152339 1.472037 -1.439845 12 1 0 -0.162731 2.552496 -1.440137 13 1 0 -0.973315 1.048749 -2.002147 14 6 0 -0.152788 -1.471816 -1.439642 15 1 0 -0.973715 -1.048367 -2.001898 16 1 0 -0.163468 -2.552274 -1.439848 17 16 0 -1.980172 0.000550 0.643993 18 8 0 -3.151408 -0.000708 -0.134014 19 8 0 -1.583341 -0.000056 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 2.874927 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 2.438247 1.346723 7 H 3.499706 2.187606 1.090288 2.129732 3.441893 8 H 3.962732 3.470478 2.134038 1.089282 2.184328 9 H 3.470479 3.962732 3.393919 2.184329 1.089282 10 H 2.187606 3.499707 3.923327 3.441894 2.129733 11 C 2.487632 1.344068 2.441323 3.674587 4.218465 12 H 3.487848 2.137021 2.700199 4.042279 4.876887 13 H 2.780101 2.146514 3.455124 4.604510 4.925403 14 C 1.344068 2.487634 3.781580 4.218464 3.674585 15 H 2.146524 2.780119 4.228399 4.925418 4.604520 16 H 2.137023 3.487851 4.664066 4.876886 4.042277 17 S 3.232405 3.232353 4.198499 4.912837 4.912911 18 O 4.079179 4.079644 5.245023 6.105151 6.104879 19 O 3.766079 3.766274 4.309397 4.757279 4.757183 6 7 8 9 10 6 C 0.000000 7 H 3.923326 0.000000 8 H 3.393918 2.492952 0.000000 9 H 2.134037 4.305722 2.458265 0.000000 10 H 1.090289 5.013467 4.305722 2.492953 0.000000 11 C 3.781580 2.637337 4.572919 5.305503 4.659876 12 H 4.664065 2.435254 4.762979 5.935894 5.614538 13 H 4.228382 3.718499 5.564073 6.009503 4.933656 14 C 2.441321 4.659876 5.305502 4.572917 2.637333 15 H 3.455129 4.933675 6.009518 5.564080 3.718497 16 H 2.700197 5.614539 5.935893 4.762976 2.435248 17 S 4.198646 4.667732 5.815225 5.815339 4.667974 18 O 5.244391 5.624237 7.048137 7.047748 5.623203 19 O 4.309164 4.770053 5.500845 5.500719 4.769694 11 12 13 14 15 11 C 0.000000 12 H 1.080509 0.000000 13 H 1.081368 1.798376 0.000000 14 C 2.943853 4.024324 2.709783 0.000000 15 H 2.709797 3.733562 2.097116 1.081370 0.000000 16 H 4.024326 5.104770 3.733551 1.080511 1.798371 17 S 3.138252 3.762860 3.019029 3.138268 3.018927 18 O 3.587281 4.142101 3.055383 3.586160 3.054328 19 O 3.998032 4.506118 4.173234 3.997575 4.172813 16 17 18 19 16 H 0.000000 17 S 3.762940 0.000000 18 O 4.140468 1.406090 0.000000 19 O 4.505476 1.404069 2.640784 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6017796 0.6126877 0.6119636 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8550530289 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.112295379303E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.04D-07 Max=6.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.26D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=3.62D-08 Max=3.31D-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 0.000274544 -0.000005135 -0.000375346 2 6 0.000274738 0.000005198 -0.000375691 3 6 0.000127273 -0.000009933 -0.000136251 4 6 -0.000056930 0.000007324 0.000117824 5 6 -0.000056960 -0.000007266 0.000117875 6 6 0.000127121 0.000009956 -0.000136067 7 1 0.000012088 -0.000001131 -0.000014520 8 1 -0.000020409 -0.000001577 0.000024007 9 1 -0.000020404 0.000001583 0.000024007 10 1 0.000012068 0.000001132 -0.000014499 11 6 0.000408883 -0.000012489 -0.000579192 12 1 0.000035289 -0.000001328 -0.000053596 13 1 0.000041611 -0.000002223 -0.000057994 14 6 0.000408083 0.000012463 -0.000578187 15 1 0.000041529 0.000002223 -0.000057896 16 1 0.000035190 0.000001319 -0.000053469 17 16 -0.000674004 0.000004826 0.001193639 18 8 -0.000076539 -0.000002089 0.000221915 19 8 -0.000893171 -0.000002852 0.000733439 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193639 RMS 0.000291148 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 = 0.004543181 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 = 7.81693 # 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 0.804040 -0.744215 -0.837211 2 6 0 0.804245 0.744232 -0.837275 3 6 0 1.900891 1.416450 -0.119355 4 6 0 2.875447 0.728910 0.506086 5 6 0 2.875289 -0.729347 0.506085 6 6 0 1.900567 -1.416674 -0.119332 7 1 0 1.885753 2.506623 -0.123180 8 1 0 3.687529 1.228815 1.032529 9 1 0 3.687276 -1.229430 1.032505 10 1 0 1.885188 -2.506844 -0.123155 11 6 0 -0.144293 1.471894 -1.451428 12 1 0 -0.154469 2.552312 -1.452731 13 1 0 -0.963826 1.048021 -2.015357 14 6 0 -0.144757 -1.471673 -1.451203 15 1 0 -0.964246 -1.047640 -2.015082 16 1 0 -0.155229 -2.552090 -1.452411 17 16 0 -1.985205 0.000588 0.652802 18 8 0 -3.152624 -0.000741 -0.130898 19 8 0 -1.596618 -0.000101 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 2.468751 1.346718 0.000000 5 C 2.468752 2.874939 2.438253 1.458257 0.000000 6 C 1.473065 2.527227 2.833124 2.438252 1.346718 7 H 3.499699 2.187605 1.090285 2.129727 3.441898 8 H 3.962737 3.470492 2.134039 1.089277 2.184325 9 H 3.470493 3.962737 3.393912 2.184326 1.089277 10 H 2.187605 3.499700 3.923328 3.441898 2.129727 11 C 2.487517 1.344024 2.441366 3.674604 4.218435 12 H 3.487792 2.137071 2.700477 4.042542 4.877056 13 H 2.779477 2.146216 3.455021 4.604295 4.924989 14 C 1.344023 2.487518 3.781502 4.218434 3.674603 15 H 2.146225 2.779495 4.227828 4.925004 4.604305 16 H 2.137073 3.487796 4.664116 4.877055 4.042541 17 S 3.248809 3.248748 4.207450 4.917105 4.917188 18 O 4.087398 4.087880 5.248483 6.105389 6.105109 19 O 3.791875 3.792096 4.328924 4.771662 4.771551 6 7 8 9 10 6 C 0.000000 7 H 3.923327 0.000000 8 H 3.393911 2.492961 0.000000 9 H 2.134038 4.305716 2.458245 0.000000 10 H 1.090285 5.013467 4.305716 2.492962 0.000000 11 C 3.781502 2.637421 4.572963 5.305469 4.659770 12 H 4.664115 2.435630 4.763309 5.936074 5.614537 13 H 4.227810 3.718596 5.563938 6.009077 4.932989 14 C 2.441364 4.659770 5.305467 4.572961 2.637417 15 H 3.455026 4.933008 6.009092 5.563946 3.718593 16 H 2.700474 5.614538 5.936072 4.763305 2.435625 17 S 4.207617 4.676182 5.816584 5.816714 4.676458 18 O 5.247831 5.627804 7.046493 7.046092 5.626736 19 O 4.328658 4.788237 5.511119 5.510973 4.787825 11 12 13 14 15 11 C 0.000000 12 H 1.080466 0.000000 13 H 1.081351 1.798471 0.000000 14 C 2.943568 4.023997 2.708875 0.000000 15 H 2.708889 3.732509 2.095661 1.081353 0.000000 16 H 4.023999 5.104402 3.732498 1.080468 1.798466 17 S 3.159349 3.781027 3.042927 3.159373 3.042819 18 O 3.600349 4.153824 3.072771 3.599181 3.071668 19 O 4.025244 4.531024 4.199836 4.024729 4.199364 16 17 18 19 16 H 0.000000 17 S 3.781124 0.000000 18 O 4.152126 1.406078 0.000000 19 O 4.530299 1.404099 2.640201 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5917183 0.6111803 0.6089706 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5573891280 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.113591531441E-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= 31 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 0.000261641 -0.000005151 -0.000355272 2 6 0.000261840 0.000005228 -0.000355623 3 6 0.000121155 -0.000009561 -0.000129263 4 6 -0.000050359 0.000006836 0.000104854 5 6 -0.000050388 -0.000006781 0.000104906 6 6 0.000120990 0.000009581 -0.000129070 7 1 0.000011361 -0.000001067 -0.000013513 8 1 -0.000018918 -0.000001495 0.000021810 9 1 -0.000018916 0.000001500 0.000021813 10 1 0.000011339 0.000001068 -0.000013489 11 6 0.000391744 -0.000011312 -0.000548560 12 1 0.000033753 -0.000001150 -0.000050415 13 1 0.000040338 -0.000001819 -0.000055378 14 6 0.000390890 0.000011292 -0.000547500 15 1 0.000040249 0.000001818 -0.000055275 16 1 0.000033648 0.000001141 -0.000050284 17 16 -0.000651533 0.000005097 0.001146343 18 8 -0.000063994 -0.000002227 0.000203552 19 8 -0.000864840 -0.000002996 0.000700364 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146343 RMS 0.000278738 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 = 0.004590992 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 = 8.06124 # 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 0.809447 -0.744209 -0.844569 2 6 0 0.809657 0.744226 -0.844641 3 6 0 1.903278 1.416449 -0.122103 4 6 0 2.874624 0.728915 0.508311 5 6 0 2.874465 -0.729352 0.508311 6 6 0 1.902950 -1.416672 -0.122075 7 1 0 1.888487 2.506621 -0.126516 8 1 0 3.684187 1.228806 1.038621 9 1 0 3.683934 -1.229420 1.038597 10 1 0 1.887916 -2.506841 -0.126484 11 6 0 -0.136229 1.471771 -1.462920 12 1 0 -0.146199 2.552148 -1.465141 13 1 0 -0.954245 1.047367 -2.028620 14 6 0 -0.136712 -1.471549 -1.462671 15 1 0 -0.954685 -1.046986 -2.028317 16 1 0 -0.146985 -2.551926 -1.464786 17 16 0 -1.990289 0.000630 0.661656 18 8 0 -3.153725 -0.000778 -0.127922 19 8 0 -1.610070 -0.000150 2.013323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488435 0.000000 3 C 2.527225 1.473076 0.000000 4 C 2.874950 2.468765 1.346714 0.000000 5 C 2.468766 2.874950 2.438255 1.458267 0.000000 6 C 1.473076 2.527226 2.833122 2.438254 1.346713 7 H 3.499689 2.187604 1.090281 2.129721 3.441900 8 H 3.962742 3.470507 2.134040 1.089271 2.184321 9 H 3.470507 3.962743 3.393904 2.184322 1.089271 10 H 2.187605 3.499690 3.923323 3.441901 2.129721 11 C 2.487413 1.343983 2.441401 3.674618 4.218408 12 H 3.487741 2.137116 2.700726 4.042779 4.877209 13 H 2.778908 2.145938 3.454919 4.604092 4.924608 14 C 1.343983 2.487415 3.781430 4.218407 3.674617 15 H 2.145948 2.778926 4.227306 4.924623 4.604103 16 H 2.137118 3.487745 4.664159 4.877208 4.042778 17 S 3.265274 3.265204 4.216478 4.921513 4.921607 18 O 4.095485 4.095987 5.251842 6.105590 6.105299 19 O 3.817752 3.818000 4.348610 4.786342 4.786214 6 7 8 9 10 6 C 0.000000 7 H 3.923322 0.000000 8 H 3.393903 2.492970 0.000000 9 H 2.134040 4.305708 2.458226 0.000000 10 H 1.090282 5.013462 4.305708 2.492970 0.000000 11 C 3.781431 2.637492 4.572999 5.305437 4.659676 12 H 4.664158 2.435967 4.763604 5.936235 5.614535 13 H 4.227288 3.718675 5.563806 6.008684 4.932382 14 C 2.441399 4.659675 5.305436 4.572997 2.637488 15 H 3.454925 4.932402 6.008700 5.563814 3.718673 16 H 2.700724 5.614536 5.936233 4.763601 2.435961 17 S 4.216668 4.684667 5.818092 5.818239 4.684981 18 O 5.251166 5.631248 7.044838 7.044423 5.630142 19 O 4.348306 4.806528 5.521733 5.521564 4.806057 11 12 13 14 15 11 C 0.000000 12 H 1.080426 0.000000 13 H 1.081335 1.798559 0.000000 14 C 2.943320 4.023709 2.708062 0.000000 15 H 2.708076 3.731565 2.094353 1.081337 0.000000 16 H 4.023712 5.104075 3.731553 1.080428 1.798553 17 S 3.180505 3.799234 3.067023 3.180538 3.066908 18 O 3.613294 4.165429 3.090141 3.612076 3.088984 19 O 4.052532 4.555969 4.226666 4.051954 4.226138 16 17 18 19 16 H 0.000000 17 S 3.799351 0.000000 18 O 4.163658 1.406065 0.000000 19 O 4.555153 1.404127 2.639659 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5818405 0.6096414 0.6059791 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2612219343 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.114831188909E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-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= 31 RMS=3.56D-08 Max=3.25D-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 0.000250191 -0.000005142 -0.000337455 2 6 0.000250412 0.000005233 -0.000337834 3 6 0.000115821 -0.000009207 -0.000123261 4 6 -0.000044648 0.000006393 0.000093639 5 6 -0.000044680 -0.000006343 0.000093696 6 6 0.000115649 0.000009228 -0.000123056 7 1 0.000010738 -0.000001014 -0.000012656 8 1 -0.000017612 -0.000001419 0.000019906 9 1 -0.000017611 0.000001423 0.000019907 10 1 0.000010714 0.000001013 -0.000012632 11 6 0.000376207 -0.000010385 -0.000521062 12 1 0.000032361 -0.000001006 -0.000047589 13 1 0.000039161 -0.000001488 -0.000052936 14 6 0.000375303 0.000010364 -0.000519959 15 1 0.000039065 0.000001488 -0.000052829 16 1 0.000032252 0.000000996 -0.000047453 17 16 -0.000630826 0.000005388 0.001103269 18 8 -0.000053023 -0.000002370 0.000188077 19 8 -0.000839476 -0.000003151 0.000670227 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103269 RMS 0.000267584 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 = 0.004654247 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 = 8.30555 # 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 0.814852 -0.744201 -0.851865 2 6 0 0.815068 0.744219 -0.851944 3 6 0 1.905670 1.416446 -0.124837 4 6 0 2.873872 0.728920 0.510394 5 6 0 2.873712 -0.729355 0.510394 6 6 0 1.905338 -1.416668 -0.124805 7 1 0 1.891196 2.506616 -0.129783 8 1 0 3.680957 1.228797 1.044469 9 1 0 3.680703 -1.229411 1.044445 10 1 0 1.890619 -2.506836 -0.129744 11 6 0 -0.128152 1.471663 -1.474320 12 1 0 -0.137927 2.552002 -1.477376 13 1 0 -0.944583 1.046777 -2.041916 14 6 0 -0.128654 -1.471440 -1.474046 15 1 0 -0.945046 -1.046396 -2.041582 16 1 0 -0.138742 -2.551780 -1.476983 17 16 0 -1.995418 0.000676 0.670546 18 8 0 -3.154717 -0.000819 -0.125070 19 8 0 -1.623692 -0.000204 2.024601 --------------------------------------------------------------------- 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 2.874960 2.468779 1.346710 0.000000 5 C 2.468780 2.874961 2.438256 1.458275 0.000000 6 C 1.473087 2.527222 2.833115 2.438255 1.346710 7 H 3.499676 2.187604 1.090277 2.129714 3.441900 8 H 3.962747 3.470521 2.134042 1.089266 2.184317 9 H 3.470522 3.962748 3.393896 2.184318 1.089266 10 H 2.187605 3.499677 3.923315 3.441901 2.129715 11 C 2.487320 1.343946 2.441431 3.674630 4.218384 12 H 3.487694 2.137158 2.700951 4.042993 4.877347 13 H 2.778388 2.145681 3.454821 4.603903 4.924258 14 C 1.343946 2.487322 3.781366 4.218382 3.674629 15 H 2.145691 2.778407 4.226829 4.924273 4.603913 16 H 2.137160 3.487698 4.664197 4.877345 4.042991 17 S 3.281798 3.281717 4.225580 4.926050 4.926157 18 O 4.103454 4.103977 5.255108 6.105753 6.105452 19 O 3.843708 3.843987 4.368453 4.801305 4.801159 6 7 8 9 10 6 C 0.000000 7 H 3.923314 0.000000 8 H 3.393894 2.492977 0.000000 9 H 2.134042 4.305699 2.458208 0.000000 10 H 1.090278 5.013453 4.305699 2.492978 0.000000 11 C 3.781366 2.637551 4.573029 5.305408 4.659590 12 H 4.664196 2.436269 4.763869 5.936380 5.614531 13 H 4.226810 3.718740 5.563679 6.008322 4.931829 14 C 2.441428 4.659589 5.305407 4.573027 2.637547 15 H 3.454826 4.931850 6.008338 5.563687 3.718738 16 H 2.700949 5.614532 5.936378 4.763866 2.436263 17 S 4.225795 4.693190 5.819737 5.819902 4.693545 18 O 5.254406 5.634580 7.043169 7.042739 5.633433 19 O 4.368108 4.824931 5.532668 5.532474 4.824395 11 12 13 14 15 11 C 0.000000 12 H 1.080388 0.000000 13 H 1.081320 1.798639 0.000000 14 C 2.943103 4.023455 2.707330 0.000000 15 H 2.707345 3.730715 2.093173 1.081322 0.000000 16 H 4.023457 5.103782 3.730703 1.080391 1.798633 17 S 3.201708 3.817474 3.091284 3.201751 3.091161 18 O 3.626123 4.176919 3.107483 3.624848 3.106267 19 O 4.079887 4.580950 4.253696 4.079241 4.253107 16 17 18 19 16 H 0.000000 17 S 3.817612 0.000000 18 O 4.175066 1.406052 0.000000 19 O 4.580034 1.404153 2.639153 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5721482 0.6080717 0.6029903 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9666527468 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.116020054427E-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=6.38D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.93D-05 Max=9.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.89D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.93D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.21D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.53D-08 Max=3.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.88D-09 Max=7.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000239949 -0.000005133 -0.000321552 2 6 0.000240174 0.000005227 -0.000321950 3 6 0.000111162 -0.000008883 -0.000118043 4 6 -0.000039720 0.000006031 0.000083894 5 6 -0.000039757 -0.000005985 0.000083957 6 6 0.000110977 0.000008907 -0.000117832 7 1 0.000010201 -0.000000966 -0.000011932 8 1 -0.000016469 -0.000001355 0.000018247 9 1 -0.000016468 0.000001359 0.000018249 10 1 0.000010176 0.000000965 -0.000011907 11 6 0.000362016 -0.000009646 -0.000496206 12 1 0.000031085 -0.000000891 -0.000045062 13 1 0.000038058 -0.000001224 -0.000050648 14 6 0.000361059 0.000009628 -0.000495054 15 1 0.000037956 0.000001224 -0.000050535 16 1 0.000030969 0.000000881 -0.000044920 17 16 -0.000611517 0.000005719 0.001063788 18 8 -0.000043337 -0.000002527 0.000174978 19 8 -0.000816514 -0.000003333 0.000642529 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063788 RMS 0.000257471 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 = 0.004739114 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 = 8.54986 # 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 0.820259 -0.744193 -0.859104 2 6 0 0.820481 0.744211 -0.859191 3 6 0 1.908068 1.416442 -0.127565 4 6 0 2.873186 0.728924 0.512346 5 6 0 2.873025 -0.729358 0.512347 6 6 0 1.907732 -1.416663 -0.127527 7 1 0 1.893887 2.506610 -0.132993 8 1 0 3.677828 1.228789 1.050095 9 1 0 3.677574 -1.229402 1.050071 10 1 0 1.893303 -2.506829 -0.132947 11 6 0 -0.120066 1.471567 -1.485629 12 1 0 -0.129656 2.551871 -1.489445 13 1 0 -0.934852 1.046242 -2.055229 14 6 0 -0.120589 -1.471344 -1.485327 15 1 0 -0.935341 -1.045860 -2.054861 16 1 0 -0.130502 -2.551648 -1.489011 17 16 0 -2.000586 0.000727 0.679468 18 8 0 -3.155607 -0.000864 -0.122327 19 8 0 -1.637481 -0.000264 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 2.468794 1.346707 0.000000 5 C 2.468795 2.874972 2.438255 1.458282 0.000000 6 C 1.473098 2.527217 2.833105 2.438254 1.346706 7 H 3.499662 2.187604 1.090274 2.129708 3.441899 8 H 3.962752 3.470536 2.134045 1.089261 2.184313 9 H 3.470537 3.962753 3.393886 2.184314 1.089261 10 H 2.187605 3.499663 3.923303 3.441899 2.129709 11 C 2.487235 1.343912 2.441455 3.674640 4.218362 12 H 3.487650 2.137198 2.701155 4.043187 4.877472 13 H 2.777910 2.145442 3.454726 4.603725 4.923934 14 C 1.343911 2.487236 3.781306 4.218360 3.674638 15 H 2.145453 2.777930 4.226390 4.923950 4.603735 16 H 2.137200 3.487654 4.664230 4.877471 4.043185 17 S 3.298374 3.298281 4.234752 4.930705 4.930825 18 O 4.111312 4.111859 5.258288 6.105878 6.105565 19 O 3.869740 3.870052 4.388451 4.816535 4.816370 6 7 8 9 10 6 C 0.000000 7 H 3.923301 0.000000 8 H 3.393885 2.492984 0.000000 9 H 2.134044 4.305690 2.458192 0.000000 10 H 1.090275 5.013439 4.305690 2.492985 0.000000 11 C 3.781306 2.637602 4.573055 5.305381 4.659511 12 H 4.664229 2.436542 4.764110 5.936511 5.614526 13 H 4.226372 3.718794 5.563558 6.007987 4.931323 14 C 2.441453 4.659510 5.305380 4.573053 2.637598 15 H 3.454731 4.931344 6.008004 5.563566 3.718791 16 H 2.701152 5.614527 5.936509 4.764106 2.436536 17 S 4.234995 4.701751 5.821502 5.821689 4.702151 18 O 5.257558 5.637813 7.041481 7.041035 5.636618 19 O 4.388062 4.843452 5.543904 5.543683 4.842846 11 12 13 14 15 11 C 0.000000 12 H 1.080353 0.000000 13 H 1.081305 1.798713 0.000000 14 C 2.942911 4.023227 2.706668 0.000000 15 H 2.706684 3.729945 2.092103 1.081308 0.000000 16 H 4.023230 5.103519 3.729932 1.080356 1.798707 17 S 3.222944 3.835739 3.115679 3.222998 3.115549 18 O 3.638840 4.188298 3.124788 3.637501 3.123505 19 O 4.107300 4.605963 4.280899 4.106579 4.280245 16 17 18 19 16 H 0.000000 17 S 3.835900 0.000000 18 O 4.186357 1.406041 0.000000 19 O 4.604938 1.404180 2.638673 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5626423 0.6064721 0.6000054 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6737800816 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.117162807946E-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=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.90D-05 Max=9.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.89D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.19D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.49D-08 Max=3.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.83D-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 0.000230711 -0.000005103 -0.000307225 2 6 0.000230938 0.000005199 -0.000307638 3 6 0.000107032 -0.000008588 -0.000113493 4 6 -0.000035470 0.000005705 0.000075403 5 6 -0.000035513 -0.000005659 0.000075468 6 6 0.000106827 0.000008612 -0.000113275 7 1 0.000009734 -0.000000924 -0.000011315 8 1 -0.000015470 -0.000001295 0.000016788 9 1 -0.000015467 0.000001299 0.000016794 10 1 0.000009707 0.000000925 -0.000011286 11 6 0.000348898 -0.000009062 -0.000473532 12 1 0.000029902 -0.000000796 -0.000042775 13 1 0.000037012 -0.000001009 -0.000048498 14 6 0.000347882 0.000009043 -0.000472327 15 1 0.000036903 0.000001008 -0.000048378 16 1 0.000029779 0.000000788 -0.000042626 17 16 -0.000593265 0.000006071 0.001027276 18 8 -0.000034684 -0.000002692 0.000163804 19 8 -0.000795456 -0.000003524 0.000616834 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027276 RMS 0.000248204 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 = 0.004843862 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 = 8.79417 # 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 0.825667 -0.744184 -0.866290 2 6 0 0.825897 0.744203 -0.866386 3 6 0 1.910475 1.416436 -0.130289 4 6 0 2.872559 0.728927 0.514177 5 6 0 2.872397 -0.729361 0.514180 6 6 0 1.910134 -1.416656 -0.130247 7 1 0 1.896566 2.506602 -0.136161 8 1 0 3.674790 1.228782 1.055517 9 1 0 3.674535 -1.229394 1.055493 10 1 0 1.895975 -2.506821 -0.136106 11 6 0 -0.111972 1.471481 -1.496848 12 1 0 -0.121391 2.551751 -1.501355 13 1 0 -0.925062 1.045754 -2.068542 14 6 0 -0.112519 -1.471258 -1.496515 15 1 0 -0.925579 -1.045372 -2.068137 16 1 0 -0.122271 -2.551527 -1.500877 17 16 0 -2.005787 0.000784 0.688416 18 8 0 -3.156398 -0.000915 -0.119678 19 8 0 -1.651434 -0.000329 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 2.468809 1.346704 0.000000 5 C 2.468810 2.874982 2.438253 1.458288 0.000000 6 C 1.473108 2.527209 2.833092 2.438252 1.346704 7 H 3.499646 2.187605 1.090271 2.129702 3.441896 8 H 3.962756 3.470551 2.134047 1.089256 2.184309 9 H 3.470551 3.962757 3.393877 2.184309 1.089255 10 H 2.187605 3.499647 3.923288 3.441896 2.129703 11 C 2.487156 1.343880 2.441477 3.674648 4.218342 12 H 3.487608 2.137234 2.701341 4.043365 4.877586 13 H 2.777470 2.145220 3.454635 4.603558 4.923636 14 C 1.343880 2.487157 3.781250 4.218340 3.674647 15 H 2.145231 2.777490 4.225986 4.923651 4.603569 16 H 2.137236 3.487612 4.664258 4.877585 4.043363 17 S 3.314999 3.314893 4.243991 4.935465 4.935600 18 O 4.119067 4.119641 5.261387 6.105961 6.105635 19 O 3.895848 3.896196 4.408603 4.832020 4.831833 6 7 8 9 10 6 C 0.000000 7 H 3.923286 0.000000 8 H 3.393875 2.492990 0.000000 9 H 2.134047 4.305680 2.458176 0.000000 10 H 1.090272 5.013423 4.305680 2.492991 0.000000 11 C 3.781250 2.637645 4.573078 5.305357 4.659438 12 H 4.664257 2.436790 4.764329 5.936631 5.614518 13 H 4.225967 3.718839 5.563442 6.007677 4.930856 14 C 2.441474 4.659437 5.305355 4.573075 2.637641 15 H 3.454641 4.930878 6.007694 5.563450 3.718836 16 H 2.701339 5.614519 5.936629 4.764326 2.436783 17 S 4.244265 4.710352 5.823375 5.823585 4.710803 18 O 5.260625 5.640954 7.039770 7.039306 5.639707 19 O 4.408165 4.862095 5.555426 5.555175 4.861412 11 12 13 14 15 11 C 0.000000 12 H 1.080320 0.000000 13 H 1.081292 1.798781 0.000000 14 C 2.942739 4.023021 2.706065 0.000000 15 H 2.706082 3.729243 2.091126 1.081295 0.000000 16 H 4.023024 5.103278 3.729229 1.080323 1.798775 17 S 3.244205 3.854021 3.140183 3.244271 3.140044 18 O 3.651448 4.199571 3.142044 3.650039 3.140690 19 O 4.134765 4.631007 4.308253 4.133962 4.307527 16 17 18 19 16 H 0.000000 17 S 3.854209 0.000000 18 O 4.197530 1.406031 0.000000 19 O 4.629863 1.404207 2.638215 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5533228 0.6048438 0.5970255 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3826952240 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.118263224779E-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= 28 RMS=3.46D-08 Max=3.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.77D-09 Max=7.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000222222 -0.000005070 -0.000294148 2 6 0.000222475 0.000005181 -0.000294588 3 6 0.000103335 -0.000008320 -0.000109453 4 6 -0.000031825 0.000005443 0.000067923 5 6 -0.000031865 -0.000005399 0.000067989 6 6 0.000103126 0.000008340 -0.000109212 7 1 0.000009329 -0.000000889 -0.000010785 8 1 -0.000014589 -0.000001245 0.000015499 9 1 -0.000014588 0.000001248 0.000015503 10 1 0.000009300 0.000000890 -0.000010757 11 6 0.000336638 -0.000008596 -0.000452641 12 1 0.000028800 -0.000000723 -0.000040698 13 1 0.000035998 -0.000000832 -0.000046451 14 6 0.000335568 0.000008575 -0.000451380 15 1 0.000035884 0.000000832 -0.000046328 16 1 0.000028669 0.000000714 -0.000040542 17 16 -0.000575786 0.000006453 0.000993184 18 8 -0.000026831 -0.000002873 0.000154162 19 8 -0.000775860 -0.000003728 0.000592724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993184 RMS 0.000239611 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 = 0.004972422 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 = 9.03848 # 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 0.831078 -0.744174 -0.873428 2 6 0 0.831316 0.744194 -0.873535 3 6 0 1.912893 1.416429 -0.133016 4 6 0 2.871986 0.728930 0.515898 5 6 0 2.871823 -0.729363 0.515903 6 6 0 1.912546 -1.416649 -0.132967 7 1 0 1.899239 2.506593 -0.139297 8 1 0 3.671833 1.228775 1.060754 9 1 0 3.671576 -1.229386 1.060730 10 1 0 1.898639 -2.506811 -0.139233 11 6 0 -0.103876 1.471404 -1.507979 12 1 0 -0.113134 2.551640 -1.513117 13 1 0 -0.915225 1.045305 -2.081841 14 6 0 -0.104448 -1.471179 -1.507612 15 1 0 -0.915773 -1.044923 -2.081397 16 1 0 -0.114051 -2.551416 -1.512590 17 16 0 -2.011016 0.000846 0.697388 18 8 0 -3.157091 -0.000970 -0.117113 19 8 0 -1.665546 -0.000401 2.058464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488368 0.000000 3 C 2.527199 1.473118 0.000000 4 C 2.874990 2.468824 1.346702 0.000000 5 C 2.468825 2.874991 2.438251 1.458293 0.000000 6 C 1.473118 2.527200 2.833078 2.438249 1.346702 7 H 3.499628 2.187605 1.090268 2.129696 3.441892 8 H 3.962760 3.470566 2.134050 1.089250 2.184304 9 H 3.470566 3.962761 3.393867 2.184305 1.089250 10 H 2.187605 3.499630 3.923271 3.441892 2.129697 11 C 2.487082 1.343852 2.441495 3.674657 4.218323 12 H 3.487568 2.137268 2.701512 4.043528 4.877691 13 H 2.777062 2.145013 3.454548 4.603403 4.923358 14 C 1.343851 2.487083 3.781198 4.218321 3.674655 15 H 2.145024 2.777083 4.225611 4.923374 4.603414 16 H 2.137270 3.487572 4.664282 4.877690 4.043526 17 S 3.331668 3.331548 4.253294 4.940319 4.940471 18 O 4.126724 4.127327 5.264410 6.105999 6.105658 19 O 3.922030 3.922417 4.428907 4.847745 4.847535 6 7 8 9 10 6 C 0.000000 7 H 3.923269 0.000000 8 H 3.393866 2.492996 0.000000 9 H 2.134050 4.305669 2.458161 0.000000 10 H 1.090269 5.013404 4.305669 2.492997 0.000000 11 C 3.781198 2.637684 4.573098 5.305334 4.659369 12 H 4.664280 2.437017 4.764531 5.936740 5.614509 13 H 4.225591 3.718877 5.563332 6.007389 4.930425 14 C 2.441493 4.659368 5.305332 4.573096 2.637679 15 H 3.454554 4.930447 6.007407 5.563341 3.718875 16 H 2.701510 5.614511 5.936738 4.764527 2.437010 17 S 4.253601 4.718994 5.825342 5.825577 4.719500 18 O 5.263612 5.644009 7.038028 7.037543 5.642706 19 O 4.428417 4.880867 5.567217 5.566934 4.880100 11 12 13 14 15 11 C 0.000000 12 H 1.080289 0.000000 13 H 1.081280 1.798845 0.000000 14 C 2.942582 4.022832 2.705511 0.000000 15 H 2.705528 3.728597 2.090228 1.081282 0.000000 16 H 4.022836 5.103057 3.728583 1.080292 1.798839 17 S 3.265481 3.872317 3.164770 3.265560 3.164622 18 O 3.663948 4.210739 3.159242 3.662462 3.157808 19 O 4.162275 4.656081 4.335737 4.161384 4.334931 16 17 18 19 16 H 0.000000 17 S 3.872534 0.000000 18 O 4.208589 1.406024 0.000000 19 O 4.654809 1.404236 2.637772 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5441892 0.6031878 0.5940519 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0934850632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.119324277085E-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= 28 RMS=3.42D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.72D-09 Max=7.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000214353 -0.000005013 -0.000282079 2 6 0.000214614 0.000005129 -0.000282544 3 6 0.000099963 -0.000008073 -0.000105822 4 6 -0.000028659 0.000005204 0.000061280 5 6 -0.000028702 -0.000005162 0.000061352 6 6 0.000099738 0.000008096 -0.000105565 7 1 0.000008965 -0.000000859 -0.000010319 8 1 -0.000013812 -0.000001201 0.000014345 9 1 -0.000013808 0.000001205 0.000014349 10 1 0.000008934 0.000000859 -0.000010289 11 6 0.000325012 -0.000008210 -0.000433153 12 1 0.000027758 -0.000000663 -0.000038784 13 1 0.000035007 -0.000000690 -0.000044501 14 6 0.000323881 0.000008184 -0.000431836 15 1 0.000034886 0.000000690 -0.000044372 16 1 0.000027620 0.000000655 -0.000038620 17 16 -0.000558840 0.000006867 0.000961004 18 8 -0.000019577 -0.000003063 0.000145703 19 8 -0.000757334 -0.000003955 0.000569851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000961004 RMS 0.000231538 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 = 0.005121097 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 = 9.28279 # 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 0.836493 -0.744163 -0.880522 2 6 0 0.836740 0.744184 -0.880640 3 6 0 1.915322 1.416421 -0.135750 4 6 0 2.871462 0.728932 0.517516 5 6 0 2.871297 -0.729365 0.517522 6 6 0 1.914970 -1.416640 -0.135694 7 1 0 1.901909 2.506583 -0.142412 8 1 0 3.668947 1.228768 1.065820 9 1 0 3.668691 -1.229379 1.065796 10 1 0 1.901299 -2.506800 -0.142338 11 6 0 -0.095779 1.471332 -1.519021 12 1 0 -0.104887 2.551538 -1.524738 13 1 0 -0.905350 1.044890 -2.095114 14 6 0 -0.096379 -1.471106 -1.518619 15 1 0 -0.905932 -1.044507 -2.094626 16 1 0 -0.105846 -2.551313 -1.524158 17 16 0 -2.016267 0.000915 0.706380 18 8 0 -3.157687 -0.001032 -0.114624 19 8 0 -1.679817 -0.000480 2.069746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488347 0.000000 3 C 2.527189 1.473127 0.000000 4 C 2.874999 2.468839 1.346700 0.000000 5 C 2.468840 2.875000 2.438247 1.458297 0.000000 6 C 1.473128 2.527189 2.833061 2.438246 1.346700 7 H 3.499610 2.187605 1.090265 2.129690 3.441887 8 H 3.962764 3.470580 2.134053 1.089245 2.184299 9 H 3.470581 3.962765 3.393858 2.184300 1.089245 10 H 2.187606 3.499611 3.923252 3.441887 2.129692 11 C 2.487012 1.343825 2.441512 3.674665 4.218307 12 H 3.487528 2.137300 2.701670 4.043680 4.877788 13 H 2.776682 2.144819 3.454466 4.603257 4.923100 14 C 1.343824 2.487014 3.781148 4.218304 3.674663 15 H 2.144831 2.776704 4.225262 4.923117 4.603269 16 H 2.137302 3.487533 4.664302 4.877787 4.043678 17 S 3.348379 3.348243 4.262656 4.945258 4.945428 18 O 4.134285 4.134921 5.267356 6.105987 6.105630 19 O 3.948286 3.948716 4.449365 4.863703 4.863467 6 7 8 9 10 6 C 0.000000 7 H 3.923251 0.000000 8 H 3.393856 2.493002 0.000000 9 H 2.134053 4.305658 2.458146 0.000000 10 H 1.090266 5.013384 4.305658 2.493003 0.000000 11 C 3.781149 2.637718 4.573117 5.305313 4.659304 12 H 4.664301 2.437227 4.764718 5.936841 5.614499 13 H 4.225241 3.718910 5.563228 6.007121 4.930022 14 C 2.441509 4.659303 5.305310 4.573114 2.637713 15 H 3.454472 4.930046 6.007139 5.563237 3.718908 16 H 2.701668 5.614500 5.936839 4.764713 2.437219 17 S 4.263000 4.727677 5.827391 5.827653 4.728243 18 O 5.266520 5.646983 7.036248 7.035741 5.645616 19 O 4.448816 4.899773 5.579265 5.578946 4.898914 11 12 13 14 15 11 C 0.000000 12 H 1.080260 0.000000 13 H 1.081268 1.798904 0.000000 14 C 2.942438 4.022657 2.704999 0.000000 15 H 2.705017 3.728000 2.089398 1.081271 0.000000 16 H 4.022661 5.102851 3.727985 1.080263 1.798898 17 S 3.286763 3.890622 3.189418 3.286858 3.189261 18 O 3.676338 4.221803 3.176368 3.674769 3.174846 19 O 4.189827 4.681187 4.363330 4.188839 4.362440 16 17 18 19 16 H 0.000000 17 S 3.890871 0.000000 18 O 4.219533 1.406019 0.000000 19 O 4.679773 1.404267 2.637341 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5352408 0.6015051 0.5910857 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8062309966 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.120348241018E-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=6.42D-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 0.000206922 -0.000004957 -0.000270770 2 6 0.000207195 0.000005080 -0.000271262 3 6 0.000096840 -0.000007851 -0.000102491 4 6 -0.000025902 0.000005012 0.000055311 5 6 -0.000025948 -0.000004969 0.000055396 6 6 0.000096600 0.000007872 -0.000102223 7 1 0.000008637 -0.000000832 -0.000009911 8 1 -0.000013111 -0.000001161 0.000013296 9 1 -0.000013109 0.000001164 0.000013300 10 1 0.000008605 0.000000833 -0.000009879 11 6 0.000313852 -0.000007895 -0.000414769 12 1 0.000026758 -0.000000617 -0.000037000 13 1 0.000034023 -0.000000572 -0.000042623 14 6 0.000312655 0.000007867 -0.000413390 15 1 0.000033894 0.000000572 -0.000042491 16 1 0.000026613 0.000000607 -0.000036827 17 16 -0.000542218 0.000007288 0.000930289 18 8 -0.000012755 -0.000003252 0.000138137 19 8 -0.000739550 -0.000004189 0.000547908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930289 RMS 0.000223855 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 = 0.005293131 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 = 9.52710 # 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 0.841912 -0.744152 -0.887575 2 6 0 0.842168 0.744174 -0.887705 3 6 0 1.917764 1.416413 -0.138492 4 6 0 2.870982 0.728934 0.519038 5 6 0 2.870815 -0.729366 0.519045 6 6 0 1.917405 -1.416631 -0.138429 7 1 0 1.904581 2.506573 -0.145514 8 1 0 3.666127 1.228761 1.070727 9 1 0 3.665870 -1.229371 1.070703 10 1 0 1.903961 -2.506789 -0.145429 11 6 0 -0.087685 1.471264 -1.529976 12 1 0 -0.096654 2.551441 -1.536223 13 1 0 -0.895447 1.044503 -2.108346 14 6 0 -0.088315 -1.471037 -1.529534 15 1 0 -0.896065 -1.044120 -2.107812 16 1 0 -0.097658 -2.551215 -1.535586 17 16 0 -2.021536 0.000990 0.715391 18 8 0 -3.158183 -0.001099 -0.112203 19 8 0 -1.694247 -0.000567 2.081018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488326 0.000000 3 C 2.527177 1.473136 0.000000 4 C 2.875007 2.468854 1.346699 0.000000 5 C 2.468855 2.875009 2.438244 1.458301 0.000000 6 C 1.473137 2.527177 2.833044 2.438242 1.346698 7 H 3.499590 2.187605 1.090262 2.129685 3.441882 8 H 3.962767 3.470594 2.134057 1.089240 2.184293 9 H 3.470595 3.962768 3.393848 2.184295 1.089240 10 H 2.187606 3.499591 3.923233 3.441882 2.129686 11 C 2.486945 1.343800 2.441528 3.674672 4.218292 12 H 3.487489 2.137330 2.701818 4.043822 4.877879 13 H 2.776326 2.144638 3.454388 4.603121 4.922858 14 C 1.343799 2.486947 3.781100 4.218289 3.674671 15 H 2.144650 2.776348 4.224935 4.922875 4.603133 16 H 2.137332 3.487494 4.664319 4.877877 4.043819 17 S 3.365126 3.364973 4.272075 4.950272 4.950462 18 O 4.141750 4.142420 5.270225 6.105919 6.105544 19 O 3.974615 3.975092 4.469975 4.879884 4.879620 6 7 8 9 10 6 C 0.000000 7 H 3.923231 0.000000 8 H 3.393846 2.493008 0.000000 9 H 2.134056 4.305648 2.458133 0.000000 10 H 1.090264 5.013362 4.305647 2.493009 0.000000 11 C 3.781101 2.637749 4.573135 5.305293 4.659242 12 H 4.664317 2.437422 4.764892 5.936935 5.614487 13 H 4.224913 3.718940 5.563130 6.006869 4.929646 14 C 2.441525 4.659241 5.305290 4.573132 2.637744 15 H 3.454395 4.929670 6.006887 5.563140 3.718937 16 H 2.701815 5.614488 5.936932 4.764887 2.437414 17 S 4.272460 4.736401 5.829511 5.829805 4.737035 18 O 5.269347 5.649877 7.034422 7.033891 5.648441 19 O 4.469364 4.918816 5.591560 5.591203 4.917857 11 12 13 14 15 11 C 0.000000 12 H 1.080232 0.000000 13 H 1.081258 1.798960 0.000000 14 C 2.942302 4.022492 2.704520 0.000000 15 H 2.704539 3.727443 2.088623 1.081260 0.000000 16 H 4.022496 5.102657 3.727427 1.080236 1.798953 17 S 3.308045 3.908930 3.214108 3.308156 3.213940 18 O 3.688617 4.232760 3.193407 3.686955 3.191790 19 O 4.217417 4.706324 4.391017 4.216324 4.390033 16 17 18 19 16 H 0.000000 17 S 3.909215 0.000000 18 O 4.230358 1.406017 0.000000 19 O 4.704757 1.404300 2.636917 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5264767 0.5997969 0.5881280 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5210105879 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.121336800688E-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=6.43D-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=7.62D-09 Max=6.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000199801 -0.000004893 -0.000260055 2 6 0.000200092 0.000005027 -0.000260563 3 6 0.000093879 -0.000007649 -0.000099366 4 6 -0.000023465 0.000004856 0.000049881 5 6 -0.000023513 -0.000004812 0.000049969 6 6 0.000093628 0.000007664 -0.000099074 7 1 0.000008340 -0.000000810 -0.000009549 8 1 -0.000012472 -0.000001126 0.000012328 9 1 -0.000012472 0.000001128 0.000012332 10 1 0.000008306 0.000000809 -0.000009513 11 6 0.000302995 -0.000007622 -0.000397207 12 1 0.000025790 -0.000000578 -0.000035315 13 1 0.000033036 -0.000000474 -0.000040808 14 6 0.000301731 0.000007590 -0.000395759 15 1 0.000032902 0.000000475 -0.000040672 16 1 0.000025634 0.000000570 -0.000035136 17 16 -0.000525767 0.000007764 0.000900656 18 8 -0.000006214 -0.000003467 0.000131225 19 8 -0.000722230 -0.000004452 0.000526626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900656 RMS 0.000216453 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 = 0.005493134 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 = 9.77142 # 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 0.847335 -0.744140 -0.894589 2 6 0 0.847601 0.744163 -0.894732 3 6 0 1.920219 1.416404 -0.141248 4 6 0 2.870543 0.728936 0.520467 5 6 0 2.870374 -0.729367 0.520477 6 6 0 1.919853 -1.416621 -0.141176 7 1 0 1.907258 2.506562 -0.148610 8 1 0 3.663368 1.228755 1.075483 9 1 0 3.663109 -1.229365 1.075460 10 1 0 1.906626 -2.506777 -0.148513 11 6 0 -0.079597 1.471200 -1.540842 12 1 0 -0.088438 2.551349 -1.547579 13 1 0 -0.885525 1.044140 -2.121528 14 6 0 -0.080261 -1.470972 -1.540358 15 1 0 -0.886183 -1.043756 -2.120943 16 1 0 -0.089490 -2.551123 -1.546879 17 16 0 -2.026819 0.001074 0.724420 18 8 0 -3.158577 -0.001174 -0.109848 19 8 0 -1.708835 -0.000662 2.092280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488303 0.000000 3 C 2.527163 1.473145 0.000000 4 C 2.875015 2.468869 1.346698 0.000000 5 C 2.468870 2.875016 2.438239 1.458304 0.000000 6 C 1.473145 2.527164 2.833026 2.438237 1.346697 7 H 3.499569 2.187605 1.090259 2.129680 3.441876 8 H 3.962769 3.470608 2.134060 1.089235 2.184288 9 H 3.470608 3.962771 3.393838 2.184289 1.089235 10 H 2.187606 3.499570 3.923212 3.441876 2.129681 11 C 2.486881 1.343777 2.441543 3.674681 4.218277 12 H 3.487451 2.137358 2.701957 4.043955 4.877963 13 H 2.775991 2.144468 3.454315 4.602993 4.922631 14 C 1.343777 2.486882 3.781054 4.218274 3.674679 15 H 2.144480 2.776014 4.224627 4.922649 4.603005 16 H 2.137361 3.487455 4.664333 4.877961 4.043952 17 S 3.381907 3.381734 4.281548 4.955354 4.955566 18 O 4.149114 4.149824 5.273015 6.105788 6.105393 19 O 4.001019 4.001546 4.490742 4.896286 4.895991 6 7 8 9 10 6 C 0.000000 7 H 3.923210 0.000000 8 H 3.393836 2.493014 0.000000 9 H 2.134060 4.305637 2.458119 0.000000 10 H 1.090261 5.013339 4.305637 2.493015 0.000000 11 C 3.781055 2.637778 4.573153 5.305274 4.659181 12 H 4.664332 2.437605 4.765056 5.937022 5.614473 13 H 4.224605 3.718967 5.563038 6.006632 4.929291 14 C 2.441540 4.659180 5.305271 4.573149 2.637773 15 H 3.454322 4.929317 6.006651 5.563048 3.718964 16 H 2.701954 5.614475 5.937020 4.765051 2.437597 17 S 4.281978 4.745167 5.831696 5.832023 4.745874 18 O 5.272089 5.652692 7.032544 7.031985 5.651180 19 O 4.490061 4.938005 5.604097 5.603696 4.936935 11 12 13 14 15 11 C 0.000000 12 H 1.080206 0.000000 13 H 1.081248 1.799012 0.000000 14 C 2.942172 4.022336 2.704070 0.000000 15 H 2.704090 3.726919 2.087896 1.081251 0.000000 16 H 4.022340 5.102472 3.726903 1.080210 1.799006 17 S 3.329318 3.927239 3.238820 3.329449 3.238643 18 O 3.700777 4.243607 3.210343 3.699013 3.208622 19 O 4.245041 4.731493 4.418782 4.243834 4.417697 16 17 18 19 16 H 0.000000 17 S 3.927563 0.000000 18 O 4.241060 1.406017 0.000000 19 O 4.729758 1.404336 2.636499 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5178961 0.5980641 0.5851799 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2378974163 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.chk" B after Tr= 0.000373 0.000000 -0.000496 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122291147876E-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=6.44D-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 0.000192862 -0.000004825 -0.000249705 2 6 0.000193165 0.000004965 -0.000250251 3 6 0.000091067 -0.000007451 -0.000096434 4 6 -0.000021282 0.000004700 0.000044887 5 6 -0.000021336 -0.000004657 0.000044984 6 6 0.000090793 0.000007470 -0.000096125 7 1 0.000008057 -0.000000788 -0.000009206 8 1 -0.000011883 -0.000001094 0.000011429 9 1 -0.000011881 0.000001096 0.000011434 10 1 0.000008020 0.000000788 -0.000009169 11 6 0.000292323 -0.000007388 -0.000380270 12 1 0.000024842 -0.000000547 -0.000033711 13 1 0.000032037 -0.000000392 -0.000039033 14 6 0.000290988 0.000007352 -0.000378759 15 1 0.000031892 0.000000392 -0.000038888 16 1 0.000024680 0.000000537 -0.000033522 17 16 -0.000509356 0.000008254 0.000871783 18 8 0.000000177 -0.000003686 0.000124810 19 8 -0.000705165 -0.000004726 0.000505747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871783 RMS 0.000209242 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 = 0.005718868 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 = 10.01573 # 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 0.852760 -0.744127 -0.901566 2 6 0 0.853038 0.744152 -0.901723 3 6 0 1.922689 1.416396 -0.144019 4 6 0 2.870143 0.728938 0.521808 5 6 0 2.869971 -0.729368 0.521821 6 6 0 1.922314 -1.416611 -0.143938 7 1 0 1.909942 2.506550 -0.151707 8 1 0 3.660665 1.228748 1.080097 9 1 0 3.660404 -1.229358 1.080074 10 1 0 1.909298 -2.506765 -0.151596 11 6 0 -0.071519 1.471139 -1.551621 12 1 0 -0.080241 2.551261 -1.558810 13 1 0 -0.875593 1.043797 -2.134647 14 6 0 -0.072219 -1.470909 -1.551090 15 1 0 -0.876295 -1.043412 -2.134007 16 1 0 -0.081347 -2.551033 -1.558042 17 16 0 -2.032112 0.001166 0.733466 18 8 0 -3.158863 -0.001256 -0.107558 19 8 0 -1.723585 -0.000767 2.103530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488279 0.000000 3 C 2.527149 1.473153 0.000000 4 C 2.875021 2.468883 1.346697 0.000000 5 C 2.468884 2.875023 2.438235 1.458306 0.000000 6 C 1.473154 2.527150 2.833007 2.438233 1.346697 7 H 3.499547 2.187605 1.090256 2.129675 3.441869 8 H 3.962771 3.470621 2.134064 1.089230 2.184282 9 H 3.470621 3.962773 3.393828 2.184284 1.089229 10 H 2.187606 3.499548 3.923191 3.441870 2.129677 11 C 2.486818 1.343756 2.441558 3.674689 4.218264 12 H 3.487412 2.137385 2.702088 4.044082 4.878043 13 H 2.775674 2.144308 3.454246 4.602872 4.922417 14 C 1.343755 2.486820 3.781009 4.218261 3.674687 15 H 2.144321 2.775699 4.224336 4.922436 4.602886 16 H 2.137388 3.487417 4.664345 4.878041 4.044079 17 S 3.398717 3.398523 4.291073 4.960499 4.960735 18 O 4.156372 4.157124 5.275721 6.105587 6.105171 19 O 4.027497 4.028080 4.511667 4.912906 4.912578 6 7 8 9 10 6 C 0.000000 7 H 3.923189 0.000000 8 H 3.393825 2.493020 0.000000 9 H 2.134063 4.305626 2.458106 0.000000 10 H 1.090258 5.013316 4.305626 2.493021 0.000000 11 C 3.781010 2.637806 4.573170 5.305257 4.659123 12 H 4.664343 2.437778 4.765211 5.937105 5.614458 13 H 4.224313 3.718993 5.562951 6.006408 4.928956 14 C 2.441554 4.659122 5.305253 4.573166 2.637801 15 H 3.454253 4.928982 6.006428 5.562961 3.718990 16 H 2.702085 5.614460 5.937102 4.765206 2.437769 17 S 4.291552 4.753975 5.833937 5.834301 4.754763 18 O 5.274744 5.655425 7.030604 7.030015 5.653829 19 O 4.510910 4.957344 5.616873 5.616425 4.956153 11 12 13 14 15 11 C 0.000000 12 H 1.080182 0.000000 13 H 1.081239 1.799062 0.000000 14 C 2.942047 4.022185 2.703644 0.000000 15 H 2.703665 3.726423 2.087209 1.081242 0.000000 16 H 4.022189 5.102295 3.726406 1.080186 1.799055 17 S 3.350577 3.945544 3.263539 3.350729 3.263351 18 O 3.712810 4.254338 3.227158 3.710935 3.225322 19 O 4.272699 4.756696 4.446611 4.271367 4.445416 16 17 18 19 16 H 0.000000 17 S 3.945911 0.000000 18 O 4.251632 1.406021 0.000000 19 O 4.754778 1.404374 2.636083 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5094984 0.5963076 0.5822423 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9569655892 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.123212074865E-01 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-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=2.09D-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=2.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.51D-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 0.000186038 -0.000004742 -0.000239639 2 6 0.000186354 0.000004884 -0.000240220 3 6 0.000088329 -0.000007264 -0.000093598 4 6 -0.000019288 0.000004566 0.000040238 5 6 -0.000019348 -0.000004523 0.000040340 6 6 0.000088031 0.000007286 -0.000093269 7 1 0.000007789 -0.000000767 -0.000008888 8 1 -0.000011328 -0.000001063 0.000010579 9 1 -0.000011325 0.000001067 0.000010587 10 1 0.000007748 0.000000768 -0.000008848 11 6 0.000281732 -0.000007166 -0.000363775 12 1 0.000023902 -0.000000520 -0.000032160 13 1 0.000031012 -0.000000325 -0.000037288 14 6 0.000280318 0.000007126 -0.000362194 15 1 0.000030861 0.000000321 -0.000037136 16 1 0.000023733 0.000000511 -0.000031963 17 16 -0.000492861 0.000008760 0.000843367 18 8 0.000006451 -0.000003908 0.000118694 19 8 -0.000688148 -0.000005013 0.000485174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843367 RMS 0.000202148 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 = 0.005963526 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 = 10.26004 # 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 0.858186 -0.744114 -0.908505 2 6 0 0.858477 0.744141 -0.908677 3 6 0 1.925174 1.416387 -0.146807 4 6 0 2.869780 0.728939 0.523063 5 6 0 2.869606 -0.729369 0.523079 6 6 0 1.924790 -1.416601 -0.146716 7 1 0 1.912637 2.506539 -0.154810 8 1 0 3.658016 1.228742 1.084571 9 1 0 3.657754 -1.229351 1.084549 10 1 0 1.911979 -2.506753 -0.154683 11 6 0 -0.063453 1.471078 -1.562309 12 1 0 -0.072065 2.551176 -1.569918 13 1 0 -0.865660 1.043470 -2.147693 14 6 0 -0.064193 -1.470847 -1.561728 15 1 0 -0.866409 -1.043086 -2.146993 16 1 0 -0.073230 -2.550947 -1.569076 17 16 0 -2.037412 0.001267 0.742529 18 8 0 -3.159034 -0.001346 -0.105333 19 8 0 -1.738500 -0.000883 2.114765 --------------------------------------------------------------------- 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 2.875027 2.468897 1.346697 0.000000 5 C 2.468898 2.875030 2.438230 1.458308 0.000000 6 C 1.473161 2.527135 2.832988 2.438228 1.346696 7 H 3.499524 2.187605 1.090254 2.129670 3.441863 8 H 3.962772 3.470634 2.134068 1.089225 2.184276 9 H 3.470634 3.962774 3.393818 2.184278 1.089224 10 H 2.187606 3.499526 3.923169 3.441864 2.129672 11 C 2.486757 1.343737 2.441572 3.674698 4.218252 12 H 3.487373 2.137411 2.702213 4.044202 4.878118 13 H 2.775373 2.144157 3.454181 4.602759 4.922215 14 C 1.343736 2.486758 3.780966 4.218248 3.674696 15 H 2.144171 2.775399 4.224060 4.922234 4.602773 16 H 2.137414 3.487378 4.664355 4.878116 4.044199 17 S 3.415552 3.415335 4.300647 4.965703 4.965965 18 O 4.163514 4.164314 5.278338 6.105309 6.104869 19 O 4.054051 4.054695 4.532754 4.929746 4.929381 6 7 8 9 10 6 C 0.000000 7 H 3.923167 0.000000 8 H 3.393815 2.493026 0.000000 9 H 2.134067 4.305615 2.458094 0.000000 10 H 1.090256 5.013292 4.305615 2.493027 0.000000 11 C 3.780967 2.637833 4.573187 5.305240 4.659065 12 H 4.664353 2.437943 4.765359 5.937182 5.614442 13 H 4.224035 3.719017 5.562869 6.006196 4.928636 14 C 2.441568 4.659064 5.305236 4.573183 2.637827 15 H 3.454188 4.928664 6.006217 5.562879 3.719014 16 H 2.702209 5.614444 5.937179 4.765353 2.437933 17 S 4.301180 4.762824 5.836230 5.836636 4.763701 18 O 5.277303 5.658073 7.028596 7.027974 5.656384 19 O 4.531914 4.976840 5.629890 5.629390 4.975518 11 12 13 14 15 11 C 0.000000 12 H 1.080158 0.000000 13 H 1.081230 1.799109 0.000000 14 C 2.941926 4.022039 2.703238 0.000000 15 H 2.703260 3.725951 2.086556 1.081234 0.000000 16 H 4.022043 5.102123 3.725934 1.080163 1.799102 17 S 3.371815 3.963841 3.288248 3.371990 3.288048 18 O 3.724706 4.264945 3.243831 3.722709 3.241871 19 O 4.300387 4.781934 4.474491 4.298918 4.473177 16 17 18 19 16 H 0.000000 17 S 3.964256 0.000000 18 O 4.262065 1.406028 0.000000 19 O 4.779816 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): 1.5012832 0.5945282 0.5793162 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6782854696 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.chk" B after Tr= 0.000375 0.000000 -0.000493 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124100060067E-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=6.46D-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=2.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.45D-09 Max=6.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000179263 -0.000004659 -0.000229792 2 6 0.000179600 0.000004819 -0.000230397 3 6 0.000085606 -0.000007088 -0.000090776 4 6 -0.000017418 0.000004453 0.000035830 5 6 -0.000017481 -0.000004404 0.000035953 6 6 0.000085298 0.000007105 -0.000090423 7 1 0.000007536 -0.000000749 -0.000008594 8 1 -0.000010796 -0.000001036 0.000009770 9 1 -0.000010795 0.000001037 0.000009776 10 1 0.000007494 0.000000747 -0.000008550 11 6 0.000271111 -0.000006964 -0.000347542 12 1 0.000022977 -0.000000500 -0.000030667 13 1 0.000029967 -0.000000261 -0.000035566 14 6 0.000269625 0.000006915 -0.000345882 15 1 0.000029805 0.000000263 -0.000035410 16 1 0.000022793 0.000000488 -0.000030458 17 16 -0.000476272 0.000009307 0.000815249 18 8 0.000012730 -0.000004151 0.000112765 19 8 -0.000671042 -0.000005321 0.000464711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815249 RMS 0.000195117 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 = 0.006244814 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 = 10.50435 # 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 0.863613 -0.744101 -0.915407 2 6 0 0.863917 0.744129 -0.915596 3 6 0 1.927674 1.416377 -0.149616 4 6 0 2.869455 0.728940 0.524232 5 6 0 2.869278 -0.729369 0.524251 6 6 0 1.927281 -1.416591 -0.149513 7 1 0 1.915345 2.506527 -0.157923 8 1 0 3.655422 1.228736 1.088908 9 1 0 3.655159 -1.229345 1.088887 10 1 0 1.914671 -2.506740 -0.157779 11 6 0 -0.055405 1.471020 -1.572905 12 1 0 -0.063915 2.551093 -1.580906 13 1 0 -0.855736 1.043159 -2.160655 14 6 0 -0.056189 -1.470787 -1.572269 15 1 0 -0.856537 -1.042774 -2.159890 16 1 0 -0.065144 -2.550863 -1.579983 17 16 0 -2.042715 0.001379 0.751611 18 8 0 -3.159081 -0.001446 -0.103176 19 8 0 -1.753585 -0.001011 2.125985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488230 0.000000 3 C 2.527119 1.473168 0.000000 4 C 2.875033 2.468910 1.346697 0.000000 5 C 2.468911 2.875035 2.438225 1.458309 0.000000 6 C 1.473168 2.527120 2.832968 2.438222 1.346696 7 H 3.499501 2.187605 1.090251 2.129666 3.441856 8 H 3.962772 3.470646 2.134072 1.089220 2.184270 9 H 3.470646 3.962775 3.393809 2.184272 1.089219 10 H 2.187606 3.499503 3.923148 3.441857 2.129668 11 C 2.486696 1.343719 2.441586 3.674708 4.218240 12 H 3.487334 2.137435 2.702332 4.044318 4.878190 13 H 2.775086 2.144014 3.454120 4.602651 4.922022 14 C 1.343717 2.486698 3.780923 4.218236 3.674705 15 H 2.144029 2.775113 4.223797 4.922042 4.602666 16 H 2.137438 3.487340 4.664362 4.878187 4.044314 17 S 3.432409 3.432167 4.310269 4.970962 4.971254 18 O 4.170530 4.171381 5.280858 6.104945 6.104478 19 O 4.080683 4.081393 4.554011 4.946811 4.946406 6 7 8 9 10 6 C 0.000000 7 H 3.923145 0.000000 8 H 3.393806 2.493032 0.000000 9 H 2.134071 4.305604 2.458081 0.000000 10 H 1.090254 5.013268 4.305604 2.493033 0.000000 11 C 3.780924 2.637860 4.573204 5.305223 4.659008 12 H 4.664361 2.438100 4.765501 5.937256 5.614425 13 H 4.223771 3.719041 5.562791 6.005994 4.928331 14 C 2.441583 4.659007 5.305219 4.573199 2.637854 15 H 3.454128 4.928360 6.006016 5.562802 3.719038 16 H 2.702328 5.614427 5.937253 4.765495 2.438090 17 S 4.310862 4.771715 5.838574 5.839025 4.772689 18 O 5.279760 5.660629 7.026512 7.025854 5.658838 19 O 4.553080 4.996502 5.643153 5.642596 4.995034 11 12 13 14 15 11 C 0.000000 12 H 1.080136 0.000000 13 H 1.081223 1.799154 0.000000 14 C 2.941807 4.021896 2.702849 0.000000 15 H 2.702873 3.725500 2.085933 1.081226 0.000000 16 H 4.021901 5.101956 3.725481 1.080141 1.799147 17 S 3.393025 3.982126 3.312932 3.393225 3.312719 18 O 3.736450 4.275417 3.260340 3.734319 3.258242 19 O 4.328103 4.807209 4.502411 4.326486 4.500965 16 17 18 19 16 H 0.000000 17 S 3.982594 0.000000 18 O 4.272345 1.406038 0.000000 19 O 4.804871 1.404460 2.635257 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4932505 0.5927265 0.5764025 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4019296054 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.124955345990E-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=6.46D-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=3.07D-08 Max=2.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.38D-09 Max=6.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172461 -0.000004560 -0.000219993 2 6 0.000172815 0.000004728 -0.000220639 3 6 0.000082932 -0.000006908 -0.000088026 4 6 -0.000015643 0.000004338 0.000031660 5 6 -0.000015710 -0.000004289 0.000031790 6 6 0.000082598 0.000006927 -0.000087646 7 1 0.000007284 -0.000000730 -0.000008301 8 1 -0.000010276 -0.000001007 0.000008991 9 1 -0.000010275 0.000001011 0.000008999 10 1 0.000007237 0.000000729 -0.000008254 11 6 0.000260450 -0.000006756 -0.000331534 12 1 0.000022041 -0.000000480 -0.000029194 13 1 0.000028887 -0.000000210 -0.000033857 14 6 0.000258876 0.000006700 -0.000329795 15 1 0.000028716 0.000000210 -0.000033694 16 1 0.000021849 0.000000468 -0.000028975 17 16 -0.000459521 0.000009873 0.000787226 18 8 0.000019033 -0.000004398 0.000106971 19 8 -0.000653754 -0.000005646 0.000444270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787226 RMS 0.000188109 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 = 0.006554728 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 = 10.74866 # 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 0.869037 -0.744088 -0.922270 2 6 0 0.869357 0.744117 -0.922478 3 6 0 1.930192 1.416368 -0.152446 4 6 0 2.869169 0.728941 0.525314 5 6 0 2.868989 -0.729369 0.525336 6 6 0 1.929788 -1.416581 -0.152331 7 1 0 1.918067 2.506516 -0.161050 8 1 0 3.652886 1.228730 1.093106 9 1 0 3.652620 -1.229338 1.093087 10 1 0 1.917376 -2.506728 -0.160887 11 6 0 -0.047379 1.470962 -1.583406 12 1 0 -0.055794 2.551012 -1.591773 13 1 0 -0.845829 1.042860 -2.173521 14 6 0 -0.048211 -1.470727 -1.582710 15 1 0 -0.846688 -1.042475 -2.172685 16 1 0 -0.057094 -2.550781 -1.590762 17 16 0 -2.048020 0.001502 0.760711 18 8 0 -3.158994 -0.001555 -0.101092 19 8 0 -1.768848 -0.001151 2.137189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488204 0.000000 3 C 2.527103 1.473175 0.000000 4 C 2.875037 2.468923 1.346697 0.000000 5 C 2.468924 2.875040 2.438220 1.458310 0.000000 6 C 1.473175 2.527104 2.832949 2.438217 1.346696 7 H 3.499477 2.187605 1.090249 2.129663 3.441850 8 H 3.962772 3.470657 2.134076 1.089215 2.184264 9 H 3.470658 3.962774 3.393799 2.184266 1.089214 10 H 2.187606 3.499479 3.923126 3.441850 2.129665 11 C 2.486637 1.343702 2.441601 3.674717 4.218229 12 H 3.487295 2.137458 2.702446 4.044429 4.878258 13 H 2.774811 2.143879 3.454062 4.602550 4.921839 14 C 1.343700 2.486639 3.780880 4.218224 3.674714 15 H 2.143895 2.774839 4.223545 4.921860 4.602565 16 H 2.137462 3.487301 4.664369 4.878255 4.044425 17 S 3.449283 3.449013 4.319939 4.976276 4.976601 18 O 4.177406 4.178314 5.283271 6.104487 6.103991 19 O 4.107394 4.108177 4.575444 4.964109 4.963658 6 7 8 9 10 6 C 0.000000 7 H 3.923123 0.000000 8 H 3.393796 2.493038 0.000000 9 H 2.134075 4.305594 2.458069 0.000000 10 H 1.090251 5.013243 4.305594 2.493039 0.000000 11 C 3.780882 2.637887 4.573221 5.305208 4.658952 12 H 4.664367 2.438252 4.765638 5.937327 5.614407 13 H 4.223518 3.719065 5.562718 6.005802 4.928039 14 C 2.441597 4.658951 5.305203 4.573216 2.637880 15 H 3.454070 4.928070 6.005824 5.562729 3.719061 16 H 2.702442 5.614409 5.937323 4.765630 2.438240 17 S 4.320597 4.780647 5.840968 5.841468 4.781728 18 O 5.282104 5.663087 7.024344 7.023646 5.661183 19 O 4.574412 5.016337 5.656670 5.656051 5.014710 11 12 13 14 15 11 C 0.000000 12 H 1.080115 0.000000 13 H 1.081216 1.799197 0.000000 14 C 2.941689 4.021757 2.702475 0.000000 15 H 2.702500 3.725066 2.085335 1.081220 0.000000 16 H 4.021762 5.101794 3.725046 1.080121 1.799189 17 S 3.414200 4.000393 3.337574 3.414428 3.337349 18 O 3.748027 4.285742 3.276659 3.745748 3.274411 19 O 4.355847 4.832520 4.530358 4.354067 4.528769 16 17 18 19 16 H 0.000000 17 S 4.000920 0.000000 18 O 4.282459 1.406050 0.000000 19 O 4.829942 1.404506 2.634845 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4854007 0.5909032 0.5735019 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1279707035 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.125778008183E-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=6.47D-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 0.000165615 -0.000004461 -0.000210255 2 6 0.000165988 0.000004638 -0.000210938 3 6 0.000080253 -0.000006729 -0.000085261 4 6 -0.000013913 0.000004228 0.000027655 5 6 -0.000013986 -0.000004175 0.000027796 6 6 0.000079892 0.000006748 -0.000084853 7 1 0.000007036 -0.000000712 -0.000008016 8 1 -0.000009763 -0.000000980 0.000008237 9 1 -0.000009762 0.000000983 0.000008247 10 1 0.000006987 0.000000711 -0.000007966 11 6 0.000249681 -0.000006548 -0.000315636 12 1 0.000021105 -0.000000462 -0.000027748 13 1 0.000027779 -0.000000164 -0.000032162 14 6 0.000248015 0.000006487 -0.000313810 15 1 0.000027598 0.000000163 -0.000031990 16 1 0.000020902 0.000000449 -0.000027518 17 16 -0.000442623 0.000010461 0.000759213 18 8 0.000025402 -0.000004653 0.000101249 19 8 -0.000636203 -0.000005986 0.000423756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759213 RMS 0.000181097 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 = 0.006906392 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 = 10.99297 # 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 0.874457 -0.744074 -0.929093 2 6 0 0.874793 0.744105 -0.929321 3 6 0 1.932727 1.416359 -0.155299 4 6 0 2.868923 0.728942 0.526308 5 6 0 2.868740 -0.729369 0.526334 6 6 0 1.932311 -1.416570 -0.155170 7 1 0 1.920805 2.506504 -0.164194 8 1 0 3.650409 1.228725 1.097162 9 1 0 3.650141 -1.229332 1.097145 10 1 0 1.920095 -2.506715 -0.164009 11 6 0 -0.039380 1.470905 -1.593807 12 1 0 -0.047705 2.550933 -1.602518 13 1 0 -0.835950 1.042573 -2.186279 14 6 0 -0.040264 -1.470669 -1.593046 15 1 0 -0.836871 -1.042187 -2.185366 16 1 0 -0.049083 -2.550701 -1.601411 17 16 0 -2.053325 0.001638 0.769830 18 8 0 -3.158761 -0.001676 -0.099087 19 8 0 -1.784297 -0.001307 2.148376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488178 0.000000 3 C 2.527086 1.473181 0.000000 4 C 2.875041 2.468935 1.346697 0.000000 5 C 2.468937 2.875045 2.438215 1.458311 0.000000 6 C 1.473181 2.527087 2.832930 2.438212 1.346697 7 H 3.499453 2.187604 1.090246 2.129659 3.441843 8 H 3.962771 3.470668 2.134080 1.089209 2.184258 9 H 3.470668 3.962774 3.393790 2.184260 1.089209 10 H 2.187605 3.499455 3.923104 3.441844 2.129662 11 C 2.486578 1.343686 2.441616 3.674728 4.218218 12 H 3.487256 2.137481 2.702557 4.044536 4.878324 13 H 2.774547 2.143751 3.454008 4.602453 4.921664 14 C 1.343685 2.486580 3.780839 4.218213 3.674724 15 H 2.143767 2.774577 4.223304 4.921685 4.602470 16 H 2.137485 3.487262 4.664374 4.878320 4.044532 17 S 3.466169 3.465869 4.329655 4.981646 4.982006 18 O 4.184126 4.185097 5.285569 6.103925 6.103397 19 O 4.134185 4.135048 4.597060 4.981649 4.981149 6 7 8 9 10 6 C 0.000000 7 H 3.923101 0.000000 8 H 3.393786 2.493044 0.000000 9 H 2.134079 4.305583 2.458056 0.000000 10 H 1.090249 5.013219 4.305583 2.493046 0.000000 11 C 3.780840 2.637913 4.573238 5.305192 4.658897 12 H 4.664372 2.438397 4.765769 5.937394 5.614388 13 H 4.223275 3.719089 5.562648 6.005617 4.927758 14 C 2.441611 4.658896 5.305187 4.573233 2.637906 15 H 3.454016 4.927791 6.005640 5.562660 3.719085 16 H 2.702552 5.614390 5.937390 4.765761 2.438385 17 S 4.330385 4.789620 5.843412 5.843967 4.790820 18 O 5.284324 5.665439 7.022086 7.021343 5.663410 19 O 4.595919 5.036356 5.670455 5.669766 5.034552 11 12 13 14 15 11 C 0.000000 12 H 1.080096 0.000000 13 H 1.081210 1.799238 0.000000 14 C 2.941574 4.021620 2.702115 0.000000 15 H 2.702141 3.724648 2.084760 1.081214 0.000000 16 H 4.021625 5.101635 3.724627 1.080101 1.799231 17 S 3.435332 4.018638 3.362161 3.435591 3.361921 18 O 3.759418 4.295904 3.292761 3.756977 3.290349 19 O 4.383615 4.857869 4.558320 4.381656 4.556574 16 17 18 19 16 H 0.000000 17 S 4.019230 0.000000 18 O 4.292389 1.406065 0.000000 19 O 4.855026 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): 1.4777345 0.5890586 0.5706153 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8564849024 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.126568016531E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-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=7.22D-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 0.000158698 -0.000004349 -0.000200523 2 6 0.000159091 0.000004539 -0.000201246 3 6 0.000077561 -0.000006546 -0.000082478 4 6 -0.000012200 0.000004119 0.000023792 5 6 -0.000012279 -0.000004061 0.000023949 6 6 0.000077176 0.000006565 -0.000082041 7 1 0.000006791 -0.000000693 -0.000007734 8 1 -0.000009250 -0.000000952 0.000007503 9 1 -0.000009250 0.000000956 0.000007515 10 1 0.000006737 0.000000692 -0.000007680 11 6 0.000238791 -0.000006332 -0.000299817 12 1 0.000020163 -0.000000445 -0.000026320 13 1 0.000026639 -0.000000122 -0.000030475 14 6 0.000237028 0.000006265 -0.000297900 15 1 0.000026447 0.000000120 -0.000030295 16 1 0.000019948 0.000000432 -0.000026079 17 16 -0.000425593 0.000011076 0.000731131 18 8 0.000031849 -0.000004918 0.000095575 19 8 -0.000618348 -0.000006345 0.000403124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731131 RMS 0.000174066 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 = 0.007304279 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 = 11.23728 # 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 0.879869 -0.744059 -0.935872 2 6 0 0.880224 0.744092 -0.936124 3 6 0 1.935282 1.416350 -0.158177 4 6 0 2.868722 0.728943 0.527210 5 6 0 2.868534 -0.729369 0.527241 6 6 0 1.934852 -1.416560 -0.158032 7 1 0 1.923561 2.506492 -0.167357 8 1 0 3.647998 1.228719 1.101073 9 1 0 3.647727 -1.229325 1.101059 10 1 0 1.922829 -2.506702 -0.167147 11 6 0 -0.031412 1.470849 -1.604104 12 1 0 -0.039653 2.550856 -1.613140 13 1 0 -0.826108 1.042295 -2.198918 14 6 0 -0.032355 -1.470610 -1.603270 15 1 0 -0.827099 -1.041909 -2.197920 16 1 0 -0.041118 -2.550623 -1.611926 17 16 0 -2.058627 0.001788 0.778971 18 8 0 -3.158370 -0.001809 -0.097168 19 8 0 -1.799941 -0.001479 2.159546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488152 0.000000 3 C 2.527069 1.473187 0.000000 4 C 2.875044 2.468947 1.346698 0.000000 5 C 2.468948 2.875048 2.438210 1.458311 0.000000 6 C 1.473187 2.527070 2.832910 2.438206 1.346697 7 H 3.499428 2.187604 1.090244 2.129656 3.441837 8 H 3.962769 3.470678 2.134084 1.089204 2.184251 9 H 3.470678 3.962772 3.393780 2.184254 1.089204 10 H 2.187605 3.499431 3.923083 3.441837 2.129659 11 C 2.486521 1.343671 2.441630 3.674738 4.218208 12 H 3.487217 2.137503 2.702663 4.044640 4.878387 13 H 2.774294 2.143629 3.453957 4.602362 4.921496 14 C 1.343670 2.486522 3.780797 4.218202 3.674734 15 H 2.143646 2.774326 4.223072 4.921519 4.602379 16 H 2.137507 3.487223 4.664377 4.878383 4.044635 17 S 3.483064 3.482730 4.339417 4.987074 4.987472 18 O 4.190672 4.191713 5.287739 6.103251 6.102688 19 O 4.161060 4.162010 4.618870 4.999444 4.998890 6 7 8 9 10 6 C 0.000000 7 H 3.923080 0.000000 8 H 3.393776 2.493051 0.000000 9 H 2.134083 4.305573 2.458044 0.000000 10 H 1.090247 5.013195 4.305573 2.493053 0.000000 11 C 3.780799 2.637939 4.573256 5.305177 4.658843 12 H 4.664375 2.438538 4.765896 5.937459 5.614368 13 H 4.223042 3.719112 5.562582 6.005440 4.927488 14 C 2.441626 4.658841 5.305171 4.573250 2.637931 15 H 3.453966 4.927522 6.005464 5.562594 3.719108 16 H 2.702658 5.614371 5.937454 4.765888 2.438524 17 S 4.340226 4.798636 5.845911 5.846525 4.799965 18 O 5.286410 5.667674 7.019731 7.018938 5.665507 19 O 4.617607 5.056566 5.684522 5.683756 5.054568 11 12 13 14 15 11 C 0.000000 12 H 1.080077 0.000000 13 H 1.081205 1.799278 0.000000 14 C 2.941459 4.021485 2.701766 0.000000 15 H 2.701793 3.724245 2.084205 1.081209 0.000000 16 H 4.021491 5.101479 3.724222 1.080083 1.799270 17 S 3.456412 4.036854 3.386677 3.456705 3.386421 18 O 3.770603 4.305887 3.308618 3.767982 3.306023 19 O 4.411406 4.883255 4.586286 4.409250 4.584368 16 17 18 19 16 H 0.000000 17 S 4.037516 0.000000 18 O 4.302116 1.406082 0.000000 19 O 4.880122 1.404606 2.634025 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4702535 0.5871933 0.5677433 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5875523882 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.chk" B after Tr= 0.000377 0.000000 -0.000486 Rot= 1.000000 0.000001 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) = -0.127325287749E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.65D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.43D-07 Max=5.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.63D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.09D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000151701 -0.000004231 -0.000190777 2 6 0.000152115 0.000004434 -0.000191545 3 6 0.000074855 -0.000006354 -0.000079669 4 6 -0.000010479 0.000004005 0.000020053 5 6 -0.000010565 -0.000003943 0.000020226 6 6 0.000074441 0.000006375 -0.000079199 7 1 0.000006545 -0.000000673 -0.000007452 8 1 -0.000008732 -0.000000923 0.000006788 9 1 -0.000008732 0.000000927 0.000006801 10 1 0.000006488 0.000000672 -0.000007395 11 6 0.000227776 -0.000006108 -0.000284058 12 1 0.000019215 -0.000000428 -0.000024907 13 1 0.000025470 -0.000000083 -0.000028796 14 6 0.000225907 0.000006033 -0.000282041 15 1 0.000025267 0.000000081 -0.000028608 16 1 0.000018987 0.000000415 -0.000024653 17 16 -0.000408468 0.000011715 0.000702941 18 8 0.000038377 -0.000005192 0.000089949 19 8 -0.000600170 -0.000006722 0.000382343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702941 RMS 0.000167011 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 = 0.007756806 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 = 11.48159 # 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 0.885271 -0.744045 -0.942606 2 6 0 0.885646 0.744080 -0.942882 3 6 0 1.937857 1.416342 -0.161082 4 6 0 2.868568 0.728943 0.528016 5 6 0 2.868376 -0.729368 0.528053 6 6 0 1.937411 -1.416549 -0.160919 7 1 0 1.926337 2.506481 -0.170542 8 1 0 3.645660 1.228713 1.104830 9 1 0 3.645385 -1.229319 1.104820 10 1 0 1.925581 -2.506690 -0.170305 11 6 0 -0.023482 1.470793 -1.614291 12 1 0 -0.031644 2.550780 -1.623634 13 1 0 -0.816315 1.042028 -2.211425 14 6 0 -0.024489 -1.470553 -1.613377 15 1 0 -0.817383 -1.041641 -2.210334 16 1 0 -0.033204 -2.550546 -1.622303 17 16 0 -2.063926 0.001955 0.788133 18 8 0 -3.157805 -0.001957 -0.095344 19 8 0 -1.815790 -0.001670 2.170696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488125 0.000000 3 C 2.527051 1.473192 0.000000 4 C 2.875047 2.468958 1.346699 0.000000 5 C 2.468960 2.875051 2.438205 1.458312 0.000000 6 C 1.473193 2.527053 2.832891 2.438201 1.346698 7 H 3.499403 2.187603 1.090241 2.129654 3.441830 8 H 3.962766 3.470688 2.134088 1.089199 2.184244 9 H 3.470688 3.962770 3.393771 2.184247 1.089198 10 H 2.187604 3.499406 3.923061 3.441831 2.129657 11 C 2.486463 1.343657 2.441645 3.674749 4.218198 12 H 3.487177 2.137524 2.702766 4.044740 4.878447 13 H 2.774050 2.143513 3.453908 4.602275 4.921335 14 C 1.343656 2.486465 3.780757 4.218191 3.674745 15 H 2.143531 2.774084 4.222850 4.921359 4.602293 16 H 2.137528 3.487184 4.664380 4.878443 4.044735 17 S 3.499961 3.499591 4.349225 4.992562 4.993003 18 O 4.197024 4.198141 5.289770 6.102456 6.101854 19 O 4.188018 4.189065 4.640884 5.017510 5.016895 6 7 8 9 10 6 C 0.000000 7 H 3.923058 0.000000 8 H 3.393766 2.493058 0.000000 9 H 2.134086 4.305563 2.458032 0.000000 10 H 1.090245 5.013171 4.305563 2.493059 0.000000 11 C 3.780759 2.637964 4.573273 5.305163 4.658789 12 H 4.664378 2.438674 4.766020 5.937521 5.614348 13 H 4.222818 3.719136 5.562520 6.005270 4.927227 14 C 2.441640 4.658787 5.305156 4.573267 2.637956 15 H 3.453918 4.927263 6.005295 5.562532 3.719131 16 H 2.702760 5.614350 5.937515 4.766010 2.438659 17 S 4.350121 4.807693 5.848470 5.849150 4.809164 18 O 5.288346 5.669781 7.017272 7.016424 5.667462 19 O 4.639486 5.076981 5.698889 5.698039 5.074767 11 12 13 14 15 11 C 0.000000 12 H 1.080058 0.000000 13 H 1.081200 1.799317 0.000000 14 C 2.941346 4.021353 2.701428 0.000000 15 H 2.701458 3.723855 2.083670 1.081204 0.000000 16 H 4.021359 5.101327 3.723831 1.080065 1.799309 17 S 3.477432 4.055034 3.411104 3.477762 3.410831 18 O 3.781557 4.315672 3.324196 3.778739 3.321401 19 O 4.439216 4.908678 4.614243 4.436844 4.612134 16 17 18 19 16 H 0.000000 17 S 4.055772 0.000000 18 O 4.311618 1.406101 0.000000 19 O 4.905224 1.404658 2.633618 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4629595 0.5853073 0.5648869 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3212602784 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.chk" B after Tr= 0.000377 0.000000 -0.000484 Rot= 1.000000 0.000001 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) = -0.128049726919E-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=6.50D-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 0.000144626 -0.000004102 -0.000181018 2 6 0.000145065 0.000004322 -0.000181836 3 6 0.000072135 -0.000006153 -0.000076827 4 6 -0.000008735 0.000003889 0.000016429 5 6 -0.000008827 -0.000003821 0.000016617 6 6 0.000071689 0.000006175 -0.000076321 7 1 0.000006300 -0.000000653 -0.000007170 8 1 -0.000008205 -0.000000893 0.000006090 9 1 -0.000008206 0.000000898 0.000006104 10 1 0.000006238 0.000000651 -0.000007108 11 6 0.000216642 -0.000005873 -0.000268352 12 1 0.000018261 -0.000000412 -0.000023508 13 1 0.000024274 -0.000000048 -0.000027126 14 6 0.000214661 0.000005790 -0.000266232 15 1 0.000024059 0.000000046 -0.000026931 16 1 0.000018018 0.000000397 -0.000023239 17 16 -0.000391300 0.000012381 0.000674642 18 8 0.000044975 -0.000005476 0.000084386 19 8 -0.000581670 -0.000007119 0.000361400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674642 RMS 0.000159936 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 = 0.008274985 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 = 11.72590 # 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 0.890658 -0.744030 -0.949289 2 6 0 0.891056 0.744068 -0.949593 3 6 0 1.940454 1.416333 -0.164014 4 6 0 2.868469 0.728944 0.528722 5 6 0 2.868272 -0.729367 0.528765 6 6 0 1.939991 -1.416539 -0.163831 7 1 0 1.929135 2.506470 -0.173750 8 1 0 3.643403 1.228707 1.108427 9 1 0 3.643124 -1.229312 1.108420 10 1 0 1.928351 -2.506677 -0.173481 11 6 0 -0.015597 1.470739 -1.624359 12 1 0 -0.023683 2.550707 -1.633995 13 1 0 -0.806582 1.041770 -2.223786 14 6 0 -0.016675 -1.470496 -1.623358 15 1 0 -0.807735 -1.041382 -2.222592 16 1 0 -0.025348 -2.550471 -1.632534 17 16 0 -2.069219 0.002139 0.797318 18 8 0 -3.157052 -0.002119 -0.093624 19 8 0 -1.831857 -0.001882 2.181826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488098 0.000000 3 C 2.527033 1.473197 0.000000 4 C 2.875049 2.468969 1.346700 0.000000 5 C 2.468970 2.875054 2.438200 1.458311 0.000000 6 C 1.473198 2.527035 2.832872 2.438195 1.346699 7 H 3.499378 2.187602 1.090239 2.129651 3.441823 8 H 3.962763 3.470697 2.134091 1.089194 2.184237 9 H 3.470697 3.962768 3.393761 2.184240 1.089193 10 H 2.187603 3.499381 3.923040 3.441824 2.129655 11 C 2.486407 1.343644 2.441660 3.674759 4.218188 12 H 3.487138 2.137545 2.702865 4.044837 4.878506 13 H 2.773815 2.143402 3.453863 4.602192 4.921181 14 C 1.343643 2.486409 3.780717 4.218180 3.674755 15 H 2.143422 2.773851 4.222635 4.921205 4.602211 16 H 2.137549 3.487146 4.664382 4.878500 4.044832 17 S 3.516856 3.516445 4.359080 4.998115 4.998604 18 O 4.203159 4.204361 5.291647 6.101531 6.100884 19 O 4.215062 4.216216 4.663113 5.035863 5.035182 6 7 8 9 10 6 C 0.000000 7 H 3.923036 0.000000 8 H 3.393756 2.493064 0.000000 9 H 2.134090 4.305553 2.458019 0.000000 10 H 1.090243 5.013147 4.305553 2.493066 0.000000 11 C 3.780720 2.637989 4.573290 5.305148 4.658735 12 H 4.664379 2.438805 4.766139 5.937580 5.614327 13 H 4.222602 3.719159 5.562460 6.005106 4.926975 14 C 2.441654 4.658734 5.305141 4.573283 2.637980 15 H 3.453873 4.927014 6.005133 5.562473 3.719154 16 H 2.702859 5.614330 5.937574 4.766129 2.438789 17 S 4.360071 4.816792 5.851095 5.851848 4.818420 18 O 5.290119 5.671749 7.014702 7.013794 5.669260 19 O 4.661566 5.097610 5.713581 5.712635 5.095158 11 12 13 14 15 11 C 0.000000 12 H 1.080041 0.000000 13 H 1.081197 1.799355 0.000000 14 C 2.941235 4.021223 2.701101 0.000000 15 H 2.701133 3.723478 2.083152 1.081201 0.000000 16 H 4.021230 5.101178 3.723452 1.080048 1.799346 17 S 3.498382 4.073168 3.435427 3.498751 3.435133 18 O 3.792255 4.325236 3.339461 3.789219 3.336445 19 O 4.467041 4.934135 4.642178 4.464430 4.639858 16 17 18 19 16 H 0.000000 17 S 4.073991 0.000000 18 O 4.320868 1.406122 0.000000 19 O 4.930326 1.404713 2.633214 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4558550 0.5834011 0.5620466 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0577006610 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.chk" B after Tr= 0.000377 0.000000 -0.000481 Rot= 1.000000 0.000001 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) = -0.128741273927E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-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= 26 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 0.000137484 -0.000003962 -0.000171248 2 6 0.000137947 0.000004199 -0.000172117 3 6 0.000069401 -0.000005940 -0.000073953 4 6 -0.000006952 0.000003767 0.000012914 5 6 -0.000007053 -0.000003692 0.000013120 6 6 0.000068921 0.000005964 -0.000073409 7 1 0.000006054 -0.000000631 -0.000006887 8 1 -0.000007668 -0.000000861 0.000005409 9 1 -0.000007669 0.000000866 0.000005425 10 1 0.000005988 0.000000630 -0.000006820 11 6 0.000205409 -0.000005624 -0.000252722 12 1 0.000017303 -0.000000395 -0.000022121 13 1 0.000023053 -0.000000016 -0.000025470 14 6 0.000203309 0.000005534 -0.000250488 15 1 0.000022825 0.000000014 -0.000025264 16 1 0.000017044 0.000000380 -0.000021837 17 16 -0.000374152 0.000013074 0.000646249 18 8 0.000051623 -0.000005770 0.000078918 19 8 -0.000562868 -0.000007536 0.000340300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646249 RMS 0.000152852 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 = 0.008869945 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 = 11.97021 # 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 0.896027 -0.744016 -0.955917 2 6 0 0.896451 0.744055 -0.956252 3 6 0 1.943075 1.416325 -0.166976 4 6 0 2.868430 0.728944 0.529321 5 6 0 2.868227 -0.729366 0.529371 6 6 0 1.942593 -1.416528 -0.166770 7 1 0 1.931956 2.506459 -0.176983 8 1 0 3.641238 1.228702 1.111852 9 1 0 3.640955 -1.229305 1.111850 10 1 0 1.931141 -2.506664 -0.176679 11 6 0 -0.007763 1.470686 -1.634302 12 1 0 -0.015776 2.550635 -1.644217 13 1 0 -0.796922 1.041520 -2.235987 14 6 0 -0.008921 -1.470440 -1.633203 15 1 0 -0.798168 -1.041132 -2.234679 16 1 0 -0.017559 -2.550397 -1.642612 17 16 0 -2.074506 0.002343 0.806528 18 8 0 -3.156093 -0.002299 -0.092021 19 8 0 -1.848155 -0.002118 2.192933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488071 0.000000 3 C 2.527015 1.473202 0.000000 4 C 2.875051 2.468979 1.346701 0.000000 5 C 2.468981 2.875056 2.438195 1.458311 0.000000 6 C 1.473203 2.527018 2.832853 2.438190 1.346700 7 H 3.499352 2.187600 1.090237 2.129649 3.441817 8 H 3.962760 3.470705 2.134095 1.089188 2.184230 9 H 3.470705 3.962764 3.393751 2.184234 1.089188 10 H 2.187602 3.499356 3.923019 3.441817 2.129653 11 C 2.486352 1.343632 2.441674 3.674770 4.218179 12 H 3.487100 2.137565 2.702961 4.044931 4.878562 13 H 2.773589 2.143296 3.453819 4.602112 4.921032 14 C 1.343630 2.486354 3.780678 4.218170 3.674765 15 H 2.143317 2.773626 4.222429 4.921058 4.602132 16 H 2.137570 3.487108 4.664383 4.878556 4.044926 17 S 3.533741 3.533286 4.368983 5.003740 5.004281 18 O 4.209054 4.210350 5.293357 6.100464 6.099769 19 O 4.242192 4.243465 4.685570 5.054526 5.053769 6 7 8 9 10 6 C 0.000000 7 H 3.923014 0.000000 8 H 3.393746 2.493071 0.000000 9 H 2.134093 4.305543 2.458007 0.000000 10 H 1.090241 5.013122 4.305543 2.493073 0.000000 11 C 3.780681 2.638013 4.573306 5.305134 4.658683 12 H 4.664380 2.438932 4.766254 5.937637 5.614305 13 H 4.222393 3.719182 5.562403 6.004949 4.926732 14 C 2.441668 4.658681 5.305126 4.573299 2.638004 15 H 3.453830 4.926773 6.004977 5.562417 3.719177 16 H 2.702955 5.614309 5.937630 4.766243 2.438915 17 S 4.370079 4.825933 5.853795 5.854628 4.827735 18 O 5.291713 5.673564 7.012017 7.011042 5.670887 19 O 4.683858 5.118466 5.728620 5.727569 5.115749 11 12 13 14 15 11 C 0.000000 12 H 1.080024 0.000000 13 H 1.081193 1.799391 0.000000 14 C 2.941127 4.021096 2.700785 0.000000 15 H 2.700819 3.723113 2.082653 1.081198 0.000000 16 H 4.021103 5.101032 3.723086 1.080032 1.799382 17 S 3.519248 4.091248 3.459625 3.519662 3.459308 18 O 3.802670 4.334556 3.354375 3.799391 3.351114 19 O 4.494877 4.959624 4.670074 4.492000 4.667522 16 17 18 19 16 H 0.000000 17 S 4.092162 0.000000 18 O 4.329841 1.406144 0.000000 19 O 4.955422 1.404768 2.632815 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4489433 0.5814747 0.5592233 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7969759548 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.chk" B after Tr= 0.000376 0.000000 -0.000478 Rot= 1.000000 0.000001 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) = -0.129399923894E-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=6.52D-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= 26 RMS=2.47D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.37D-09 Max=6.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130294 -0.000003813 -0.000161487 2 6 0.000130781 0.000004070 -0.000162412 3 6 0.000066660 -0.000005713 -0.000071048 4 6 -0.000005123 0.000003634 0.000009507 5 6 -0.000005231 -0.000003552 0.000009734 6 6 0.000066141 0.000005739 -0.000070463 7 1 0.000005809 -0.000000608 -0.000006602 8 1 -0.000007118 -0.000000826 0.000004747 9 1 -0.000007122 0.000000833 0.000004766 10 1 0.000005737 0.000000606 -0.000006528 11 6 0.000194106 -0.000005363 -0.000237188 12 1 0.000016341 -0.000000378 -0.000020749 13 1 0.000021813 0.000000014 -0.000023830 14 6 0.000191874 0.000005265 -0.000234834 15 1 0.000021569 -0.000000015 -0.000023613 16 1 0.000016068 0.000000361 -0.000020451 17 16 -0.000357090 0.000013788 0.000617799 18 8 0.000058296 -0.000006072 0.000073593 19 8 -0.000543804 -0.000007970 0.000319058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617799 RMS 0.000145773 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 = 0.009557427 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 = 12.21452 # 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 0.901374 -0.744000 -0.962483 2 6 0 0.901826 0.744043 -0.962853 3 6 0 1.945723 1.416316 -0.169968 4 6 0 2.868460 0.728945 0.529806 5 6 0 2.868250 -0.729365 0.529864 6 6 0 1.945219 -1.416517 -0.169736 7 1 0 1.934803 2.506448 -0.180243 8 1 0 3.639179 1.228696 1.115093 9 1 0 3.638889 -1.229298 1.115098 10 1 0 1.933953 -2.506651 -0.179898 11 6 0 0.000010 1.470634 -1.644110 12 1 0 -0.007931 2.550565 -1.654292 13 1 0 -0.787348 1.041279 -2.248009 14 6 0 -0.001237 -1.470386 -1.642902 15 1 0 -0.788699 -1.040890 -2.246575 16 1 0 -0.009846 -2.550325 -1.652526 17 16 0 -2.079786 0.002570 0.815762 18 8 0 -3.154909 -0.002499 -0.090544 19 8 0 -1.864698 -0.002380 2.204014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488044 0.000000 3 C 2.526997 1.473207 0.000000 4 C 2.875052 2.468989 1.346702 0.000000 5 C 2.468990 2.875058 2.438190 1.458310 0.000000 6 C 1.473207 2.527000 2.832834 2.438184 1.346701 7 H 3.499327 2.187599 1.090234 2.129648 3.441810 8 H 3.962755 3.470713 2.134098 1.089183 2.184223 9 H 3.470713 3.962761 3.393742 2.184226 1.089182 10 H 2.187601 3.499331 3.922997 3.441811 2.129652 11 C 2.486298 1.343621 2.441688 3.674781 4.218169 12 H 3.487061 2.137584 2.703054 4.045023 4.878616 13 H 2.773370 2.143195 3.453778 4.602036 4.920889 14 C 1.343619 2.486299 3.780640 4.218160 3.674775 15 H 2.143218 2.773410 4.222230 4.920916 4.602058 16 H 2.137590 3.487070 4.664384 4.878609 4.045016 17 S 3.550611 3.550107 4.378934 5.009444 5.010042 18 O 4.214681 4.216082 5.294884 6.099247 6.098498 19 O 4.269410 4.270813 4.708269 5.073519 5.072680 6 7 8 9 10 6 C 0.000000 7 H 3.922993 0.000000 8 H 3.393735 2.493078 0.000000 9 H 2.134097 4.305533 2.457994 0.000000 10 H 1.090239 5.013098 4.305533 2.493081 0.000000 11 C 3.780643 2.638037 4.573323 5.305120 4.658632 12 H 4.664381 2.439054 4.766366 5.937692 5.614284 13 H 4.222192 3.719205 5.562348 6.004797 4.926497 14 C 2.441682 4.658629 5.305111 4.573314 2.638027 15 H 3.453790 4.926540 6.004826 5.562363 3.719200 16 H 2.703047 5.614288 5.937685 4.766353 2.439036 17 S 4.380146 4.835117 5.856581 5.857504 4.837109 18 O 5.293111 5.675212 7.009211 7.008160 5.672326 19 O 4.706373 5.139563 5.744037 5.742869 5.136551 11 12 13 14 15 11 C 0.000000 12 H 1.080008 0.000000 13 H 1.081191 1.799427 0.000000 14 C 2.941021 4.020973 2.700479 0.000000 15 H 2.700515 3.722761 2.082170 1.081196 0.000000 16 H 4.020980 5.100891 3.722732 1.080017 1.799417 17 S 3.540019 4.109261 3.483677 3.540479 3.483335 18 O 3.812769 4.343606 3.368898 3.809220 3.365364 19 O 4.522717 4.985142 4.697917 4.519546 4.695106 16 17 18 19 16 H 0.000000 17 S 4.110276 0.000000 18 O 4.338505 1.406167 0.000000 19 O 4.980502 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): 1.4422284 0.5795281 0.5564177 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5391993158 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.chk" B after Tr= 0.000376 0.000000 -0.000475 Rot= 1.000000 0.000001 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) = -0.130025754105E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-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= 26 RMS=2.46D-08 Max=2.55D-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 0.000123076 -0.000003649 -0.000151756 2 6 0.000123590 0.000003930 -0.000152741 3 6 0.000063922 -0.000005471 -0.000068122 4 6 -0.000003243 0.000003491 0.000006217 5 6 -0.000003360 -0.000003400 0.000006465 6 6 0.000063361 0.000005499 -0.000067493 7 1 0.000005565 -0.000000583 -0.000006314 8 1 -0.000006558 -0.000000789 0.000004107 9 1 -0.000006561 0.000000797 0.000004127 10 1 0.000005486 0.000000581 -0.000006236 11 6 0.000182767 -0.000005090 -0.000221791 12 1 0.000015380 -0.000000360 -0.000019393 13 1 0.000020555 0.000000040 -0.000022208 14 6 0.000180392 0.000004983 -0.000219306 15 1 0.000020297 -0.000000042 -0.000021980 16 1 0.000015088 0.000000342 -0.000019077 17 16 -0.000340198 0.000014539 0.000589353 18 8 0.000064962 -0.000006387 0.000068460 19 8 -0.000524522 -0.000008433 0.000297691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589353 RMS 0.000138722 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 = 0.010356284 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 = 12.45883 # 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 0.906693 -0.743985 -0.968982 2 6 0 0.907177 0.744032 -0.969390 3 6 0 1.948400 1.416308 -0.172992 4 6 0 2.868567 0.728946 0.530168 5 6 0 2.868349 -0.729364 0.530236 6 6 0 1.947871 -1.416507 -0.172731 7 1 0 1.937679 2.506437 -0.183530 8 1 0 3.637238 1.228690 1.118137 9 1 0 3.636942 -1.229291 1.118149 10 1 0 1.936788 -2.506638 -0.183139 11 6 0 0.007715 1.470585 -1.653770 12 1 0 -0.000156 2.550498 -1.664210 13 1 0 -0.777875 1.041047 -2.259837 14 6 0 0.006369 -1.470332 -1.652442 15 1 0 -0.779344 -1.040656 -2.258261 16 1 0 -0.002219 -2.550255 -1.662264 17 16 0 -2.085058 0.002823 0.825021 18 8 0 -3.153482 -0.002720 -0.089207 19 8 0 -1.881503 -0.002674 2.215066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488017 0.000000 3 C 2.526979 1.473211 0.000000 4 C 2.875052 2.468999 1.346703 0.000000 5 C 2.469000 2.875059 2.438184 1.458309 0.000000 6 C 1.473212 2.526981 2.832815 2.438178 1.346702 7 H 3.499301 2.187597 1.090232 2.129646 3.441803 8 H 3.962750 3.470720 2.134102 1.089178 2.184215 9 H 3.470720 3.962757 3.393732 2.184219 1.089177 10 H 2.187599 3.499306 3.922976 3.441804 2.129650 11 C 2.486245 1.343610 2.441702 3.674791 4.218161 12 H 3.487024 2.137603 2.703144 4.045111 4.878668 13 H 2.773159 2.143098 3.453739 4.601964 4.920752 14 C 1.343608 2.486247 3.780602 4.218150 3.674785 15 H 2.143123 2.773202 4.222039 4.920781 4.601986 16 H 2.137609 3.487033 4.664384 4.878661 4.045103 17 S 3.567456 3.566899 4.388935 5.015236 5.015898 18 O 4.220011 4.221529 5.296212 6.097871 6.097062 19 O 4.296713 4.298263 4.731225 5.092869 5.091937 6 7 8 9 10 6 C 0.000000 7 H 3.922971 0.000000 8 H 3.393725 2.493085 0.000000 9 H 2.134100 4.305523 2.457981 0.000000 10 H 1.090237 5.013074 4.305522 2.493088 0.000000 11 C 3.780606 2.638059 4.573338 5.305107 4.658581 12 H 4.664380 2.439172 4.766473 5.937745 5.614263 13 H 4.221998 3.719227 5.562296 6.004651 4.926270 14 C 2.441695 4.658578 5.305096 4.573329 2.638048 15 H 3.453752 4.926316 6.004681 5.562312 3.719221 16 H 2.703136 5.614267 5.937736 4.766460 2.439152 17 S 4.390275 4.844344 5.859466 5.860487 4.846548 18 O 5.294296 5.676679 7.006278 7.005144 5.673559 19 O 4.729123 5.160915 5.759862 5.758563 5.157574 11 12 13 14 15 11 C 0.000000 12 H 1.079993 0.000000 13 H 1.081189 1.799461 0.000000 14 C 2.940918 4.020853 2.700184 0.000000 15 H 2.700223 3.722421 2.081705 1.081195 0.000000 16 H 4.020861 5.100754 3.722390 1.080002 1.799451 17 S 3.560678 4.127194 3.507561 3.561190 3.507188 18 O 3.822519 4.352358 3.382985 3.818670 3.379147 19 O 4.550553 5.010682 4.725686 4.547054 4.722586 16 17 18 19 16 H 0.000000 17 S 4.128318 0.000000 18 O 4.346826 1.406191 0.000000 19 O 5.005554 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): 1.4357152 0.5775614 0.5536308 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2844978866 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.chk" B after Tr= 0.000375 0.000000 -0.000472 Rot= 1.000000 0.000001 0.000053 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130618940578E-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=6.54D-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= 24 RMS=2.45D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.09D-09 Max=5.20D-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 0.000115862 -0.000003472 -0.000142077 2 6 0.000116407 0.000003782 -0.000143130 3 6 0.000061192 -0.000005211 -0.000065190 4 6 -0.000001310 0.000003337 0.000003049 5 6 -0.000001438 -0.000003235 0.000003324 6 6 0.000060588 0.000005241 -0.000064514 7 1 0.000005321 -0.000000557 -0.000006027 8 1 -0.000005984 -0.000000749 0.000003491 9 1 -0.000005989 0.000000758 0.000003512 10 1 0.000005237 0.000000554 -0.000005943 11 6 0.000171428 -0.000004805 -0.000206573 12 1 0.000014423 -0.000000342 -0.000018059 13 1 0.000019286 0.000000063 -0.000020611 14 6 0.000168901 0.000004688 -0.000203945 15 1 0.000019009 -0.000000062 -0.000020372 16 1 0.000014113 0.000000321 -0.000017724 17 16 -0.000323561 0.000015325 0.000560983 18 8 0.000071591 -0.000006714 0.000063582 19 8 -0.000505074 -0.000008922 0.000276224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560983 RMS 0.000131722 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 = 0.011290167 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 = 12.70314 # 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 0.911979 -0.743969 -0.975406 2 6 0 0.912499 0.744020 -0.975857 3 6 0 1.951109 1.416301 -0.176050 4 6 0 2.868762 0.728946 0.530400 5 6 0 2.868534 -0.729362 0.530478 6 6 0 1.950552 -1.416495 -0.175755 7 1 0 1.940585 2.506426 -0.186846 8 1 0 3.635433 1.228685 1.120968 9 1 0 3.635129 -1.229284 1.120989 10 1 0 1.939649 -2.506624 -0.186403 11 6 0 0.015340 1.470537 -1.663272 12 1 0 0.007539 2.550433 -1.673959 13 1 0 -0.768520 1.040824 -2.271447 14 6 0 0.013882 -1.470280 -1.661807 15 1 0 -0.770121 -1.040431 -2.269714 16 1 0 0.005310 -2.550188 -1.671812 17 16 0 -2.090321 0.003105 0.834305 18 8 0 -3.151790 -0.002967 -0.088024 19 8 0 -1.898586 -0.003003 2.226085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487990 0.000000 3 C 2.526960 1.473215 0.000000 4 C 2.875053 2.469008 1.346704 0.000000 5 C 2.469009 2.875060 2.438179 1.458308 0.000000 6 C 1.473216 2.526963 2.832796 2.438172 1.346703 7 H 3.499275 2.187595 1.090229 2.129645 3.441797 8 H 3.962745 3.470727 2.134105 1.089172 2.184207 9 H 3.470727 3.962752 3.393722 2.184211 1.089171 10 H 2.187597 3.499280 3.922955 3.441798 2.129650 11 C 2.486194 1.343600 2.441715 3.674801 4.218152 12 H 3.486987 2.137622 2.703230 4.045196 4.878718 13 H 2.772957 2.143005 3.453702 4.601894 4.920620 14 C 1.343597 2.486195 3.780565 4.218140 3.674794 15 H 2.143032 2.773003 4.221855 4.920650 4.601918 16 H 2.137629 3.486997 4.664383 4.878710 4.045188 17 S 3.584268 3.583653 4.398988 5.021126 5.021858 18 O 4.225015 4.226664 5.297325 6.096326 6.095449 19 O 4.324101 4.325815 4.754453 5.112602 5.111566 6 7 8 9 10 6 C 0.000000 7 H 3.922950 0.000000 8 H 3.393714 2.493092 0.000000 9 H 2.134103 4.305513 2.457969 0.000000 10 H 1.090235 5.013050 4.305512 2.493095 0.000000 11 C 3.780569 2.638080 4.573353 5.305093 4.658532 12 H 4.664380 2.439285 4.766577 5.937795 5.614241 13 H 4.221812 3.719248 5.562246 6.004510 4.926051 14 C 2.441707 4.658529 5.305081 4.573343 2.638069 15 H 3.453715 4.926100 6.004542 5.562262 3.719242 16 H 2.703222 5.614246 5.937786 4.766562 2.439264 17 S 4.400470 4.853614 5.862464 5.863595 4.856052 18 O 5.295248 5.677949 7.003216 7.001988 5.674568 19 O 4.752121 5.182538 5.776132 5.774686 5.178828 11 12 13 14 15 11 C 0.000000 12 H 1.079977 0.000000 13 H 1.081188 1.799495 0.000000 14 C 2.940818 4.020737 2.699899 0.000000 15 H 2.699941 3.722094 2.081256 1.081194 0.000000 16 H 4.020746 5.100622 3.722061 1.079988 1.799484 17 S 3.581208 4.145031 3.531248 3.581774 3.530840 18 O 3.831884 4.360780 3.396588 3.827699 3.392411 19 O 4.578376 5.036238 4.753359 4.574510 4.749937 16 17 18 19 16 H 0.000000 17 S 4.146274 0.000000 18 O 4.354767 1.406216 0.000000 19 O 5.030563 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): 1.4294097 0.5755744 0.5508632 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0330132522 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.chk" B after Tr= 0.000374 0.000000 -0.000468 Rot= 1.000000 0.000001 0.000051 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131179771315E-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=6.55D-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= 26 RMS=2.44D-08 Max=2.28D-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 0.000108688 -0.000003281 -0.000132489 2 6 0.000109264 0.000003614 -0.000133613 3 6 0.000058481 -0.000004930 -0.000062252 4 6 0.000000676 0.000003162 0.000000012 5 6 0.000000536 -0.000003049 0.000000311 6 6 0.000057828 0.000004966 -0.000061526 7 1 0.000005082 -0.000000530 -0.000005741 8 1 -0.000005400 -0.000000706 0.000002898 9 1 -0.000005406 0.000000716 0.000002923 10 1 0.000004989 0.000000528 -0.000005650 11 6 0.000160133 -0.000004499 -0.000191576 12 1 0.000013470 -0.000000321 -0.000016744 13 1 0.000018009 0.000000078 -0.000019048 14 6 0.000157437 0.000004376 -0.000188796 15 1 0.000017715 -0.000000079 -0.000018795 16 1 0.000013138 0.000000301 -0.000016389 17 16 -0.000307266 0.000016150 0.000532775 18 8 0.000078152 -0.000007054 0.000059025 19 8 -0.000485526 -0.000009442 0.000254674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532775 RMS 0.000124801 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 = 0.012388275 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 = 12.94744 # 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 0.917227 -0.743953 -0.981745 2 6 0 0.917788 0.744009 -0.982246 3 6 0 1.953855 1.416293 -0.179142 4 6 0 2.869056 0.728947 0.530490 5 6 0 2.868818 -0.729359 0.530581 6 6 0 1.953264 -1.416484 -0.178809 7 1 0 1.943527 2.506416 -0.190193 8 1 0 3.633783 1.228680 1.123568 9 1 0 3.633469 -1.229276 1.123601 10 1 0 1.942538 -2.506610 -0.189689 11 6 0 0.022875 1.470492 -1.672599 12 1 0 0.015143 2.550371 -1.683527 13 1 0 -0.759302 1.040609 -2.282819 14 6 0 0.021290 -1.470230 -1.670981 15 1 0 -0.761051 -1.040214 -2.280909 16 1 0 0.012726 -2.550122 -1.681152 17 16 0 -2.095574 0.003422 0.843612 18 8 0 -3.149811 -0.003243 -0.087008 19 8 0 -1.915965 -0.003374 2.237063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487963 0.000000 3 C 2.526942 1.473219 0.000000 4 C 2.875053 2.469017 1.346706 0.000000 5 C 2.469018 2.875061 2.438174 1.458307 0.000000 6 C 1.473220 2.526945 2.832777 2.438166 1.346705 7 H 3.499249 2.187593 1.090227 2.129644 3.441790 8 H 3.962740 3.470733 2.134108 1.089166 2.184199 9 H 3.470733 3.962747 3.393712 2.184204 1.089165 10 H 2.187596 3.499255 3.922934 3.441791 2.129649 11 C 2.486144 1.343590 2.441727 3.674811 4.218144 12 H 3.486951 2.137640 2.703314 4.045278 4.878767 13 H 2.772761 2.142917 3.453666 4.601828 4.920494 14 C 1.343587 2.486145 3.780530 4.218131 3.674804 15 H 2.142945 2.772810 4.221678 4.920525 4.601853 16 H 2.137648 3.486962 4.664383 4.878758 4.045269 17 S 3.601038 3.600359 4.409094 5.027126 5.027937 18 O 4.229658 4.231454 5.298205 6.094602 6.093649 19 O 4.351570 4.353469 4.777971 5.132749 5.131597 6 7 8 9 10 6 C 0.000000 7 H 3.922928 0.000000 8 H 3.393703 2.493099 0.000000 9 H 2.134106 4.305502 2.457956 0.000000 10 H 1.090233 5.013026 4.305502 2.493103 0.000000 11 C 3.780534 2.638100 4.573367 5.305079 4.658483 12 H 4.664379 2.439393 4.766677 5.937843 5.614220 13 H 4.221632 3.719268 5.562198 6.004374 4.925839 14 C 2.441719 4.658480 5.305066 4.573356 2.638087 15 H 3.453680 4.925892 6.004408 5.562215 3.719262 16 H 2.703305 5.614225 5.937833 4.766661 2.439371 17 S 4.410734 4.862928 5.865592 5.866845 4.865627 18 O 5.295947 5.679007 7.000020 6.998687 5.675333 19 O 4.775380 5.204449 5.792886 5.791274 5.200323 11 12 13 14 15 11 C 0.000000 12 H 1.079963 0.000000 13 H 1.081188 1.799528 0.000000 14 C 2.940722 4.020626 2.699626 0.000000 15 H 2.699671 3.721780 2.080824 1.081195 0.000000 16 H 4.020636 5.100495 3.721744 1.079974 1.799517 17 S 3.601588 4.162753 3.554709 3.602214 3.554259 18 O 3.840824 4.368839 3.409655 3.836262 3.405097 19 O 4.606173 5.061800 4.780911 4.601895 4.777126 16 17 18 19 16 H 0.000000 17 S 4.164127 0.000000 18 O 4.362285 1.406241 0.000000 19 O 5.055511 1.404995 2.631290 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4233190 0.5735671 0.5481161 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7849080990 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.131708653612E-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=6.56D-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= 26 RMS=2.43D-08 Max=2.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.22D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101561 -0.000003070 -0.000123024 2 6 0.000102172 0.000003436 -0.000124226 3 6 0.000055826 -0.000004630 -0.000059321 4 6 0.000002697 0.000002990 -0.000002888 5 6 0.000002545 -0.000002865 -0.000002559 6 6 0.000055118 0.000004670 -0.000058537 7 1 0.000004845 -0.000000498 -0.000005454 8 1 -0.000004804 -0.000000661 0.000002332 9 1 -0.000004812 0.000000672 0.000002360 10 1 0.000004745 0.000000495 -0.000005357 11 6 0.000148931 -0.000004193 -0.000176856 12 1 0.000012531 -0.000000300 -0.000015459 13 1 0.000016731 0.000000096 -0.000017515 14 6 0.000146052 0.000004062 -0.000173908 15 1 0.000016417 -0.000000097 -0.000017246 16 1 0.000012178 0.000000279 -0.000015084 17 16 -0.000291398 0.000017020 0.000504774 18 8 0.000084599 -0.000007408 0.000054854 19 8 -0.000465933 -0.000009998 0.000233115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504774 RMS 0.000117983 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 = 0.013676082 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 = 13.19175 # 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 0.922430 -0.743937 -0.987990 2 6 0 0.923037 0.743999 -0.988547 3 6 0 1.956640 1.416286 -0.182272 4 6 0 2.869465 0.728948 0.530426 5 6 0 2.869214 -0.729357 0.530533 6 6 0 1.956013 -1.416472 -0.181895 7 1 0 1.946507 2.506405 -0.193572 8 1 0 3.632309 1.228675 1.125919 9 1 0 3.631983 -1.229268 1.125964 10 1 0 1.945458 -2.506596 -0.192999 11 6 0 0.030305 1.470449 -1.681735 12 1 0 0.022646 2.550313 -1.692897 13 1 0 -0.750241 1.040403 -2.293926 14 6 0 0.028577 -1.470181 -1.679944 15 1 0 -0.752158 -1.040005 -2.291815 16 1 0 0.020015 -2.550058 -1.690266 17 16 0 -2.100818 0.003777 0.852942 18 8 0 -3.147523 -0.003551 -0.086175 19 8 0 -1.933659 -0.003791 2.247994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487936 0.000000 3 C 2.526923 1.473223 0.000000 4 C 2.875052 2.469025 1.346707 0.000000 5 C 2.469027 2.875062 2.438168 1.458305 0.000000 6 C 1.473223 2.526927 2.832759 2.438160 1.346706 7 H 3.499223 2.187591 1.090225 2.129643 3.441783 8 H 3.962733 3.470739 2.134110 1.089160 2.184190 9 H 3.470739 3.962742 3.393702 2.184196 1.089159 10 H 2.187593 3.499229 3.922913 3.441784 2.129648 11 C 2.486096 1.343581 2.441739 3.674820 4.218136 12 H 3.486916 2.137658 2.703394 4.045357 4.878813 13 H 2.772573 2.142832 3.453632 4.601764 4.920372 14 C 1.343578 2.486097 3.780495 4.218121 3.674812 15 H 2.142862 2.772626 4.221508 4.920406 4.601791 16 H 2.137666 3.486929 4.664382 4.878803 4.045347 17 S 3.617752 3.617003 4.419255 5.033249 5.034148 18 O 4.233905 4.235866 5.298835 6.092691 6.091653 19 O 4.379116 4.381221 4.801796 5.153343 5.152059 6 7 8 9 10 6 C 0.000000 7 H 3.922906 0.000000 8 H 3.393692 2.493106 0.000000 9 H 2.134108 4.305492 2.457943 0.000000 10 H 1.090232 5.013002 4.305492 2.493110 0.000000 11 C 3.780500 2.638118 4.573380 5.305066 4.658437 12 H 4.664377 2.439497 4.766772 5.937889 5.614199 13 H 4.221459 3.719287 5.562151 6.004243 4.925635 14 C 2.441730 4.658433 5.305051 4.573368 2.638104 15 H 3.453647 4.925693 6.004279 5.562169 3.719281 16 H 2.703384 5.614205 5.937877 4.766755 2.439473 17 S 4.421071 4.872287 5.868870 5.870260 4.875275 18 O 5.296374 5.679838 6.996690 6.995238 5.675834 19 O 4.798914 5.226665 5.810166 5.808366 5.222071 11 12 13 14 15 11 C 0.000000 12 H 1.079948 0.000000 13 H 1.081189 1.799560 0.000000 14 C 2.940631 4.020519 2.699363 0.000000 15 H 2.699412 3.721479 2.080410 1.081196 0.000000 16 H 4.020530 5.100372 3.721439 1.079961 1.799548 17 S 3.621795 4.180339 3.577908 3.622483 3.577409 18 O 3.849296 4.376499 3.422129 3.844309 3.417142 19 O 4.633930 5.087357 4.808311 4.629187 4.804118 16 17 18 19 16 H 0.000000 17 S 4.181855 0.000000 18 O 4.369337 1.406266 0.000000 19 O 5.080375 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): 1.4174513 0.5715393 0.5453905 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5403639245 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.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) = -0.132206117375E-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=6.57D-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= 26 RMS=2.42D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.56D-09 Max=5.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094535 -0.000002841 -0.000113710 2 6 0.000095186 0.000003244 -0.000114999 3 6 0.000053213 -0.000004309 -0.000056413 4 6 0.000004764 0.000002800 -0.000005641 5 6 0.000004599 -0.000002660 -0.000005281 6 6 0.000052446 0.000004354 -0.000055570 7 1 0.000004614 -0.000000465 -0.000005171 8 1 -0.000004200 -0.000000612 0.000001798 9 1 -0.000004208 0.000000625 0.000001828 10 1 0.000004506 0.000000462 -0.000005066 11 6 0.000137861 -0.000003872 -0.000162455 12 1 0.000011604 -0.000000279 -0.000014204 13 1 0.000015455 0.000000107 -0.000016024 14 6 0.000134785 0.000003730 -0.000159325 15 1 0.000015119 -0.000000106 -0.000015741 16 1 0.000011225 0.000000255 -0.000013803 17 16 -0.000276048 0.000017937 0.000477080 18 8 0.000090908 -0.000007780 0.000051140 19 8 -0.000446365 -0.000010589 0.000211555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477080 RMS 0.000111300 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 = 0.015195729 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.43605 # 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 0.927580 -0.743920 -0.994130 2 6 0 0.928240 0.743989 -0.994750 3 6 0 1.959472 1.416280 -0.185440 4 6 0 2.870002 0.728949 0.530197 5 6 0 2.869737 -0.729354 0.530321 6 6 0 1.958801 -1.416460 -0.185012 7 1 0 1.949531 2.506396 -0.196984 8 1 0 3.631036 1.228670 1.127996 9 1 0 3.630696 -1.229260 1.128057 10 1 0 1.948412 -2.506581 -0.196332 11 6 0 0.037618 1.470409 -1.690660 12 1 0 0.030032 2.550257 -1.702052 13 1 0 -0.741360 1.040206 -2.304737 14 6 0 0.035726 -1.470134 -1.688673 15 1 0 -0.743469 -1.039804 -2.302400 16 1 0 0.027159 -2.549997 -1.699129 17 16 0 -2.106050 0.004177 0.862291 18 8 0 -3.144900 -0.003897 -0.085539 19 8 0 -1.951689 -0.004265 2.258868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487909 0.000000 3 C 2.526904 1.473227 0.000000 4 C 2.875052 2.469034 1.346709 0.000000 5 C 2.469036 2.875063 2.438163 1.458303 0.000000 6 C 1.473227 2.526909 2.832740 2.438154 1.346707 7 H 3.499197 2.187588 1.090222 2.129642 3.441776 8 H 3.962727 3.470745 2.134113 1.089154 2.184181 9 H 3.470745 3.962737 3.393692 2.184188 1.089152 10 H 2.187591 3.499204 3.922892 3.441778 2.129648 11 C 2.486049 1.343572 2.441750 3.674829 4.218129 12 H 3.486882 2.137676 2.703471 4.045433 4.878858 13 H 2.772392 2.142750 3.453599 4.601703 4.920256 14 C 1.343569 2.486051 3.780462 4.218112 3.674820 15 H 2.142783 2.772449 4.221345 4.920291 4.601732 16 H 2.137685 3.486896 4.664380 4.878847 4.045422 17 S 3.634399 3.633571 4.429475 5.039512 5.040509 18 O 4.237719 4.239866 5.299198 6.090586 6.089452 19 O 4.406730 4.409070 4.825947 5.174418 5.172985 6 7 8 9 10 6 C 0.000000 7 H 3.922885 0.000000 8 H 3.393681 2.493113 0.000000 9 H 2.134110 4.305481 2.457930 0.000000 10 H 1.090230 5.012977 4.305481 2.493117 0.000000 11 C 3.780467 2.638134 4.573392 5.305053 4.658391 12 H 4.664376 2.439596 4.766864 5.937933 5.614178 13 H 4.221293 3.719305 5.562106 6.004117 4.925439 14 C 2.441739 4.658387 5.305037 4.573378 2.638119 15 H 3.453616 4.925501 6.004155 5.562126 3.719298 16 H 2.703461 5.614184 5.937920 4.766845 2.439570 17 S 4.431486 4.881691 5.872320 5.873862 4.885003 18 O 5.296507 5.680424 6.993225 6.991640 5.676049 19 O 4.822735 5.249204 5.828019 5.826008 5.244081 11 12 13 14 15 11 C 0.000000 12 H 1.079934 0.000000 13 H 1.081190 1.799592 0.000000 14 C 2.940545 4.020417 2.699112 0.000000 15 H 2.699165 3.721191 2.080012 1.081198 0.000000 16 H 4.020429 5.100256 3.721148 1.079948 1.799579 17 S 3.641800 4.197764 3.600806 3.642556 3.600248 18 O 3.857254 4.383721 3.433947 3.851788 3.428475 19 O 4.661628 5.112894 4.835526 4.656358 4.830869 16 17 18 19 16 H 0.000000 17 S 4.199435 0.000000 18 O 4.375871 1.406291 0.000000 19 O 5.105128 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): 1.4118166 0.5694906 0.5426876 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.2995898450 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.chk" B after Tr= 0.000370 0.000001 -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) = -0.132672815930E-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=6.58D-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=1.07D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.41D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.71D-09 Max=5.75D-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 0.000087645 -0.000002594 -0.000104578 2 6 0.000088337 0.000003032 -0.000105964 3 6 0.000050664 -0.000003964 -0.000053550 4 6 0.000006869 0.000002589 -0.000008236 5 6 0.000006689 -0.000002434 -0.000007845 6 6 0.000049829 0.000004016 -0.000052639 7 1 0.000004389 -0.000000430 -0.000004890 8 1 -0.000003589 -0.000000560 0.000001296 9 1 -0.000003598 0.000000575 0.000001329 10 1 0.000004272 0.000000428 -0.000004777 11 6 0.000126966 -0.000003538 -0.000148420 12 1 0.000010696 -0.000000256 -0.000012982 13 1 0.000014186 0.000000112 -0.000014579 14 6 0.000123671 0.000003389 -0.000145089 15 1 0.000013827 -0.000000112 -0.000014277 16 1 0.000010289 0.000000232 -0.000012555 17 16 -0.000261303 0.000018913 0.000449781 18 8 0.000097045 -0.000008171 0.000047947 19 8 -0.000426884 -0.000011226 0.000190026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449781 RMS 0.000104780 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 = 0.016993293 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 = 13.68035 # 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 0.932669 -0.743903 -1.000150 2 6 0 0.933390 0.743980 -1.000842 3 6 0 1.962355 1.416274 -0.188648 4 6 0 2.870686 0.728951 0.529788 5 6 0 2.870404 -0.729350 0.529932 6 6 0 1.961634 -1.416447 -0.188162 7 1 0 1.952606 2.506386 -0.200433 8 1 0 3.629990 1.228665 1.129776 9 1 0 3.629634 -1.229251 1.129855 10 1 0 1.951405 -2.506566 -0.199688 11 6 0 0.044795 1.470373 -1.699352 12 1 0 0.037287 2.550205 -1.710971 13 1 0 -0.732687 1.040018 -2.315221 14 6 0 0.042718 -1.470088 -1.697141 15 1 0 -0.735014 -1.039611 -2.312624 16 1 0 0.034135 -2.549938 -1.707715 17 16 0 -2.111272 0.004629 0.871654 18 8 0 -3.141917 -0.004287 -0.085119 19 8 0 -1.970074 -0.004802 2.269672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487883 0.000000 3 C 2.526886 1.473230 0.000000 4 C 2.875051 2.469042 1.346710 0.000000 5 C 2.469044 2.875064 2.438157 1.458301 0.000000 6 C 1.473231 2.526891 2.832721 2.438147 1.346708 7 H 3.499171 2.187586 1.090220 2.129641 3.441769 8 H 3.962720 3.470750 2.134115 1.089148 2.184172 9 H 3.470750 3.962731 3.393681 2.184179 1.089146 10 H 2.187589 3.499178 3.922871 3.441771 2.129648 11 C 2.486005 1.343564 2.441760 3.674838 4.218122 12 H 3.486850 2.137694 2.703545 4.045506 4.878902 13 H 2.772218 2.142672 3.453568 4.601645 4.920144 14 C 1.343561 2.486006 3.780429 4.218103 3.674827 15 H 2.142708 2.772280 4.221190 4.920182 4.601676 16 H 2.137703 3.486864 4.664379 4.878889 4.045494 17 S 3.650962 3.650048 4.439754 5.045931 5.047039 18 O 4.241057 4.243417 5.299275 6.088280 6.087037 19 O 4.434402 4.437009 4.850443 5.196013 5.194410 6 7 8 9 10 6 C 0.000000 7 H 3.922863 0.000000 8 H 3.393669 2.493120 0.000000 9 H 2.134112 4.305471 2.457916 0.000000 10 H 1.090228 5.012953 4.305470 2.493125 0.000000 11 C 3.780436 2.638148 4.573403 5.305040 4.658347 12 H 4.664374 2.439691 4.766952 5.937974 5.614157 13 H 4.221133 3.719322 5.562063 6.003996 4.925250 14 C 2.441748 4.658343 5.305022 4.573388 2.638132 15 H 3.453585 4.925316 6.004037 5.562083 3.719315 16 H 2.703534 5.614164 5.937960 4.766930 2.439662 17 S 4.441985 4.891141 5.875967 5.877681 4.894816 18 O 5.296324 5.680752 6.989626 6.987890 5.675954 19 O 4.846856 5.272087 5.846497 5.844244 5.266361 11 12 13 14 15 11 C 0.000000 12 H 1.079921 0.000000 13 H 1.081193 1.799623 0.000000 14 C 2.940463 4.020321 2.698872 0.000000 15 H 2.698930 3.720915 2.079632 1.081201 0.000000 16 H 4.020334 5.100145 3.720869 1.079936 1.799609 17 S 3.661571 4.214999 3.623355 3.662400 3.622727 18 O 3.864648 4.390463 3.445043 3.858638 3.439020 19 O 4.689243 5.138393 4.862512 4.683375 4.857329 16 17 18 19 16 H 0.000000 17 S 4.216839 0.000000 18 O 4.381834 1.406316 0.000000 19 O 5.129735 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): 1.4064264 0.5674208 0.5400087 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0628251659 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.chk" B after Tr= 0.000368 0.000001 -0.000447 Rot= 1.000000 0.000001 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133109523993E-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=6.59D-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=1.11D-07 Max=1.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.54D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.77D-09 Max=5.82D-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 0.000080905 -0.000002328 -0.000095659 2 6 0.000081645 0.000002809 -0.000097148 3 6 0.000048193 -0.000003600 -0.000050730 4 6 0.000009000 0.000002371 -0.000010673 5 6 0.000008805 -0.000002198 -0.000010246 6 6 0.000047286 0.000003659 -0.000049746 7 1 0.000004174 -0.000000392 -0.000004618 8 1 -0.000002970 -0.000000504 0.000000827 9 1 -0.000002982 0.000000521 0.000000864 10 1 0.000004046 0.000000390 -0.000004496 11 6 0.000116297 -0.000003196 -0.000134799 12 1 0.000009807 -0.000000233 -0.000011797 13 1 0.000012931 0.000000113 -0.000013185 14 6 0.000112765 0.000003038 -0.000131245 15 1 0.000012544 -0.000000112 -0.000012863 16 1 0.000009371 0.000000207 -0.000011342 17 16 -0.000247246 0.000019957 0.000422956 18 8 0.000102982 -0.000008588 0.000045342 19 8 -0.000407554 -0.000011912 0.000168557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422956 RMS 0.000098454 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 295 Maximum DWI gradient std dev = 0.019127616 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 = 13.92465 # 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 0.937689 -0.743885 -1.006034 2 6 0 0.938480 0.743972 -1.006810 3 6 0 1.965298 1.416268 -0.191899 4 6 0 2.871538 0.728953 0.529183 5 6 0 2.871236 -0.729346 0.529349 6 6 0 1.964518 -1.416433 -0.191345 7 1 0 1.955736 2.506377 -0.203920 8 1 0 3.629205 1.228660 1.131230 9 1 0 3.628828 -1.229242 1.131331 10 1 0 1.954441 -2.506550 -0.203068 11 6 0 0.051820 1.470340 -1.707786 12 1 0 0.044393 2.550156 -1.719630 13 1 0 -0.724250 1.039839 -2.325337 14 6 0 0.049528 -1.470045 -1.705317 15 1 0 -0.726827 -1.039425 -2.322444 16 1 0 0.040922 -2.549881 -1.715991 17 16 0 -2.116482 0.005143 0.881027 18 8 0 -3.138549 -0.004728 -0.084931 19 8 0 -1.988837 -0.005416 2.280393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487857 0.000000 3 C 2.526867 1.473234 0.000000 4 C 2.875050 2.469051 1.346711 0.000000 5 C 2.469053 2.875065 2.438152 1.458299 0.000000 6 C 1.473234 2.526873 2.832701 2.438140 1.346710 7 H 3.499144 2.187583 1.090217 2.129640 3.441762 8 H 3.962713 3.470755 2.134117 1.089141 2.184163 9 H 3.470754 3.962726 3.393670 2.184170 1.089139 10 H 2.187586 3.499153 3.922849 3.441764 2.129648 11 C 2.485962 1.343557 2.441769 3.674846 4.218116 12 H 3.486818 2.137711 2.703616 4.045576 4.878943 13 H 2.772051 2.142597 3.453538 4.601589 4.920037 14 C 1.343553 2.485964 3.780398 4.218094 3.674834 15 H 2.142636 2.772119 4.221041 4.920078 4.601623 16 H 2.137721 3.486835 4.664378 4.878929 4.045563 17 S 3.667424 3.666413 4.450097 5.052527 5.053759 18 O 4.243878 4.246478 5.299049 6.085767 6.084400 19 O 4.462117 4.465027 4.875304 5.218167 5.216371 6 7 8 9 10 6 C 0.000000 7 H 3.922840 0.000000 8 H 3.393657 2.493127 0.000000 9 H 2.134114 4.305460 2.457903 0.000000 10 H 1.090227 5.012928 4.305459 2.493132 0.000000 11 C 3.780405 2.638160 4.573413 5.305028 4.658305 12 H 4.664372 2.439780 4.767036 5.938014 5.614137 13 H 4.220979 3.719337 5.562021 6.003880 4.925068 14 C 2.441756 4.658300 5.305007 4.573396 2.638142 15 H 3.453557 4.925140 6.003923 5.562043 3.719330 16 H 2.703604 5.614145 5.937998 4.767012 2.439749 17 S 4.452574 4.900637 5.879839 5.881747 4.904720 18 O 5.295803 5.680805 6.985899 6.983991 5.675528 19 O 4.871290 5.295335 5.865655 5.863127 5.288921 11 12 13 14 15 11 C 0.000000 12 H 1.079907 0.000000 13 H 1.081196 1.799653 0.000000 14 C 2.940386 4.020230 2.698643 0.000000 15 H 2.698706 3.720653 2.079268 1.081205 0.000000 16 H 4.020244 5.100040 3.720602 1.079924 1.799639 17 S 3.681071 4.232008 3.645501 3.681977 3.644789 18 O 3.871426 4.396680 3.455341 3.864795 3.448691 19 O 4.716747 5.163831 4.889222 4.710197 4.883437 16 17 18 19 16 H 0.000000 17 S 4.234034 0.000000 18 O 4.387163 1.406340 0.000000 19 O 5.154154 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): 1.4012943 0.5653295 0.5373555 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8303448183 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.chk" B after Tr= 0.000366 0.000001 -0.000439 Rot= 1.000000 0.000002 0.000039 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133517133685E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.60D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.24D-07 Max=6.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.14D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=2.65D-08 Max=2.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.80D-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 0.000074357 -0.000002049 -0.000086983 2 6 0.000075148 0.000002559 -0.000088584 3 6 0.000045812 -0.000003210 -0.000047972 4 6 0.000011161 0.000002137 -0.000012950 5 6 0.000010942 -0.000001945 -0.000012485 6 6 0.000044823 0.000003282 -0.000046910 7 1 0.000003967 -0.000000351 -0.000004350 8 1 -0.000002351 -0.000000446 0.000000392 9 1 -0.000002362 0.000000465 0.000000433 10 1 0.000003828 0.000000353 -0.000004219 11 6 0.000105892 -0.000002841 -0.000121629 12 1 0.000008945 -0.000000206 -0.000010654 13 1 0.000011689 0.000000105 -0.000011844 14 6 0.000102092 0.000002683 -0.000117824 15 1 0.000011280 -0.000000110 -0.000011498 16 1 0.000008475 0.000000185 -0.000010166 17 16 -0.000233969 0.000021077 0.000396693 18 8 0.000108700 -0.000009029 0.000043380 19 8 -0.000388429 -0.000012659 0.000147168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396693 RMS 0.000092352 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 = 0.021665823 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 = 14.16895 # 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 0.942628 -0.743866 -1.011766 2 6 0 0.943500 0.743965 -1.012638 3 6 0 1.968307 1.416263 -0.195195 4 6 0 2.872579 0.728955 0.528363 5 6 0 2.872254 -0.729341 0.528557 6 6 0 1.967459 -1.416419 -0.194562 7 1 0 1.958932 2.506369 -0.207447 8 1 0 3.628714 1.228656 1.132327 9 1 0 3.628314 -1.229233 1.132453 10 1 0 1.957527 -2.506533 -0.206470 11 6 0 0.058670 1.470311 -1.715931 12 1 0 0.051330 2.550112 -1.728001 13 1 0 -0.716083 1.039669 -2.335043 14 6 0 0.056131 -1.470002 -1.713166 15 1 0 -0.718948 -1.039247 -2.331808 16 1 0 0.047490 -2.549826 -1.723921 17 16 0 -2.121680 0.005728 0.890400 18 8 0 -3.134768 -0.005228 -0.084993 19 8 0 -2.007997 -0.006120 2.291012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526849 1.473237 0.000000 4 C 2.875050 2.469059 1.346713 0.000000 5 C 2.469061 2.875066 2.438146 1.458296 0.000000 6 C 1.473237 2.526855 2.832682 2.438133 1.346711 7 H 3.499118 2.187579 1.090215 2.129640 3.441755 8 H 3.962705 3.470760 2.134118 1.089134 2.184153 9 H 3.470759 3.962720 3.393659 2.184161 1.089132 10 H 2.187583 3.499128 3.922828 3.441756 2.129648 11 C 2.485922 1.343549 2.441777 3.674854 4.218110 12 H 3.486788 2.137728 2.703684 4.045644 4.878983 13 H 2.771891 2.142525 3.453509 4.601535 4.919935 14 C 1.343545 2.485923 3.780368 4.218086 3.674840 15 H 2.142568 2.771965 4.220899 4.919978 4.601572 16 H 2.137739 3.486806 4.664377 4.878967 4.045629 17 S 3.683763 3.682646 4.460507 5.059324 5.060695 18 O 4.246134 4.249010 5.298505 6.083046 6.081538 19 O 4.489854 4.493113 4.900549 5.240924 5.238907 6 7 8 9 10 6 C 0.000000 7 H 3.922818 0.000000 8 H 3.393645 2.493134 0.000000 9 H 2.134115 4.305449 2.457889 0.000000 10 H 1.090225 5.012903 4.305448 2.493139 0.000000 11 C 3.780376 2.638169 4.573422 5.305015 4.658264 12 H 4.664370 2.439865 4.767116 5.938052 5.614116 13 H 4.220832 3.719352 5.561980 6.003768 4.924892 14 C 2.441763 4.658258 5.304992 4.573403 2.638150 15 H 3.453529 4.924971 6.003814 5.562004 3.719343 16 H 2.703670 5.614126 5.938034 4.767090 2.439831 17 S 4.463262 4.910180 5.883971 5.886098 4.914724 18 O 5.294921 5.680571 6.982050 6.979946 5.674747 19 O 4.896046 5.318968 5.885552 5.882709 5.311766 11 12 13 14 15 11 C 0.000000 12 H 1.079894 0.000000 13 H 1.081200 1.799683 0.000000 14 C 2.940315 4.020144 2.698424 0.000000 15 H 2.698494 3.720404 2.078920 1.081211 0.000000 16 H 4.020160 5.099941 3.720348 1.079912 1.799668 17 S 3.700255 4.248751 3.667181 3.701243 3.666368 18 O 3.877527 4.402324 3.464761 3.870187 3.457391 19 O 4.744106 5.189182 4.915597 4.736772 4.909120 16 17 18 19 16 H 0.000000 17 S 4.250980 0.000000 18 O 4.391791 1.406364 0.000000 19 O 5.178334 1.405267 2.629641 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3964364 0.5632164 0.5347298 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6024681363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Chelotropic\IRC-chelo.chk" B after Tr= 0.000364 0.000001 -0.000431 Rot= 1.000000 0.000002 0.000035 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133896650171E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-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=1.16D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=2.72D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.80D-09 Max=5.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068009 -0.000001726 -0.000078571 2 6 0.000068871 0.000002315 -0.000080298 3 6 0.000043536 -0.000002807 -0.000045299 4 6 0.000013330 0.000001890 -0.000015063 5 6 0.000013098 -0.000001680 -0.000014548 6 6 0.000042468 0.000002882 -0.000044143 7 1 0.000003768 -0.000000314 -0.000004089 8 1 -0.000001727 -0.000000385 -0.000000004 9 1 -0.000001746 0.000000405 0.000000038 10 1 0.000003617 0.000000307 -0.000003945 11 6 0.000095785 -0.000002485 -0.000108953 12 1 0.000008108 -0.000000188 -0.000009554 13 1 0.000010478 0.000000105 -0.000010558 14 6 0.000091707 0.000002311 -0.000104862 15 1 0.000010028 -0.000000095 -0.000010191 16 1 0.000007603 0.000000153 -0.000009027 17 16 -0.000221550 0.000022294 0.000371050 18 8 0.000114180 -0.000009502 0.000042132 19 8 -0.000369564 -0.000013479 0.000125883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371050 RMS 0.000086504 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 = 0.024687899 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 14.41325 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001497 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.004002 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01739 -14.41325 2 -0.01735 -14.16895 3 -0.01731 -13.92465 4 -0.01727 -13.68035 5 -0.01722 -13.43605 6 -0.01717 -13.19175 7 -0.01712 -12.94744 8 -0.01706 -12.70314 9 -0.01700 -12.45883 10 -0.01694 -12.21452 11 -0.01688 -11.97021 12 -0.01681 -11.72590 13 -0.01673 -11.48159 14 -0.01666 -11.23728 15 -0.01658 -10.99297 16 -0.01650 -10.74866 17 -0.01641 -10.50435 18 -0.01632 -10.26004 19 -0.01623 -10.01573 20 -0.01614 -9.77142 21 -0.01604 -9.52710 22 -0.01593 -9.28279 23 -0.01583 -9.03848 24 -0.01572 -8.79417 25 -0.01560 -8.54986 26 -0.01548 -8.30555 27 -0.01536 -8.06124 28 -0.01523 -7.81693 29 -0.01510 -7.57262 30 -0.01495 -7.32831 31 -0.01480 -7.08401 32 -0.01464 -6.83970 33 -0.01447 -6.59539 34 -0.01429 -6.35108 35 -0.01409 -6.10677 36 -0.01388 -5.86246 37 -0.01366 -5.61815 38 -0.01341 -5.37384 39 -0.01315 -5.12954 40 -0.01286 -4.88524 41 -0.01255 -4.64095 42 -0.01221 -4.39667 43 -0.01184 -4.15240 44 -0.01143 -3.90814 45 -0.01098 -3.66388 46 -0.01049 -3.41963 47 -0.00994 -3.17539 48 -0.00935 -2.93114 49 -0.00869 -2.68689 50 -0.00797 -2.44264 51 -0.00718 -2.19838 52 -0.00633 -1.95412 53 -0.00543 -1.70985 54 -0.00448 -1.46557 55 -0.00351 -1.22130 56 -0.00254 -0.97702 57 -0.00162 -0.73274 58 -0.00082 -0.48848 59 -0.00023 -0.24425 60 0.00000 0.00000 61 -0.00031 0.24426 62 -0.00137 0.48849 63 -0.00340 0.73276 64 -0.00648 0.97704 65 -0.01053 1.22132 66 -0.01537 1.46561 67 -0.02078 1.70988 68 -0.02656 1.95416 69 -0.03253 2.19844 70 -0.03855 2.44272 71 -0.04449 2.68700 72 -0.05025 2.93128 73 -0.05573 3.17555 74 -0.06084 3.41981 75 -0.06550 3.66406 76 -0.06965 3.90827 77 -0.07326 4.15241 78 -0.07631 4.39644 79 -0.07885 4.64031 80 -0.08094 4.88409 81 -0.08268 5.12794 82 -0.08415 5.37192 83 -0.08541 5.61598 84 -0.08648 5.86002 85 -0.08741 6.10401 86 -0.08823 6.34796 87 -0.08896 6.59194 88 -0.08963 6.83599 89 -0.09027 7.08014 90 -0.09087 7.32435 91 -0.09146 7.56861 92 -0.09202 7.81289 93 -0.09257 8.05719 94 -0.09311 8.30149 95 -0.09363 8.54580 96 -0.09413 8.79011 97 -0.09462 9.03441 98 -0.09510 9.27872 99 -0.09557 9.52303 100 -0.09602 9.76734 101 -0.09645 10.01165 102 -0.09688 10.25596 103 -0.09729 10.50027 104 -0.09769 10.74458 105 -0.09808 10.98889 106 -0.09845 11.23320 107 -0.09881 11.47751 108 -0.09916 11.72182 109 -0.09950 11.96613 110 -0.09983 12.21044 111 -0.10015 12.45475 112 -0.10045 12.69906 113 -0.10075 12.94337 114 -0.10103 13.18768 115 -0.10131 13.43199 116 -0.10157 13.67631 117 -0.10182 13.92062 118 -0.10207 14.16493 119 -0.10230 14.40924 120 -0.10253 14.65355 121 -0.10274 14.89786 122 -0.10295 15.14217 123 -0.10315 15.38648 124 -0.10334 15.63079 125 -0.10352 15.87510 126 -0.10369 16.11941 127 -0.10385 16.36372 128 -0.10401 16.60803 129 -0.10415 16.85234 130 -0.10429 17.09665 131 -0.10443 17.34096 132 -0.10455 17.58527 133 -0.10467 17.82958 134 -0.10478 18.07389 135 -0.10488 18.31820 136 -0.10498 18.56251 137 -0.10507 18.80682 138 -0.10515 19.05113 139 -0.10523 19.29544 140 -0.10530 19.53975 141 -0.10536 19.78407 142 -0.10542 20.02838 143 -0.10547 20.27269 144 -0.10551 20.51700 145 -0.10555 20.76132 -------------------------------------------------------------------------- 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 0.942628 -0.743866 -1.011766 2 6 0 0.943500 0.743965 -1.012638 3 6 0 1.968307 1.416263 -0.195195 4 6 0 2.872579 0.728955 0.528363 5 6 0 2.872254 -0.729341 0.528557 6 6 0 1.967459 -1.416419 -0.194562 7 1 0 1.958932 2.506369 -0.207447 8 1 0 3.628714 1.228656 1.132327 9 1 0 3.628314 -1.229233 1.132453 10 1 0 1.957527 -2.506533 -0.206470 11 6 0 0.058670 1.470311 -1.715931 12 1 0 0.051330 2.550112 -1.728001 13 1 0 -0.716083 1.039669 -2.335043 14 6 0 0.056131 -1.470002 -1.713166 15 1 0 -0.718948 -1.039247 -2.331808 16 1 0 0.047490 -2.549826 -1.723921 17 16 0 -2.121680 0.005728 0.890400 18 8 0 -3.134768 -0.005228 -0.084993 19 8 0 -2.007997 -0.006120 2.291012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526849 1.473237 0.000000 4 C 2.875050 2.469059 1.346713 0.000000 5 C 2.469061 2.875066 2.438146 1.458296 0.000000 6 C 1.473237 2.526855 2.832682 2.438133 1.346711 7 H 3.499118 2.187579 1.090215 2.129640 3.441755 8 H 3.962705 3.470760 2.134118 1.089134 2.184153 9 H 3.470759 3.962720 3.393659 2.184161 1.089132 10 H 2.187583 3.499128 3.922828 3.441756 2.129648 11 C 2.485922 1.343549 2.441777 3.674854 4.218110 12 H 3.486788 2.137728 2.703684 4.045644 4.878983 13 H 2.771891 2.142525 3.453509 4.601535 4.919935 14 C 1.343545 2.485923 3.780368 4.218086 3.674840 15 H 2.142568 2.771965 4.220899 4.919978 4.601572 16 H 2.137739 3.486806 4.664377 4.878967 4.045629 17 S 3.683763 3.682646 4.460507 5.059324 5.060695 18 O 4.246134 4.249010 5.298505 6.083046 6.081538 19 O 4.489854 4.493113 4.900549 5.240924 5.238907 6 7 8 9 10 6 C 0.000000 7 H 3.922818 0.000000 8 H 3.393645 2.493134 0.000000 9 H 2.134115 4.305449 2.457889 0.000000 10 H 1.090225 5.012903 4.305448 2.493139 0.000000 11 C 3.780376 2.638169 4.573422 5.305015 4.658264 12 H 4.664370 2.439865 4.767116 5.938052 5.614116 13 H 4.220832 3.719352 5.561980 6.003768 4.924892 14 C 2.441763 4.658258 5.304992 4.573403 2.638150 15 H 3.453529 4.924971 6.003814 5.562004 3.719343 16 H 2.703670 5.614126 5.938034 4.767090 2.439831 17 S 4.463262 4.910180 5.883971 5.886098 4.914724 18 O 5.294921 5.680571 6.982050 6.979946 5.674747 19 O 4.896046 5.318968 5.885552 5.882709 5.311766 11 12 13 14 15 11 C 0.000000 12 H 1.079894 0.000000 13 H 1.081200 1.799683 0.000000 14 C 2.940315 4.020144 2.698424 0.000000 15 H 2.698494 3.720404 2.078920 1.081211 0.000000 16 H 4.020160 5.099941 3.720348 1.079912 1.799668 17 S 3.700255 4.248751 3.667181 3.701243 3.666368 18 O 3.877527 4.402324 3.464761 3.870187 3.457391 19 O 4.744106 5.189182 4.915597 4.736772 4.909120 16 17 18 19 16 H 0.000000 17 S 4.250980 0.000000 18 O 4.391791 1.406364 0.000000 19 O 5.178334 1.405267 2.629641 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3964364 0.5632164 0.5347298 ********************************************************************** 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 -- -0.63251 -0.60973 -0.59671 -0.56233 -0.54734 Alpha occ. eigenvalues -- -0.54249 -0.53174 -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 -0.32380 Alpha virt. eigenvalues -- -0.03312 -0.01611 0.01398 0.03362 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 3.946530 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.946184 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.174484 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.132910 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.133155 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174171 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.847579 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851659 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851625 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847553 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.369228 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841598 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.836020 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.368929 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.835989 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841545 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.856725 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.576388 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.567729 Mulliken charges: 1 1 C 0.053470 2 C 0.053816 3 C -0.174484 4 C -0.132910 5 C -0.133155 6 C -0.174171 7 H 0.152421 8 H 0.148341 9 H 0.148375 10 H 0.152447 11 C -0.369228 12 H 0.158402 13 H 0.163980 14 C -0.368929 15 H 0.164011 16 H 0.158455 17 S 1.143275 18 O -0.576388 19 O -0.567729 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053470 2 C 0.053816 3 C -0.022063 4 C 0.015431 5 C 0.015221 6 C -0.021724 11 C -0.046846 14 C -0.046463 17 S 1.143275 18 O -0.576388 19 O -0.567729 APT charges: 1 1 C 0.053470 2 C 0.053816 3 C -0.174484 4 C -0.132910 5 C -0.133155 6 C -0.174171 7 H 0.152421 8 H 0.148341 9 H 0.148375 10 H 0.152447 11 C -0.369228 12 H 0.158402 13 H 0.163980 14 C -0.368929 15 H 0.164011 16 H 0.158455 17 S 1.143275 18 O -0.576388 19 O -0.567729 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.053470 2 C 0.053816 3 C -0.022063 4 C 0.015431 5 C 0.015221 6 C -0.021724 11 C -0.046846 14 C -0.046463 17 S 1.143275 18 O -0.576388 19 O -0.567729 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4961 Y= 0.0493 Z= -0.6502 Tot= 2.5798 N-N= 3.206024681363D+02 E-N=-5.697976796014D+02 KE=-3.403487414757D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.164 0.095 70.633 51.866 -0.088 77.914 This type of calculation cannot be archived. THERE IS NOTHING NOBLE IN BEING SUPERIOR TO SOME OTHER MAN. TRUE NOBILITY IS BEING SUPERIOR TO YOUR FORMER SELF. -- HINDU PROVERB Job cpu time: 0 days 0 hours 7 minutes 45.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 11:41:18 2018.