Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6248. 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\ch elo_ts_IRC_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.65604 -0.72989 -0.64532 C 0.65599 0.72997 -0.64519 C 1.80154 1.41365 -0.05868 C 2.85277 0.72408 0.44648 C 2.85284 -0.72391 0.44637 C 1.8017 -1.41353 -0.05891 C -0.4851 -1.41323 -0.99094 C -0.48531 1.41313 -0.99071 H 1.78375 2.5034 -0.05878 H 3.71949 1.23192 0.86835 H 3.7196 -1.23173 0.8682 H 1.78403 -2.50327 -0.05916 H -1.17761 -1.09232 -1.76334 H -1.17754 1.09225 -1.76339 S -1.81075 0.00011 0.37045 O -1.42164 -0.0006 1.74019 O -3.12578 0.00016 -0.18031 H -0.6018 2.46548 -0.75819 H -0.60137 -2.46562 -0.75851 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 0.656044 -0.729885 -0.645319 2 6 0 0.655985 0.729965 -0.645193 3 6 0 1.801541 1.413650 -0.058682 4 6 0 2.852773 0.724075 0.446479 5 6 0 2.852844 -0.723910 0.446371 6 6 0 1.801700 -1.413525 -0.058913 7 6 0 -0.485102 -1.413227 -0.990944 8 6 0 -0.485312 1.413132 -0.990706 9 1 0 1.783750 2.503395 -0.058784 10 1 0 3.719492 1.231921 0.868349 11 1 0 3.719602 -1.231730 0.868195 12 1 0 1.784030 -2.503273 -0.059159 13 1 0 -1.177611 -1.092320 -1.763336 14 1 0 -1.177536 1.092245 -1.763385 15 16 0 -1.810749 0.000108 0.370451 16 8 0 -1.421643 -0.000597 1.740191 17 8 0 -3.125784 0.000162 -0.180310 18 1 0 -0.601796 2.465483 -0.758189 19 1 0 -0.601373 -2.465618 -0.758512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459850 0.000000 3 C 2.500210 1.457298 0.000000 4 C 2.851603 2.453092 1.354913 0.000000 5 C 2.453111 2.851570 2.435052 1.447985 0.000000 6 C 1.457314 2.500187 2.827175 2.435058 1.354911 7 C 1.374273 2.452528 3.753543 4.216118 3.699043 8 C 2.452449 1.374284 2.469487 3.699069 4.216091 9 H 3.474168 2.181922 1.089890 2.136371 3.437098 10 H 3.940125 3.453671 2.137978 1.089534 2.180463 11 H 3.453688 3.940094 3.396483 2.180461 1.089535 12 H 2.181935 3.474154 3.916962 3.437100 2.136365 13 H 2.177983 2.816565 4.249833 4.942324 4.611193 14 H 2.816424 2.177935 3.447349 4.611121 4.942206 15 S 2.765817 2.765683 3.902678 4.719994 4.720071 16 O 3.246429 3.246585 3.952841 4.524320 4.524201 17 O 3.879617 3.879498 5.127502 6.054755 6.054833 18 H 3.435881 2.146347 2.715086 4.051885 4.853631 19 H 2.146318 3.435919 4.616544 4.853583 4.051778 6 7 8 9 10 6 C 0.000000 7 C 2.469442 0.000000 8 C 3.753485 2.826359 0.000000 9 H 3.916961 4.621314 2.684361 0.000000 10 H 3.396487 5.303997 4.601011 2.494658 0.000000 11 H 2.137973 4.600965 5.303971 4.307896 2.463651 12 H 1.089891 2.684285 4.621247 5.006668 4.307895 13 H 3.447394 1.085882 2.711738 4.960274 6.025735 14 H 4.249701 2.711737 1.085898 3.696786 5.561152 15 S 3.902883 2.368175 2.367735 4.401262 5.687603 16 O 3.952604 3.214301 3.214521 4.447565 5.358216 17 O 5.127704 3.102901 3.102470 5.512211 7.033827 18 H 4.616544 3.887439 1.084009 2.486249 4.779208 19 H 2.714977 1.084007 3.887427 5.556035 5.915095 11 12 13 14 15 11 H 0.000000 12 H 2.494643 0.000000 13 H 5.561213 3.696799 0.000000 14 H 6.025615 4.960142 2.184565 0.000000 15 S 5.687702 4.401581 2.479377 2.479310 0.000000 16 O 5.358028 4.447177 3.677786 3.678170 1.423935 17 O 7.033934 5.512544 2.737675 2.737598 1.425712 18 H 5.915149 5.556019 3.741637 1.796574 2.968749 19 H 4.779067 2.486093 1.796571 3.741674 2.969335 16 17 18 19 16 O 0.000000 17 O 2.567571 0.000000 18 H 3.604941 3.575230 0.000000 19 H 3.604537 3.575897 4.931101 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0053350 0.7011401 0.6546504 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7135620717 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.400174988749E-02 A.U. after 22 cycles NFock= 21 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=1.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=7.47D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=2.89D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=5.61D-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=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.99D-06 Max=6.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.04D-08 Max=6.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.33D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.75D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03168 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54159 -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 -0.32946 -0.32941 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02779 0.04675 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19661 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29294 Alpha virt. eigenvalues -- 0.30123 0.30211 0.33742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948697 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948889 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172140 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125534 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125490 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172194 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412715 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412584 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844520 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849772 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849775 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844510 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824298 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824295 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659545 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.643926 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.672885 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834123 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834106 Mulliken charges: 1 1 C 0.051303 2 C 0.051111 3 C -0.172140 4 C -0.125534 5 C -0.125490 6 C -0.172194 7 C -0.412715 8 C -0.412584 9 H 0.155480 10 H 0.150228 11 H 0.150225 12 H 0.155490 13 H 0.175702 14 H 0.175705 15 S 1.340455 16 O -0.643926 17 O -0.672885 18 H 0.165877 19 H 0.165894 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051303 2 C 0.051111 3 C -0.016660 4 C 0.024693 5 C 0.024734 6 C -0.016704 7 C -0.071120 8 C -0.071002 15 S 1.340455 16 O -0.643926 17 O -0.672885 APT charges: 1 1 C 0.051303 2 C 0.051111 3 C -0.172140 4 C -0.125534 5 C -0.125490 6 C -0.172194 7 C -0.412715 8 C -0.412584 9 H 0.155480 10 H 0.150228 11 H 0.150225 12 H 0.155490 13 H 0.175702 14 H 0.175705 15 S 1.340455 16 O -0.643926 17 O -0.672885 18 H 0.165877 19 H 0.165894 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.051303 2 C 0.051111 3 C -0.016660 4 C 0.024693 5 C 0.024734 6 C -0.016704 7 C -0.071120 8 C -0.071002 15 S 1.340455 16 O -0.643926 17 O -0.672885 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2219 Y= 0.0021 Z= -1.9533 Tot= 3.7677 N-N= 3.377135620717D+02 E-N=-6.035260083555D+02 KE=-3.434130316365D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.075 -0.005 83.336 27.277 -0.003 56.603 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014493 0.000006588 -0.000000312 2 6 0.000010843 -0.000018638 -0.000001098 3 6 -0.000001996 -0.000002161 -0.000001364 4 6 -0.000000868 -0.000001097 0.000002444 5 6 -0.000000614 0.000001139 0.000002635 6 6 -0.000001418 0.000002537 0.000000252 7 6 -0.000010443 -0.000000274 0.000002300 8 6 -0.000005850 0.000021684 -0.000008938 9 1 -0.000000415 0.000000006 0.000001009 10 1 0.000000496 -0.000000092 -0.000001310 11 1 0.000001046 0.000000069 -0.000001854 12 1 -0.000000356 0.000000168 -0.000000003 13 1 0.000003398 0.000001321 -0.000000796 14 1 -0.000002251 -0.000002102 0.000002792 15 16 0.000004022 -0.000023426 0.000000641 16 8 -0.000002330 0.000009880 0.000001645 17 8 -0.000002474 0.000003756 -0.000001110 18 1 -0.000001819 0.000000171 0.000002955 19 1 -0.000003464 0.000000473 0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023426 RMS 0.000006227 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 0.701728 -0.727085 -0.663542 2 6 0 0.701670 0.727167 -0.663415 3 6 0 1.843873 1.412972 -0.080163 4 6 0 2.896713 0.722889 0.426064 5 6 0 2.896784 -0.722723 0.425957 6 6 0 1.844031 -1.412845 -0.080393 7 6 0 -0.453874 -1.404537 -0.998442 8 6 0 -0.454087 1.404440 -0.998196 9 1 0 1.826360 2.502585 -0.080115 10 1 0 3.762585 1.232328 0.847679 11 1 0 3.762694 -1.232136 0.847525 12 1 0 1.826638 -2.502461 -0.080489 13 1 0 -1.125815 -1.095283 -1.794448 14 1 0 -1.125741 1.095219 -1.794483 15 16 0 -1.758961 0.000104 0.341431 16 8 0 -1.379153 -0.000589 1.716005 17 8 0 -3.080236 0.000165 -0.198728 18 1 0 -0.572456 2.455151 -0.758401 19 1 0 -0.572041 -2.455283 -0.758721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454251 0.000000 3 C 2.494928 1.454352 0.000000 4 C 2.847389 2.450551 1.356817 0.000000 5 C 2.450570 2.847356 2.434332 1.445612 0.000000 6 C 1.454368 2.494906 2.825817 2.434338 1.356815 7 C 1.380766 2.447792 3.749831 4.216823 3.704145 8 C 2.447713 1.380779 2.474566 3.704172 4.216796 9 H 3.469286 2.181118 1.089753 2.137566 3.435771 10 H 3.935979 3.450767 2.138920 1.089505 2.179378 11 H 3.450785 3.935947 3.396922 2.179376 1.089506 12 H 2.181131 3.469272 3.915471 3.435774 2.137561 13 H 2.180466 2.817847 4.248431 4.941373 4.609805 14 H 2.817705 2.180414 3.443612 4.609729 4.941252 15 S 2.755678 2.755547 3.892859 4.712206 4.712280 16 O 3.243471 3.243623 3.951236 4.524422 4.524305 17 O 3.879200 3.879082 5.124152 6.052819 6.052897 18 H 3.429164 2.149034 2.717497 4.054482 4.851516 19 H 2.149004 3.429199 4.610908 4.851469 4.054377 6 7 8 9 10 6 C 0.000000 7 C 2.474520 0.000000 8 C 3.749774 2.808977 0.000000 9 H 3.915470 4.616101 2.692440 0.000000 10 H 3.396926 5.304691 4.606213 2.494658 0.000000 11 H 2.138915 4.606166 5.304665 4.307905 2.464465 12 H 1.089754 2.692361 4.616034 5.005045 4.307904 13 H 3.443663 1.086632 2.708109 4.959731 6.024539 14 H 4.248298 2.708111 1.086651 3.692510 5.558376 15 S 3.893059 2.339129 2.338687 4.392566 5.679976 16 O 3.951003 3.193029 3.193234 4.446036 5.358315 17 O 5.124354 3.083911 3.083472 5.509161 7.031173 18 H 4.610911 3.868962 1.084207 2.493319 4.781984 19 H 2.717390 1.084204 3.868944 5.549170 5.913373 11 12 13 14 15 11 H 0.000000 12 H 2.494644 0.000000 13 H 5.558442 3.692531 0.000000 14 H 6.024416 4.959599 2.190503 0.000000 15 S 5.680073 4.392876 2.482484 2.482413 0.000000 16 O 5.358130 4.445655 3.685894 3.686263 1.426081 17 O 7.031281 5.509494 2.750653 2.750569 1.427424 18 H 5.913427 5.549156 3.739677 1.796943 2.940183 19 H 4.781845 2.493168 1.796941 3.739713 2.940754 16 17 18 19 16 O 0.000000 17 O 2.561228 0.000000 18 H 3.578282 3.553751 0.000000 19 H 3.577879 3.554414 4.910434 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0207905 0.7029934 0.6561034 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0044496339 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.082134 0.000001 -0.037862 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.369860295666E-02 A.U. after 15 cycles NFock= 14 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=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=6.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=2.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.52D-04 Max=5.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.13D-04 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.01D-05 Max=8.46D-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=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=7.63D-08 Max=6.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.61D-08 Max=2.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.59D-09 Max=3.97D-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 0.001063169 0.000979615 0.000638343 2 6 0.001059505 -0.000991386 0.000637644 3 6 -0.000525300 -0.000141704 -0.000494971 4 6 0.000230454 -0.000528642 -0.000000430 5 6 0.000230551 0.000528764 -0.000000126 6 6 -0.000524908 0.000142191 -0.000493187 7 6 -0.003566951 0.002005045 0.002777547 8 6 -0.003562848 -0.001984234 0.002767978 9 1 -0.000018645 -0.000016647 -0.000014546 10 1 -0.000014492 0.000004547 -0.000005780 11 1 -0.000013941 -0.000004575 -0.000006327 12 1 -0.000018618 0.000016835 -0.000015546 13 1 0.000367175 -0.000210934 -0.000129059 14 1 0.000361387 0.000210300 -0.000125101 15 16 0.005035214 -0.000026267 -0.005397703 16 8 -0.000318547 0.000011999 -0.001237354 17 8 0.000665063 0.000004295 0.000506284 18 1 -0.000223218 -0.000202607 0.000297544 19 1 -0.000225048 0.000203404 0.000294788 ------------------------------------------------------------------- Cartesian Forces: Max 0.005397703 RMS 0.001408453 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 = 0.000004819 at pt 43 Maximum DWI gradient std dev = 0.054968414 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 0.704711 -0.723766 -0.661298 2 6 0 0.704643 0.723838 -0.661183 3 6 0 1.842401 1.412207 -0.081873 4 6 0 2.897326 0.721270 0.425901 5 6 0 2.897402 -0.721103 0.425792 6 6 0 1.842564 -1.412087 -0.082095 7 6 0 -0.467011 -1.395681 -0.986231 8 6 0 -0.467193 1.395644 -0.986000 9 1 0 1.825366 2.501655 -0.081046 10 1 0 3.761929 1.232780 0.847494 11 1 0 3.762057 -1.232582 0.847320 12 1 0 1.825655 -2.501537 -0.081431 13 1 0 -1.114932 -1.100667 -1.807567 14 1 0 -1.114958 1.100684 -1.807495 15 16 0 -1.751017 0.000057 0.332909 16 8 0 -1.380191 -0.000548 1.712260 17 8 0 -3.078234 0.000177 -0.197126 18 1 0 -0.584320 2.445611 -0.741712 19 1 0 -0.584011 -2.445684 -0.742050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447604 0.000000 3 C 2.488464 1.450499 0.000000 4 C 2.842128 2.447369 1.359446 0.000000 5 C 2.447379 2.842105 2.433467 1.442373 0.000000 6 C 1.450508 2.488450 2.824294 2.433473 1.359445 7 C 1.389239 2.443520 3.746397 4.218336 3.710545 8 C 2.443499 1.389255 2.480312 3.710557 4.218326 9 H 3.463509 2.180186 1.089581 2.139127 3.433994 10 H 3.930789 3.447045 2.140210 1.089459 2.177819 11 H 3.447055 3.930768 3.397556 2.177818 1.089460 12 H 2.180190 3.463498 3.913780 3.433998 2.139126 13 H 2.183366 2.820260 4.247161 4.940247 4.607688 14 H 2.820210 2.183345 3.438139 4.607650 4.940194 15 S 2.746446 2.746332 3.883151 4.704879 4.704944 16 O 3.240931 3.241064 3.949669 4.524698 4.524599 17 O 3.879462 3.879329 5.120524 6.051071 6.051157 18 H 3.422429 2.152305 2.718876 4.056912 4.849076 19 H 2.152285 3.422432 4.605067 4.849064 4.056880 6 7 8 9 10 6 C 0.000000 7 C 2.480296 0.000000 8 C 3.746381 2.791325 0.000000 9 H 3.913779 4.611245 2.701486 0.000000 10 H 3.397560 5.306155 4.612341 2.494495 0.000000 11 H 2.140207 4.612323 5.306146 4.307802 2.465362 12 H 1.089581 2.701462 4.611227 5.003191 4.307804 13 H 3.438171 1.086935 2.706677 4.960136 6.023129 14 H 4.247112 2.706686 1.086948 3.686306 5.554317 15 S 3.883324 2.310170 2.309846 4.384046 5.672475 16 O 3.949468 3.172089 3.172306 4.444385 5.358200 17 O 5.120741 3.064245 3.063852 5.506011 7.028397 18 H 4.605073 3.850854 1.084356 2.499241 4.783974 19 H 2.718848 1.084352 3.850838 5.542399 5.911425 11 12 13 14 15 11 H 0.000000 12 H 2.494489 0.000000 13 H 5.554354 3.686331 0.000000 14 H 6.023077 4.960090 2.201350 0.000000 15 S 5.672565 4.384316 2.489545 2.489434 0.000000 16 O 5.358054 4.444065 3.697270 3.697531 1.428328 17 O 7.028524 5.506368 2.767659 2.767464 1.429141 18 H 5.911440 5.542402 3.740813 1.796191 2.914914 19 H 4.783934 2.499206 1.796183 3.740829 2.915320 16 17 18 19 16 O 0.000000 17 O 2.555212 0.000000 18 H 3.555148 3.535015 0.000000 19 H 3.554748 3.535581 4.891295 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0360548 0.7046982 0.6575143 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2785687177 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= -0.000057 0.000001 0.000047 Rot= 1.000000 -0.000001 0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.263250082952E-02 A.U. after 17 cycles NFock= 16 Conv=0.54D-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=7.92D-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=7.86D-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=3.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.03D-05 Max=1.29D-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=5.73D-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=1.68D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.34D-09 Max=3.45D-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 0.002112654 0.001979246 0.001449249 2 6 0.002112490 -0.001979144 0.001447866 3 6 -0.001058520 -0.000386811 -0.001122163 4 6 0.000485180 -0.001131611 -0.000035929 5 6 0.000485783 0.001131395 -0.000036097 6 6 -0.001058863 0.000386400 -0.001121127 7 6 -0.008013733 0.004973881 0.006710334 8 6 -0.008007575 -0.004965734 0.006711754 9 1 -0.000046057 -0.000042830 -0.000039139 10 1 -0.000036089 0.000017655 -0.000003958 11 1 -0.000035936 -0.000017621 -0.000004173 12 1 -0.000046083 0.000042785 -0.000039119 13 1 0.000715816 -0.000392900 -0.000448420 14 1 0.000713694 0.000393545 -0.000448550 15 16 0.011932027 -0.000023615 -0.012783174 16 8 -0.000752943 0.000011860 -0.002869526 17 8 0.001572994 0.000002823 0.001178054 18 1 -0.000536695 -0.000453947 0.000727051 19 1 -0.000538144 0.000454625 0.000727063 ------------------------------------------------------------------- Cartesian Forces: Max 0.012783174 RMS 0.003295679 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 = 0.000005570 at pt 69 Maximum DWI gradient std dev = 0.025393463 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 0.48848 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.708116 -0.720405 -0.658805 2 6 0 0.708048 0.720477 -0.658692 3 6 0 1.840756 1.411474 -0.083777 4 6 0 2.898087 0.719390 0.425795 5 6 0 2.898163 -0.719225 0.425687 6 6 0 1.840919 -1.411354 -0.083998 7 6 0 -0.480557 -1.386913 -0.974267 8 6 0 -0.480732 1.386885 -0.974036 9 1 0 1.824419 2.500744 -0.081826 10 1 0 3.761172 1.233246 0.847502 11 1 0 3.761302 -1.233048 0.847325 12 1 0 1.824707 -2.500627 -0.082210 13 1 0 -1.102839 -1.107441 -1.820850 14 1 0 -1.102881 1.107478 -1.820758 15 16 0 -1.743252 0.000045 0.324586 16 8 0 -1.381151 -0.000535 1.708581 17 8 0 -3.076192 0.000180 -0.195618 18 1 0 -0.595201 2.436586 -0.726624 19 1 0 -0.594916 -2.436646 -0.726959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440883 0.000000 3 C 2.481620 1.446040 0.000000 4 C 2.836431 2.443846 1.362568 0.000000 5 C 2.443855 2.836410 2.432599 1.438615 0.000000 6 C 1.446048 2.481607 2.822828 2.432605 1.362567 7 C 1.398819 2.439972 3.743319 4.220417 3.717719 8 C 2.439959 1.398835 2.486458 3.717727 4.220409 9 H 3.457577 2.179084 1.089394 2.140949 3.432010 10 H 3.925157 3.442835 2.141738 1.089403 2.175971 11 H 3.442844 3.925138 3.398374 2.175970 1.089405 12 H 2.179088 3.457567 3.912134 3.432014 2.140949 13 H 2.186253 2.823333 4.245834 4.938839 4.604960 14 H 2.823296 2.186237 3.431401 4.604927 4.938796 15 S 2.737757 2.737651 3.873500 4.697842 4.697904 16 O 3.238483 3.238610 3.948038 4.525009 4.524916 17 O 3.880049 3.879915 5.116702 6.049415 6.049503 18 H 3.416113 2.155945 2.719925 4.059543 4.846705 19 H 2.155927 3.416110 4.599370 4.846697 4.059524 6 7 8 9 10 6 C 0.000000 7 C 2.486449 0.000000 8 C 3.743310 2.773797 0.000000 9 H 3.912134 4.606869 2.711170 0.000000 10 H 3.398378 5.308139 4.619021 2.494236 0.000000 11 H 2.141735 4.619009 5.308131 4.307672 2.466294 12 H 1.089395 2.711156 4.606859 5.001371 4.307675 13 H 3.431432 1.087217 2.706616 4.961053 6.021421 14 H 4.245799 2.706625 1.087233 3.678880 5.549273 15 S 3.873663 2.281462 2.281162 4.375722 5.665060 16 O 3.947846 3.151316 3.151527 4.442706 5.357906 17 O 5.116920 3.044280 3.043895 5.502887 7.025532 18 H 4.599379 3.833224 1.084522 2.504884 4.785800 19 H 2.719911 1.084518 3.833206 5.535991 5.909529 11 12 13 14 15 11 H 0.000000 12 H 2.494232 0.000000 13 H 5.549307 3.678907 0.000000 14 H 6.021379 4.961022 2.214919 0.000000 15 S 5.665147 4.375977 2.497908 2.497796 0.000000 16 O 5.357768 4.442400 3.709391 3.709632 1.430581 17 O 7.025661 5.503246 2.786095 2.785884 1.430854 18 H 5.909538 5.535999 3.743682 1.794825 2.891331 19 H 4.785777 2.504870 1.794817 3.743693 2.891692 16 17 18 19 16 O 0.000000 17 O 2.549341 0.000000 18 H 3.533766 3.517578 0.000000 19 H 3.533363 3.518121 4.873231 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0511742 0.7063314 0.6588794 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5428775588 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= -0.000010 0.000000 0.000016 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.603891927540E-03 A.U. after 15 cycles NFock= 14 Conv=0.37D-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=7.80D-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=1.60D-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 0.003438029 0.003031484 0.002540476 2 6 0.003438104 -0.003030598 0.002539420 3 6 -0.001729698 -0.000672373 -0.001966894 4 6 0.000843965 -0.001957204 -0.000063309 5 6 0.000844069 0.001956961 -0.000063425 6 6 -0.001730600 0.000672326 -0.001965936 7 6 -0.013410159 0.008539180 0.011353571 8 6 -0.013405196 -0.008533193 0.011355408 9 1 -0.000077763 -0.000073297 -0.000057474 10 1 -0.000066658 0.000036165 0.000007088 11 1 -0.000066553 -0.000036183 0.000006895 12 1 -0.000077882 0.000073289 -0.000057423 13 1 0.001155401 -0.000664723 -0.000860160 14 1 0.001154402 0.000665850 -0.000858847 15 16 0.019870463 -0.000024573 -0.021314693 16 8 -0.001183388 0.000013522 -0.004806703 17 8 0.002724199 0.000002579 0.001878954 18 1 -0.000859606 -0.000735903 0.001166327 19 1 -0.000861128 0.000736689 0.001166725 ------------------------------------------------------------------- Cartesian Forces: Max 0.021314693 RMS 0.005519845 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 = 0.010974691 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.73273 # 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 0.711652 -0.717299 -0.656112 2 6 0 0.711584 0.717372 -0.656000 3 6 0 1.839011 1.410777 -0.085832 4 6 0 2.898954 0.717349 0.425716 5 6 0 2.899030 -0.717184 0.425607 6 6 0 1.839172 -1.410657 -0.086052 7 6 0 -0.494319 -1.378107 -0.962407 8 6 0 -0.494489 1.378084 -0.962174 9 1 0 1.823516 2.499869 -0.082472 10 1 0 3.760333 1.233743 0.847658 11 1 0 3.760464 -1.233545 0.847479 12 1 0 1.823803 -2.499752 -0.082856 13 1 0 -1.090023 -1.115161 -1.833580 14 1 0 -1.090074 1.115210 -1.833472 15 16 0 -1.735597 0.000037 0.316365 16 8 0 -1.382025 -0.000526 1.704858 17 8 0 -3.074054 0.000182 -0.194209 18 1 0 -0.605525 2.427844 -0.712519 19 1 0 -0.605256 -2.427896 -0.712849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434671 0.000000 3 C 2.474846 1.441177 0.000000 4 C 2.830699 2.440224 1.366017 0.000000 5 C 2.440234 2.830679 2.431754 1.434533 0.000000 6 C 1.441186 2.474834 2.821434 2.431760 1.366016 7 C 1.408847 2.437031 3.740412 4.222810 3.725349 8 C 2.437023 1.408863 2.492843 3.725354 4.222802 9 H 3.451880 2.177756 1.089208 2.142941 3.429913 10 H 3.919482 3.438385 2.143414 1.089344 2.173955 11 H 3.438394 3.919464 3.399337 2.173954 1.089345 12 H 2.177760 3.451871 3.910559 3.429918 2.142941 13 H 2.188780 2.826776 4.244317 4.937049 4.601615 14 H 2.826744 2.188764 3.423615 4.601583 4.937009 15 S 2.729342 2.729241 3.863906 4.691008 4.691067 16 O 3.235958 3.236082 3.946317 4.525299 4.525209 17 O 3.880683 3.880550 5.112702 6.047764 6.047852 18 H 3.410287 2.159556 2.720830 4.062357 4.844423 19 H 2.159539 3.410280 4.593800 4.844418 4.062345 6 7 8 9 10 6 C 0.000000 7 C 2.492837 0.000000 8 C 3.740407 2.756191 0.000000 9 H 3.910559 4.602754 2.721292 0.000000 10 H 3.399341 5.310381 4.625996 2.493888 0.000000 11 H 2.143411 4.625988 5.310375 4.307547 2.467288 12 H 1.089208 2.721284 4.602748 4.999621 4.307550 13 H 3.423647 1.087634 2.707449 4.962211 6.019330 14 H 4.244286 2.707454 1.087651 3.670462 5.543370 15 S 3.864061 2.252844 2.252559 4.367553 5.657698 16 O 3.946130 3.130503 3.130709 4.440948 5.357430 17 O 5.112920 3.024043 3.023662 5.499737 7.022535 18 H 4.593810 3.815766 1.084736 2.510455 4.787561 19 H 2.720823 1.084731 3.815745 5.529844 5.907719 11 12 13 14 15 11 H 0.000000 12 H 2.493884 0.000000 13 H 5.543403 3.670492 0.000000 14 H 6.019291 4.962185 2.230371 0.000000 15 S 5.657782 4.367796 2.506530 2.506414 0.000000 16 O 5.357297 4.440651 3.721320 3.721543 1.432804 17 O 7.022665 5.500097 2.804978 2.804754 1.432533 18 H 5.907726 5.529856 3.747586 1.792856 2.868782 19 H 4.787548 2.510455 1.792849 3.747591 2.869112 16 17 18 19 16 O 0.000000 17 O 2.543505 0.000000 18 H 3.513352 3.500832 0.000000 19 H 3.512947 3.501358 4.855739 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0662942 0.7079360 0.6602150 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8046202882 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000016 0.000000 0.000012 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.247308496932E-02 A.U. after 15 cycles NFock= 14 Conv=0.41D-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=8.96D-06 Max=1.28D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.56D-08 Max=8.02D-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 0.004657788 0.003725096 0.003774448 2 6 0.004657815 -0.003724025 0.003773819 3 6 -0.002409537 -0.000909038 -0.002888838 4 6 0.001251196 -0.002833272 -0.000104851 5 6 0.001250988 0.002833047 -0.000104817 6 6 -0.002410816 0.000909289 -0.002887964 7 6 -0.018870420 0.012205775 0.016064138 8 6 -0.018865130 -0.012200373 0.016066596 9 1 -0.000104432 -0.000098966 -0.000068599 10 1 -0.000101135 0.000058360 0.000024901 11 1 -0.000101066 -0.000058407 0.000024718 12 1 -0.000104606 0.000098972 -0.000068536 13 1 0.001602742 -0.000976944 -0.001204908 14 1 0.001601651 0.000978075 -0.001203174 15 16 0.027756084 -0.000026093 -0.029900297 16 8 -0.001505965 0.000015283 -0.006939037 17 8 0.004047173 0.000002378 0.002482884 18 1 -0.001175332 -0.001012302 0.001579450 19 1 -0.001176997 0.001013144 0.001580067 ------------------------------------------------------------------- Cartesian Forces: Max 0.029900297 RMS 0.007759565 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 = 0.000002990 at pt 13 Maximum DWI gradient std dev = 0.007485107 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.97701 # 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 0.715031 -0.714665 -0.653257 2 6 0 0.714963 0.714739 -0.653145 3 6 0 1.837254 1.410133 -0.087983 4 6 0 2.899884 0.715252 0.425624 5 6 0 2.899960 -0.715087 0.425515 6 6 0 1.837415 -1.410013 -0.088202 7 6 0 -0.508116 -1.369163 -0.950510 8 6 0 -0.508283 1.369143 -0.950275 9 1 0 1.822674 2.499056 -0.083020 10 1 0 3.759433 1.234284 0.847919 11 1 0 3.759565 -1.234087 0.847739 12 1 0 1.822959 -2.498939 -0.083404 13 1 0 -1.076980 -1.123469 -1.845129 14 1 0 -1.077039 1.123527 -1.845006 15 16 0 -1.727983 0.000030 0.308141 16 8 0 -1.382803 -0.000518 1.700974 17 8 0 -3.071766 0.000183 -0.192891 18 1 0 -0.615706 2.419167 -0.698844 19 1 0 -0.615451 -2.419211 -0.699168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429404 0.000000 3 C 2.468540 1.436147 0.000000 4 C 2.825284 2.436723 1.369611 0.000000 5 C 2.436733 2.825265 2.430964 1.430339 0.000000 6 C 1.436155 2.468528 2.820147 2.430969 1.369611 7 C 1.418737 2.434542 3.737539 4.225280 3.733128 8 C 2.434537 1.418753 2.499354 3.733131 4.225273 9 H 3.446745 2.176202 1.089032 2.145008 3.427808 10 H 3.914117 3.433936 2.145136 1.089289 2.171903 11 H 3.433944 3.914099 3.400406 2.171901 1.089291 12 H 2.176205 3.446735 3.909101 3.427813 2.145008 13 H 2.190659 2.830353 4.242578 4.934842 4.597680 14 H 2.830324 2.190642 3.415022 4.597648 4.934804 15 S 2.720918 2.720821 3.854376 4.684282 4.684338 16 O 3.233159 3.233279 3.944499 4.525511 4.525424 17 O 3.881080 3.880946 5.108566 6.046031 6.046119 18 H 3.404973 2.162832 2.721821 4.065357 4.842276 19 H 2.162815 3.404962 4.588376 4.842272 4.065350 6 7 8 9 10 6 C 0.000000 7 C 2.499351 0.000000 8 C 3.737536 2.738305 0.000000 9 H 3.909101 4.598721 2.731702 0.000000 10 H 3.400409 5.312650 4.633042 2.493458 0.000000 11 H 2.145134 4.633038 5.312643 4.307461 2.468371 12 H 1.089032 2.731699 4.598718 4.997995 4.307463 13 H 3.415054 1.088263 2.708744 4.963438 6.016843 14 H 4.242550 2.708745 1.088281 3.661286 5.536748 15 S 3.854526 2.224177 2.223904 4.359507 5.650351 16 O 3.944316 3.109442 3.109642 4.439098 5.356774 17 O 5.108783 3.003564 3.003186 5.496543 7.019371 18 H 4.588388 3.798203 1.085038 2.516211 4.789391 19 H 2.721821 1.085033 3.798179 5.523898 5.906024 11 12 13 14 15 11 H 0.000000 12 H 2.493455 0.000000 13 H 5.536781 3.661317 0.000000 14 H 6.016806 4.963416 2.246997 0.000000 15 S 5.650432 4.359741 2.514484 2.514362 0.000000 16 O 5.356645 4.438809 3.732210 3.732417 1.434967 17 O 7.019502 5.496902 2.823412 2.823176 1.434150 18 H 5.906029 5.523913 3.751935 1.790306 2.846647 19 H 4.789385 2.516221 1.790302 3.751933 2.846951 16 17 18 19 16 O 0.000000 17 O 2.537581 0.000000 18 H 3.493199 3.484208 0.000000 19 H 3.492791 3.484719 4.838378 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0815706 0.7095545 0.6615377 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0705833919 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000024 0.000000 0.000032 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.652439809244E-02 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=5.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.39D-03 Max=2.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.54D-04 Max=6.38D-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=3.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=1.10D-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=5.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.81D-08 Max=8.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.41D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.71D-09 Max=4.57D-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 0.005339669 0.003810335 0.004955485 2 6 0.005339515 -0.003809226 0.004955311 3 6 -0.002924500 -0.001034228 -0.003705293 4 6 0.001614770 -0.003531480 -0.000191278 5 6 0.001614337 0.003531284 -0.000191108 6 6 -0.002926063 0.001034726 -0.003704552 7 6 -0.023442205 0.015517861 0.020263055 8 6 -0.023436020 -0.015512484 0.020265631 9 1 -0.000119121 -0.000112775 -0.000074222 10 1 -0.000132724 0.000081157 0.000043383 11 1 -0.000132677 -0.000081230 0.000043215 12 1 -0.000119330 0.000112801 -0.000074155 13 1 0.001952583 -0.001255592 -0.001366175 14 1 0.001951296 0.001256653 -0.001364141 15 16 0.034593573 -0.000027601 -0.037541684 16 8 -0.001654941 0.000016817 -0.009115202 17 8 0.005424588 0.000002087 0.002905726 18 1 -0.001470473 -0.001259838 0.001947613 19 1 -0.001472277 0.001260736 0.001948390 ------------------------------------------------------------------- Cartesian Forces: Max 0.037541684 RMS 0.009709027 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005116 at pt 27 Maximum DWI gradient std dev = 0.005916183 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 = 1.22128 # 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 0.718049 -0.712590 -0.650265 2 6 0 0.717981 0.712665 -0.650153 3 6 0 1.835558 1.409563 -0.090178 4 6 0 2.900840 0.713188 0.425486 5 6 0 2.900916 -0.713023 0.425378 6 6 0 1.835718 -1.409443 -0.090397 7 6 0 -0.521808 -1.360029 -0.938483 8 6 0 -0.521971 1.360012 -0.938247 9 1 0 1.821916 2.498330 -0.083507 10 1 0 3.758495 1.234873 0.848245 11 1 0 3.758627 -1.234677 0.848064 12 1 0 1.822200 -2.498213 -0.083890 13 1 0 -1.064162 -1.132062 -1.855033 14 1 0 -1.064229 1.132127 -1.854895 15 16 0 -1.720364 0.000024 0.299840 16 8 0 -1.383477 -0.000511 1.696843 17 8 0 -3.069293 0.000184 -0.191658 18 1 0 -0.626043 2.410407 -0.685189 19 1 0 -0.625800 -2.410445 -0.685507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425255 0.000000 3 C 2.462937 1.431160 0.000000 4 C 2.820402 2.433490 1.373198 0.000000 5 C 2.433499 2.820383 2.430259 1.426211 0.000000 6 C 1.431167 2.462926 2.819006 2.430264 1.373198 7 C 1.428107 2.432339 3.734627 4.227666 3.740825 8 C 2.432337 1.428124 2.505917 3.740827 4.227660 9 H 3.442347 2.174480 1.088873 2.147064 3.425784 10 H 3.909279 3.429669 2.146822 1.089244 2.169921 11 H 3.429677 3.909262 3.401544 2.169920 1.089245 12 H 2.174483 3.442337 3.907804 3.425788 2.147064 13 H 2.191734 2.833864 4.240631 4.932237 4.593225 14 H 2.833837 2.191717 3.405872 4.593193 4.932201 15 S 2.712264 2.712170 3.844931 4.677597 4.677652 16 O 3.229920 3.230036 3.942580 4.525604 4.525519 17 O 3.881022 3.880888 5.104333 6.044149 6.044237 18 H 3.400134 2.165631 2.723087 4.068544 4.840311 19 H 2.165614 3.400120 4.583139 4.840309 4.068542 6 7 8 9 10 6 C 0.000000 7 C 2.505917 0.000000 8 C 3.734625 2.720041 0.000000 9 H 3.907804 4.594667 2.742290 0.000000 10 H 3.401548 5.314782 4.640001 2.492955 0.000000 11 H 2.146820 4.639999 5.314776 4.307438 2.469550 12 H 1.088873 2.742291 4.594667 4.996543 4.307441 13 H 3.405904 1.089119 2.710148 4.964625 6.013994 14 H 4.240604 2.710143 1.089137 3.651597 5.529575 15 S 3.845075 2.195388 2.195125 4.351579 5.643004 16 O 3.942402 3.087994 3.088189 4.437161 5.355947 17 O 5.104550 2.982886 2.982512 5.493302 7.016021 18 H 4.583153 3.780372 1.085448 2.522351 4.791396 19 H 2.723093 1.085442 3.780345 5.518134 5.904472 11 12 13 14 15 11 H 0.000000 12 H 2.492953 0.000000 13 H 5.529608 3.651630 0.000000 14 H 6.013959 4.964604 2.264189 0.000000 15 S 5.643083 4.351804 2.521051 2.520923 0.000000 16 O 5.355822 4.436878 3.741416 3.741608 1.437049 17 O 7.016153 5.493660 2.840660 2.840411 1.435681 18 H 5.904476 5.518152 3.756271 1.787238 2.824493 19 H 4.791396 2.522370 1.787237 3.756262 2.824773 16 17 18 19 16 O 0.000000 17 O 2.531484 0.000000 18 H 3.472795 3.467307 0.000000 19 H 3.472384 3.467806 4.820852 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0971225 0.7112172 0.6628592 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3456715710 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000017 0.000000 0.000070 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113639201572E-01 A.U. after 17 cycles NFock= 16 Conv=0.73D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=2.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=5.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.32D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.87D-05 Max=3.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=9.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.91D-08 Max=8.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.18D-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 0.005337280 0.003363319 0.005968035 2 6 0.005336966 -0.003362221 0.005968283 3 6 -0.003193129 -0.001029801 -0.004307834 4 6 0.001876317 -0.003933232 -0.000337301 5 6 0.001875740 0.003933045 -0.000337036 6 6 -0.003194903 0.001030523 -0.004307268 7 6 -0.026670906 0.018204112 0.023653811 8 6 -0.026663498 -0.018198383 0.023656093 9 1 -0.000119949 -0.000113025 -0.000077611 10 1 -0.000156672 0.000101709 0.000057378 11 1 -0.000156651 -0.000101802 0.000057223 12 1 -0.000120184 0.000113060 -0.000077547 13 1 0.002148098 -0.001456919 -0.001320417 14 1 0.002146642 0.001457886 -0.001318234 15 16 0.039893208 -0.000028908 -0.043723988 16 8 -0.001617959 0.000018009 -0.011203847 17 8 0.006747298 0.000001690 0.003123380 18 1 -0.001732895 -0.001465459 0.002262998 19 1 -0.001734803 0.001466400 0.002263881 ------------------------------------------------------------------- Cartesian Forces: Max 0.043723988 RMS 0.011221035 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 = 0.004696806 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.46556 # 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 0.720589 -0.711059 -0.647144 2 6 0 0.720521 0.711133 -0.647032 3 6 0 1.833967 1.409084 -0.092379 4 6 0 2.901796 0.711221 0.425279 5 6 0 2.901871 -0.711056 0.425170 6 6 0 1.834126 -1.408963 -0.092598 7 6 0 -0.535299 -1.350712 -0.926283 8 6 0 -0.535459 1.350698 -0.926046 9 1 0 1.821264 2.497711 -0.083965 10 1 0 3.757543 1.235507 0.848597 11 1 0 3.757675 -1.235311 0.848415 12 1 0 1.821546 -2.497593 -0.084348 13 1 0 -1.051940 -1.140714 -1.863014 14 1 0 -1.052016 1.140784 -1.862863 15 16 0 -1.712723 0.000019 0.291424 16 8 0 -1.384036 -0.000504 1.692410 17 8 0 -3.066617 0.000184 -0.190510 18 1 0 -0.636700 2.401496 -0.671298 19 1 0 -0.636468 -2.401530 -0.671611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422192 0.000000 3 C 2.458125 1.426372 0.000000 4 C 2.816138 2.430598 1.376677 0.000000 5 C 2.430607 2.816119 2.429664 1.422277 0.000000 6 C 1.426379 2.458113 2.818046 2.429670 1.376677 7 C 1.436778 2.430283 3.731661 4.229883 3.748297 8 C 2.430285 1.436794 2.512486 3.748297 4.229876 9 H 3.438729 2.172680 1.088734 2.149052 3.423903 10 H 3.905054 3.425694 2.148421 1.089210 2.168080 11 H 3.425702 3.905037 3.402730 2.168078 1.089211 12 H 2.172683 3.438720 3.906704 3.423908 2.149053 13 H 2.191986 2.837176 4.238523 4.929297 4.588357 14 H 2.837150 2.191970 3.396395 4.588327 4.929263 15 S 2.703248 2.703157 3.835594 4.670922 4.670974 16 O 3.226119 3.226232 3.940552 4.525542 4.525459 17 O 3.880375 3.880242 5.100035 6.042079 6.042167 18 H 3.395705 2.167940 2.724743 4.071911 4.838565 19 H 2.167924 3.395688 4.578136 4.838563 4.071913 6 7 8 9 10 6 C 0.000000 7 C 2.512489 0.000000 8 C 3.731661 2.701410 0.000000 9 H 3.906704 4.590561 2.752976 0.000000 10 H 3.402734 5.316693 4.646772 2.492391 0.000000 11 H 2.148419 4.646774 5.316687 4.307491 2.470818 12 H 1.088734 2.752982 4.590563 4.995304 4.307494 13 H 3.396426 1.090175 2.711419 4.965727 6.010856 14 H 4.238498 2.711407 1.090193 3.641629 5.522033 15 S 3.835732 2.166475 2.166222 4.343782 5.635662 16 O 3.940377 3.066100 3.066291 4.435147 5.354958 17 O 5.100251 2.962069 2.961700 5.490025 7.012484 18 H 4.578152 3.762229 1.085967 2.528992 4.793640 19 H 2.724753 1.085961 3.762201 5.512561 5.903084 11 12 13 14 15 11 H 0.000000 12 H 2.492389 0.000000 13 H 5.522065 3.641661 0.000000 14 H 6.010823 4.965708 2.281498 0.000000 15 S 5.635738 4.343999 2.525768 2.525634 0.000000 16 O 5.354836 4.434870 3.748520 3.748698 1.439027 17 O 7.012616 5.490382 2.856193 2.855932 1.437111 18 H 5.903087 5.512582 3.760301 1.783735 2.802098 19 H 4.793646 2.529019 1.783736 3.760285 2.802356 16 17 18 19 16 O 0.000000 17 O 2.525167 0.000000 18 H 3.451845 3.449921 0.000000 19 H 3.451431 3.450407 4.803026 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1130181 0.7129418 0.6641850 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6326859563 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000000 0.000000 0.000118 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.167730635518E-01 A.U. after 17 cycles NFock= 16 Conv=0.63D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=4.49D-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= 28 RMS=6.00D-08 Max=7.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.16D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=1.95D-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 0.004759175 0.002624478 0.006790683 2 6 0.004758804 -0.002623408 0.006791272 3 6 -0.003233322 -0.000912639 -0.004676618 4 6 0.002023070 -0.004040689 -0.000540010 5 6 0.002022394 0.004040499 -0.000539706 6 6 -0.003235269 0.000913547 -0.004676258 7 6 -0.028560318 0.020161527 0.026182331 8 6 -0.028551559 -0.020155199 0.026184003 9 1 -0.000108994 -0.000101906 -0.000081735 10 1 -0.000171472 0.000117997 0.000063920 11 1 -0.000171476 -0.000118105 0.000063777 12 1 -0.000109247 0.000101951 -0.000081680 13 1 0.002184967 -0.001573104 -0.001110470 14 1 0.002183419 0.001573979 -0.001108285 15 16 0.043592094 -0.000029920 -0.048341463 16 8 -0.001413023 0.000018836 -0.013114285 17 8 0.007938215 0.000001193 0.003144934 18 1 -0.001952744 -0.001622360 0.002524330 19 1 -0.001954713 0.001623324 0.002525259 ------------------------------------------------------------------- Cartesian Forces: Max 0.048341463 RMS 0.012283622 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 = 0.003790553 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.70983 # 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 0.722600 -0.710002 -0.643887 2 6 0 0.722531 0.710077 -0.643774 3 6 0 1.832502 1.408707 -0.094560 4 6 0 2.902733 0.709388 0.424980 5 6 0 2.902808 -0.709223 0.424872 6 6 0 1.832660 -1.408586 -0.094778 7 6 0 -0.548527 -1.341253 -0.913893 8 6 0 -0.548682 1.341242 -0.913656 9 1 0 1.820731 2.497211 -0.084424 10 1 0 3.756596 1.236174 0.848940 11 1 0 3.756728 -1.235979 0.848757 12 1 0 1.821012 -2.497093 -0.084807 13 1 0 -1.040605 -1.149275 -1.868950 14 1 0 -1.040689 1.149350 -1.868787 15 16 0 -1.705062 0.000014 0.282878 16 8 0 -1.384464 -0.000498 1.687642 17 8 0 -3.063732 0.000184 -0.189458 18 1 0 -0.647744 2.392425 -0.657014 19 1 0 -0.647523 -2.392453 -0.657323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420079 0.000000 3 C 2.454093 1.421884 0.000000 4 C 2.812495 2.428068 1.379987 0.000000 5 C 2.428077 2.812477 2.429196 1.418611 0.000000 6 C 1.421891 2.454081 2.817293 2.429202 1.379987 7 C 1.444695 2.428273 3.728657 4.231891 3.755459 8 C 2.428278 1.444710 2.519028 3.755456 4.231885 9 H 3.435856 2.170890 1.088615 2.150938 3.422206 10 H 3.901444 3.422064 2.149906 1.089186 2.166415 11 H 3.422072 3.901427 3.403948 2.166414 1.089188 12 H 2.170892 3.435847 3.905829 3.422210 2.150938 13 H 2.191491 2.840229 4.236329 4.926121 4.583206 14 H 2.840204 2.191475 3.386794 4.583177 4.926088 15 S 2.693800 2.693712 3.826386 4.664245 4.664295 16 O 3.221668 3.221778 3.938397 4.525297 4.525217 17 O 3.879069 3.878935 5.095689 6.039802 6.039889 18 H 3.391617 2.169821 2.726843 4.075440 4.837057 19 H 2.169806 3.391597 4.573406 4.837057 4.075446 6 7 8 9 10 6 C 0.000000 7 C 2.519034 0.000000 8 C 3.728659 2.682495 0.000000 9 H 3.905829 4.586415 2.763694 0.000000 10 H 3.403952 5.318345 4.653300 2.491778 0.000000 11 H 2.149905 4.653304 5.318338 4.307624 2.472153 12 H 1.088615 2.763705 4.586420 4.994304 4.307627 13 H 3.386824 1.091389 2.712426 4.966754 6.007531 14 H 4.236305 2.712407 1.091407 3.631584 5.514302 15 S 3.826519 2.137483 2.137242 4.336141 5.628341 16 O 3.938226 3.043748 3.043936 4.433063 5.353809 17 O 5.095905 2.941176 2.940812 5.486725 7.008766 18 H 4.573423 3.743819 1.086584 2.536179 4.796146 19 H 2.726858 1.086578 3.743789 5.507205 5.901866 11 12 13 14 15 11 H 0.000000 12 H 2.491776 0.000000 13 H 5.514332 3.631616 0.000000 14 H 6.007500 4.966736 2.298626 0.000000 15 S 5.628414 4.336350 2.528386 2.528247 0.000000 16 O 5.353690 4.432791 3.753302 3.753468 1.440883 17 O 7.008899 5.487082 2.869668 2.869396 1.438432 18 H 5.901867 5.507228 3.763877 1.779898 2.779380 19 H 4.796158 2.536215 1.779901 3.763854 2.779616 16 17 18 19 16 O 0.000000 17 O 2.518620 0.000000 18 H 3.430197 3.431971 0.000000 19 H 3.429781 3.432445 4.784879 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1292889 0.7147376 0.6655173 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9329607282 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= -0.000024 0.000000 0.000170 Rot= 1.000000 0.000000 0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.225492341687E-01 A.U. after 17 cycles NFock= 16 Conv=0.59D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.27D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.93D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.70D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.07D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.30D-05 Max=2.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.57D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.04D-08 Max=8.76D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003805755 0.001819211 0.007448813 2 6 0.003805488 -0.001818162 0.007449645 3 6 -0.003107851 -0.000715217 -0.004839742 4 6 0.002066646 -0.003914878 -0.000788423 5 6 0.002065889 0.003914674 -0.000788131 6 6 -0.003109947 0.000716274 -0.004839596 7 6 -0.029314335 0.021378672 0.027905976 8 6 -0.029304232 -0.021371600 0.027906815 9 1 -0.000090006 -0.000082983 -0.000088625 10 1 -0.000177272 0.000129014 0.000061913 11 1 -0.000177296 -0.000129138 0.000061781 12 1 -0.000090272 0.000083040 -0.000088583 13 1 0.002088264 -0.001616792 -0.000799043 14 1 0.002086713 0.001617587 -0.000796983 15 16 0.045817877 -0.000030621 -0.051473286 16 8 -0.001066491 0.000019328 -0.014787474 17 8 0.008948673 0.000000620 0.002987967 18 1 -0.002122811 -0.001728220 0.002733032 19 1 -0.002124791 0.001729190 0.002733943 ------------------------------------------------------------------- Cartesian Forces: Max 0.051473286 RMS 0.012941497 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 = 0.003169660 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.95410 # 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 0.724068 -0.709334 -0.640478 2 6 0 0.724000 0.709410 -0.640365 3 6 0 1.831166 1.408442 -0.096702 4 6 0 2.903639 0.707711 0.424574 5 6 0 2.903714 -0.707546 0.424466 6 6 0 1.831323 -1.408320 -0.096921 7 6 0 -0.561448 -1.331715 -0.901311 8 6 0 -0.561599 1.331707 -0.901073 9 1 0 1.820325 2.496838 -0.084915 10 1 0 3.755669 1.236863 0.849238 11 1 0 3.755802 -1.236669 0.849055 12 1 0 1.820604 -2.496719 -0.085298 13 1 0 -1.030367 -1.157666 -1.872837 14 1 0 -1.030459 1.157745 -1.872663 15 16 0 -1.697390 0.000009 0.274205 16 8 0 -1.384745 -0.000491 1.682519 17 8 0 -3.060639 0.000185 -0.188519 18 1 0 -0.659182 2.383218 -0.642235 19 1 0 -0.658971 -2.383241 -0.642538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418744 0.000000 3 C 2.450782 1.417756 0.000000 4 C 2.809428 2.425887 1.383095 0.000000 5 C 2.425895 2.809410 2.428864 1.415256 0.000000 6 C 1.417762 2.450771 2.816762 2.428869 1.383095 7 C 1.451876 2.426244 3.725648 4.233681 3.762263 8 C 2.426252 1.451890 2.525515 3.762258 4.233674 9 H 3.433652 2.169182 1.088514 2.152702 3.420712 10 H 3.898403 3.418793 2.151269 1.089173 2.164944 11 H 3.418801 3.898387 3.405186 2.164943 1.089174 12 H 2.169185 3.433643 3.905192 3.420717 2.152703 13 H 2.190377 2.843020 4.234139 4.922818 4.577904 14 H 2.842997 2.190362 3.377245 4.577877 4.922787 15 S 2.683891 2.683806 3.817324 4.657567 4.657615 16 O 3.216499 3.216606 3.936090 4.524844 4.524766 17 O 3.877072 3.876939 5.091304 6.037308 6.037395 18 H 3.387811 2.171365 2.729401 4.079106 4.835794 19 H 2.171351 3.387787 4.568980 4.835794 4.079116 6 7 8 9 10 6 C 0.000000 7 C 2.525523 0.000000 8 C 3.725652 2.663421 0.000000 9 H 3.905191 4.582265 2.774383 0.000000 10 H 3.405190 5.319729 4.659548 2.491132 0.000000 11 H 2.151268 4.659556 5.319723 4.307835 2.473532 12 H 1.088514 2.774398 4.582273 4.993557 4.307838 13 H 3.377273 1.092722 2.713125 4.967747 6.004133 14 H 4.234117 2.713099 1.092739 3.621626 5.506544 15 S 3.817452 2.108480 2.108251 4.328677 5.621061 16 O 3.935922 3.020952 3.021138 4.430908 5.352500 17 O 5.091519 2.920271 2.919912 5.483413 7.004882 18 H 4.568998 3.725238 1.087288 2.543908 4.798910 19 H 2.729420 1.087282 3.725206 5.502092 5.900814 11 12 13 14 15 11 H 0.000000 12 H 2.491130 0.000000 13 H 5.506573 3.621657 0.000000 14 H 6.004104 4.967730 2.315412 0.000000 15 S 5.621132 4.328877 2.528818 2.528674 0.000000 16 O 5.352384 4.430642 3.755688 3.755842 1.442601 17 O 7.005014 5.483768 2.880893 2.880611 1.439639 18 H 5.900814 5.502118 3.766964 1.775833 2.756343 19 H 4.798927 2.543952 1.775838 3.766934 2.756558 16 17 18 19 16 O 0.000000 17 O 2.511853 0.000000 18 H 3.407784 3.413459 0.000000 19 H 3.407365 3.413921 4.766459 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1459423 0.7166094 0.6668555 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2469059225 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= -0.000052 0.000000 0.000224 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.285196506937E-01 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.11D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=4.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.53D-05 Max=1.10D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.19D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.63D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.43D-09 Max=8.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002663893 0.001090035 0.007976946 2 6 0.002663868 -0.001088981 0.007977899 3 6 -0.002882789 -0.000471972 -0.004838801 4 6 0.002026027 -0.003628064 -0.001070159 5 6 0.002025186 0.003627840 -0.001069925 6 6 -0.002885032 0.000473137 -0.004838873 7 6 -0.029164219 0.021883757 0.028909100 8 6 -0.029152873 -0.021875888 0.028908971 9 1 -0.000066801 -0.000059704 -0.000099426 10 1 -0.000175214 0.000134421 0.000051147 11 1 -0.000175255 -0.000134561 0.000051025 12 1 -0.000067079 0.000059778 -0.000099400 13 1 0.001893140 -0.001607757 -0.000442743 14 1 0.001891677 0.001608502 -0.000440902 15 16 0.046739642 -0.000031010 -0.053245132 16 8 -0.000604085 0.000019514 -0.016183495 17 8 0.009749294 -0.000000008 0.002669688 18 1 -0.002238714 -0.001783382 0.002891619 19 1 -0.002240664 0.001784340 0.002892460 ------------------------------------------------------------------- Cartesian Forces: Max 0.053245132 RMS 0.013247978 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 = 0.000003760 at pt 67 Maximum DWI gradient std dev = 0.002669552 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.19837 # 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 0.725003 -0.708970 -0.636891 2 6 0 0.724935 0.709046 -0.636777 3 6 0 1.829954 1.408289 -0.098797 4 6 0 2.904505 0.706198 0.424043 5 6 0 2.904580 -0.706033 0.423935 6 6 0 1.830110 -1.408167 -0.099016 7 6 0 -0.574038 -1.322175 -0.888537 8 6 0 -0.574183 1.322170 -0.888300 9 1 0 1.820045 2.496592 -0.085471 10 1 0 3.754779 1.237561 0.849456 11 1 0 3.754911 -1.237367 0.849272 12 1 0 1.820323 -2.496473 -0.085853 13 1 0 -1.021365 -1.165868 -1.874742 14 1 0 -1.021464 1.165951 -1.874559 15 16 0 -1.689725 0.000004 0.265413 16 8 0 -1.384855 -0.000485 1.677029 17 8 0 -3.057345 0.000184 -0.187716 18 1 0 -0.670986 2.373920 -0.626876 19 1 0 -0.670786 -2.373938 -0.627176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418016 0.000000 3 C 2.448111 1.414012 0.000000 4 C 2.806868 2.424020 1.385985 0.000000 5 C 2.424029 2.806851 2.428668 1.412231 0.000000 6 C 1.414018 2.448100 2.816456 2.428673 1.385985 7 C 1.458373 2.424164 3.722674 4.235259 3.768686 8 C 2.424175 1.458387 2.531917 3.768679 4.235252 9 H 3.432026 2.167608 1.088429 2.154337 3.419432 10 H 3.895863 3.415871 2.152506 1.089169 2.163669 11 H 3.415878 3.895847 3.406434 2.163667 1.089170 12 H 2.167610 3.432017 3.904795 3.419436 2.154338 13 H 2.188797 2.845597 4.232055 4.919502 4.572571 14 H 2.845575 2.188784 3.367884 4.572546 4.919473 15 S 2.673520 2.673438 3.808419 4.650895 4.650941 16 O 3.210557 3.210661 3.933599 4.524156 4.524079 17 O 3.874379 3.874245 5.086880 6.034597 6.034683 18 H 3.384242 2.172671 2.732400 4.082875 4.834768 19 H 2.172657 3.384216 4.564879 4.834770 4.082889 6 7 8 9 10 6 C 0.000000 7 C 2.531929 0.000000 8 C 3.722679 2.644345 0.000000 9 H 3.904795 4.578157 2.784982 0.000000 10 H 3.406439 5.320857 4.665497 2.490470 0.000000 11 H 2.152506 4.665509 5.320850 4.308120 2.474928 12 H 1.088429 2.785003 4.578167 4.993064 4.308124 13 H 3.367911 1.094136 2.713554 4.968774 6.000773 14 H 4.232034 2.713522 1.094153 3.611871 5.498898 15 S 3.808542 2.079547 2.079330 4.321407 5.613847 16 O 3.933434 2.997736 2.997919 4.428677 5.351025 17 O 5.087095 2.899413 2.899061 5.480094 7.000847 18 H 4.564899 3.706613 1.088067 2.552137 4.801902 19 H 2.732425 1.088061 3.706580 5.497248 5.899914 11 12 13 14 15 11 H 0.000000 12 H 2.490469 0.000000 13 H 5.498925 3.611900 0.000000 14 H 6.000746 4.968759 2.331819 0.000000 15 S 5.613915 4.321599 2.527099 2.526953 0.000000 16 O 5.350911 4.428416 3.755706 3.755850 1.444162 17 O 7.000979 5.480448 2.889801 2.889509 1.440732 18 H 5.899913 5.497277 3.769620 1.771648 2.733036 19 H 4.801925 2.552188 1.771655 3.769583 2.733231 16 17 18 19 16 O 0.000000 17 O 2.504895 0.000000 18 H 3.384581 3.394435 0.000000 19 H 3.384159 3.394885 4.747858 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1629697 0.7185596 0.6681982 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5743692417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= -0.000083 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) = -0.345389089457E-01 A.U. after 17 cycles NFock= 16 Conv=0.45D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.97D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=3.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.45D-05 Max=9.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.56D-07 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=2.04D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.38D-08 Max=4.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.65D-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 0.001473040 0.000501909 0.008402765 2 6 0.001473379 -0.000500799 0.008403734 3 6 -0.002610650 -0.000212575 -0.004712648 4 6 0.001919743 -0.003243166 -0.001374077 5 6 0.001918839 0.003242896 -0.001373924 6 6 -0.002613054 0.000213847 -0.004712915 7 6 -0.028303907 0.021718804 0.029269074 8 6 -0.028291452 -0.021710147 0.029267920 9 1 -0.000042552 -0.000034919 -0.000114572 10 1 -0.000166633 0.000134386 0.000031820 11 1 -0.000166702 -0.000134535 0.000031698 12 1 -0.000042841 0.000034998 -0.000114567 13 1 0.001634746 -0.001565894 -0.000084444 14 1 0.001633450 0.001566636 -0.000082865 15 16 0.046510041 -0.000031163 -0.053776280 16 8 -0.000049059 0.000019448 -0.017273187 17 8 0.010322574 -0.000000653 0.002205645 18 1 -0.002298540 -0.001789692 0.003003040 19 1 -0.002300424 0.001790618 0.003003782 ------------------------------------------------------------------- Cartesian Forces: Max 0.053776280 RMS 0.013248318 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 = 0.002283661 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.44264 # 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 0.725424 -0.708833 -0.633090 2 6 0 0.725356 0.708910 -0.632976 3 6 0 1.828852 1.408249 -0.100841 4 6 0 2.905323 0.704850 0.423366 5 6 0 2.905397 -0.704685 0.423259 6 6 0 1.829007 -1.408126 -0.101060 7 6 0 -0.586277 -1.312721 -0.875576 8 6 0 -0.586417 1.312721 -0.875339 9 1 0 1.819885 2.496471 -0.086124 10 1 0 3.753936 1.238254 0.849552 11 1 0 3.754068 -1.238061 0.849368 12 1 0 1.820161 -2.496352 -0.086507 13 1 0 -1.013673 -1.173921 -1.874781 14 1 0 -1.013778 1.174008 -1.874590 15 16 0 -1.682087 -0.000002 0.256516 16 8 0 -1.384770 -0.000479 1.671160 17 8 0 -3.053857 0.000184 -0.187079 18 1 0 -0.683108 2.364589 -0.610855 19 1 0 -0.682917 -2.364602 -0.611151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417743 0.000000 3 C 2.445993 1.410655 0.000000 4 C 2.804739 2.422423 1.388651 0.000000 5 C 2.422431 2.804722 2.428605 1.409536 0.000000 6 C 1.410661 2.445981 2.816376 2.428611 1.388652 7 C 1.464254 2.422030 3.719778 4.236640 3.774715 8 C 2.422043 1.464266 2.538208 3.774704 4.236632 9 H 3.430888 2.166199 1.088359 2.155844 3.418364 10 H 3.893747 3.413267 2.153623 1.089173 2.162581 11 H 3.413275 3.893730 3.407684 2.162579 1.089174 12 H 2.166201 3.430879 3.904637 3.418368 2.155845 13 H 2.186907 2.848044 4.230180 4.916279 4.567306 14 H 2.848024 2.186895 3.358810 4.567282 4.916252 15 S 2.662696 2.662618 3.799680 4.644242 4.644286 16 O 3.203787 3.203889 3.930886 4.523204 4.523129 17 O 3.870994 3.870861 5.082414 6.031668 6.031755 18 H 3.380885 2.173829 2.735808 4.086708 4.833964 19 H 2.173816 3.380856 4.561120 4.833967 4.086726 6 7 8 9 10 6 C 0.000000 7 C 2.538223 0.000000 8 C 3.719784 2.625443 0.000000 9 H 3.904637 4.574145 2.795427 0.000000 10 H 3.407689 5.321747 4.671131 2.489811 0.000000 11 H 2.153623 4.671145 5.321739 4.308473 2.476315 12 H 1.088359 2.795453 4.574157 4.992823 4.308477 13 H 3.358835 1.095602 2.713821 4.969922 5.997556 14 H 4.230161 2.713782 1.095619 3.602383 5.491464 15 S 3.799797 2.050772 2.050569 4.314347 5.606721 16 O 3.930725 2.974128 2.974310 4.426355 5.349374 17 O 5.082627 2.878662 2.878318 5.476769 6.996676 18 H 4.561140 3.688098 1.088911 2.560802 4.805079 19 H 2.735837 1.088904 3.688064 5.492696 5.899144 11 12 13 14 15 11 H 0.000000 12 H 2.489809 0.000000 13 H 5.491489 3.602411 0.000000 14 H 5.997531 4.969909 2.347930 0.000000 15 S 5.606786 4.314530 2.523350 2.523203 0.000000 16 O 5.349262 4.426100 3.753449 3.753585 1.445550 17 O 6.996807 5.477121 2.896413 2.896114 1.441710 18 H 5.899142 5.492727 3.771981 1.767442 2.709535 19 H 4.805106 2.560862 1.767450 3.771937 2.709709 16 17 18 19 16 O 0.000000 17 O 2.497780 0.000000 18 H 3.360576 3.374973 0.000000 19 H 3.360152 3.375412 4.729191 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1803509 0.7205903 0.6695425 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9148580228 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= -0.000113 0.000000 0.000327 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.404825961790E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.84D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.53D-07 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 46 RMS=1.88D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=4.08D-08 Max=4.03D-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 0.000326809 0.000068326 0.008743665 2 6 0.000327586 -0.000067127 0.008744545 3 6 -0.002328402 0.000039993 -0.004492651 4 6 0.001764292 -0.002809272 -0.001690440 5 6 0.001763295 0.002808959 -0.001690406 6 6 -0.002331001 -0.000038651 -0.004493105 7 6 -0.026879661 0.020928597 0.029047444 8 6 -0.026866305 -0.020919229 0.029045274 9 1 -0.000019555 -0.000010708 -0.000133947 10 1 -0.000152729 0.000129388 0.000004245 11 1 -0.000152816 -0.000129553 0.000004126 12 1 -0.000019857 0.000010803 -0.000133963 13 1 0.001344238 -0.001508513 0.000246438 14 1 0.001343167 0.001509284 0.000247723 15 16 0.045251892 -0.000031008 -0.053167032 16 8 0.000577323 0.000019146 -0.018033286 17 8 0.010657902 -0.000001317 0.001610329 18 1 -0.002302196 -0.001749750 0.003070219 19 1 -0.002303982 0.001750632 0.003070823 ------------------------------------------------------------------- Cartesian Forces: Max 0.053167032 RMS 0.012977435 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= -0.0000926547 Current lowest Hessian eigenvalue = 0.0004009062 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 = 0.001993877 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.68691 # 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 0.725352 -0.708861 -0.629030 2 6 0 0.725284 0.708939 -0.628916 3 6 0 1.827844 1.408319 -0.102831 4 6 0 2.906088 0.703663 0.422523 5 6 0 2.906161 -0.703499 0.422415 6 6 0 1.827998 -1.408196 -0.103050 7 6 0 -0.598150 -1.303457 -0.862425 8 6 0 -0.598284 1.303461 -0.862190 9 1 0 1.819837 2.496473 -0.086915 10 1 0 3.753155 1.238930 0.849480 11 1 0 3.753286 -1.238738 0.849295 12 1 0 1.820112 -2.496353 -0.087297 13 1 0 -1.007314 -1.181923 -1.873084 14 1 0 -1.007424 1.182014 -1.872886 15 16 0 -1.674500 -0.000007 0.247529 16 8 0 -1.384457 -0.000472 1.664902 17 8 0 -3.050183 0.000184 -0.186647 18 1 0 -0.695488 2.355293 -0.594073 19 1 0 -0.695306 -2.355301 -0.594366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417800 0.000000 3 C 2.444346 1.407670 0.000000 4 C 2.802962 2.421044 1.391095 0.000000 5 C 2.421052 2.802945 2.428667 1.407162 0.000000 6 C 1.407675 2.444334 2.816515 2.428673 1.391096 7 C 1.469583 2.419864 3.717009 4.237842 3.780339 8 C 2.419879 1.469594 2.544350 3.780326 4.237833 9 H 3.430154 2.164969 1.088300 2.157228 3.417504 10 H 3.891975 3.410945 2.154625 1.089186 2.161669 11 H 3.410952 3.891959 3.408927 2.161667 1.089187 12 H 2.164971 3.430145 3.904711 3.417508 2.157229 13 H 2.184854 2.850475 4.228625 4.913243 4.562181 14 H 2.850456 2.184843 3.350082 4.562159 4.913218 15 S 2.651438 2.651363 3.791115 4.637625 4.637666 16 O 3.196128 3.196228 3.927907 4.521956 4.521884 17 O 3.866926 3.866794 5.077895 6.028527 6.028613 18 H 3.377728 2.174923 2.739576 4.090561 4.833356 19 H 2.174911 3.377697 4.557711 4.833360 4.090582 6 7 8 9 10 6 C 0.000000 7 C 2.544369 0.000000 8 C 3.717017 2.606917 0.000000 9 H 3.904710 4.570289 2.805644 0.000000 10 H 3.408932 5.322425 4.676430 2.489170 0.000000 11 H 2.154626 4.676448 5.322416 4.308888 2.477669 12 H 1.088300 2.805676 4.570304 4.992826 4.308891 13 H 3.350106 1.097094 2.714101 4.971296 5.994576 14 H 4.228607 2.714056 1.097110 3.593174 5.484307 15 S 3.791226 2.022254 2.022065 4.307512 5.599710 16 O 3.927748 2.950158 2.950340 4.423924 5.347531 17 O 5.078107 2.858080 2.857744 5.473437 6.992386 18 H 4.557732 3.669869 1.089810 2.569825 4.808381 19 H 2.739610 1.089804 3.669834 5.488458 5.898474 11 12 13 14 15 11 H 0.000000 12 H 2.489168 0.000000 13 H 5.484331 3.593201 0.000000 14 H 5.994553 4.971285 2.363937 0.000000 15 S 5.599771 4.307687 2.517750 2.517604 0.000000 16 O 5.347422 4.423674 3.749054 3.749183 1.446745 17 O 6.992517 5.473787 2.900821 2.900516 1.442572 18 H 5.898470 5.488491 3.774255 1.763307 2.685926 19 H 4.808413 2.569891 1.763316 3.774207 2.686079 16 17 18 19 16 O 0.000000 17 O 2.490557 0.000000 18 H 3.335757 3.355165 0.000000 19 H 3.335332 3.355591 4.710594 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1980554 0.7227039 0.6708849 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2676427008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= -0.000143 0.000000 0.000375 Rot= 1.000000 0.000000 -0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.462416319821E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.73D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.20D-04 Max=1.17D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.65D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.14D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.61D-07 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=1.73D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.78D-08 Max=3.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.00D-09 Max=7.29D-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 -0.000715965 -0.000224648 0.009007468 2 6 -0.000714707 0.000225977 0.009008173 3 6 -0.002059791 0.000269344 -0.004202341 4 6 0.001574259 -0.002362710 -0.002010620 5 6 0.001573155 0.002362340 -0.002010724 6 6 -0.002062620 -0.000267947 -0.004202961 7 6 -0.024998343 0.019557689 0.028291317 8 6 -0.024984330 -0.019547743 0.028288216 9 1 0.000000744 0.000011516 -0.000156977 10 1 -0.000134443 0.000120072 -0.000031247 11 1 -0.000134550 -0.000120253 -0.000031371 12 1 0.000000425 -0.000011406 -0.000157013 13 1 0.001047646 -0.001449550 0.000531173 14 1 0.001046840 0.001450382 0.000532172 15 16 0.043061627 -0.000030537 -0.051501416 16 8 0.001254760 0.000018636 -0.018443473 17 8 0.010748414 -0.000001983 0.000897949 18 1 -0.002250729 -0.001666611 0.003095617 19 1 -0.002252392 0.001667431 0.003096058 ------------------------------------------------------------------- Cartesian Forces: Max 0.051501416 RMS 0.012462340 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 = 0.001785945 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.93118 # 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 0.724804 -0.709006 -0.624654 2 6 0 0.724737 0.709084 -0.624540 3 6 0 1.826908 1.408495 -0.104771 4 6 0 2.906794 0.702628 0.421482 5 6 0 2.906868 -0.702464 0.421374 6 6 0 1.827060 -1.408371 -0.104990 7 6 0 -0.609638 -1.294500 -0.849084 8 6 0 -0.609764 1.294509 -0.848850 9 1 0 1.819893 2.496593 -0.087886 10 1 0 3.752448 1.239577 0.849179 11 1 0 3.752578 -1.239387 0.848993 12 1 0 1.820166 -2.496472 -0.088269 13 1 0 -1.002268 -1.190031 -1.869781 14 1 0 -1.002381 1.190127 -1.869578 15 16 0 -1.666996 -0.000012 0.238469 16 8 0 -1.383878 -0.000465 1.658239 17 8 0 -3.046333 0.000183 -0.186468 18 1 0 -0.708056 2.346109 -0.576398 19 1 0 -0.707884 -2.346113 -0.576689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418090 0.000000 3 C 2.443097 1.405033 0.000000 4 C 2.801463 2.419830 1.393321 0.000000 5 C 2.419839 2.801446 2.428845 1.405092 0.000000 6 C 1.405038 2.443085 2.816866 2.428851 1.393323 7 C 1.474417 2.417711 3.714423 4.238886 3.785549 8 C 2.417728 1.474426 2.550298 3.785532 4.238876 9 H 3.429753 2.163920 1.088251 2.158499 3.416844 10 H 3.890475 3.408857 2.155518 1.089206 2.160914 11 H 3.408865 3.890458 3.410154 2.160912 1.089207 12 H 2.163923 3.429744 3.905008 3.416848 2.158500 13 H 2.182773 2.853034 4.227509 4.910479 4.557241 14 H 2.853017 2.182764 3.341722 4.557221 4.910457 15 S 2.639765 2.639694 3.782733 4.631064 4.631103 16 O 3.187502 3.187600 3.924604 4.520374 4.520303 17 O 3.862179 3.862048 5.073312 6.025177 6.025262 18 H 3.374781 2.176020 2.743646 4.094379 4.832910 19 H 2.176009 3.374748 4.554663 4.832915 4.094404 6 7 8 9 10 6 C 0.000000 7 C 2.550321 0.000000 8 C 3.714432 2.589010 0.000000 9 H 3.905008 4.566665 2.815547 0.000000 10 H 3.410160 5.322917 4.681369 2.488564 0.000000 11 H 2.155519 4.681392 5.322907 4.309357 2.478964 12 H 1.088252 2.815585 4.566682 4.993065 4.309361 13 H 3.341744 1.098587 2.714645 4.973020 5.991916 14 H 4.227493 2.714595 1.098603 3.584202 5.477452 15 S 3.782838 1.994110 1.993938 4.300923 5.592846 16 O 3.924449 2.925858 2.926040 4.421358 5.345478 17 O 5.073522 2.837736 2.837411 5.470095 6.987996 18 H 4.554686 3.652134 1.090759 2.579111 4.811733 19 H 2.743684 1.090753 3.652100 5.484559 5.897867 11 12 13 14 15 11 H 0.000000 12 H 2.488562 0.000000 13 H 5.477474 3.584230 0.000000 14 H 5.991895 4.973012 2.380158 0.000000 15 S 5.592904 4.301089 2.510522 2.510380 0.000000 16 O 5.345371 4.421113 3.742675 3.742799 1.447723 17 O 6.988126 5.470442 2.903163 2.902855 1.443310 18 H 5.897863 5.484594 3.776729 1.759328 2.662304 19 H 4.811770 2.579185 1.759339 3.776677 2.662437 16 17 18 19 16 O 0.000000 17 O 2.483284 0.000000 18 H 3.310099 3.335110 0.000000 19 H 3.309673 3.335525 4.692223 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2160408 0.7249037 0.6722203 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6317580154 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= -0.000170 0.000000 0.000420 Rot= 1.000000 0.000000 -0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517185733648E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-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 -0.001619884 -0.000402577 0.009194054 2 6 -0.001618124 0.000404074 0.009194530 3 6 -0.001818669 0.000464727 -0.003858658 4 6 0.001363112 -0.001929547 -0.002326596 5 6 0.001361885 0.001929104 -0.002326851 6 6 -0.001821766 -0.000463281 -0.003859412 7 6 -0.022739811 0.017652289 0.027038405 8 6 -0.022725439 -0.017641963 0.027034544 9 1 0.000017601 0.000030654 -0.000182700 10 1 -0.000112299 0.000107231 -0.000074258 11 1 -0.000112430 -0.000107426 -0.000074390 12 1 0.000017263 -0.000030533 -0.000182757 13 1 0.000765986 -0.001399491 0.000758926 14 1 0.000765458 0.001400406 0.000759664 15 16 0.040018548 -0.000029708 -0.048855325 16 8 0.001962652 0.000017941 -0.018484520 17 8 0.010589062 -0.000002639 0.000083221 18 1 -0.002145813 -0.001543680 0.003080931 19 1 -0.002147333 0.001544420 0.003081194 ------------------------------------------------------------------- Cartesian Forces: Max 0.048855325 RMS 0.011725762 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 = 0.001652009 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 = 3.17545 # 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 0.723787 -0.709231 -0.619888 2 6 0 0.723721 0.709310 -0.619773 3 6 0 1.826021 1.408775 -0.106661 4 6 0 2.907441 0.701735 0.420206 5 6 0 2.907513 -0.701571 0.420098 6 6 0 1.826171 -1.408650 -0.106881 7 6 0 -0.620709 -1.286002 -0.835545 8 6 0 -0.620828 1.286016 -0.835314 9 1 0 1.820045 2.496828 -0.089091 10 1 0 3.751837 1.240184 0.848569 11 1 0 3.751967 -1.239995 0.848383 12 1 0 1.820315 -2.496706 -0.089474 13 1 0 -0.998476 -1.198472 -1.864991 14 1 0 -0.998591 1.198574 -1.864784 15 16 0 -1.659613 -0.000018 0.229353 16 8 0 -1.382981 -0.000459 1.651153 17 8 0 -3.042315 0.000182 -0.186608 18 1 0 -0.720729 2.337132 -0.557658 19 1 0 -0.720566 -2.337132 -0.557948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418541 0.000000 3 C 2.442186 1.402712 0.000000 4 C 2.800173 2.418728 1.395336 0.000000 5 C 2.418737 2.800155 2.429127 1.403306 0.000000 6 C 1.402717 2.442173 2.817425 2.429134 1.395338 7 C 1.478797 2.415640 3.712086 4.239794 3.790324 8 C 2.415659 1.478804 2.555988 3.790303 4.239783 9 H 3.429627 2.163046 1.088211 2.159669 3.416375 10 H 3.889174 3.406955 2.156306 1.089233 2.160297 11 H 3.406964 3.889157 3.411357 2.160295 1.089233 12 H 2.163049 3.429618 3.905523 3.416379 2.159670 13 H 2.180786 2.855899 4.226966 4.908064 4.552504 14 H 2.855884 2.180778 3.333709 4.552484 4.908043 15 S 2.627696 2.627630 3.774552 4.624593 4.624630 16 O 3.177806 3.177903 3.920911 4.518410 4.518340 17 O 3.856750 3.856620 5.068651 6.021627 6.021711 18 H 3.372066 2.177177 2.747941 4.098092 4.832584 19 H 2.177166 3.372031 4.551986 4.832590 4.098120 6 7 8 9 10 6 C 0.000000 7 C 2.556016 0.000000 8 C 3.712095 2.572018 0.000000 9 H 3.905523 4.563362 2.825026 0.000000 10 H 3.411363 5.323253 4.685912 2.488008 0.000000 11 H 2.156307 4.685939 5.323242 4.309875 2.480179 12 H 1.088211 2.825071 4.563381 4.993534 4.309878 13 H 3.333730 1.100058 2.715793 4.975250 5.989651 14 H 4.226952 2.715740 1.100072 3.575368 5.470886 15 S 3.774651 1.966490 1.966335 4.294608 5.586173 16 O 3.920758 2.901266 2.901450 4.418627 5.343191 17 O 5.068858 2.817723 2.817408 5.466744 6.983531 18 H 4.552009 3.635151 1.091750 2.588550 4.815041 19 H 2.747983 1.091744 3.635117 5.481030 5.897276 11 12 13 14 15 11 H 0.000000 12 H 2.488006 0.000000 13 H 5.470907 3.575396 0.000000 14 H 5.989632 4.975245 2.397046 0.000000 15 S 5.586227 4.294765 2.501933 2.501796 0.000000 16 O 5.343087 4.418387 3.734480 3.734601 1.448461 17 O 6.983660 5.467088 2.903621 2.903313 1.443914 18 H 5.897270 5.481067 3.779783 1.755591 2.638780 19 H 4.815083 2.588631 1.755602 3.779727 2.638892 16 17 18 19 16 O 0.000000 17 O 2.476036 0.000000 18 H 3.283558 3.314932 0.000000 19 H 3.283133 3.315335 4.674264 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2342466 0.7271947 0.6735416 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0058944526 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.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) = -0.568262159849E-01 A.U. after 16 cycles NFock= 15 Conv=0.81D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.54D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.61D-04 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.33D-05 Max=6.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.21D-05 Max=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.54D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.46D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=3.23D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.92D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002364129 -0.000493384 0.009296547 2 6 -0.002361891 0.000495078 0.009296760 3 6 -0.001611407 0.000619353 -0.003473330 4 6 0.001144098 -0.001527875 -0.002630322 5 6 0.001142724 0.001527345 -0.002630740 6 6 -0.001614803 -0.000617870 -0.003474183 7 6 -0.020169453 0.015265983 0.025323801 8 6 -0.020155092 -0.015255549 0.025319442 9 1 0.000030788 0.000046125 -0.000209760 10 1 -0.000086576 0.000091658 -0.000124420 11 1 -0.000086733 -0.000091871 -0.000124562 12 1 0.000030423 -0.000045991 -0.000209836 13 1 0.000515803 -0.001365429 0.000924491 14 1 0.000515546 0.001366433 0.000925012 15 16 0.036196912 -0.000028441 -0.045307465 16 8 0.002678446 0.000017076 -0.018137614 17 8 0.010175769 -0.000003280 -0.000817591 18 1 -0.001989532 -0.001384919 0.003026849 19 1 -0.001990892 0.001385559 0.003026920 ------------------------------------------------------------------- Cartesian Forces: Max 0.045307465 RMS 0.010790251 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 = 0.001592410 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 = 3.41970 # 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 0.722297 -0.709512 -0.614635 2 6 0 0.722232 0.709592 -0.614520 3 6 0 1.825158 1.409156 -0.108504 4 6 0 2.908026 0.700973 0.418641 5 6 0 2.908098 -0.700809 0.418533 6 6 0 1.825306 -1.409031 -0.108725 7 6 0 -0.631314 -1.278155 -0.821803 8 6 0 -0.631426 1.278175 -0.821574 9 1 0 1.820287 2.497176 -0.090593 10 1 0 3.751353 1.240737 0.847540 11 1 0 3.751481 -1.240549 0.847353 12 1 0 1.820555 -2.497053 -0.090977 13 1 0 -0.995845 -1.207564 -1.858812 14 1 0 -0.995961 1.207673 -1.858603 15 16 0 -1.652409 -0.000024 0.220204 16 8 0 -1.381697 -0.000452 1.643621 17 8 0 -3.038142 0.000180 -0.187159 18 1 0 -0.733396 2.328480 -0.537624 19 1 0 -0.733241 -2.328475 -0.537915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419105 0.000000 3 C 2.441563 1.400673 0.000000 4 C 2.799025 2.417683 1.397144 0.000000 5 C 2.417692 2.799006 2.429502 1.401781 0.000000 6 C 1.400679 2.441550 2.818187 2.429508 1.397146 7 C 1.482746 2.413751 3.710080 4.240587 3.794628 8 C 2.413771 1.482750 2.561333 3.794604 4.240574 9 H 3.429731 2.162332 1.088178 2.160750 3.416086 10 H 3.888008 3.405188 2.156992 1.089266 2.159797 11 H 3.405196 3.887990 3.412524 2.159795 1.089266 12 H 2.162335 3.429721 3.906252 3.416090 2.160751 13 H 2.179001 2.859290 4.227157 4.906069 4.547952 14 H 2.859278 2.178994 3.325981 4.547934 4.906050 15 S 2.615255 2.615195 3.766605 4.618262 4.618296 16 O 3.166903 3.166999 3.916741 4.516005 4.515937 17 O 3.850623 3.850496 5.063900 6.017892 6.017975 18 H 3.369624 2.178431 2.752362 4.101607 4.832318 19 H 2.178421 3.369588 4.549691 4.832326 4.101639 6 7 8 9 10 6 C 0.000000 7 C 2.561366 0.000000 8 C 3.710089 2.556330 0.000000 9 H 3.906252 4.560498 2.833936 0.000000 10 H 3.412531 5.323466 4.689999 2.487518 0.000000 11 H 2.156993 4.690031 5.323454 4.310434 2.481286 12 H 1.088178 2.833988 4.560519 4.994229 4.310437 13 H 3.326002 1.101478 2.718007 4.978182 5.987855 14 H 4.227146 2.717952 1.101492 3.566501 5.464549 15 S 3.766696 1.939596 1.939459 4.288615 5.579757 16 O 3.916591 2.876442 2.876627 4.415693 5.340646 17 O 5.064105 2.798166 2.797863 5.463392 6.979027 18 H 4.549714 3.619253 1.092778 2.597998 4.818177 19 H 2.752407 1.092774 3.619220 5.477911 5.896638 11 12 13 14 15 11 H 0.000000 12 H 2.487516 0.000000 13 H 5.464569 3.566530 0.000000 14 H 5.987837 4.978179 2.415237 0.000000 15 S 5.579807 4.288761 2.492296 2.492166 0.000000 16 O 5.340543 4.415458 3.724653 3.724772 1.448931 17 O 6.979155 5.463732 2.902421 2.902114 1.444368 18 H 5.896630 5.477949 3.783916 1.752179 2.615496 19 H 4.818223 2.598085 1.752191 3.783859 2.615588 16 17 18 19 16 O 0.000000 17 O 2.468920 0.000000 18 H 3.256078 3.294793 0.000000 19 H 3.255655 3.295183 4.656955 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2525819 0.7295823 0.6748378 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3881058223 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= -0.000214 0.000000 0.000508 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.614884030851E-01 A.U. after 15 cycles NFock= 14 Conv=0.96D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.46D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.37D-04 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.84D-05 Max=5.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.10D-05 Max=1.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.31D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=9.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.35D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.99D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.49D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002936113 -0.000522738 0.009301920 2 6 -0.002933456 0.000524643 0.009301861 3 6 -0.001438589 0.000729179 -0.003054286 4 6 0.000931135 -0.001169643 -0.002913256 5 6 0.000929592 0.001169015 -0.002913832 6 6 -0.001442311 -0.000727682 -0.003055205 7 6 -0.017350971 0.012470003 0.023188699 8 6 -0.017337065 -0.012459817 0.023184214 9 1 0.000040402 0.000057514 -0.000236350 10 1 -0.000057269 0.000074176 -0.000181212 11 1 -0.000057449 -0.000074410 -0.000181370 12 1 0.000040007 -0.000057366 -0.000236443 13 1 0.000309731 -0.001350955 0.001026778 14 1 0.000309716 0.001352039 0.001027132 15 16 0.031681578 -0.000026631 -0.040953758 16 8 0.003375171 0.000016055 -0.017385613 17 8 0.009506088 -0.000003901 -0.001784892 18 1 -0.001784505 -0.001195361 0.002932871 19 1 -0.001785692 0.001195880 0.002932742 ------------------------------------------------------------------- Cartesian Forces: Max 0.040953758 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 = 0.000002160 at pt 29 Maximum DWI gradient std dev = 0.001616116 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.66394 # 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 0.720317 -0.709834 -0.608773 2 6 0 0.720254 0.709915 -0.608659 3 6 0 1.824290 1.409640 -0.110297 4 6 0 2.908555 0.700328 0.416715 5 6 0 2.908625 -0.700164 0.416606 6 6 0 1.824436 -1.409513 -0.110518 7 6 0 -0.641369 -1.271223 -0.807855 8 6 0 -0.641471 1.271250 -0.807629 9 1 0 1.820620 2.497637 -0.092469 10 1 0 3.751044 1.241221 0.845933 11 1 0 3.751171 -1.241035 0.845744 12 1 0 1.820885 -2.497513 -0.092854 13 1 0 -0.994238 -1.217738 -1.851322 14 1 0 -0.994354 1.217856 -1.851110 15 16 0 -1.645472 -0.000030 0.211056 16 8 0 -1.379936 -0.000444 1.635626 17 8 0 -3.033839 0.000178 -0.188250 18 1 0 -0.745887 2.320315 -0.516007 19 1 0 -0.745740 -2.320307 -0.516299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419749 0.000000 3 C 2.441189 1.398884 0.000000 4 C 2.797958 2.416639 1.398747 0.000000 5 C 2.416649 2.797939 2.429956 1.400492 0.000000 6 C 1.398889 2.441176 2.819154 2.429963 1.398750 7 C 1.486263 2.412178 3.708516 4.241290 3.798404 8 C 2.412199 1.486264 2.566204 3.798375 4.241275 9 H 3.430030 2.161760 1.088149 2.161756 3.415969 10 H 3.886914 3.403500 2.157574 1.089304 2.159391 11 H 3.403509 3.886895 3.413644 2.159389 1.089304 12 H 2.161763 3.430020 3.907194 3.415974 2.161757 13 H 2.177519 2.863484 4.228284 4.904565 4.543536 14 H 2.863474 2.177514 3.318428 4.543518 4.904547 15 S 2.602479 2.602424 3.758947 4.612153 4.612184 16 O 3.154619 3.154714 3.911988 4.513090 4.513023 17 O 3.843780 3.843655 5.059059 6.014003 6.014085 18 H 3.367515 2.179803 2.756762 4.104786 4.832031 19 H 2.179793 3.367479 4.547790 4.832041 4.104822 6 7 8 9 10 6 C 0.000000 7 C 2.566242 0.000000 8 C 3.708525 2.542473 0.000000 9 H 3.907194 4.558231 2.842072 0.000000 10 H 3.413651 5.323597 4.693545 2.487111 0.000000 11 H 2.157575 4.693582 5.323582 4.311025 2.482256 12 H 1.088149 2.842131 4.558253 4.995150 4.311029 13 H 3.318448 1.102814 2.721911 4.982067 5.986599 14 H 4.228275 2.721855 1.102827 3.557349 5.458332 15 S 3.759031 1.913723 1.913606 4.283019 5.573702 16 O 3.911840 2.851484 2.851672 4.412514 5.337818 17 O 5.059260 2.779260 2.778971 5.460059 6.974551 18 H 4.547813 3.604891 1.093839 2.607256 4.820966 19 H 2.756812 1.093835 3.604861 5.475255 5.895865 11 12 13 14 15 11 H 0.000000 12 H 2.487109 0.000000 13 H 5.458353 3.557380 0.000000 14 H 5.986583 4.982068 2.435594 0.000000 15 S 5.573749 4.283154 2.482000 2.481880 0.000000 16 O 5.337718 4.412284 3.713404 3.713523 1.449106 17 O 6.974677 5.460394 2.899845 2.899542 1.444649 18 H 5.895855 5.475294 3.789797 1.749186 2.592657 19 H 4.821017 2.607350 1.749199 3.789739 2.592729 16 17 18 19 16 O 0.000000 17 O 2.462096 0.000000 18 H 3.227609 3.274933 0.000000 19 H 3.227188 3.275311 4.640621 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2709011 0.7320711 0.6760913 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7752309692 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= -0.000226 0.000000 0.000551 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.656436623930E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.38D-03 Max=3.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.15D-04 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.59D-05 Max=4.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.00D-05 Max=1.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.11D-06 Max=3.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.03D-07 Max=8.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.25D-07 Max=1.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.79D-08 Max=2.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.07D-09 Max=7.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003326846 -0.000511682 0.009191309 2 6 -0.003323862 0.000513798 0.009191017 3 6 -0.001295840 0.000791763 -0.002607204 4 6 0.000739699 -0.000862150 -0.003165774 5 6 0.000737978 0.000861398 -0.003166506 6 6 -0.001299886 -0.000790260 -0.002608135 7 6 -0.014361111 0.009369077 0.020692263 8 6 -0.014348170 -0.009359569 0.020688117 9 1 0.000046718 0.000064470 -0.000260029 10 1 -0.000024137 0.000055686 -0.000243757 11 1 -0.000024344 -0.000055941 -0.000243932 12 1 0.000046288 -0.000064315 -0.000260136 13 1 0.000156807 -0.001355546 0.001068065 14 1 0.000156987 0.001356685 0.001068320 15 16 0.026590218 -0.000024206 -0.035927925 16 8 0.004017731 0.000014904 -0.016217567 17 8 0.008582151 -0.000004490 -0.002792672 18 1 -0.001534691 -0.000982284 0.002797436 19 1 -0.001535693 0.000982660 0.002797110 ------------------------------------------------------------------- Cartesian Forces: Max 0.035927925 RMS 0.008442936 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 = 0.001738783 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 3.90814 # 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 0.717815 -0.710187 -0.602154 2 6 0 0.717755 0.710269 -0.602039 3 6 0 1.823388 1.410226 -0.112026 4 6 0 2.909037 0.699790 0.414326 5 6 0 2.909107 -0.699627 0.414217 6 6 0 1.823531 -1.410098 -0.112248 7 6 0 -0.650733 -1.265565 -0.793719 8 6 0 -0.650827 1.265598 -0.793496 9 1 0 1.821045 2.498211 -0.094812 10 1 0 3.750995 1.241617 0.843518 11 1 0 3.751120 -1.241433 0.843327 12 1 0 1.821306 -2.498086 -0.095197 13 1 0 -0.993456 -1.229568 -1.842580 14 1 0 -0.993570 1.229696 -1.842366 15 16 0 -1.638936 -0.000036 0.201969 16 8 0 -1.377581 -0.000437 1.627171 17 8 0 -3.029458 0.000175 -0.190061 18 1 0 -0.757930 2.312865 -0.492467 19 1 0 -0.757792 -2.312854 -0.492762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420456 0.000000 3 C 2.441038 1.397311 0.000000 4 C 2.796912 2.415539 1.400143 0.000000 5 C 2.415549 2.796892 2.430473 1.399418 0.000000 6 C 1.397316 2.441023 2.820324 2.430480 1.400146 7 C 1.489318 2.411104 3.707538 4.241929 3.801560 8 C 2.411124 1.489316 2.570420 3.801527 4.241911 9 H 3.430499 2.161310 1.088123 2.162698 3.416015 10 H 3.885831 3.401839 2.158046 1.089346 2.159052 11 H 3.401849 3.885811 3.414695 2.159049 1.089346 12 H 2.161314 3.430489 3.908348 3.416019 2.162699 13 H 2.176434 2.868824 4.230596 4.903622 4.539159 14 H 2.868817 2.176430 3.310879 4.539141 4.903605 15 S 2.589441 2.589393 3.751682 4.606399 4.606427 16 O 3.140751 3.140846 3.906530 4.509590 4.509525 17 O 3.836208 3.836087 5.054151 6.010030 6.010110 18 H 3.365813 2.181276 2.760923 4.107424 4.831599 19 H 2.181267 3.365777 4.546292 4.831611 4.107463 6 7 8 9 10 6 C 0.000000 7 C 2.570463 0.000000 8 C 3.707546 2.531162 0.000000 9 H 3.908348 4.556771 2.849148 0.000000 10 H 3.414703 5.323694 4.696427 2.486805 0.000000 11 H 2.158048 4.696469 5.323676 4.311639 2.483050 12 H 1.088123 2.849214 4.556794 4.996296 4.311642 13 H 3.310900 1.104022 2.728337 4.987228 5.985958 14 H 4.230589 2.728282 1.104034 3.547553 5.452065 15 S 3.751758 1.889313 1.889216 4.277941 5.568182 16 O 3.906384 2.826582 2.826772 4.409044 5.334707 17 O 5.054347 2.761309 2.761034 5.456796 6.970222 18 H 4.546313 3.592687 1.094924 2.616027 4.823156 19 H 2.760976 1.094921 3.592659 5.473126 5.894834 11 12 13 14 15 11 H 0.000000 12 H 2.486802 0.000000 13 H 5.452086 3.547587 0.000000 14 H 5.985943 4.987232 2.459264 0.000000 15 S 5.568223 4.278064 2.471553 2.471446 0.000000 16 O 5.334609 4.408818 3.701012 3.701132 1.448967 17 O 6.970345 5.457125 2.896272 2.895975 1.444727 18 H 5.894821 5.473164 3.798303 1.746714 2.570588 19 H 4.823211 2.616125 1.746727 3.798247 2.570641 16 17 18 19 16 O 0.000000 17 O 2.455815 0.000000 18 H 3.198155 3.255736 0.000000 19 H 3.197738 3.256102 4.625719 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2889640 0.7346590 0.6772727 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1618322439 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= -0.000226 0.000000 0.000593 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.692521926938E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.32D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.96D-04 Max=7.72D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.43D-05 Max=3.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.22D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.95D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.63D-07 Max=7.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.16D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.61D-08 Max=2.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.67D-09 Max=7.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003528452 -0.000475844 0.008940906 2 6 -0.003525268 0.000478143 0.008940451 3 6 -0.001174288 0.000805607 -0.002137779 4 6 0.000588319 -0.000609176 -0.003376409 5 6 0.000586419 0.000608283 -0.003377266 6 6 -0.001178622 -0.000804128 -0.002138681 7 6 -0.011307540 0.006125148 0.017928679 8 6 -0.011296130 -0.006116794 0.017925413 9 1 0.000050019 0.000066695 -0.000277448 10 1 0.000013051 0.000037205 -0.000310419 11 1 0.000012817 -0.000037481 -0.000310611 12 1 0.000049549 -0.000066536 -0.000277561 13 1 0.000062023 -0.001373450 0.001054104 14 1 0.000062330 0.001374598 0.001054328 15 16 0.021105449 -0.000021091 -0.030430285 16 8 0.004557354 0.000013643 -0.014640928 17 8 0.007418702 -0.000005039 -0.003803056 18 1 -0.001247462 -0.000756687 0.002618535 19 1 -0.001248274 0.000756903 0.002618026 ------------------------------------------------------------------- Cartesian Forces: Max 0.030430285 RMS 0.007128166 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 = 0.001979649 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 = 0.24413 NET REACTION COORDINATE UP TO THIS POINT = 4.15228 # 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 0.714765 -0.710565 -0.594617 2 6 0 0.714707 0.710650 -0.594503 3 6 0 1.822424 1.410910 -0.113656 4 6 0 2.909504 0.699349 0.411344 5 6 0 2.909571 -0.699187 0.411234 6 6 0 1.822563 -1.410781 -0.113879 7 6 0 -0.659190 -1.261649 -0.779461 8 6 0 -0.659275 1.261688 -0.779240 9 1 0 1.821568 2.498892 -0.097707 10 1 0 3.751341 1.241901 0.839967 11 1 0 3.751464 -1.241720 0.839774 12 1 0 1.821824 -2.498765 -0.098093 13 1 0 -0.993204 -1.243758 -1.832660 14 1 0 -0.993314 1.243897 -1.832444 15 16 0 -1.633016 -0.000042 0.193049 16 8 0 -1.374499 -0.000428 1.618320 17 8 0 -3.025101 0.000172 -0.192843 18 1 0 -0.769079 2.306446 -0.466692 19 1 0 -0.768947 -2.306433 -0.466994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421215 0.000000 3 C 2.441084 1.395928 0.000000 4 C 2.795835 2.414329 1.401316 0.000000 5 C 2.414340 2.795813 2.431030 1.398535 0.000000 6 C 1.395933 2.441068 2.821691 2.431038 1.401319 7 C 1.491849 2.410760 3.707327 4.242535 3.803968 8 C 2.410779 1.491844 2.573732 3.803931 4.242513 9 H 3.431115 2.160962 1.088099 2.163583 3.416208 10 H 3.884707 3.400158 2.158398 1.089390 2.158752 11 H 3.400168 3.884686 3.415651 2.158749 1.089391 12 H 2.160967 3.431104 3.909706 3.416212 2.163583 13 H 2.175823 2.875709 4.234383 4.903299 4.534675 14 H 2.875704 2.175819 3.303106 4.534656 4.903282 15 S 2.576303 2.576262 3.744986 4.601227 4.601251 16 O 3.125125 3.125219 3.900247 4.505458 4.505394 17 O 3.827945 3.827828 5.049252 6.006115 6.006192 18 H 3.364597 2.182778 2.764508 4.109219 4.830843 19 H 2.182770 3.364562 4.545183 4.830859 4.109261 6 7 8 9 10 6 C 0.000000 7 C 2.573779 0.000000 8 C 3.707333 2.523337 0.000000 9 H 3.909706 4.556382 2.854775 0.000000 10 H 3.415659 5.323823 4.698484 2.486621 0.000000 11 H 2.158400 4.698530 5.323802 4.312255 2.483621 12 H 1.088099 2.854847 4.556405 4.997657 4.312259 13 H 3.303128 1.105041 2.738332 4.994040 5.985996 14 H 4.234377 2.738279 1.105051 3.536649 5.445506 15 S 3.745053 1.867020 1.866945 4.273566 5.563473 16 O 3.900104 2.802088 2.802280 4.405246 5.331365 17 O 5.049442 2.744785 2.744525 5.453701 6.966258 18 H 4.545202 3.583462 1.096020 2.623860 4.824398 19 H 2.764563 1.096018 3.583436 5.471589 5.893372 11 12 13 14 15 11 H 0.000000 12 H 2.486617 0.000000 13 H 5.445529 3.536687 0.000000 14 H 5.985980 4.994047 2.487655 0.000000 15 S 5.563510 4.273676 2.461643 2.461550 0.000000 16 O 5.331269 4.405025 3.687888 3.688010 1.448526 17 O 6.966377 5.454021 2.892225 2.891937 1.444580 18 H 5.893355 5.471627 3.810518 1.744869 2.549810 19 H 4.824456 2.623962 1.744882 3.810464 2.549845 16 17 18 19 16 O 0.000000 17 O 2.450469 0.000000 18 H 3.167882 3.237827 0.000000 19 H 3.167473 3.238180 4.612879 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3063770 0.7373251 0.6783343 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5385190618 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= -0.000207 0.000000 0.000632 Rot= 1.000000 0.000000 -0.000073 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.723062331982E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.26D-03 Max=3.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.79D-04 Max=7.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.29D-05 Max=3.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.57D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.81D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.32D-07 Max=5.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.09D-07 Max=1.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.47D-08 Max=2.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.29D-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 -0.003535005 -0.000425229 0.008525994 2 6 -0.003531804 0.000427643 0.008525496 3 6 -0.001060484 0.000770462 -0.001655193 4 6 0.000499118 -0.000411344 -0.003531746 5 6 0.000497070 0.000410290 -0.003532687 6 6 -0.001065026 -0.000769047 -0.001656013 7 6 -0.008348545 0.002983940 0.015048572 8 6 -0.008339193 -0.002977168 0.015046695 9 1 0.000050466 0.000063984 -0.000284115 10 1 0.000054095 0.000019973 -0.000378111 11 1 0.000053835 -0.000020269 -0.000378313 12 1 0.000049956 -0.000063828 -0.000284226 13 1 0.000024604 -0.001391982 0.000995016 14 1 0.000024961 0.001393080 0.000995275 15 16 0.015516698 -0.000017339 -0.024762789 16 8 0.004925461 0.000012319 -0.012706122 17 8 0.006058998 -0.000005532 -0.004758520 18 1 -0.000937293 -0.000535379 0.002395725 19 1 -0.000937914 0.000535426 0.002395061 ------------------------------------------------------------------- Cartesian Forces: Max 0.024762789 RMS 0.005825614 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001355 at pt 33 Maximum DWI gradient std dev = 0.002351322 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24402 NET REACTION COORDINATE UP TO THIS POINT = 4.39630 # 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 0.711177 -0.710962 -0.586058 2 6 0 0.711122 0.711049 -0.585945 3 6 0 1.821387 1.411676 -0.115119 4 6 0 2.910018 0.698993 0.407622 5 6 0 2.910083 -0.698832 0.407511 6 6 0 1.821521 -1.411545 -0.115342 7 6 0 -0.666441 -1.259992 -0.765239 8 6 0 -0.666517 1.260037 -0.765019 9 1 0 1.822190 2.499660 -0.101181 10 1 0 3.752288 1.242047 0.834869 11 1 0 3.752407 -1.241870 0.834674 12 1 0 1.822440 -2.499532 -0.101569 13 1 0 -0.993061 -1.260998 -1.821700 14 1 0 -0.993167 1.261150 -1.821480 15 16 0 -1.628018 -0.000048 0.184479 16 8 0 -1.370593 -0.000419 1.609261 17 8 0 -3.020959 0.000167 -0.196895 18 1 0 -0.778673 2.301433 -0.438592 19 1 0 -0.778548 -2.301420 -0.438903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422011 0.000000 3 C 2.441299 1.394719 0.000000 4 C 2.794687 2.412978 1.402246 0.000000 5 C 2.412989 2.794664 2.431593 1.397825 0.000000 6 C 1.394724 2.441282 2.823221 2.431602 1.402249 7 C 1.493777 2.411395 3.708065 4.243145 3.805492 8 C 2.411411 1.493769 2.575855 3.805451 4.243120 9 H 3.431844 2.160694 1.088074 2.164406 3.416524 10 H 3.883509 3.398435 2.158618 1.089434 2.158462 11 H 3.398445 3.883486 3.416468 2.158459 1.089435 12 H 2.160698 3.431833 3.911231 3.416528 2.164406 13 H 2.175724 2.884493 4.239896 4.903618 4.529895 14 H 2.884490 2.175721 3.294850 4.529875 4.903600 15 S 2.563388 2.563355 3.739132 4.596979 4.596999 16 O 3.107742 3.107837 3.893100 4.500749 4.500686 17 O 3.819161 3.819050 5.044537 6.002523 6.002597 18 H 3.363915 2.184153 2.767058 4.109785 4.829534 19 H 2.184145 3.363883 4.544400 4.829555 4.109830 6 7 8 9 10 6 C 0.000000 7 C 2.575905 0.000000 8 C 3.708068 2.520029 0.000000 9 H 3.911231 4.557328 2.858498 0.000000 10 H 3.416477 5.324069 4.699554 2.486576 0.000000 11 H 2.158620 4.699603 5.324045 4.312843 2.483918 12 H 1.088074 2.858574 4.557349 4.999192 4.312847 13 H 3.294874 1.105799 2.752966 5.002837 5.986730 14 H 4.239891 2.752917 1.105808 3.524141 5.438373 15 S 3.739189 1.847715 1.847659 4.270138 5.559991 16 O 3.892958 2.778597 2.778791 4.401122 5.327975 17 O 5.044720 2.730343 2.730098 5.450937 6.963023 18 H 4.544415 3.578134 1.097105 2.630138 4.824273 19 H 2.767115 1.097104 3.578111 5.470673 5.891276 11 12 13 14 15 11 H 0.000000 12 H 2.486572 0.000000 13 H 5.438397 3.524182 0.000000 14 H 5.986714 5.002846 2.522148 0.000000 15 S 5.560022 4.270234 2.453144 2.453065 0.000000 16 O 5.327882 4.400905 3.674654 3.674778 1.447850 17 O 6.963138 5.451247 2.888407 2.888130 1.444206 18 H 5.891256 5.470707 3.827514 1.743725 2.531091 19 H 4.824334 2.630243 1.743738 3.827465 2.531110 16 17 18 19 16 O 0.000000 17 O 2.446611 0.000000 18 H 3.137291 3.222125 0.000000 19 H 3.136893 3.222465 4.602853 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3225588 0.7400078 0.6792034 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8904003575 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.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) = -0.748403963312E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-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=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.36D-08 Max=3.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.96D-09 Max=6.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003349516 -0.000365233 0.007933075 2 6 -0.003346513 0.000367658 0.007932692 3 6 -0.000937573 0.000689445 -0.001177130 4 6 0.000495256 -0.000266075 -0.003618490 5 6 0.000493110 0.000264851 -0.003619437 6 6 -0.000942168 -0.000688164 -0.001177832 7 6 -0.005698497 0.000277555 0.012270764 8 6 -0.005691545 -0.000272596 0.012270605 9 1 0.000048031 0.000056492 -0.000274758 10 1 0.000097549 0.000005446 -0.000441480 11 1 0.000097272 -0.000005756 -0.000441681 12 1 0.000047490 -0.000056346 -0.000274861 13 1 0.000034884 -0.001390935 0.000906165 14 1 0.000035213 0.001391921 0.000906511 15 16 0.010245869 -0.000013201 -0.019342726 16 8 0.005033815 0.000010999 -0.010543130 17 8 0.004598117 -0.000005950 -0.005576331 18 1 -0.000630178 -0.000341305 0.002134408 19 1 -0.000630617 0.000341195 0.002133636 ------------------------------------------------------------------- Cartesian Forces: Max 0.019342726 RMS 0.004647383 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 = 0.002843968 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 = 4.64016 # 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 0.707165 -0.711360 -0.576539 2 6 0 0.707114 0.711451 -0.576426 3 6 0 1.820301 1.412480 -0.116306 4 6 0 2.910702 0.698713 0.403050 5 6 0 2.910765 -0.698554 0.402938 6 6 0 1.820430 -1.412349 -0.116530 7 6 0 -0.672196 -1.260921 -0.751307 8 6 0 -0.672265 1.260972 -0.751086 9 1 0 1.822890 2.500467 -0.105098 10 1 0 3.754098 1.242044 0.827825 11 1 0 3.754212 -1.241871 0.827627 12 1 0 1.823131 -2.500337 -0.105488 13 1 0 -0.992526 -1.281583 -1.809952 14 1 0 -0.992628 1.281750 -1.809728 15 16 0 -1.624282 -0.000053 0.176508 16 8 0 -1.365919 -0.000409 1.600346 17 8 0 -3.017309 0.000162 -0.202475 18 1 0 -0.785974 2.298114 -0.408570 19 1 0 -0.785854 -2.298103 -0.408893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422811 0.000000 3 C 2.441636 1.393678 0.000000 4 C 2.793470 2.411500 1.402914 0.000000 5 C 2.411512 2.793446 2.432116 1.397267 0.000000 6 C 1.393683 2.441618 2.824829 2.432126 1.402918 7 C 1.495058 2.413158 3.709831 4.243803 3.806067 8 C 2.413170 1.495047 2.576584 3.806024 4.243773 9 H 3.432628 2.160482 1.088048 2.165149 3.416915 10 H 3.882245 3.396698 2.158703 1.089476 2.158161 11 H 3.396707 3.882221 3.417105 2.158157 1.089476 12 H 2.160487 3.432616 3.912833 3.416920 2.165148 13 H 2.176100 2.895264 4.247166 4.904503 4.524653 14 H 2.895261 2.176097 3.285931 4.524633 4.904484 15 S 2.551212 2.551187 3.734454 4.594091 4.594107 16 O 3.089006 3.089102 3.885248 4.495751 4.495689 17 O 3.810236 3.810131 5.040292 5.999662 5.999732 18 H 3.363721 2.185175 2.768111 4.108799 4.827468 19 H 2.185169 3.363694 4.543796 4.827493 4.108846 6 7 8 9 10 6 C 0.000000 7 C 2.576637 0.000000 8 C 3.709829 2.521892 0.000000 9 H 3.912833 4.559723 2.859973 0.000000 10 H 3.417115 5.324524 4.699575 2.486672 0.000000 11 H 2.158705 4.699626 5.324496 4.313361 2.483915 12 H 1.088048 2.860051 4.559741 5.000804 4.313365 13 H 3.285955 1.106241 2.772788 5.013681 5.988072 14 H 4.247161 2.772743 1.106249 3.509726 5.430439 15 S 3.734500 1.832238 1.832199 4.267891 5.558235 16 O 3.885107 2.756884 2.757076 4.396752 5.324946 17 O 5.040465 2.718658 2.718427 5.448718 6.961015 18 H 4.543805 3.577310 1.098140 2.634239 4.822469 19 H 2.768168 1.098140 3.577291 5.470293 5.888401 11 12 13 14 15 11 H 0.000000 12 H 2.486667 0.000000 13 H 5.430463 3.509770 0.000000 14 H 5.988055 5.013692 2.563333 0.000000 15 S 5.558261 4.267973 2.446929 2.446863 0.000000 16 O 5.324854 4.396538 3.662098 3.662223 1.447088 17 O 6.961124 5.449014 2.885585 2.885318 1.443659 18 H 5.888376 5.470322 3.849776 1.743257 2.515283 19 H 4.822532 2.634342 1.743270 3.849732 2.515290 16 17 18 19 16 O 0.000000 17 O 2.444842 0.000000 18 H 3.107296 3.209660 0.000000 19 H 3.106914 3.209987 4.596217 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3368661 0.7425869 0.6797914 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1988387239 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= -0.000083 0.000000 0.000669 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769309331515E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.18D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.77D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.10D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.75D-06 Max=9.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.01D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.28D-08 Max=2.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.67D-09 Max=6.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002998420 -0.000299524 0.007181463 2 6 -0.002995824 0.000301834 0.007181362 3 6 -0.000789702 0.000572797 -0.000732295 4 6 0.000590707 -0.000166902 -0.003630031 5 6 0.000588551 0.000165518 -0.003630887 6 6 -0.000794139 -0.000571741 -0.000732865 7 6 -0.003577879 -0.001660546 0.009842419 8 6 -0.003573320 0.001663831 0.009843944 9 1 0.000042780 0.000045355 -0.000245481 10 1 0.000139963 -0.000005041 -0.000493147 11 1 0.000139679 0.000004724 -0.000493327 12 1 0.000042227 -0.000045229 -0.000245568 13 1 0.000072382 -0.001347650 0.000806411 14 1 0.000072629 0.001348483 0.000806854 15 16 0.005776683 -0.000009173 -0.014623016 16 8 0.004797537 0.000009767 -0.008375453 17 8 0.003191750 -0.000006273 -0.006161160 18 1 -0.000362661 -0.000197174 0.001850799 19 1 -0.000362941 0.000196945 0.001849977 ------------------------------------------------------------------- Cartesian Forces: Max 0.014623016 RMS 0.003693430 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 = 0.003451134 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24377 NET REACTION COORDINATE UP TO THIS POINT = 4.88393 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.702968 -0.711736 -0.566336 2 6 0 0.702921 0.711829 -0.566222 3 6 0 1.819248 1.413258 -0.117105 4 6 0 2.911741 0.698496 0.397600 5 6 0 2.911800 -0.698339 0.397487 6 6 0 1.819371 -1.413125 -0.117330 7 6 0 -0.676371 -1.264248 -0.737884 8 6 0 -0.676434 1.264303 -0.737660 9 1 0 1.823619 2.501239 -0.109090 10 1 0 3.757012 1.241907 0.818619 11 1 0 3.757122 -1.241740 0.818418 12 1 0 1.823850 -2.501107 -0.109480 13 1 0 -0.991200 -1.305020 -1.797729 14 1 0 -0.991299 1.305200 -1.797497 15 16 0 -1.622021 -0.000058 0.169348 16 8 0 -1.360799 -0.000399 1.591986 17 8 0 -3.014408 0.000154 -0.209664 18 1 0 -0.790584 2.296426 -0.377543 19 1 0 -0.790468 -2.296417 -0.377882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423565 0.000000 3 C 2.442025 1.392801 0.000000 4 C 2.792240 2.409983 1.403333 0.000000 5 C 2.409994 2.792214 2.432553 1.396835 0.000000 6 C 1.392806 2.442006 2.826382 2.432564 1.403338 7 C 1.495752 2.415946 3.712482 4.244553 3.805823 8 C 2.415953 1.495740 2.575986 3.805778 4.244520 9 H 3.433386 2.160306 1.088020 2.165785 3.417318 10 H 3.880980 3.395032 2.158673 1.089512 2.157844 11 H 3.395041 3.880955 3.417539 2.157841 1.089513 12 H 2.160311 3.433373 3.914375 3.417323 2.165784 13 H 2.176815 2.907634 4.255837 4.905761 4.518899 14 H 2.907632 2.176811 3.276365 4.518878 4.905742 15 S 2.540333 2.540315 3.731200 4.592937 4.592949 16 O 3.069770 3.069865 3.877127 4.491058 4.490997 17 O 3.801695 3.801598 5.036831 5.997974 5.998039 18 H 3.363834 2.185659 2.767497 4.106268 4.824618 19 H 2.185654 3.363812 4.543161 4.824648 4.106317 6 7 8 9 10 6 C 0.000000 7 C 2.576039 0.000000 8 C 3.712475 2.528551 0.000000 9 H 3.914375 4.563357 2.859261 0.000000 10 H 3.417550 5.325261 4.698718 2.486880 0.000000 11 H 2.158675 4.698770 5.325228 4.313769 2.483647 12 H 1.088020 2.859338 4.563369 5.002346 4.313773 13 H 3.276391 1.106369 2.797185 5.026163 5.989794 14 H 4.255832 2.797145 1.106376 3.493564 5.421672 15 S 3.731236 1.820852 1.820826 4.266901 5.558600 16 O 3.876988 2.737526 2.737713 4.392307 5.322914 17 O 5.036993 2.710009 2.709792 5.447205 6.960708 18 H 4.543164 3.580683 1.099087 2.635920 4.819071 19 H 2.767553 1.099087 3.580666 5.470211 5.884805 11 12 13 14 15 11 H 0.000000 12 H 2.486874 0.000000 13 H 5.421697 3.493611 0.000000 14 H 5.989776 5.026175 2.610219 0.000000 15 S 5.558620 4.266969 2.443410 2.443355 0.000000 16 O 5.322823 4.392097 3.650864 3.650988 1.446422 17 O 6.960810 5.447484 2.884233 2.883978 1.443049 18 H 5.884775 5.470232 3.876543 1.743297 2.502841 19 H 4.819134 2.636019 1.743310 3.876504 2.502840 16 17 18 19 16 O 0.000000 17 O 2.445479 0.000000 18 H 3.078895 3.201006 0.000000 19 H 3.078531 3.201320 4.592843 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3489738 0.7449059 0.6800259 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4496810337 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.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) = -0.786722189818E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.15D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.44D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.74D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.04D-05 Max=4.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.55D-06 Max=9.18D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.88D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.22D-08 Max=2.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.44D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002539239 -0.000233707 0.006335776 2 6 -0.002537178 0.000235807 0.006336061 3 6 -0.000610311 0.000438824 -0.000352702 4 6 0.000775397 -0.000103715 -0.003574383 5 6 0.000773349 0.000102197 -0.003575057 6 6 -0.000614371 -0.000438064 -0.000353161 7 6 -0.002095374 -0.002682676 0.007922243 8 6 -0.002092795 0.002684767 0.007925035 9 1 0.000035516 0.000032929 -0.000197419 10 1 0.000176633 -0.000010984 -0.000526586 11 1 0.000176354 0.000010675 -0.000526728 12 1 0.000034978 -0.000032835 -0.000197489 13 1 0.000111898 -0.001250010 0.000711583 14 1 0.000112046 0.001250687 0.000712102 15 16 0.002434923 -0.000005818 -0.010886500 16 8 0.004184733 0.000008692 -0.006442583 17 8 0.002006553 -0.000006484 -0.006449110 18 1 -0.000166475 -0.000111954 0.001569865 19 1 -0.000166637 0.000111670 0.001569054 ------------------------------------------------------------------- Cartesian Forces: Max 0.010886500 RMS 0.002988694 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000109 at pt 32 Maximum DWI gradient std dev = 0.004198740 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 = 0.24383 NET REACTION COORDINATE UP TO THIS POINT = 5.12777 # 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 0.698864 -0.712065 -0.555794 2 6 0 0.698820 0.712162 -0.555679 3 6 0 1.818347 1.413942 -0.117451 4 6 0 2.913355 0.698327 0.391297 5 6 0 2.913411 -0.698173 0.391182 6 6 0 1.818462 -1.413808 -0.117676 7 6 0 -0.679184 -1.269256 -0.724982 8 6 0 -0.679244 1.269314 -0.724752 9 1 0 1.824322 2.501908 -0.112647 10 1 0 3.761195 1.241688 0.807262 11 1 0 3.761299 -1.241527 0.807059 12 1 0 1.824542 -2.501773 -0.113039 13 1 0 -0.988968 -1.330151 -1.785232 14 1 0 -0.989065 1.330345 -1.784990 15 16 0 -1.621202 -0.000061 0.163050 16 8 0 -1.355797 -0.000388 1.584447 17 8 0 -3.012356 0.000146 -0.218351 18 1 0 -0.792764 2.295886 -0.346466 19 1 0 -0.792650 -2.295881 -0.346823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424228 0.000000 3 C 2.442395 1.392077 0.000000 4 C 2.791085 2.408551 1.403557 0.000000 5 C 2.408563 2.791058 2.432879 1.396499 0.000000 6 C 1.392080 2.442374 2.827749 2.432890 1.403561 7 C 1.496030 2.419417 3.715684 4.245445 3.805089 8 C 2.419420 1.496017 2.574431 3.805044 4.245408 9 H 3.434044 2.160143 1.087993 2.166300 3.417671 10 H 3.879812 3.393545 2.158570 1.089541 2.157526 11 H 3.393553 3.879786 3.417792 2.157522 1.089542 12 H 2.160147 3.434030 3.915723 3.417676 2.166299 13 H 2.177689 2.920869 4.265274 4.907151 4.512731 14 H 2.920868 2.177685 3.266380 4.512710 4.907130 15 S 2.531085 2.531074 3.729420 4.593696 4.593704 16 O 3.051024 3.051118 3.869363 4.487479 4.487418 17 O 3.793978 3.793888 5.034351 5.997765 5.997825 18 H 3.364007 2.185583 2.765533 4.102659 4.821229 19 H 2.185579 3.363990 4.542324 4.821263 4.102708 6 7 8 9 10 6 C 0.000000 7 C 2.574481 0.000000 8 C 3.715672 2.538570 0.000000 9 H 3.915723 4.567732 2.856887 0.000000 10 H 3.417803 5.326310 4.697375 2.487140 0.000000 11 H 2.158571 4.697426 5.326274 4.314052 2.483215 12 H 1.087993 2.856959 4.567739 5.003681 4.314056 13 H 3.266406 1.106257 2.824494 5.039525 5.991614 14 H 4.265268 2.824459 1.106263 3.476267 5.412264 15 S 3.729447 1.812968 1.812950 4.267023 5.561218 16 O 3.869225 2.720532 2.720710 4.388025 5.322629 17 O 5.034502 2.704024 2.703820 5.446415 6.962349 18 H 4.542320 3.586978 1.099926 2.635575 4.814662 19 H 2.765587 1.099926 3.586963 5.470115 5.880800 11 12 13 14 15 11 H 0.000000 12 H 2.487132 0.000000 13 H 5.412288 3.476315 0.000000 14 H 5.991594 5.039537 2.660496 0.000000 15 S 5.561232 4.267076 2.442266 2.442219 0.000000 16 O 5.322540 4.387818 3.641094 3.641214 1.445963 17 O 6.962444 5.446675 2.884251 2.884006 1.442490 18 H 5.880765 5.470129 3.905981 1.743603 2.493448 19 H 4.814723 2.635667 1.743616 3.905946 2.493443 16 17 18 19 16 O 0.000000 17 O 2.448319 0.000000 18 H 3.052589 3.195845 0.000000 19 H 3.052249 3.196144 4.591767 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3591596 0.7468320 0.6798787 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6410151358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000113 0.000000 0.000627 Rot= 1.000000 0.000000 -0.000120 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.801438433405E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.13D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.37D-04 Max=6.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.73D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.01D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.45D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.74D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.19D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.37D-09 Max=5.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002042324 -0.000175340 0.005482785 2 6 -0.002040814 0.000177189 0.005483433 3 6 -0.000406578 0.000307390 -0.000058293 4 6 0.001012944 -0.000065318 -0.003472551 5 6 0.001011095 0.000063712 -0.003472987 6 6 -0.000410107 -0.000306954 -0.000058699 7 6 -0.001179544 -0.002927393 0.006494958 8 6 -0.001178336 0.002928866 0.006498430 9 1 0.000028103 0.000021699 -0.000138148 10 1 0.000204078 -0.000013104 -0.000540011 11 1 0.000203814 0.000012815 -0.000540099 12 1 0.000027606 -0.000021642 -0.000138209 13 1 0.000136788 -0.001105860 0.000628461 14 1 0.000136859 0.001106417 0.000629011 15 16 0.000215221 -0.000003392 -0.008109755 16 8 0.003246018 0.000007780 -0.004865387 17 8 0.001132402 -0.000006578 -0.006447256 18 1 -0.000048571 -0.000075217 0.001312537 19 1 -0.000048657 0.000074931 0.001311780 ------------------------------------------------------------------- Cartesian Forces: Max 0.008109755 RMS 0.002477583 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 = 0.005020128 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 = 0.24397 NET REACTION COORDINATE UP TO THIS POINT = 5.37174 # 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 0.695080 -0.712342 -0.545159 2 6 0 0.695039 0.712443 -0.545043 3 6 0 1.817724 1.414489 -0.117336 4 6 0 2.915762 0.698189 0.384146 5 6 0 2.915815 -0.698038 0.384031 6 6 0 1.817833 -1.414355 -0.117563 7 6 0 -0.681008 -1.275070 -0.712437 8 6 0 -0.681066 1.275130 -0.712200 9 1 0 1.824979 2.502434 -0.115311 10 1 0 3.766732 1.241445 0.793869 11 1 0 3.766829 -1.241292 0.793664 12 1 0 1.825188 -2.502298 -0.115704 13 1 0 -0.985965 -1.355691 -1.772510 14 1 0 -0.986061 1.355898 -1.772256 15 16 0 -1.621618 -0.000063 0.157537 16 8 0 -1.351602 -0.000376 1.577810 17 8 0 -3.011079 0.000135 -0.228346 18 1 0 -0.793225 2.295854 -0.315961 19 1 0 -0.793112 -2.295854 -0.316337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424785 0.000000 3 C 2.442698 1.391483 0.000000 4 C 2.790096 2.407324 1.403659 0.000000 5 C 2.407335 2.790068 2.433093 1.396227 0.000000 6 C 1.391486 2.442677 2.828844 2.433105 1.403663 7 C 1.496082 2.423165 3.719077 4.246528 3.804253 8 C 2.423164 1.496069 2.572399 3.804209 4.246489 9 H 3.434563 2.159978 1.087970 2.166694 3.417935 10 H 3.878830 3.392319 2.158441 1.089564 2.157225 11 H 3.392326 3.878803 3.417909 2.157222 1.089564 12 H 2.159981 3.434549 3.916795 3.417941 2.166693 13 H 2.178578 2.934217 4.274830 4.908469 4.506336 14 H 2.934215 2.178574 3.256287 4.506315 4.908448 15 S 2.523532 2.523525 3.729020 4.596382 4.596386 16 O 3.033611 3.033702 3.862641 4.485891 4.485831 17 O 3.787295 3.787213 5.032898 5.999156 5.999210 18 H 3.364049 2.185085 2.762845 4.098691 4.817712 19 H 2.185082 3.364038 4.541224 4.817750 4.098740 6 7 8 9 10 6 C 0.000000 7 C 2.572446 0.000000 8 C 3.719061 2.550199 0.000000 9 H 3.916795 4.572315 2.853562 0.000000 10 H 3.417921 5.327681 4.695986 2.487389 0.000000 11 H 2.158442 4.696034 5.327643 4.314220 2.482737 12 H 1.087970 2.853629 4.572317 5.004732 4.314224 13 H 3.256313 1.106008 2.852795 5.053003 5.993291 14 H 4.274825 2.852764 1.106014 3.458607 5.402512 15 S 3.729038 1.807552 1.807538 4.268017 5.566019 16 O 3.862504 2.705508 2.705675 4.384220 5.324849 17 O 5.033035 2.699949 2.699756 5.446258 6.965952 18 H 4.541215 3.594619 1.100665 2.633995 4.810062 19 H 2.762895 1.100665 3.594606 5.469770 5.876837 11 12 13 14 15 11 H 0.000000 12 H 2.487380 0.000000 13 H 5.402536 3.458655 0.000000 14 H 5.993272 5.053015 2.711589 0.000000 15 S 5.566028 4.268057 2.442717 2.442675 0.000000 16 O 5.324762 4.384016 3.632522 3.632636 1.445713 17 O 6.966038 5.446498 2.885099 2.884865 1.442050 18 H 5.876798 5.469777 3.936047 1.743990 2.486297 19 H 4.810121 2.634078 1.744001 3.936016 2.486290 16 17 18 19 16 O 0.000000 17 O 2.452767 0.000000 18 H 3.028338 3.193255 0.000000 19 H 3.028023 3.193538 4.591709 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3680773 0.7482815 0.6793536 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7800368259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000194 0.000000 0.000597 Rot= 1.000000 0.000000 -0.000127 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.813989354600E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=3.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.31D-04 Max=6.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.99D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=9.63D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.16D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.32D-09 Max=5.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001563954 -0.000129470 0.004693686 2 6 -0.001562932 0.000131070 0.004694585 3 6 -0.000194282 0.000192520 0.000148358 4 6 0.001256814 -0.000042349 -0.003346779 5 6 0.001255212 0.000040716 -0.003346976 6 6 -0.000197235 -0.000192376 0.000147939 7 6 -0.000654968 -0.002690390 0.005432574 8 6 -0.000654568 0.002691669 0.005436198 9 1 0.000022777 0.000012919 -0.000078431 10 1 0.000221401 -0.000012856 -0.000536799 11 1 0.000221163 0.000012592 -0.000536835 12 1 0.000022338 -0.000012895 -0.000078492 13 1 0.000144603 -0.000936806 0.000555764 14 1 0.000144628 0.000937286 0.000556307 15 16 -0.001124665 -0.000001816 -0.006074719 16 8 0.002089034 0.000006988 -0.003618643 17 8 0.000557666 -0.000006546 -0.006221195 18 1 0.000008508 -0.000067097 0.001087071 19 1 0.000008459 0.000066840 0.001086386 ------------------------------------------------------------------- Cartesian Forces: Max 0.006221195 RMS 0.002091211 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 = 0.005773603 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24405 NET REACTION COORDINATE UP TO THIS POINT = 5.61579 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691773 -0.712569 -0.534554 2 6 0 0.691733 0.712673 -0.534435 3 6 0 1.817504 1.414883 -0.116803 4 6 0 2.919134 0.698070 0.376122 5 6 0 2.919183 -0.697923 0.376007 6 6 0 1.817606 -1.414748 -0.117030 7 6 0 -0.682158 -1.280971 -0.700093 8 6 0 -0.682216 1.281035 -0.699847 9 1 0 1.825635 2.502808 -0.116797 10 1 0 3.773657 1.241227 0.778558 11 1 0 3.773749 -1.241081 0.778352 12 1 0 1.825831 -2.502672 -0.117193 13 1 0 -0.982397 -1.380528 -1.759591 14 1 0 -0.982493 1.380748 -1.759324 15 16 0 -1.623035 -0.000064 0.152719 16 8 0 -1.348939 -0.000364 1.572111 17 8 0 -3.010415 0.000123 -0.239452 18 1 0 -0.792694 2.295817 -0.286431 19 1 0 -0.792583 -2.295822 -0.286827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425242 0.000000 3 C 2.442916 1.390998 0.000000 4 C 2.789332 2.406376 1.403704 0.000000 5 C 2.406386 2.789305 2.433209 1.395993 0.000000 6 C 1.391000 2.442895 2.829631 2.433221 1.403708 7 C 1.496051 2.426857 3.722387 4.247840 3.803629 8 C 2.426854 1.496038 2.570302 3.803588 4.247800 9 H 3.434940 2.159800 1.087956 2.166977 3.418097 10 H 3.878091 3.391397 2.158324 1.089579 2.156960 11 H 3.391404 3.878064 3.417943 2.156956 1.089579 12 H 2.159803 3.434926 3.917564 3.418102 2.166976 13 H 2.179387 2.947068 4.283984 4.909561 4.499895 14 H 2.947067 2.179383 3.246387 4.499876 4.909541 15 S 2.517606 2.517604 3.729883 4.600935 4.600936 16 O 3.018240 3.018327 3.857682 4.487165 4.487106 17 O 3.781694 3.781619 5.032434 6.002134 6.002182 18 H 3.363866 2.184348 2.760064 4.095051 4.814493 19 H 2.184346 3.363859 4.539910 4.814533 4.095099 6 7 8 9 10 6 C 0.000000 7 C 2.570346 0.000000 8 C 3.722368 2.562006 0.000000 9 H 3.917564 4.576706 2.849910 0.000000 10 H 3.417955 5.329369 4.694898 2.487577 0.000000 11 H 2.158324 4.694943 5.329330 4.314295 2.482307 12 H 1.087956 2.849971 4.576704 5.005480 4.314299 13 H 3.246413 1.105709 2.880465 5.065976 5.994652 14 H 4.283980 2.880438 1.105714 3.441293 5.392706 15 S 3.729894 1.803680 1.803669 4.269699 5.572860 16 O 3.857549 2.692111 2.692265 4.381346 5.330315 17 O 5.032558 2.697068 2.696889 5.446637 6.971393 18 H 4.539896 3.602326 1.101318 2.631970 4.806031 19 H 2.760110 1.101319 3.602314 5.469078 5.873355 11 12 13 14 15 11 H 0.000000 12 H 2.487568 0.000000 13 H 5.392729 3.441341 0.000000 14 H 5.994633 5.065988 2.761275 0.000000 15 S 5.572864 4.269728 2.443978 2.443941 0.000000 16 O 5.330230 4.381148 3.624837 3.624943 1.445614 17 O 6.971470 5.446853 2.886153 2.885932 1.441743 18 H 5.873313 5.469079 3.965060 1.744360 2.480603 19 H 4.806086 2.632044 1.744370 3.965032 2.480596 16 17 18 19 16 O 0.000000 17 O 2.458102 0.000000 18 H 3.006000 3.192288 0.000000 19 H 3.005712 3.192552 4.591639 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3763306 0.7492000 0.6784621 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8747134254 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000256 0.000000 0.000565 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) = -0.824745566231E-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=8.78D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.49D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.13D-08 Max=2.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.28D-09 Max=5.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001137709 -0.000096135 0.004009192 2 6 -0.001137054 0.000097518 0.004010212 3 6 0.000010213 0.000101138 0.000275450 4 6 0.001467570 -0.000028230 -0.003212192 5 6 0.001466232 0.000026636 -0.003212214 6 6 0.000007810 -0.000101214 0.000274981 7 6 -0.000353618 -0.002244801 0.004606511 8 6 -0.000353629 0.002246088 0.004609944 9 1 0.000021096 0.000006578 -0.000027716 10 1 0.000229535 -0.000011675 -0.000522663 11 1 0.000229327 0.000011436 -0.000522655 12 1 0.000020720 -0.000006580 -0.000027789 13 1 0.000140935 -0.000765577 0.000489403 14 1 0.000140943 0.000766010 0.000489912 15 16 -0.001867004 -0.000000858 -0.004551431 16 8 0.000838379 0.000006266 -0.002618846 17 8 0.000217142 -0.000006379 -0.005856317 18 1 0.000029574 -0.000069594 0.000893412 19 1 0.000029537 0.000069374 0.000892806 ------------------------------------------------------------------- Cartesian Forces: Max 0.005856317 RMS 0.001790522 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 = 0.006348450 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 = 5.85983 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689052 -0.712752 -0.524047 2 6 0 0.689014 0.712860 -0.523926 3 6 0 1.817791 1.415125 -0.115931 4 6 0 2.923559 0.697962 0.367221 5 6 0 2.923604 -0.697820 0.367106 6 6 0 1.817887 -1.414990 -0.116160 7 6 0 -0.682818 -1.286480 -0.687918 8 6 0 -0.682876 1.286547 -0.687663 9 1 0 1.826390 2.503041 -0.117053 10 1 0 3.781935 1.241060 0.761477 11 1 0 3.782020 -1.240921 0.761272 12 1 0 1.826575 -2.502905 -0.117452 13 1 0 -0.978432 -1.403758 -1.746599 14 1 0 -0.978529 1.403993 -1.746319 15 16 0 -1.625243 -0.000065 0.148563 16 8 0 -1.348506 -0.000351 1.567434 17 8 0 -3.010187 0.000110 -0.251457 18 1 0 -0.791688 2.295494 -0.258295 19 1 0 -0.791577 -2.295502 -0.258712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425613 0.000000 3 C 2.443046 1.390602 0.000000 4 C 2.788816 2.405734 1.403738 0.000000 5 C 2.405743 2.788790 2.433245 1.395782 0.000000 6 C 1.390604 2.443026 2.830115 2.433256 1.403741 7 C 1.496009 2.430263 3.725437 4.249386 3.803403 8 C 2.430258 1.495998 2.568413 3.803365 4.249347 9 H 3.435187 2.159610 1.087951 2.167166 3.418157 10 H 3.877613 3.390784 2.158241 1.089589 2.156737 11 H 3.390790 3.877587 3.417932 2.156734 1.089589 12 H 2.159613 3.435173 3.918040 3.418162 2.167165 13 H 2.180051 2.958949 4.292323 4.910294 4.493549 14 H 2.958950 2.180047 3.236926 4.493530 4.910277 15 S 2.513222 2.513222 3.731916 4.607239 4.607237 16 O 3.005570 3.005652 3.855221 4.492070 4.492013 17 O 3.777148 3.777081 5.032893 6.006588 6.006630 18 H 3.363444 2.183521 2.757661 4.092240 4.811906 19 H 2.183520 3.363440 4.538495 4.811948 4.092286 6 7 8 9 10 6 C 0.000000 7 C 2.568452 0.000000 8 C 3.725417 2.573027 0.000000 9 H 3.918040 4.580664 2.846379 0.000000 10 H 3.417943 5.331344 4.694317 2.487683 0.000000 11 H 2.158241 4.694359 5.331304 4.314301 2.481981 12 H 1.087951 2.846433 4.580659 5.005946 4.314305 13 H 3.236952 1.105417 2.906276 5.077945 5.995548 14 H 4.292321 2.906252 1.105421 3.424906 5.383085 15 S 3.731921 1.800758 1.800749 4.271985 5.581543 16 O 3.855092 2.680276 2.680416 4.380004 5.339672 17 O 5.033003 2.694895 2.694730 5.447496 6.978461 18 H 4.538477 3.609288 1.101894 2.630087 4.803102 19 H 2.757702 1.101894 3.609278 5.468073 5.870695 11 12 13 14 15 11 H 0.000000 12 H 2.487674 0.000000 13 H 5.383106 3.424954 0.000000 14 H 5.995532 5.077959 2.807751 0.000000 15 S 5.581543 4.272005 2.445477 2.445443 0.000000 16 O 5.339589 4.379813 3.617916 3.618013 1.445606 17 O 6.978528 5.447689 2.886924 2.886717 1.441557 18 H 5.870651 5.468068 3.991790 1.744677 2.475870 19 H 4.803154 2.630150 1.744686 3.991764 2.475864 16 17 18 19 16 O 0.000000 17 O 2.463645 0.000000 18 H 2.985672 3.192268 0.000000 19 H 2.985413 3.192510 4.590995 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3842518 0.7495498 0.6772189 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9297641642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000306 0.000000 0.000527 Rot= 1.000000 0.000000 -0.000138 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.834034815929E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.97D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.71D-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 -0.000779016 -0.000072219 0.003443881 2 6 -0.000778618 0.000073416 0.003444900 3 6 0.000194334 0.000034884 0.000335422 4 6 0.001621368 -0.000018713 -0.003076514 5 6 0.001620266 0.000017212 -0.003076440 6 6 0.000192393 -0.000035103 0.000334870 7 6 -0.000164297 -0.001766764 0.003939224 8 6 -0.000164487 0.001768089 0.003942290 9 1 0.000023320 0.000002130 0.000008584 10 1 0.000230152 -0.000010494 -0.000502769 11 1 0.000229977 0.000010289 -0.000502736 12 1 0.000023003 -0.000002147 0.000008496 13 1 0.000132041 -0.000608895 0.000426806 14 1 0.000132047 0.000609292 0.000427268 15 16 -0.002233940 -0.000000293 -0.003379732 16 8 -0.000386766 0.000005577 -0.001801144 17 8 0.000040413 -0.000006074 -0.005432296 18 1 0.000033922 -0.000071455 0.000730210 19 1 0.000033887 0.000071270 0.000729679 ------------------------------------------------------------------- Cartesian Forces: Max 0.005432296 RMS 0.001561314 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 = 0.006618245 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24398 NET REACTION COORDINATE UP TO THIS POINT = 6.10381 # 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 0.686984 -0.712897 -0.513709 2 6 0 0.686948 0.713008 -0.513585 3 6 0 1.818654 1.415236 -0.114841 4 6 0 2.928995 0.697862 0.357516 5 6 0 2.929037 -0.697724 0.357401 6 6 0 1.818745 -1.415102 -0.115072 7 6 0 -0.683067 -1.291317 -0.676008 8 6 0 -0.683125 1.291388 -0.675743 9 1 0 1.827380 2.503155 -0.116260 10 1 0 3.791405 1.240953 0.742891 11 1 0 3.791483 -1.240821 0.742688 12 1 0 1.827554 -2.503020 -0.116662 13 1 0 -0.974182 -1.424689 -1.733769 14 1 0 -0.974280 1.424939 -1.733475 15 16 0 -1.628047 -0.000065 0.145080 16 8 0 -1.350839 -0.000339 1.563895 17 8 0 -3.010223 0.000096 -0.264105 18 1 0 -0.790488 2.294811 -0.232031 19 1 0 -0.790378 -2.294823 -0.232468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425904 0.000000 3 C 2.443096 1.390281 0.000000 4 C 2.788527 2.405373 1.403781 0.000000 5 C 2.405382 2.788503 2.433220 1.395587 0.000000 6 C 1.390282 2.443078 2.830337 2.433231 1.403784 7 C 1.495978 2.433236 3.728129 4.251117 3.803627 8 C 2.433231 1.495968 2.566876 3.803592 4.251079 9 H 3.435324 2.159416 1.087955 2.167279 3.418132 10 H 3.877370 3.390445 2.158199 1.089593 2.156560 11 H 3.390450 3.877346 3.417901 2.156557 1.089594 12 H 2.159418 3.435311 3.918266 3.418138 2.167278 13 H 2.180521 2.969503 4.299539 4.910549 4.487381 14 H 2.969506 2.180517 3.228088 4.487364 4.910534 15 S 2.510280 2.510281 3.735022 4.615069 4.615065 16 O 2.996148 2.996224 3.855865 4.501090 4.501035 17 O 3.773593 3.773533 5.034179 6.012287 6.012323 18 H 3.362822 2.182702 2.755905 4.090521 4.810152 19 H 2.182701 3.362820 4.537115 4.810195 4.090564 6 7 8 9 10 6 C 0.000000 7 C 2.566911 0.000000 8 C 3.728108 2.582705 0.000000 9 H 3.918266 4.584067 2.843244 0.000000 10 H 3.417911 5.333532 4.694304 2.487708 0.000000 11 H 2.158199 4.694342 5.333494 4.314261 2.481774 12 H 1.087955 2.843292 4.584061 5.006175 4.314264 13 H 3.228113 1.105167 2.929369 5.088520 5.995858 14 H 4.299540 2.929349 1.105171 3.409873 5.373825 15 S 3.735021 1.798473 1.798465 4.274855 5.591777 16 O 3.855742 2.670152 2.670277 4.380808 5.353273 17 O 5.034275 2.693152 2.693003 5.448813 6.986839 18 H 4.537095 3.615103 1.102391 2.628696 4.801545 19 H 2.755941 1.102392 3.615093 5.466877 5.869052 11 12 13 14 15 11 H 0.000000 12 H 2.487699 0.000000 13 H 5.373846 3.409921 0.000000 14 H 5.995846 5.088538 2.849627 0.000000 15 S 5.591773 4.274865 2.446869 2.446838 0.000000 16 O 5.353192 4.380624 3.611818 3.611906 1.445642 17 O 6.986896 5.448983 2.887107 2.886917 1.441472 18 H 5.869006 5.466867 4.015425 1.744933 2.471877 19 H 4.801594 2.628750 1.744942 4.015403 2.471871 16 17 18 19 16 O 0.000000 17 O 2.468833 0.000000 18 H 2.967669 3.192800 0.000000 19 H 2.967439 3.193018 4.589634 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3919050 0.7493221 0.6756546 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9476619530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000346 0.000000 0.000475 Rot= 1.000000 0.000000 -0.000141 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.842183261458E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-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 -0.000491390 -0.000054391 0.002994200 2 6 -0.000491153 0.000055425 0.002995153 3 6 0.000350019 -0.000008368 0.000342704 4 6 0.001711573 -0.000011510 -0.002943245 5 6 0.001710682 0.000010153 -0.002943153 6 6 0.000348453 0.000008081 0.000342067 7 6 -0.000030916 -0.001343018 0.003398890 8 6 -0.000031165 0.001344328 0.003401526 9 1 0.000028484 -0.000000938 0.000029677 10 1 0.000225220 -0.000009672 -0.000480466 11 1 0.000225076 0.000009494 -0.000480424 12 1 0.000028220 0.000000914 0.000029573 13 1 0.000121803 -0.000476281 0.000368435 14 1 0.000121813 0.000476641 0.000368841 15 16 -0.002376551 0.000000022 -0.002467620 16 8 -0.001486091 0.000004914 -0.001137407 17 8 -0.000028873 -0.000005640 -0.005012428 18 1 0.000032415 -0.000068509 0.000597066 19 1 0.000032381 0.000068354 0.000596609 ------------------------------------------------------------------- Cartesian Forces: Max 0.005012428 RMS 0.001396931 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 = 0.006469488 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 = 6.34775 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685582 -0.713004 -0.503628 2 6 0 0.685546 0.713118 -0.503500 3 6 0 1.820104 1.415247 -0.113678 4 6 0 2.935268 0.697771 0.347187 5 6 0 2.935307 -0.697638 0.347073 6 6 0 1.820189 -1.415114 -0.113912 7 6 0 -0.682937 -1.295366 -0.664503 8 6 0 -0.682997 1.295441 -0.664229 9 1 0 1.828719 2.503178 -0.114770 10 1 0 3.801771 1.240898 0.723219 11 1 0 3.801843 -1.240773 0.723017 12 1 0 1.828883 -2.503045 -0.115177 13 1 0 -0.969743 -1.442921 -1.721361 14 1 0 -0.969841 1.443186 -1.721054 15 16 0 -1.631261 -0.000065 0.142283 16 8 0 -1.356139 -0.000326 1.561553 17 8 0 -3.010364 0.000081 -0.277113 18 1 0 -0.789221 2.293829 -0.208017 19 1 0 -0.789112 -2.293843 -0.208474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426122 0.000000 3 C 2.443082 1.390024 0.000000 4 C 2.788415 2.405235 1.403837 0.000000 5 C 2.405242 2.788393 2.433157 1.395409 0.000000 6 C 1.390026 2.443065 2.830362 2.433166 1.403840 7 C 1.495952 2.435709 3.730422 4.252943 3.804242 8 C 2.435704 1.495942 2.565731 3.804210 4.252907 9 H 3.435374 2.159229 1.087966 2.167337 3.418049 10 H 3.877308 3.390317 2.158193 1.089593 2.156425 11 H 3.390322 3.877286 3.417864 2.156422 1.089594 12 H 2.159231 3.435363 3.918302 3.418054 2.167336 13 H 2.180770 2.978535 4.305463 4.910251 4.481438 14 H 2.978541 2.180767 3.219974 4.481422 4.910240 15 S 2.508633 2.508636 3.739056 4.624083 4.624077 16 O 2.990235 2.990305 3.859892 4.514222 4.514169 17 O 3.770917 3.770864 5.036151 6.018892 6.018922 18 H 3.362063 2.181947 2.754883 4.089923 4.809273 19 H 2.181947 3.362064 4.535895 4.809316 4.089964 6 7 8 9 10 6 C 0.000000 7 C 2.565762 0.000000 8 C 3.730402 2.590807 0.000000 9 H 3.918302 4.586890 2.840643 0.000000 10 H 3.417873 5.335824 4.694798 2.487671 0.000000 11 H 2.158193 4.694832 5.335787 4.314195 2.481671 12 H 1.087966 2.840684 4.586883 5.006223 4.314198 13 H 3.219999 1.104980 2.949302 5.097472 5.995515 14 H 4.305469 2.949285 1.104984 3.396421 5.365042 15 S 3.739052 1.796671 1.796663 4.278290 5.603152 16 O 3.859776 2.661888 2.661999 4.384167 5.370985 17 O 5.036234 2.691685 2.691551 5.450557 6.996104 18 H 4.535872 3.619668 1.102810 2.627952 4.801361 19 H 2.754915 1.102811 3.619660 5.465641 5.868446 11 12 13 14 15 11 H 0.000000 12 H 2.487664 0.000000 13 H 5.365062 3.396469 0.000000 14 H 5.995506 5.097493 2.886107 0.000000 15 S 5.603145 4.278293 2.447980 2.447953 0.000000 16 O 5.370906 4.383992 3.606647 3.606725 1.445690 17 O 6.996152 5.450704 2.886562 2.886390 1.441464 18 H 5.868399 5.465628 4.035604 1.745136 2.468540 19 H 4.801406 2.627997 1.745143 4.035585 2.468535 16 17 18 19 16 O 0.000000 17 O 2.473287 0.000000 18 H 2.952274 3.193670 0.000000 19 H 2.952073 3.193863 4.587672 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3992039 0.7485570 0.6738250 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9314040956 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000378 0.000000 0.000410 Rot= 1.000000 0.000000 -0.000142 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849499309904E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.47D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.90D-08 Max=1.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.05D-08 Max=1.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.21D-09 Max=4.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000270782 -0.000040476 0.002645153 2 6 -0.000270631 0.000041367 0.002646020 3 6 0.000473450 -0.000033373 0.000313249 4 6 0.001745353 -0.000005751 -0.002814537 5 6 0.001744644 0.000004562 -0.002814482 6 6 0.000472187 0.000033081 0.000312548 7 6 0.000068547 -0.001003272 0.002973756 8 6 0.000068295 0.001004489 0.002975964 9 1 0.000035004 -0.000002928 0.000038230 10 1 0.000216836 -0.000009125 -0.000457496 11 1 0.000216719 0.000008974 -0.000457461 12 1 0.000034783 0.000002900 0.000038113 13 1 0.000111958 -0.000371090 0.000316908 14 1 0.000111972 0.000371411 0.000317256 15 16 -0.002392891 0.000000179 -0.001762604 16 8 -0.002393178 0.000004289 -0.000618267 17 8 -0.000031888 -0.000005110 -0.004638106 18 1 0.000029825 -0.000061603 0.000493072 19 1 0.000029796 0.000061476 0.000492682 ------------------------------------------------------------------- Cartesian Forces: Max 0.004638106 RMS 0.001287056 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 = 0.005930728 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24397 NET REACTION COORDINATE UP TO THIS POINT = 6.59172 # 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 0.684792 -0.713076 -0.493881 2 6 0 0.684756 0.713194 -0.493750 3 6 0 1.822085 1.415194 -0.112580 4 6 0 2.942123 0.697691 0.336468 5 6 0 2.942160 -0.697562 0.336353 6 6 0 1.822166 -1.415062 -0.112817 7 6 0 -0.682471 -1.298644 -0.653489 8 6 0 -0.682531 1.298724 -0.653207 9 1 0 1.830463 2.503141 -0.112976 10 1 0 3.812665 1.240882 0.702949 11 1 0 3.812732 -1.240763 0.702748 12 1 0 1.830617 -2.503009 -0.113388 13 1 0 -0.965209 -1.458439 -1.709539 14 1 0 -0.965307 1.458719 -1.709221 15 16 0 -1.634713 -0.000064 0.140142 16 8 0 -1.364221 -0.000315 1.560342 17 8 0 -3.010477 0.000067 -0.290236 18 1 0 -0.787928 2.292648 -0.186343 19 1 0 -0.787820 -2.292665 -0.186818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426269 0.000000 3 C 2.443022 1.389824 0.000000 4 C 2.788420 2.405246 1.403902 0.000000 5 C 2.405252 2.788400 2.433073 1.395252 0.000000 6 C 1.389825 2.443007 2.830256 2.433081 1.403904 7 C 1.495919 2.437687 3.732331 4.254768 3.805133 8 C 2.437682 1.495910 2.564945 3.805104 4.254735 9 H 3.435361 2.159061 1.087980 2.167358 3.417933 10 H 3.877362 3.390332 2.158212 1.089590 2.156324 11 H 3.390336 3.877342 3.417827 2.156321 1.089591 12 H 2.159063 3.435350 3.918212 3.417937 2.167357 13 H 2.180802 2.986054 4.310110 4.909408 4.475728 14 H 2.986063 2.180800 3.212586 4.475714 4.909401 15 S 2.508082 2.508086 3.743831 4.633879 4.633872 16 O 2.987694 2.987758 3.867154 4.530969 4.530918 17 O 3.768960 3.768914 5.038630 6.026017 6.026042 18 H 3.361229 2.181278 2.754548 4.090294 4.809171 19 H 2.181279 3.361231 4.534901 4.809213 4.090332 6 7 8 9 10 6 C 0.000000 7 C 2.564972 0.000000 8 C 3.732313 2.597368 0.000000 9 H 3.918212 4.589179 2.838593 0.000000 10 H 3.417835 5.338104 4.695667 2.487600 0.000000 11 H 2.158212 4.695697 5.338070 4.314118 2.481644 12 H 1.087980 2.838629 4.589171 5.006150 4.314120 13 H 3.212610 1.104861 2.966090 5.104794 5.994540 14 H 4.310119 2.966078 1.104864 3.384546 5.356774 15 S 3.743824 1.795251 1.795244 4.282237 5.615213 16 O 3.867044 2.655465 2.655561 4.390135 5.392201 17 O 5.038700 2.690394 2.690276 5.452660 7.005804 18 H 4.534877 3.623083 1.103158 2.627862 4.802343 19 H 2.754576 1.103158 3.623076 5.464487 5.868739 11 12 13 14 15 11 H 0.000000 12 H 2.487593 0.000000 13 H 5.356793 3.384593 0.000000 14 H 5.994535 5.104818 2.917158 0.000000 15 S 5.615203 4.282233 2.448757 2.448733 0.000000 16 O 5.392125 4.389971 3.602425 3.602492 1.445730 17 O 7.005844 5.452784 2.885270 2.885117 1.441510 18 H 5.868692 5.464470 4.052433 1.745296 2.465800 19 H 4.802385 2.627898 1.745303 4.052418 2.465796 16 17 18 19 16 O 0.000000 17 O 2.476853 0.000000 18 H 2.939507 3.194753 0.000000 19 H 2.939333 3.194921 4.585314 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4060448 0.7473423 0.6718040 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8860081093 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000400 0.000000 0.000342 Rot= 1.000000 0.000000 -0.000141 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.856238548145E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.67D-08 Max=1.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.02D-08 Max=1.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.19D-09 Max=4.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000108155 -0.000029511 0.002376585 2 6 -0.000108057 0.000030267 0.002377349 3 6 0.000564709 -0.000045947 0.000262601 4 6 0.001736837 -0.000001401 -0.002692199 5 6 0.001736281 0.000000396 -0.002692218 6 6 0.000563689 0.000045674 0.000261849 7 6 0.000142038 -0.000747778 0.002651765 8 6 0.000141805 0.000748853 0.002653582 9 1 0.000041402 -0.000004048 0.000038348 10 1 0.000206813 -0.000008652 -0.000434823 11 1 0.000206721 0.000008528 -0.000434802 12 1 0.000041219 0.000004021 0.000038223 13 1 0.000103116 -0.000292027 0.000274829 14 1 0.000103131 0.000292302 0.000275118 15 16 -0.002344000 0.000000238 -0.001226519 16 8 -0.003085514 0.000003711 -0.000232745 17 8 0.000002368 -0.000004522 -0.004327147 18 1 0.000027811 -0.000053553 0.000415265 19 1 0.000027787 0.000053450 0.000414939 ------------------------------------------------------------------- Cartesian Forces: Max 0.004327147 RMS 0.001216315 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 = 0.005220448 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24405 NET REACTION COORDINATE UP TO THIS POINT = 6.83577 # 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 0.684518 -0.713117 -0.484506 2 6 0 0.684482 0.713238 -0.484372 3 6 0 1.824502 1.415103 -0.111645 4 6 0 2.949309 0.697621 0.325570 5 6 0 2.949344 -0.697496 0.325455 6 6 0 1.824579 -1.414972 -0.111884 7 6 0 -0.681723 -1.301258 -0.642959 8 6 0 -0.681785 1.301341 -0.642670 9 1 0 1.832601 2.503067 -0.111195 10 1 0 3.823752 1.240890 0.682505 11 1 0 3.823815 -1.240777 0.682305 12 1 0 1.832747 -2.502936 -0.111614 13 1 0 -0.960668 -1.471565 -1.698318 14 1 0 -0.960766 1.471857 -1.697988 15 16 0 -1.638273 -0.000064 0.138580 16 8 0 -1.374631 -0.000304 1.560092 17 8 0 -3.010469 0.000054 -0.303315 18 1 0 -0.786609 2.291355 -0.166776 19 1 0 -0.786502 -2.291374 -0.167267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426355 0.000000 3 C 2.442930 1.389671 0.000000 4 C 2.788492 2.405346 1.403968 0.000000 5 C 2.405352 2.788474 2.432982 1.395118 0.000000 6 C 1.389672 2.442917 2.830075 2.432989 1.403970 7 C 1.495871 2.439233 3.733909 4.256520 3.806180 8 C 2.439229 1.495864 2.564450 3.806154 4.256491 9 H 3.435302 2.158918 1.087995 2.167357 3.417804 10 H 3.877480 3.390433 2.158246 1.089585 2.156251 11 H 3.390437 3.877463 3.417792 2.156249 1.089585 12 H 2.158919 3.435293 3.918048 3.417808 2.167356 13 H 2.180646 2.992248 4.313647 4.908097 4.470238 14 H 2.992259 2.180645 3.205843 4.470226 4.908093 15 S 2.508394 2.508398 3.749150 4.644098 4.644090 16 O 2.988072 2.988130 3.877181 4.550561 4.550513 17 O 3.767541 3.767503 5.041433 6.033328 6.033349 18 H 3.360360 2.180695 2.754771 4.091391 4.809664 19 H 2.180696 3.360363 4.534138 4.809706 4.091426 6 7 8 9 10 6 C 0.000000 7 C 2.564473 0.000000 8 C 3.733892 2.602599 0.000000 9 H 3.918048 4.591022 2.837031 0.000000 10 H 3.417799 5.340288 4.696766 2.487516 0.000000 11 H 2.158246 4.696792 5.340258 4.314041 2.481667 12 H 1.087995 2.837062 4.591015 5.006004 4.314043 13 H 3.205866 1.104806 2.980130 5.110676 5.993030 14 H 4.313660 2.980121 1.104809 3.374049 5.348992 15 S 3.749139 1.794128 1.794123 4.286610 5.627570 16 O 3.877078 2.650667 2.650750 4.398455 5.416079 17 O 5.041491 2.689206 2.689104 5.455026 7.015561 18 H 4.534113 3.625550 1.103445 2.628341 4.804185 19 H 2.754795 1.103445 3.625545 5.463471 5.869706 11 12 13 14 15 11 H 0.000000 12 H 2.487510 0.000000 13 H 5.349010 3.374096 0.000000 14 H 5.993029 5.110703 2.943422 0.000000 15 S 5.627559 4.286601 2.449216 2.449195 0.000000 16 O 5.416006 4.398300 3.599056 3.599115 1.445753 17 O 7.015593 5.455131 2.883293 2.883158 1.441594 18 H 5.869660 5.463451 4.066384 1.745428 2.463569 19 H 4.804222 2.628369 1.745433 4.066373 2.463566 16 17 18 19 16 O 0.000000 17 O 2.479567 0.000000 18 H 2.929085 3.195974 0.000000 19 H 2.928936 3.196119 4.582729 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4123821 0.7457882 0.6696645 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8178631282 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000413 0.000000 0.000280 Rot= 1.000000 0.000000 -0.000139 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.862582875032E-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=3.06D-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 0.000007836 -0.000020885 0.002168257 2 6 0.000007903 0.000021511 0.002168929 3 6 0.000627351 -0.000051253 0.000203616 4 6 0.001700241 0.000001816 -0.002577713 5 6 0.001699818 -0.000002642 -0.002577810 6 6 0.000626530 0.000051019 0.000202831 7 6 0.000194267 -0.000563984 0.002415260 8 6 0.000194058 0.000564882 0.002416731 9 1 0.000046768 -0.000004553 0.000033818 10 1 0.000196314 -0.000008138 -0.000413107 11 1 0.000196242 0.000008040 -0.000413102 12 1 0.000046618 0.000004528 0.000033689 13 1 0.000095397 -0.000234980 0.000242957 14 1 0.000095412 0.000235209 0.000243193 15 16 -0.002265456 0.000000250 -0.000826242 16 8 -0.003578084 0.000003191 0.000039444 17 8 0.000055400 -0.000003927 -0.004078381 18 1 0.000026701 -0.000046566 0.000358949 19 1 0.000026685 0.000046482 0.000358680 ------------------------------------------------------------------- Cartesian Forces: Max 0.004078381 RMS 0.001169255 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 = 0.004580300 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 = 7.07990 # 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 0.684648 -0.713132 -0.475495 2 6 0 0.684613 0.713255 -0.475358 3 6 0 1.827252 1.414991 -0.110922 4 6 0 2.956632 0.697564 0.314639 5 6 0 2.956665 -0.697442 0.314524 6 6 0 1.827326 -1.414862 -0.111165 7 6 0 -0.680757 -1.303348 -0.632830 8 6 0 -0.680820 1.303435 -0.632535 9 1 0 1.835080 2.502972 -0.109626 10 1 0 3.834797 1.240915 0.662168 11 1 0 3.834856 -1.240806 0.661968 12 1 0 1.835219 -2.502842 -0.110051 13 1 0 -0.956185 -1.482791 -1.687597 14 1 0 -0.956283 1.483094 -1.687258 15 16 0 -1.641858 -0.000064 0.137497 16 8 0 -1.386845 -0.000294 1.560585 17 8 0 -3.010282 0.000042 -0.316289 18 1 0 -0.785252 2.289998 -0.148894 19 1 0 -0.785146 -2.290019 -0.149399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426388 0.000000 3 C 2.442819 1.389558 0.000000 4 C 2.788599 2.405497 1.404032 0.000000 5 C 2.405502 2.788584 2.432890 1.395006 0.000000 6 C 1.389558 2.442808 2.829853 2.432896 1.404033 7 C 1.495808 2.440435 3.735220 4.258163 3.807288 8 C 2.440432 1.495802 2.564166 3.807266 4.258136 9 H 3.435212 2.158801 1.088010 2.167344 3.417675 10 H 3.877630 3.390582 2.158288 1.089578 2.156200 11 H 3.390586 3.877615 3.417761 2.156198 1.089578 12 H 2.158802 3.435204 3.917842 3.417679 2.167343 13 H 2.180344 2.997392 4.316314 4.906428 4.464937 14 H 2.997405 2.180343 3.199616 4.464926 4.906428 15 S 2.509354 2.509359 3.754839 4.654479 4.654470 16 O 2.990793 2.990845 3.889394 4.572218 4.572173 17 O 3.766493 3.766460 5.044402 6.040585 6.040602 18 H 3.359474 2.180183 2.755405 4.092971 4.810561 19 H 2.180185 3.359479 4.533564 4.810601 4.093003 6 7 8 9 10 6 C 0.000000 7 C 2.564186 0.000000 8 C 3.735205 2.606783 0.000000 9 H 3.917842 4.592522 2.835855 0.000000 10 H 3.417767 5.342333 4.697974 2.487433 0.000000 11 H 2.158288 4.697997 5.342305 4.313970 2.481721 12 H 1.088010 2.835881 4.592514 5.005814 4.313971 13 H 3.199639 1.104805 2.991995 5.115414 5.991117 14 H 4.316330 2.991989 1.104807 3.364637 5.341620 15 S 3.754827 1.793229 1.793224 4.291312 5.639952 16 O 3.889298 2.647183 2.647255 4.408712 5.441810 17 O 5.044450 2.688068 2.687980 5.457554 7.025115 18 H 4.533539 3.627293 1.103685 2.629266 4.806584 19 H 2.755425 1.103686 3.627288 5.462594 5.871116 11 12 13 14 15 11 H 0.000000 12 H 2.487428 0.000000 13 H 5.341637 3.364684 0.000000 14 H 5.991120 5.115443 2.965885 0.000000 15 S 5.639939 4.291299 2.449407 2.449388 0.000000 16 O 5.441741 4.408568 3.596380 3.596430 1.445756 17 O 7.025141 5.457641 2.880728 2.880609 1.441702 18 H 5.871071 5.462572 4.078083 1.745540 2.461743 19 H 4.806618 2.629288 1.745545 4.078074 2.461740 16 17 18 19 16 O 0.000000 17 O 2.481573 0.000000 18 H 2.920560 3.197292 0.000000 19 H 2.920433 3.197416 4.580017 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4182327 0.7439990 0.6674645 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7332440939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000418 0.000000 0.000231 Rot= 1.000000 0.000000 -0.000136 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.868645569974E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.91D-07 Max=5.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.19D-08 Max=1.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.95D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.14D-09 Max=4.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000088529 -0.000014215 0.002003449 2 6 0.000088570 0.000014721 0.002004036 3 6 0.000666511 -0.000052884 0.000144839 4 6 0.001646640 0.000004164 -0.002471733 5 6 0.001646324 -0.000004818 -0.002471902 6 6 0.000665863 0.000052686 0.000144035 7 6 0.000229736 -0.000435701 0.002244244 8 6 0.000229548 0.000436415 0.002245418 9 1 0.000050763 -0.000004694 0.000027324 10 1 0.000185870 -0.000007590 -0.000392807 11 1 0.000185815 0.000007515 -0.000392817 12 1 0.000050641 0.000004673 0.000027193 13 1 0.000088672 -0.000194979 0.000220133 14 1 0.000088687 0.000195165 0.000220324 15 16 -0.002175632 0.000000235 -0.000531543 16 8 -0.003905715 0.000002731 0.000222679 17 8 0.000116469 -0.000003354 -0.003880780 18 1 0.000026358 -0.000041443 0.000319062 19 1 0.000026348 0.000041372 0.000318845 ------------------------------------------------------------------- Cartesian Forces: Max 0.003905715 RMS 0.001134488 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 = 0.004114550 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 = 7.32411 # 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 0.685083 -0.713126 -0.466813 2 6 0 0.685048 0.713251 -0.466674 3 6 0 1.830241 1.414869 -0.110424 4 6 0 2.963963 0.697516 0.303756 5 6 0 2.963995 -0.697397 0.303640 6 6 0 1.830312 -1.414740 -0.110670 7 6 0 -0.679629 -1.305054 -0.622990 8 6 0 -0.679692 1.305144 -0.622691 9 1 0 1.837832 2.502864 -0.108360 10 1 0 3.845656 1.240949 0.642080 11 1 0 3.845712 -1.240843 0.641879 12 1 0 1.837965 -2.502735 -0.108792 13 1 0 -0.951803 -1.492621 -1.677230 14 1 0 -0.951901 1.492934 -1.676884 15 16 0 -1.645420 -0.000063 0.136791 16 8 0 -1.400394 -0.000286 1.561617 17 8 0 -3.009884 0.000032 -0.329153 18 1 0 -0.783839 2.288599 -0.132239 19 1 0 -0.783733 -2.288622 -0.132755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426377 0.000000 3 C 2.442696 1.389478 0.000000 4 C 2.788724 2.405673 1.404089 0.000000 5 C 2.405677 2.788711 2.432800 1.394913 0.000000 6 C 1.389478 2.442686 2.829609 2.432805 1.404090 7 C 1.495730 2.441380 3.736329 4.259684 3.808397 8 C 2.441377 1.495725 2.564024 3.808377 4.259661 9 H 3.435100 2.158707 1.088024 2.167324 3.417551 10 H 3.877792 3.390758 2.158335 1.089571 2.156166 11 H 3.390761 3.877779 3.417732 2.156165 1.089571 12 H 2.158708 3.435093 3.917612 3.417554 2.167323 13 H 2.179935 3.001766 4.318350 4.904511 4.459787 14 H 3.001781 2.179934 3.193775 4.459777 4.904514 15 S 2.510784 2.510790 3.760766 4.664858 4.664849 16 O 2.995310 2.995358 3.903253 4.595297 4.595254 17 O 3.765677 3.765650 5.047417 6.047636 6.047649 18 H 3.358575 2.179724 2.756319 4.094833 4.811697 19 H 2.179726 3.358581 4.533123 4.811735 4.094863 6 7 8 9 10 6 C 0.000000 7 C 2.564041 0.000000 8 C 3.736316 2.610198 0.000000 9 H 3.917612 4.593767 2.834960 0.000000 10 H 3.417737 5.344225 4.699206 2.487358 0.000000 11 H 2.158335 4.699227 5.344200 4.313906 2.481792 12 H 1.088024 2.834982 4.593760 5.005600 4.313908 13 H 3.193797 1.104844 3.002262 5.119308 5.988924 14 H 4.318368 3.002259 1.104846 3.356015 5.334570 15 S 3.760753 1.792490 1.792487 4.296253 5.652198 16 O 3.903164 2.644699 2.644761 4.420485 5.468752 17 O 5.047457 2.686946 2.686871 5.460153 7.034316 18 H 4.533098 3.628504 1.103890 2.630521 4.809300 19 H 2.756337 1.103891 3.628500 5.461826 5.872775 11 12 13 14 15 11 H 0.000000 12 H 2.487353 0.000000 13 H 5.334586 3.356060 0.000000 14 H 5.988930 5.119339 2.985554 0.000000 15 S 5.652184 4.296237 2.449388 2.449372 0.000000 16 O 5.468687 4.420350 3.594221 3.594265 1.445741 17 O 7.034336 5.460224 2.877677 2.877574 1.441828 18 H 5.872731 5.461803 4.088133 1.745639 2.460218 19 H 4.809331 2.630537 1.745643 4.088127 2.460216 16 17 18 19 16 O 0.000000 17 O 2.483036 0.000000 18 H 2.913466 3.198686 0.000000 19 H 2.913357 3.198790 4.577221 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4236479 0.7420583 0.6652438 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6373670229 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000419 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000133 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.874490833278E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.38D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.90D-07 Max=5.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.97D-08 Max=1.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.92D-08 Max=2.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.12D-09 Max=4.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000143552 -0.000009146 0.001869750 2 6 0.000143576 0.000009536 0.001870265 3 6 0.000687465 -0.000052875 0.000090923 4 6 0.001583546 0.000005901 -0.002374139 5 6 0.001583321 -0.000006398 -0.002374368 6 6 0.000686962 0.000052716 0.000090116 7 6 0.000252628 -0.000347895 0.002120538 8 6 0.000252464 0.000348435 0.002121457 9 1 0.000053404 -0.000004662 0.000020456 10 1 0.000175685 -0.000007056 -0.000374132 11 1 0.000175644 0.000007002 -0.000374155 12 1 0.000053307 0.000004644 0.000020326 13 1 0.000082750 -0.000167457 0.000204322 14 1 0.000082763 0.000167602 0.000204474 15 16 -0.002083046 0.000000211 -0.000316610 16 8 -0.004106926 0.000002329 0.000339755 17 8 0.000179860 -0.000002825 -0.003721065 18 1 0.000026524 -0.000038067 0.000291130 19 1 0.000026520 0.000038006 0.000290958 ------------------------------------------------------------------- Cartesian Forces: Max 0.004106926 RMS 0.001105278 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 = 0.003813016 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 7.56836 # 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 0.685741 -0.713103 -0.458414 2 6 0 0.685706 0.713229 -0.458273 3 6 0 1.833395 1.414741 -0.110142 4 6 0 2.971224 0.697478 0.292954 5 6 0 2.971255 -0.697361 0.292837 6 6 0 1.833465 -1.414612 -0.110392 7 6 0 -0.678382 -1.306489 -0.613334 8 6 0 -0.678446 1.306581 -0.613031 9 1 0 1.840790 2.502749 -0.107421 10 1 0 3.856256 1.240988 0.622292 11 1 0 3.856311 -1.240885 0.622089 12 1 0 1.840919 -2.502621 -0.107861 13 1 0 -0.947542 -1.501485 -1.667071 14 1 0 -0.947639 1.501806 -1.666719 15 16 0 -1.648934 -0.000063 0.136375 16 8 0 -1.414911 -0.000278 1.563020 17 8 0 -3.009260 0.000023 -0.341929 18 1 0 -0.782360 2.287161 -0.116407 19 1 0 -0.782254 -2.287186 -0.116932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426332 0.000000 3 C 2.442564 1.389425 0.000000 4 C 2.788857 2.405863 1.404139 0.000000 5 C 2.405867 2.788846 2.432712 1.394839 0.000000 6 C 1.389426 2.442556 2.829353 2.432716 1.404140 7 C 1.495640 2.442139 3.737288 4.261087 3.809466 8 C 2.442137 1.495636 2.563970 3.809449 4.261067 9 H 3.434972 2.158633 1.088037 2.167298 3.417434 10 H 3.877959 3.390949 2.158383 1.089564 2.156146 11 H 3.390951 3.877948 3.417704 2.156145 1.089564 12 H 2.158633 3.434967 3.917369 3.417436 2.167298 13 H 2.179452 3.005604 4.319955 4.902434 4.454753 14 H 3.005620 2.179452 3.188207 4.454744 4.902440 15 S 2.512550 2.512556 3.766836 4.675140 4.675131 16 O 3.001176 3.001218 3.918321 4.619319 4.619279 17 O 3.764990 3.764967 5.050392 6.054395 6.054405 18 H 3.357659 2.179301 2.757414 4.096835 4.812948 19 H 2.179302 3.357665 4.532762 4.812984 4.096862 6 7 8 9 10 6 C 0.000000 7 C 2.563985 0.000000 8 C 3.737276 2.613070 0.000000 9 H 3.917369 4.594831 2.834257 0.000000 10 H 3.417708 5.345967 4.700410 2.487292 0.000000 11 H 2.158382 4.700427 5.345944 4.313850 2.481874 12 H 1.088037 2.834275 4.594824 5.005369 4.313851 13 H 3.188227 1.104913 3.011420 5.122616 5.986553 14 H 4.319975 3.011418 1.104915 3.347930 5.327758 15 S 3.766821 1.791866 1.791863 4.301358 5.664225 16 O 3.918239 2.642949 2.643002 4.433408 5.496446 17 O 5.050424 2.685819 2.685755 5.462748 7.043083 18 H 4.532737 3.629335 1.104070 2.632010 4.812163 19 H 2.757428 1.104070 3.629332 5.461129 5.874542 11 12 13 14 15 11 H 0.000000 12 H 2.487289 0.000000 13 H 5.327773 3.347973 0.000000 14 H 5.986562 5.122648 3.003291 0.000000 15 S 5.664210 4.301339 2.449212 2.449198 0.000000 16 O 5.496384 4.433282 3.592429 3.592467 1.445712 17 O 7.043099 5.462806 2.874232 2.874143 1.441964 18 H 5.874500 5.461106 4.097034 1.745728 2.458911 19 H 4.812190 2.632020 1.745732 4.097030 2.458909 16 17 18 19 16 O 0.000000 17 O 2.484106 0.000000 18 H 2.907400 3.200147 0.000000 19 H 2.907309 3.200235 4.574348 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4286884 0.7400276 0.6630280 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5341765549 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000416 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000131 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880153385698E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.19D-04 Max=6.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.34D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.89D-07 Max=5.66D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.74D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.89D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.09D-09 Max=4.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000180307 -0.000005345 0.001758452 2 6 0.000180316 0.000005630 0.001758902 3 6 0.000694785 -0.000052222 0.000043821 4 6 0.001515777 0.000007200 -0.002284296 5 6 0.001515623 -0.000007556 -0.002284573 6 6 0.000694405 0.000052095 0.000043021 7 6 0.000266440 -0.000288487 0.002029595 8 6 0.000266294 0.000288865 0.002030301 9 1 0.000054871 -0.000004559 0.000014031 10 1 0.000165835 -0.000006572 -0.000357081 11 1 0.000165805 0.000006537 -0.000357115 12 1 0.000054796 0.000004545 0.000013904 13 1 0.000077470 -0.000148743 0.000193517 14 1 0.000077483 0.000148852 0.000193639 15 16 -0.001991289 0.000000181 -0.000160739 16 8 -0.004215409 0.000001983 0.000409200 17 8 0.000242572 -0.000002349 -0.003587637 18 1 0.000026960 -0.000036024 0.000271596 19 1 0.000026959 0.000035969 0.000271464 ------------------------------------------------------------------- Cartesian Forces: Max 0.004215409 RMS 0.001078210 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 = 0.003629562 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 7.81264 # 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 0.686563 -0.713066 -0.450254 2 6 0 0.686528 0.713194 -0.450111 3 6 0 1.836659 1.414608 -0.110056 4 6 0 2.978371 0.697447 0.282241 5 6 0 2.978401 -0.697331 0.282122 6 6 0 1.836727 -1.414480 -0.110310 7 6 0 -0.677050 -1.307740 -0.603774 8 6 0 -0.677114 1.307833 -0.603468 9 1 0 1.843898 2.502628 -0.106798 10 1 0 3.866566 1.241032 0.602805 11 1 0 3.866619 -1.240930 0.602600 12 1 0 1.844023 -2.502501 -0.107245 13 1 0 -0.943408 -1.509719 -1.657002 14 1 0 -0.943505 1.510045 -1.656644 15 16 0 -1.652388 -0.000063 0.136179 16 8 0 -1.430124 -0.000272 1.564665 17 8 0 -3.008400 0.000015 -0.354646 18 1 0 -0.780806 2.285680 -0.101080 19 1 0 -0.780700 -2.285707 -0.101612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426260 0.000000 3 C 2.442428 1.389396 0.000000 4 C 2.788993 2.406061 1.404180 0.000000 5 C 2.406064 2.788984 2.432626 1.394779 0.000000 6 C 1.389396 2.442421 2.829089 2.432629 1.404181 7 C 1.495541 2.442771 3.738137 4.262381 3.810476 8 C 2.442769 1.495538 2.563964 3.810462 4.262364 9 H 3.434833 2.158575 1.088049 2.167269 3.417323 10 H 3.878125 3.391148 2.158430 1.089558 2.156137 11 H 3.391150 3.878115 3.417674 2.156136 1.089558 12 H 2.158575 3.434828 3.917117 3.417325 2.167269 13 H 2.178922 3.009089 4.321285 4.900265 4.449805 14 H 3.009106 2.178922 3.182822 4.449798 4.900273 15 S 2.514551 2.514557 3.772980 4.685273 4.685263 16 O 3.008045 3.008084 3.934266 4.643947 4.643910 17 O 3.764356 3.764336 5.053266 6.060813 6.060821 18 H 3.356720 2.178899 2.758617 4.098881 4.814233 19 H 2.178901 3.356727 4.532436 4.814267 4.098906 6 7 8 9 10 6 C 0.000000 7 C 2.563976 0.000000 8 C 3.738127 2.615573 0.000000 9 H 3.917117 4.595766 2.833676 0.000000 10 H 3.417678 5.347571 4.701551 2.487236 0.000000 11 H 2.158430 4.701566 5.347551 4.313800 2.481962 12 H 1.088049 2.833691 4.595760 5.005129 4.313801 13 H 3.182841 1.105003 3.019842 5.125538 5.984079 14 H 4.321306 3.019842 1.105004 3.340189 5.321115 15 S 3.772964 1.791322 1.791320 4.306567 5.675994 16 O 3.934189 2.641727 2.641772 4.447192 5.524575 17 O 5.053291 2.684675 2.684621 5.465281 7.051382 18 H 4.532411 3.629894 1.104233 2.633661 4.815060 19 H 2.758629 1.104233 3.629893 5.460467 5.876323 11 12 13 14 15 11 H 0.000000 12 H 2.487233 0.000000 13 H 5.321128 3.340230 0.000000 14 H 5.984091 5.125571 3.019764 0.000000 15 S 5.675979 4.306547 2.448920 2.448909 0.000000 16 O 5.524517 4.447074 3.590886 3.590917 1.445674 17 O 7.051393 5.465328 2.870473 2.870397 1.442109 18 H 5.876283 5.460443 4.105165 1.745812 2.457756 19 H 4.815085 2.633667 1.745815 4.105164 2.457755 16 17 18 19 16 O 0.000000 17 O 2.484897 0.000000 18 H 2.902050 3.201677 0.000000 19 H 2.901973 3.201750 4.571387 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4334101 0.7379498 0.6608329 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4265161027 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000412 0.000000 0.000160 Rot= 1.000000 0.000000 -0.000129 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.885651884112E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.21D-04 Max=6.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.30D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.52D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.86D-08 Max=2.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.07D-09 Max=4.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000204234 -0.000002527 0.001663557 2 6 0.000204232 0.000002716 0.001663946 3 6 0.000692168 -0.000051349 0.000003949 4 6 0.001446290 0.000008223 -0.002201308 5 6 0.001446197 -0.000008454 -0.002201619 6 6 0.000691890 0.000051250 0.000003164 7 6 0.000273785 -0.000248567 0.001960624 8 6 0.000273657 0.000248801 0.001961156 9 1 0.000055389 -0.000004443 0.000008384 10 1 0.000156372 -0.000006150 -0.000341552 11 1 0.000156351 0.000006132 -0.000341595 12 1 0.000055332 0.000004432 0.000008259 13 1 0.000072708 -0.000136059 0.000186122 14 1 0.000072720 0.000136137 0.000186220 15 16 -0.001901865 0.000000155 -0.000048126 16 8 -0.004257594 0.000001685 0.000444980 17 8 0.000303115 -0.000001930 -0.003471639 18 1 0.000027507 -0.000034930 0.000257788 19 1 0.000027510 0.000034878 0.000257690 ------------------------------------------------------------------- Cartesian Forces: Max 0.004257594 RMS 0.001051763 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 = 0.003528234 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.05692 # 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 0.687502 -0.713019 -0.442294 2 6 0 0.687467 0.713147 -0.442149 3 6 0 1.839990 1.414473 -0.110145 4 6 0 2.985380 0.697423 0.271611 5 6 0 2.985409 -0.697308 0.271491 6 6 0 1.840057 -1.414345 -0.110403 7 6 0 -0.675655 -1.308869 -0.594244 8 6 0 -0.675720 1.308963 -0.593936 9 1 0 1.847108 2.502504 -0.106461 10 1 0 3.876575 1.241077 0.583594 11 1 0 3.876627 -1.240977 0.583386 12 1 0 1.847231 -2.502377 -0.106914 13 1 0 -0.939403 -1.517565 -1.646929 14 1 0 -0.939499 1.517896 -1.646567 15 16 0 -1.655778 -0.000062 0.136150 16 8 0 -1.445838 -0.000266 1.566455 17 8 0 -3.007302 0.000009 -0.367326 18 1 0 -0.779175 2.284149 -0.086025 19 1 0 -0.779069 -2.284179 -0.086562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426166 0.000000 3 C 2.442288 1.389386 0.000000 4 C 2.789130 2.406263 1.404213 0.000000 5 C 2.406265 2.789122 2.432540 1.394731 0.000000 6 C 1.389386 2.442282 2.828818 2.432543 1.404214 7 C 1.495435 2.443315 3.738906 4.263577 3.811417 8 C 2.443313 1.495432 2.563978 3.811404 4.263562 9 H 3.434684 2.158530 1.088061 2.167237 3.417217 10 H 3.878289 3.391352 2.158476 1.089552 2.156136 11 H 3.391354 3.878281 3.417644 2.156136 1.089552 12 H 2.158530 3.434680 3.916858 3.417219 2.167236 13 H 2.178362 3.012355 4.322451 4.898050 4.444920 14 H 3.012372 2.178363 3.177554 4.444914 4.898059 15 S 2.516717 2.516723 3.779148 4.695229 4.695220 16 O 3.015664 3.015699 3.950841 4.668949 4.668914 17 O 3.763723 3.763707 5.055996 6.066866 6.066872 18 H 3.355753 2.178511 2.759881 4.100911 4.815496 19 H 2.178513 3.355761 4.532113 4.815528 4.100933 6 7 8 9 10 6 C 0.000000 7 C 2.563988 0.000000 8 C 3.738897 2.617833 0.000000 9 H 3.916857 4.596611 2.833167 0.000000 10 H 3.417647 5.349050 4.702614 2.487189 0.000000 11 H 2.158476 4.702627 5.349033 4.313755 2.482054 12 H 1.088061 2.833179 4.596606 5.004881 4.313756 13 H 3.177572 1.105108 3.027802 5.128220 5.981554 14 H 4.322473 3.027804 1.105109 3.332651 5.314586 15 S 3.779133 1.790835 1.790834 4.311833 5.687492 16 O 3.950770 2.640880 2.640919 4.461614 5.552930 17 O 5.056016 2.683511 2.683465 5.467708 7.059197 18 H 4.532089 3.630259 1.104383 2.635424 4.817925 19 H 2.759891 1.104383 3.630258 5.459810 5.878058 11 12 13 14 15 11 H 0.000000 12 H 2.487186 0.000000 13 H 5.314598 3.332691 0.000000 14 H 5.981567 5.128254 3.035461 0.000000 15 S 5.687477 4.311812 2.448546 2.448536 0.000000 16 O 5.552876 4.461505 3.589500 3.589527 1.445631 17 O 7.059206 5.467745 2.866465 2.866399 1.442258 18 H 5.878020 5.459787 4.112800 1.745892 2.456708 19 H 4.817946 2.635427 1.745894 4.112800 2.456706 16 17 18 19 16 O 0.000000 17 O 2.485494 0.000000 18 H 2.897185 3.203276 0.000000 19 H 2.897120 3.203337 4.568327 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4378601 0.7358546 0.6586681 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3163913898 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000407 0.000000 0.000154 Rot= 1.000000 0.000000 -0.000128 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.890996700654E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-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 0.000219180 -0.000000469 0.001580918 2 6 0.000219168 0.000000574 0.001581257 3 6 0.000682422 -0.000050419 -0.000029102 4 6 0.001376944 0.000009033 -0.002124243 5 6 0.001376900 -0.000009155 -0.002124578 6 6 0.000682230 0.000050344 -0.000029863 7 6 0.000276606 -0.000221736 0.001905959 8 6 0.000276493 0.000221844 0.001906347 9 1 0.000055172 -0.000004329 0.000003610 10 1 0.000147315 -0.000005794 -0.000327367 11 1 0.000147301 0.000005790 -0.000327416 12 1 0.000055130 0.000004321 0.000003492 13 1 0.000068392 -0.000127428 0.000180974 14 1 0.000068403 0.000127479 0.000181051 15 16 -0.001815290 0.000000130 0.000033044 16 8 -0.004253078 0.000001430 0.000457273 17 8 0.000360612 -0.000001565 -0.003366856 18 1 0.000028048 -0.000034478 0.000247784 19 1 0.000028053 0.000034429 0.000247714 ------------------------------------------------------------------- Cartesian Forces: Max 0.004253078 RMS 0.001025363 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 = 0.003483224 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.30122 # 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 0.688528 -0.712963 -0.434500 2 6 0 0.688493 0.713092 -0.434354 3 6 0 1.843357 1.414335 -0.110386 4 6 0 2.992238 0.697405 0.261056 5 6 0 2.992268 -0.697290 0.260934 6 6 0 1.843424 -1.414208 -0.110647 7 6 0 -0.674216 -1.309922 -0.584698 8 6 0 -0.674281 1.310015 -0.584388 9 1 0 1.850383 2.502377 -0.106374 10 1 0 3.886287 1.241125 0.564628 11 1 0 3.886339 -1.241024 0.564417 12 1 0 1.850504 -2.502250 -0.106835 13 1 0 -0.935521 -1.525197 -1.636788 14 1 0 -0.935617 1.525530 -1.636422 15 16 0 -1.659100 -0.000062 0.136248 16 8 0 -1.461916 -0.000261 1.568320 17 8 0 -3.005966 0.000004 -0.379986 18 1 0 -0.777469 2.282560 -0.071077 19 1 0 -0.777362 -2.282592 -0.071618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426054 0.000000 3 C 2.442146 1.389392 0.000000 4 C 2.789267 2.406466 1.404238 0.000000 5 C 2.406468 2.789261 2.432454 1.394695 0.000000 6 C 1.389392 2.442141 2.828543 2.432457 1.404239 7 C 1.495323 2.443801 3.739615 4.264685 3.812284 8 C 2.443799 1.495320 2.563994 3.812274 4.264672 9 H 3.434528 2.158495 1.088072 2.167201 3.417116 10 H 3.878450 3.391558 2.158520 1.089546 2.156143 11 H 3.391560 3.878444 3.417611 2.156142 1.089547 12 H 2.158495 3.434525 3.916593 3.417117 2.167201 13 H 2.177787 3.015494 4.323531 4.895820 4.440079 14 H 3.015512 2.177787 3.172357 4.440074 4.895831 15 S 2.518995 2.519001 3.785308 4.704995 4.704986 16 O 3.023846 3.023877 3.967867 4.694162 4.694130 17 O 3.763054 3.763041 5.058552 6.072541 6.072545 18 H 3.354755 2.178129 2.761175 4.102891 4.816705 19 H 2.178131 3.354762 4.531771 4.816735 4.102911 6 7 8 9 10 6 C 0.000000 7 C 2.564002 0.000000 8 C 3.739607 2.619937 0.000000 9 H 3.916593 4.597392 2.832694 0.000000 10 H 3.417613 5.350418 4.703591 2.487148 0.000000 11 H 2.158520 4.703602 5.350403 4.313713 2.482148 12 H 1.088072 2.832704 4.597387 5.004627 4.313714 13 H 3.172374 1.105222 3.035493 5.130768 5.979013 14 H 4.323553 3.035496 1.105223 3.325218 5.308132 15 S 3.785292 1.790389 1.790388 4.317122 5.698716 16 O 3.967801 2.640297 2.640331 4.476508 5.581371 17 O 5.058568 2.682325 2.682287 5.469997 7.066528 18 H 4.531748 3.630481 1.104526 2.637266 4.820718 19 H 2.761183 1.104526 3.630481 5.459138 5.879712 11 12 13 14 15 11 H 0.000000 12 H 2.487146 0.000000 13 H 5.308143 3.325255 0.000000 14 H 5.979027 5.130801 3.050727 0.000000 15 S 5.698702 4.317100 2.448113 2.448105 0.000000 16 O 5.581320 4.476407 3.588208 3.588231 1.445584 17 O 7.066534 5.470026 2.862260 2.862203 1.442410 18 H 5.879676 5.459114 4.120127 1.745970 2.455732 19 H 4.820738 2.637266 1.745972 4.120127 2.455731 16 17 18 19 16 O 0.000000 17 O 2.485958 0.000000 18 H 2.892639 3.204947 0.000000 19 H 2.892585 3.204998 4.565152 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4420761 0.7337620 0.6565397 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2052033062 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000401 0.000000 0.000153 Rot= 1.000000 0.000000 -0.000127 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.896194039920E-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=7.20D-06 Max=8.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=5.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.37D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.79D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.01D-09 Max=4.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000227855 0.000001002 0.001507629 2 6 0.000227836 -0.000000969 0.001507928 3 6 0.000667665 -0.000049486 -0.000056076 4 6 0.001308845 0.000009674 -0.002052209 5 6 0.001308839 -0.000009704 -0.002052559 6 6 0.000667545 0.000049431 -0.000056807 7 6 0.000276271 -0.000203558 0.001860332 8 6 0.000276173 0.000203561 0.001860602 9 1 0.000054404 -0.000004224 -0.000000322 10 1 0.000138672 -0.000005498 -0.000314343 11 1 0.000138664 0.000005506 -0.000314396 12 1 0.000054375 0.000004217 -0.000000437 13 1 0.000064468 -0.000121454 0.000177265 14 1 0.000064478 0.000121483 0.000177326 15 16 -0.001731766 0.000000108 0.000091389 16 8 -0.004215983 0.000001212 0.000453343 17 8 0.000414619 -0.000001252 -0.003269089 18 1 0.000028516 -0.000034460 0.000240236 19 1 0.000028523 0.000034411 0.000240188 ------------------------------------------------------------------- Cartesian Forces: Max 0.004215983 RMS 0.000998866 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 = 0.003478927 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.54552 # 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 0.689617 -0.712900 -0.426846 2 6 0 0.689582 0.713029 -0.426698 3 6 0 1.846737 1.414196 -0.110758 4 6 0 2.998940 0.697391 0.250564 5 6 0 2.998969 -0.697276 0.250440 6 6 0 1.846803 -1.414069 -0.111023 7 6 0 -0.672743 -1.310926 -0.575106 8 6 0 -0.672809 1.311020 -0.574795 9 1 0 1.853695 2.502248 -0.106504 10 1 0 3.895708 1.241172 0.545874 11 1 0 3.895760 -1.241071 0.545659 12 1 0 1.853814 -2.502122 -0.106972 13 1 0 -0.931754 -1.532732 -1.626534 14 1 0 -0.931850 1.533066 -1.626165 15 16 0 -1.662354 -0.000062 0.136443 16 8 0 -1.478257 -0.000257 1.570209 17 8 0 -3.004392 -0.000001 -0.392635 18 1 0 -0.775690 2.280907 -0.056125 19 1 0 -0.775583 -2.280942 -0.056668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425929 0.000000 3 C 2.442003 1.389411 0.000000 4 C 2.789404 2.406670 1.404255 0.000000 5 C 2.406672 2.789399 2.432368 1.394667 0.000000 6 C 1.389411 2.441999 2.828265 2.432370 1.404256 7 C 1.495206 2.444248 3.740280 4.265715 3.813078 8 C 2.444248 1.495204 2.563999 3.813069 4.265703 9 H 3.434366 2.158469 1.088083 2.167162 3.417019 10 H 3.878609 3.391766 2.158561 1.089541 2.156155 11 H 3.391767 3.878603 3.417575 2.156155 1.089541 12 H 2.158469 3.434364 3.916326 3.417020 2.167162 13 H 2.177204 3.018572 4.324578 4.893598 4.435268 14 H 3.018590 2.177205 3.167197 4.435264 4.893609 15 S 2.521349 2.521355 3.791432 4.714565 4.714556 16 O 3.032452 3.032481 3.985212 4.719478 4.719448 17 O 3.762326 3.762315 5.060915 6.077833 6.077836 18 H 3.353720 2.177748 2.762481 4.104804 4.817843 19 H 2.177751 3.353728 4.531394 4.817871 4.104821 6 7 8 9 10 6 C 0.000000 7 C 2.564006 0.000000 8 C 3.740273 2.621946 0.000000 9 H 3.916326 4.598127 2.832233 0.000000 10 H 3.417577 5.351687 4.704480 2.487112 0.000000 11 H 2.158561 4.704489 5.351674 4.313674 2.482243 12 H 1.088083 2.832241 4.598123 5.004369 4.313675 13 H 3.167213 1.105344 3.043046 5.133252 5.976479 14 H 4.324601 3.043050 1.105345 3.317822 5.301724 15 S 3.791417 1.789971 1.789970 4.322404 5.709672 16 O 3.985152 2.639902 2.639930 4.491748 5.609805 17 O 5.060928 2.681120 2.681088 5.472123 7.073379 18 H 4.531372 3.630593 1.104665 2.639166 4.823424 19 H 2.762487 1.104665 3.630593 5.458433 5.881268 11 12 13 14 15 11 H 0.000000 12 H 2.487111 0.000000 13 H 5.301734 3.317857 0.000000 14 H 5.976493 5.133284 3.065798 0.000000 15 S 5.709658 4.322383 2.447640 2.447633 0.000000 16 O 5.609758 4.491655 3.586964 3.586983 1.445536 17 O 7.073383 5.472146 2.857900 2.857852 1.442563 18 H 5.881235 5.458410 4.127273 1.746047 2.454807 19 H 4.823440 2.639163 1.746049 4.127275 2.454805 16 17 18 19 16 O 0.000000 17 O 2.486331 0.000000 18 H 2.888299 3.206695 0.000000 19 H 2.888253 3.206736 4.561849 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4460874 0.7316855 0.6544511 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0939260974 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000394 0.000000 0.000155 Rot= 1.000000 0.000000 -0.000126 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.901248024028E-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=5.02D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.33D-08 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.75D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.99D-09 Max=4.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000232143 0.000002040 0.001441614 2 6 0.000232119 -0.000002070 0.001441872 3 6 0.000649492 -0.000048562 -0.000077807 4 6 0.001242630 0.000010200 -0.001984423 5 6 0.001242651 -0.000010153 -0.001984776 6 6 0.000649428 0.000048524 -0.000078509 7 6 0.000273745 -0.000191009 0.001820201 8 6 0.000273658 0.000190923 0.001820379 9 1 0.000053236 -0.000004127 -0.000003505 10 1 0.000130438 -0.000005253 -0.000302308 11 1 0.000130435 0.000005271 -0.000302363 12 1 0.000053217 0.000004122 -0.000003614 13 1 0.000060890 -0.000117181 0.000174453 14 1 0.000060900 0.000117191 0.000174501 15 16 -0.001651340 0.000000088 0.000133157 16 8 -0.004156328 0.000001027 0.000438324 17 8 0.000464928 -0.000000985 -0.003175611 18 1 0.000028876 -0.000034727 0.000234221 19 1 0.000028883 0.000034680 0.000234192 ------------------------------------------------------------------- Cartesian Forces: Max 0.004156328 RMS 0.000972298 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 = 0.003505838 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.78981 # 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 0.690752 -0.712832 -0.419310 2 6 0 0.690717 0.712961 -0.419161 3 6 0 1.850114 1.414055 -0.111243 4 6 0 3.005483 0.697381 0.240125 5 6 0 3.005513 -0.697266 0.239999 6 6 0 1.850179 -1.413929 -0.111512 7 6 0 -0.671247 -1.311904 -0.565446 8 6 0 -0.671313 1.311997 -0.565134 9 1 0 1.857020 2.502117 -0.106819 10 1 0 3.904849 1.241220 0.527301 11 1 0 3.904901 -1.241118 0.527083 12 1 0 1.857139 -2.501991 -0.107294 13 1 0 -0.928096 -1.540248 -1.616138 14 1 0 -0.928190 1.540583 -1.615767 15 16 0 -1.665541 -0.000062 0.136713 16 8 0 -1.494793 -0.000253 1.572082 17 8 0 -3.002582 -0.000004 -0.405279 18 1 0 -0.773844 2.279185 -0.041094 19 1 0 -0.773736 -2.279222 -0.041640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425793 0.000000 3 C 2.441859 1.389441 0.000000 4 C 2.789541 2.406874 1.404265 0.000000 5 C 2.406876 2.789536 2.432282 1.394647 0.000000 6 C 1.389442 2.441856 2.827984 2.432284 1.404265 7 C 1.495086 2.444672 3.740911 4.266675 3.813802 8 C 2.444671 1.495085 2.563986 3.813794 4.266665 9 H 3.434201 2.158449 1.088093 2.167120 3.416925 10 H 3.878765 3.391975 2.158599 1.089537 2.156172 11 H 3.391976 3.878760 3.417536 2.156171 1.089537 12 H 2.158449 3.434198 3.916055 3.416925 2.167120 13 H 2.176621 3.021632 4.325629 4.891394 4.430478 14 H 3.021649 2.176622 3.162052 4.430475 4.891406 15 S 2.523751 2.523757 3.797504 4.723938 4.723930 16 O 3.041385 3.041410 4.002781 4.744818 4.744790 17 O 3.761521 3.761512 5.063070 6.082742 6.082744 18 H 3.352649 2.177367 2.763788 4.106641 4.818901 19 H 2.177370 3.352656 4.530975 4.818927 4.106657 6 7 8 9 10 6 C 0.000000 7 C 2.563992 0.000000 8 C 3.740905 2.623901 0.000000 9 H 3.916055 4.598829 2.831768 0.000000 10 H 3.417538 5.352868 4.705283 2.487081 0.000000 11 H 2.158599 4.705290 5.352856 4.313636 2.482338 12 H 1.088093 2.831774 4.598825 5.004109 4.313637 13 H 3.162067 1.105470 3.050549 5.135721 5.973964 14 H 4.325651 3.050553 1.105471 3.310418 5.295340 15 S 3.797490 1.789575 1.789575 4.327661 5.720366 16 O 4.002725 2.639637 2.639662 4.507241 5.638170 17 O 5.063080 2.679899 2.679872 5.474069 7.079756 18 H 4.530954 3.630618 1.104800 2.641111 4.826035 19 H 2.763792 1.104800 3.630619 5.457686 5.882718 11 12 13 14 15 11 H 0.000000 12 H 2.487080 0.000000 13 H 5.295350 3.310452 0.000000 14 H 5.973980 5.135753 3.080831 0.000000 15 S 5.720353 4.327640 2.447138 2.447133 0.000000 16 O 5.638126 4.507155 3.585733 3.585749 1.445489 17 O 7.079759 5.474087 2.853423 2.853382 1.442718 18 H 5.882687 5.457664 4.134322 1.746124 2.453916 19 H 4.826049 2.641106 1.746125 4.134325 2.453915 16 17 18 19 16 O 0.000000 17 O 2.486641 0.000000 18 H 2.884084 3.208521 0.000000 19 H 2.884046 3.208555 4.558407 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4499172 0.7296343 0.6524042 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9832352653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000388 0.000000 0.000160 Rot= 1.000000 0.000000 -0.000126 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.906161727517E-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=1.47D-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 0.000233378 0.000002729 0.001381353 2 6 0.000233349 -0.000002810 0.001381579 3 6 0.000629035 -0.000047649 -0.000095127 4 6 0.001178649 0.000010618 -0.001920195 5 6 0.001178692 -0.000010504 -0.001920551 6 6 0.000629013 0.000047623 -0.000095793 7 6 0.000269700 -0.000182046 0.001783249 8 6 0.000269625 0.000181889 0.001783350 9 1 0.000051783 -0.000004037 -0.000006043 10 1 0.000122601 -0.000005051 -0.000291108 11 1 0.000122602 0.000005077 -0.000291165 12 1 0.000051773 0.000004034 -0.000006146 13 1 0.000057618 -0.000113962 0.000172173 14 1 0.000057627 0.000113957 0.000172211 15 16 -0.001573993 0.000000071 0.000162857 16 8 -0.004081160 0.000000868 0.000415838 17 8 0.000511469 -0.000000761 -0.003084713 18 1 0.000029115 -0.000035180 0.000229122 19 1 0.000029123 0.000035134 0.000229108 ------------------------------------------------------------------- Cartesian Forces: Max 0.004081160 RMS 0.000945741 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 = 0.003555488 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.03412 # 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 0.691921 -0.712760 -0.411875 2 6 0 0.691886 0.712888 -0.411724 3 6 0 1.853473 1.413914 -0.111825 4 6 0 3.011869 0.697375 0.229729 5 6 0 3.011899 -0.697259 0.229601 6 6 0 1.853539 -1.413787 -0.112098 7 6 0 -0.669732 -1.312867 -0.555708 8 6 0 -0.669799 1.312959 -0.555395 9 1 0 1.860342 2.501986 -0.107291 10 1 0 3.913719 1.241268 0.508882 11 1 0 3.913771 -1.241164 0.508661 12 1 0 1.860460 -2.501860 -0.107772 13 1 0 -0.924536 -1.547798 -1.605581 14 1 0 -0.924631 1.548132 -1.605208 15 16 0 -1.668662 -0.000062 0.137041 16 8 0 -1.511473 -0.000250 1.573913 17 8 0 -3.000540 -0.000007 -0.417919 18 1 0 -0.771935 2.277387 -0.025939 19 1 0 -0.771827 -2.277428 -0.026485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425648 0.000000 3 C 2.441715 1.389482 0.000000 4 C 2.789676 2.407078 1.404268 0.000000 5 C 2.407079 2.789673 2.432195 1.394633 0.000000 6 C 1.389482 2.441713 2.827701 2.432196 1.404269 7 C 1.494964 2.445081 3.741514 4.267572 3.814459 8 C 2.445081 1.494963 2.563952 3.814452 4.267564 9 H 3.434031 2.158435 1.088104 2.167076 3.416833 10 H 3.878918 3.392184 2.158634 1.089532 2.156192 11 H 3.392184 3.878914 3.417495 2.156192 1.089532 12 H 2.158435 3.434030 3.915782 3.416833 2.167076 13 H 2.176042 3.024701 4.326705 4.889218 4.425701 14 H 3.024718 2.176043 3.156908 4.425699 4.889230 15 S 2.526183 2.526188 3.803511 4.733115 4.733107 16 O 3.050568 3.050592 4.020501 4.770129 4.770104 17 O 3.760628 3.760620 5.065008 6.087269 6.087271 18 H 3.351538 2.176984 2.765092 4.108404 4.819878 19 H 2.176986 3.351545 4.530506 4.819902 4.108418 6 7 8 9 10 6 C 0.000000 7 C 2.563956 0.000000 8 C 3.741509 2.625826 0.000000 9 H 3.915782 4.599507 2.831289 0.000000 10 H 3.417496 5.353969 4.706003 2.487053 0.000000 11 H 2.158634 4.706010 5.353959 4.313600 2.482433 12 H 1.088104 2.831294 4.599503 5.003846 4.313600 13 H 3.156921 1.105600 3.058057 5.138207 5.971479 14 H 4.326727 3.058061 1.105600 3.302979 5.288967 15 S 3.803497 1.789195 1.789195 4.332876 5.730807 16 O 4.020451 2.639465 2.639486 4.522916 5.666424 17 O 5.065015 2.678666 2.678644 5.475823 7.085669 18 H 4.530486 3.630569 1.104933 2.643094 4.828554 19 H 2.765095 1.104933 3.630570 5.456890 5.884062 11 12 13 14 15 11 H 0.000000 12 H 2.487052 0.000000 13 H 5.288975 3.303010 0.000000 14 H 5.971494 5.138237 3.095930 0.000000 15 S 5.730794 4.332855 2.446618 2.446613 0.000000 16 O 5.666384 4.522837 3.584491 3.584505 1.445444 17 O 7.085670 5.475836 2.848857 2.848822 1.442872 18 H 5.884033 5.456868 4.141328 1.746202 2.453050 19 H 4.828567 2.643088 1.746203 4.141331 2.453049 16 17 18 19 16 O 0.000000 17 O 2.486908 0.000000 18 H 2.879943 3.210428 0.000000 19 H 2.879912 3.210456 4.554816 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4535838 0.7276141 0.6504002 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8735975736 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000381 0.000000 0.000166 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.910937688814E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.29D-04 Max=6.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.03D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=4.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.26D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.67D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.93D-09 Max=4.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000232478 0.000003152 0.001325719 2 6 0.000232447 -0.000003274 0.001325917 3 6 0.000607132 -0.000046744 -0.000108774 4 6 0.001117058 0.000010949 -0.001858965 5 6 0.001117118 -0.000010784 -0.001859314 6 6 0.000607144 0.000046731 -0.000109403 7 6 0.000264605 -0.000175315 0.001747984 8 6 0.000264539 0.000175099 0.001748027 9 1 0.000050138 -0.000003952 -0.000008042 10 1 0.000115142 -0.000004883 -0.000280612 11 1 0.000115145 0.000004917 -0.000280668 12 1 0.000050133 0.000003950 -0.000008138 13 1 0.000054616 -0.000111370 0.000170190 14 1 0.000054624 0.000111353 0.000170218 15 16 -0.001499661 0.000000055 0.000183734 16 8 -0.003995415 0.000000734 0.000388424 17 8 0.000554285 -0.000000573 -0.002995367 18 1 0.000029231 -0.000035748 0.000224535 19 1 0.000029240 0.000035704 0.000224535 ------------------------------------------------------------------- Cartesian Forces: Max 0.003995415 RMS 0.000919285 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 = 0.003627401 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.27842 # 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 0.693116 -0.712685 -0.404525 2 6 0 0.693081 0.712812 -0.404374 3 6 0 1.856806 1.413771 -0.112492 4 6 0 3.018098 0.697371 0.219369 5 6 0 3.018129 -0.697254 0.219240 6 6 0 1.856872 -1.413645 -0.112768 7 6 0 -0.668205 -1.313825 -0.545883 8 6 0 -0.668272 1.313915 -0.545570 9 1 0 1.863648 2.501854 -0.107895 10 1 0 3.922328 1.241316 0.490595 11 1 0 3.922381 -1.241210 0.490370 12 1 0 1.863766 -2.501728 -0.108382 13 1 0 -0.921069 -1.555413 -1.594852 14 1 0 -0.921162 1.555746 -1.594478 15 16 0 -1.671717 -0.000062 0.137415 16 8 0 -1.528260 -0.000247 1.575679 17 8 0 -2.998266 -0.000009 -0.430553 18 1 0 -0.769970 2.275512 -0.010631 19 1 0 -0.769861 -2.275555 -0.011176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425497 0.000000 3 C 2.441572 1.389531 0.000000 4 C 2.789811 2.407281 1.404265 0.000000 5 C 2.407282 2.789808 2.432107 1.394625 0.000000 6 C 1.389531 2.441570 2.827416 2.432108 1.404266 7 C 1.494840 2.445481 3.742096 4.268413 3.815052 8 C 2.445481 1.494838 2.563893 3.815047 4.268405 9 H 3.433860 2.158425 1.088114 2.167029 3.416743 10 H 3.879068 3.392392 2.158666 1.089528 2.156216 11 H 3.392393 3.879065 3.417451 2.156215 1.089528 12 H 2.158425 3.433858 3.915508 3.416744 2.167029 13 H 2.175468 3.027798 4.327821 4.887072 4.420932 14 H 3.027814 2.175469 3.151753 4.420930 4.887084 15 S 2.528629 2.528634 3.809442 4.742098 4.742091 16 O 3.059949 3.059970 4.038321 4.795374 4.795351 17 O 3.759639 3.759633 5.066721 6.091419 6.091420 18 H 3.350386 2.176598 2.766392 4.110096 4.820775 19 H 2.176600 3.350394 4.529986 4.820796 4.110108 6 7 8 9 10 6 C 0.000000 7 C 2.563896 0.000000 8 C 3.742092 2.627740 0.000000 9 H 3.915508 4.600165 2.830791 0.000000 10 H 3.417452 5.355000 4.706646 2.487028 0.000000 11 H 2.158666 4.706652 5.354991 4.313563 2.482526 12 H 1.088114 2.830794 4.600161 5.003582 4.313564 13 H 3.151765 1.105731 3.065606 5.140730 5.969027 14 H 4.327842 3.065611 1.105731 3.295485 5.282594 15 S 3.809429 1.788828 1.788828 4.338037 5.741001 16 O 4.038275 2.639357 2.639375 4.538718 5.694541 17 O 5.066727 2.677424 2.677406 5.477375 7.091124 18 H 4.529967 3.630453 1.105066 2.645115 4.830988 19 H 2.766394 1.105066 3.630454 5.456039 5.885303 11 12 13 14 15 11 H 0.000000 12 H 2.487028 0.000000 13 H 5.282602 3.295514 0.000000 14 H 5.969042 5.140759 3.111159 0.000000 15 S 5.740990 4.338017 2.446086 2.446082 0.000000 16 O 5.694504 4.538646 3.583223 3.583235 1.445401 17 O 7.091124 5.477386 2.844226 2.844197 1.443025 18 H 5.885277 5.456019 4.148321 1.746280 2.452203 19 H 4.830999 2.645107 1.746281 4.148325 2.452202 16 17 18 19 16 O 0.000000 17 O 2.487144 0.000000 18 H 2.875840 3.212419 0.000000 19 H 2.875814 3.212441 4.551067 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4571015 0.7256290 0.6484394 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7653348006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000374 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.915578164361E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.30D-04 Max=6.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.98D-06 Max=8.54D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.23D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 13 RMS=1.63D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.90D-09 Max=3.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000230076 0.000003380 0.001273852 2 6 0.000230042 -0.000003534 0.001274024 3 6 0.000584397 -0.000045847 -0.000119397 4 6 0.001057894 0.000011218 -0.001800259 5 6 0.001057961 -0.000011010 -0.001800599 6 6 0.000584434 0.000045843 -0.000119986 7 6 0.000258788 -0.000169927 0.001713489 8 6 0.000258731 0.000169667 0.001713487 9 1 0.000048364 -0.000003871 -0.000009596 10 1 0.000108041 -0.000004744 -0.000270706 11 1 0.000108045 0.000004782 -0.000270761 12 1 0.000048365 0.000003871 -0.000009686 13 1 0.000051851 -0.000109127 0.000168349 14 1 0.000051858 0.000109099 0.000168371 15 16 -0.001428247 0.000000043 0.000198122 16 8 -0.003902544 0.000000619 0.000357874 17 8 0.000593467 -0.000000418 -0.002906997 18 1 0.000029233 -0.000036384 0.000220205 19 1 0.000029242 0.000036341 0.000220214 ------------------------------------------------------------------- Cartesian Forces: Max 0.003902544 RMS 0.000893005 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 = 0.003716642 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.52272 # 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 0.694330 -0.712606 -0.397251 2 6 0 0.694295 0.712733 -0.397098 3 6 0 1.860106 1.413629 -0.113231 4 6 0 3.024173 0.697370 0.209039 5 6 0 3.024204 -0.697252 0.208907 6 6 0 1.860172 -1.413502 -0.113511 7 6 0 -0.666667 -1.314781 -0.535968 8 6 0 -0.666734 1.314870 -0.535656 9 1 0 1.866927 2.501721 -0.108611 10 1 0 3.930685 1.241364 0.472420 11 1 0 3.930739 -1.241255 0.472191 12 1 0 1.867046 -2.501596 -0.109104 13 1 0 -0.917686 -1.563113 -1.583945 14 1 0 -0.917779 1.563443 -1.583569 15 16 0 -1.674707 -0.000061 0.137824 16 8 0 -1.545126 -0.000244 1.577365 17 8 0 -2.995765 -0.000011 -0.443179 18 1 0 -0.767952 2.273554 0.004847 19 1 0 -0.767843 -2.273600 0.004302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425339 0.000000 3 C 2.441429 1.389587 0.000000 4 C 2.789944 2.407483 1.404257 0.000000 5 C 2.407483 2.789942 2.432019 1.394622 0.000000 6 C 1.389587 2.441427 2.827131 2.432020 1.404257 7 C 1.494714 2.445877 3.742660 4.269202 3.815588 8 C 2.445877 1.494713 2.563809 3.815583 4.269196 9 H 3.433686 2.158419 1.088124 2.166980 3.416656 10 H 3.879217 3.392601 2.158695 1.089524 2.156242 11 H 3.392601 3.879214 3.417404 2.156242 1.089524 12 H 2.158419 3.433685 3.915233 3.416656 2.166980 13 H 2.174902 3.030934 4.328985 4.884959 4.416167 14 H 3.030949 2.174903 3.146583 4.416165 4.884972 15 S 2.531080 2.531085 3.815292 4.750891 4.750884 16 O 3.069484 3.069503 4.056200 4.820527 4.820506 17 O 3.758551 3.758546 5.068207 6.095194 6.095194 18 H 3.349195 2.176209 2.767689 4.111723 4.821595 19 H 2.176211 3.349202 4.529413 4.821615 4.111734 6 7 8 9 10 6 C 0.000000 7 C 2.563812 0.000000 8 C 3.742656 2.629651 0.000000 9 H 3.915233 4.600807 2.830269 0.000000 10 H 3.417404 5.355966 4.707217 2.487006 0.000000 11 H 2.158695 4.707221 5.355958 4.313528 2.482618 12 H 1.088124 2.830272 4.600804 5.003317 4.313528 13 H 3.146594 1.105864 3.073218 5.143302 5.966609 14 H 4.329006 3.073223 1.105864 3.287926 5.276214 15 S 3.815279 1.788471 1.788472 4.343135 5.750958 16 O 4.056158 2.639294 2.639310 4.554608 5.722500 17 O 5.068212 2.676179 2.676163 5.478721 7.096130 18 H 4.529396 3.630274 1.105198 2.647173 4.833346 19 H 2.767690 1.105198 3.630275 5.455131 5.886448 11 12 13 14 15 11 H 0.000000 12 H 2.487005 0.000000 13 H 5.276221 3.287953 0.000000 14 H 5.966625 5.143329 3.126556 0.000000 15 S 5.750947 4.343117 2.445547 2.445544 0.000000 16 O 5.722466 4.554542 3.581916 3.581925 1.445361 17 O 7.096130 5.478729 2.839551 2.839526 1.443177 18 H 5.886424 5.455112 4.155321 1.746359 2.451370 19 H 4.833356 2.647165 1.746360 4.155324 2.451369 16 17 18 19 16 O 0.000000 17 O 2.487358 0.000000 18 H 2.871754 3.214494 0.000000 19 H 2.871732 3.214512 4.547154 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4604819 0.7236812 0.6465219 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6586680150 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000368 0.000000 0.000181 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.920085258948E-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 0.000226611 0.000003464 0.001225092 2 6 0.000226579 -0.000003644 0.001225241 3 6 0.000561271 -0.000044958 -0.000127540 4 6 0.001001114 0.000011445 -0.001743696 5 6 0.001001189 -0.000011205 -0.001744024 6 6 0.000561324 0.000044963 -0.000128089 7 6 0.000252481 -0.000165311 0.001679212 8 6 0.000252432 0.000165017 0.001679176 9 1 0.000046514 -0.000003794 -0.000010788 10 1 0.000101275 -0.000004627 -0.000261297 11 1 0.000101281 0.000004669 -0.000261352 12 1 0.000046519 0.000003794 -0.000010873 13 1 0.000049291 -0.000107055 0.000166556 14 1 0.000049298 0.000107021 0.000166573 15 16 -0.001359645 0.000000031 0.000207700 16 8 -0.003804959 0.000000522 0.000325463 17 8 0.000629156 -0.000000291 -0.002819313 18 1 0.000029130 -0.000037054 0.000215972 19 1 0.000029139 0.000037012 0.000215988 ------------------------------------------------------------------- Cartesian Forces: Max 0.003804959 RMS 0.000866962 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 = 0.003821284 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.76702 # 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 0.695559 -0.712526 -0.390043 2 6 0 0.695523 0.712651 -0.389889 3 6 0 1.863367 1.413486 -0.114035 4 6 0 3.030096 0.697372 0.198732 5 6 0 3.030127 -0.697252 0.198598 6 6 0 1.863434 -1.413359 -0.114317 7 6 0 -0.665121 -1.315739 -0.525963 8 6 0 -0.665189 1.315826 -0.525651 9 1 0 1.870173 2.501589 -0.109423 10 1 0 3.938799 1.241410 0.454341 11 1 0 3.938853 -1.241299 0.454108 12 1 0 1.870292 -2.501463 -0.109922 13 1 0 -0.914381 -1.570908 -1.572857 14 1 0 -0.914474 1.571237 -1.572480 15 16 0 -1.677634 -0.000061 0.138263 16 8 0 -1.562053 -0.000242 1.578958 17 8 0 -2.993039 -0.000012 -0.455793 18 1 0 -0.765888 2.271510 0.020502 19 1 0 -0.765778 -2.271560 0.019958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425178 0.000000 3 C 2.441287 1.389649 0.000000 4 C 2.790077 2.407683 1.404243 0.000000 5 C 2.407684 2.790076 2.431930 1.394624 0.000000 6 C 1.389649 2.441286 2.826845 2.431931 1.404244 7 C 1.494587 2.446270 3.743208 4.269945 3.816068 8 C 2.446270 1.494587 2.563701 3.816065 4.269940 9 H 3.433511 2.158416 1.088134 2.166929 3.416570 10 H 3.879363 3.392808 2.158721 1.089521 2.156270 11 H 3.392808 3.879361 3.417354 2.156270 1.089521 12 H 2.158416 3.433510 3.914957 3.416571 2.166929 13 H 2.174345 3.034114 4.330203 4.882880 4.411403 14 H 3.034128 2.174346 3.141393 4.411402 4.882892 15 S 2.533527 2.533531 3.821055 4.759495 4.759489 16 O 3.079143 3.079160 4.074108 4.845567 4.845548 17 O 3.757360 3.757356 5.069463 6.098598 6.098599 18 H 3.347961 2.175818 2.768986 4.113292 4.822343 19 H 2.175819 3.347968 4.528788 4.822361 4.113302 6 7 8 9 10 6 C 0.000000 7 C 2.563703 0.000000 8 C 3.743205 2.631566 0.000000 9 H 3.914957 4.601436 2.829724 0.000000 10 H 3.417355 5.356873 4.707720 2.486985 0.000000 11 H 2.158721 4.707724 5.356867 4.313492 2.482709 12 H 1.088134 2.829726 4.601434 5.003052 4.313492 13 H 3.141403 1.105997 3.080905 5.145931 5.964228 14 H 4.330222 3.080910 1.105997 3.280297 5.269824 15 S 3.821043 1.788124 1.788124 4.348164 5.760684 16 O 4.074069 2.639264 2.639277 4.570554 5.750290 17 O 5.069466 2.674933 2.674920 5.479855 7.100694 18 H 4.528771 3.630033 1.105330 2.649270 4.835638 19 H 2.768987 1.105330 3.630034 5.454165 5.887503 11 12 13 14 15 11 H 0.000000 12 H 2.486984 0.000000 13 H 5.269830 3.280322 0.000000 14 H 5.964243 5.145957 3.142145 0.000000 15 S 5.760673 4.348147 2.445004 2.445002 0.000000 16 O 5.750259 4.570493 3.580560 3.580568 1.445324 17 O 7.100693 5.479861 2.834849 2.834827 1.443327 18 H 5.887480 5.454147 4.162334 1.746440 2.450548 19 H 4.835646 2.649261 1.746441 4.162338 2.450548 16 17 18 19 16 O 0.000000 17 O 2.487556 0.000000 18 H 2.867669 3.216655 0.000000 19 H 2.867650 3.216670 4.543070 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4637343 0.7217722 0.6446474 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5537487640 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000361 0.000000 0.000188 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.924460993601E-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=7.08D-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 0.000222440 0.000003364 0.001178931 2 6 0.000222408 -0.000003562 0.001179060 3 6 0.000537968 -0.000044076 -0.000133677 4 6 0.000946699 0.000011561 -0.001688965 5 6 0.000946775 -0.000011295 -0.001689276 6 6 0.000538034 0.000044087 -0.000134190 7 6 0.000245838 -0.000161107 0.001644846 8 6 0.000245795 0.000160787 0.001644786 9 1 0.000044623 -0.000003718 -0.000011685 10 1 0.000094824 -0.000004528 -0.000252309 11 1 0.000094830 0.000004573 -0.000252360 12 1 0.000044630 0.000003719 -0.000011764 13 1 0.000046912 -0.000105046 0.000164755 14 1 0.000046918 0.000105007 0.000164767 15 16 -0.001293727 0.000000021 0.000213708 16 8 -0.003704355 0.000000440 0.000292079 17 8 0.000661508 -0.000000186 -0.002732206 18 1 0.000028936 -0.000037735 0.000211740 19 1 0.000028944 0.000037694 0.000211761 ------------------------------------------------------------------- Cartesian Forces: Max 0.003704355 RMS 0.000841202 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 = 0.003939676 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.01132 # 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 0.696798 -0.712444 -0.382893 2 6 0 0.696762 0.712568 -0.382738 3 6 0 1.866585 1.413343 -0.114894 4 6 0 3.035869 0.697375 0.188445 5 6 0 3.035900 -0.697254 0.188309 6 6 0 1.866653 -1.413217 -0.115180 7 6 0 -0.663571 -1.316701 -0.515867 8 6 0 -0.663639 1.316786 -0.515555 9 1 0 1.873378 2.501456 -0.110317 10 1 0 3.946674 1.241457 0.436346 11 1 0 3.946730 -1.241342 0.436109 12 1 0 1.873498 -2.501330 -0.110821 13 1 0 -0.911149 -1.578805 -1.561586 14 1 0 -0.911241 1.579130 -1.561209 15 16 0 -1.680498 -0.000061 0.138725 16 8 0 -1.579024 -0.000240 1.580449 17 8 0 -2.990090 -0.000012 -0.468392 18 1 0 -0.763780 2.269378 0.036337 19 1 0 -0.763670 -2.269431 0.035795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425012 0.000000 3 C 2.441147 1.389716 0.000000 4 C 2.790209 2.407883 1.404225 0.000000 5 C 2.407883 2.790208 2.431841 1.394628 0.000000 6 C 1.389716 2.441146 2.826560 2.431841 1.404226 7 C 1.494460 2.446663 3.743743 4.270645 3.816499 8 C 2.446663 1.494460 2.563569 3.816496 4.270640 9 H 3.433336 2.158416 1.088144 2.166876 3.416486 10 H 3.879507 3.393015 2.158745 1.089517 2.156300 11 H 3.393015 3.879506 3.417303 2.156300 1.089517 12 H 2.158416 3.433335 3.914682 3.416487 2.166876 13 H 2.173797 3.037343 4.331475 4.880835 4.406639 14 H 3.037356 2.173798 3.136181 4.406638 4.880847 15 S 2.535964 2.535968 3.826727 4.767914 4.767908 16 O 3.088901 3.088917 4.092021 4.870480 4.870463 17 O 3.756063 3.756060 5.070486 6.101636 6.101636 18 H 3.346686 2.175423 2.770287 4.114810 4.823025 19 H 2.175425 3.346693 4.528110 4.823042 4.114819 6 7 8 9 10 6 C 0.000000 7 C 2.563571 0.000000 8 C 3.743740 2.633487 0.000000 9 H 3.914682 4.602054 2.829154 0.000000 10 H 3.417303 5.357727 4.708161 2.486965 0.000000 11 H 2.158745 4.708164 5.357721 4.313457 2.482799 12 H 1.088144 2.829156 4.602052 5.002786 4.313457 13 H 3.136191 1.106130 3.088671 5.148621 5.961884 14 H 4.331493 3.088676 1.106130 3.272595 5.263420 15 S 3.826716 1.787784 1.787784 4.353119 5.770184 16 O 4.091986 2.639255 2.639266 4.586530 5.777900 17 O 5.070489 2.673689 2.673679 5.480774 7.104822 18 H 4.528095 3.629729 1.105462 2.651409 4.837873 19 H 2.770287 1.105462 3.629731 5.453140 5.888473 11 12 13 14 15 11 H 0.000000 12 H 2.486965 0.000000 13 H 5.263426 3.272618 0.000000 14 H 5.961898 5.148646 3.157935 0.000000 15 S 5.770174 4.353103 2.444461 2.444459 0.000000 16 O 5.777872 4.586475 3.579149 3.579156 1.445290 17 O 7.104822 5.480778 2.830133 2.830115 1.443476 18 H 5.888453 5.453123 4.169363 1.746522 2.449737 19 H 4.837880 2.651401 1.746523 4.169367 2.449736 16 17 18 19 16 O 0.000000 17 O 2.487742 0.000000 18 H 2.863577 3.218904 0.000000 19 H 2.863562 3.218915 4.538809 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4668663 0.7199030 0.6428156 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4506807786 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000355 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.928707342919E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.35D-04 Max=7.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.81D-06 Max=8.40D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.13D-08 Max=9.41D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.49D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.79D-09 Max=3.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000217708 0.000003226 0.001134955 2 6 0.000217676 -0.000003436 0.001135070 3 6 0.000514839 -0.000043202 -0.000138160 4 6 0.000894485 0.000011693 -0.001635826 5 6 0.000894562 -0.000011409 -0.001636120 6 6 0.000514908 0.000043219 -0.000138632 7 6 0.000238977 -0.000157091 0.001610233 8 6 0.000238939 0.000156755 0.001610156 9 1 0.000042718 -0.000003645 -0.000012347 10 1 0.000088670 -0.000004444 -0.000243680 11 1 0.000088676 0.000004491 -0.000243729 12 1 0.000042726 0.000003647 -0.000012419 13 1 0.000044689 -0.000103037 0.000162912 14 1 0.000044695 0.000102994 0.000162921 15 16 -0.001230371 0.000000013 0.000217028 16 8 -0.003601922 0.000000370 0.000258371 17 8 0.000690691 -0.000000103 -0.002645672 18 1 0.000028663 -0.000038412 0.000207457 19 1 0.000028671 0.000038372 0.000207482 ------------------------------------------------------------------- Cartesian Forces: Max 0.003601922 RMS 0.000815761 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 = 0.004071488 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.25562 # 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 0.698045 -0.712361 -0.375795 2 6 0 0.698010 0.712484 -0.375640 3 6 0 1.869758 1.413201 -0.115804 4 6 0 3.041493 0.697380 0.178174 5 6 0 3.041525 -0.697257 0.178037 6 6 0 1.869825 -1.413074 -0.116092 7 6 0 -0.662016 -1.317666 -0.505681 8 6 0 -0.662084 1.317749 -0.505370 9 1 0 1.876539 2.501324 -0.111281 10 1 0 3.954319 1.241502 0.418423 11 1 0 3.954375 -1.241384 0.418183 12 1 0 1.876659 -2.501198 -0.111791 13 1 0 -0.907985 -1.586804 -1.550133 14 1 0 -0.908077 1.587126 -1.549755 15 16 0 -1.683300 -0.000061 0.139207 16 8 0 -1.596029 -0.000239 1.581830 17 8 0 -2.986920 -0.000013 -0.480972 18 1 0 -0.761634 2.267155 0.052353 19 1 0 -0.761523 -2.267212 0.051812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424844 0.000000 3 C 2.441007 1.389789 0.000000 4 C 2.790340 2.408081 1.404203 0.000000 5 C 2.408081 2.790339 2.431751 1.394637 0.000000 6 C 1.389789 2.441007 2.826275 2.431751 1.404203 7 C 1.494333 2.447057 3.744264 4.271305 3.816883 8 C 2.447057 1.494332 2.563415 3.816880 4.271301 9 H 3.433159 2.158418 1.088153 2.166822 3.416404 10 H 3.879650 3.393221 2.158767 1.089514 2.156331 11 H 3.393221 3.879648 3.417250 2.156331 1.089514 12 H 2.158418 3.433159 3.914407 3.416404 2.166822 13 H 2.173259 3.040621 4.332803 4.878824 4.401874 14 H 3.040633 2.173260 3.130947 4.401874 4.878835 15 S 2.538386 2.538390 3.832305 4.776151 4.776146 16 O 3.098740 3.098754 4.109921 4.895256 4.895240 17 O 3.754660 3.754657 5.071276 6.104310 6.104309 18 H 3.345369 2.175027 2.771595 4.116285 4.823646 19 H 2.175029 3.345375 4.527380 4.823661 4.116293 6 7 8 9 10 6 C 0.000000 7 C 2.563416 0.000000 8 C 3.744262 2.635415 0.000000 9 H 3.914407 4.602661 2.828562 0.000000 10 H 3.417250 5.358531 4.708544 2.486947 0.000000 11 H 2.158767 4.708546 5.358526 4.313421 2.482887 12 H 1.088154 2.828563 4.602659 5.002522 4.313421 13 H 3.130956 1.106263 3.096518 5.151374 5.959575 14 H 4.332821 3.096523 1.106263 3.264820 5.257003 15 S 3.832295 1.787452 1.787452 4.357996 5.779463 16 O 4.109889 2.639260 2.639270 4.602517 5.805325 17 O 5.071278 2.672452 2.672443 5.481477 7.108521 18 H 4.527366 3.629362 1.105594 2.653595 4.840061 19 H 2.771595 1.105594 3.629364 5.452055 5.889367 11 12 13 14 15 11 H 0.000000 12 H 2.486947 0.000000 13 H 5.257008 3.264841 0.000000 14 H 5.959588 5.151397 3.173930 0.000000 15 S 5.779455 4.357981 2.443918 2.443916 0.000000 16 O 5.805300 4.602468 3.577679 3.577685 1.445260 17 O 7.108520 5.481480 2.825417 2.825402 1.443622 18 H 5.889349 5.452039 4.176408 1.746606 2.448935 19 H 4.840067 2.653586 1.746607 4.176412 2.448935 16 17 18 19 16 O 0.000000 17 O 2.487917 0.000000 18 H 2.859474 3.221239 0.000000 19 H 2.859462 3.221248 4.534367 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4698843 0.7180740 0.6410261 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3495355678 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000348 0.000000 0.000204 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.932826256653E-01 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.36D-04 Max=7.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.61D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.87D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.76D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.09D-08 Max=8.93D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.43D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.75D-09 Max=3.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000212589 0.000003032 0.001092855 2 6 0.000212559 -0.000003250 0.001092956 3 6 0.000491989 -0.000042337 -0.000141305 4 6 0.000844403 0.000011823 -0.001584078 5 6 0.000844476 -0.000011526 -0.001584354 6 6 0.000492062 0.000042359 -0.000141738 7 6 0.000231978 -0.000153139 0.001575312 8 6 0.000231945 0.000152792 0.001575226 9 1 0.000040818 -0.000003574 -0.000012819 10 1 0.000082794 -0.000004371 -0.000235361 11 1 0.000082800 0.000004419 -0.000235407 12 1 0.000040827 0.000003576 -0.000012886 13 1 0.000042604 -0.000100988 0.000161010 14 1 0.000042608 0.000100943 0.000161016 15 16 -0.001169463 0.000000006 0.000218314 16 8 -0.003498505 0.000000311 0.000224805 17 8 0.000716863 -0.000000037 -0.002559769 18 1 0.000028323 -0.000039073 0.000203097 19 1 0.000028330 0.000039034 0.000203125 ------------------------------------------------------------------- Cartesian Forces: Max 0.003498505 RMS 0.000790662 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 = 0.004215845 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.49992 # 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 0.699299 -0.712276 -0.368746 2 6 0 0.699263 0.712398 -0.368590 3 6 0 1.872881 1.413059 -0.116758 4 6 0 3.046972 0.697387 0.167917 5 6 0 3.047004 -0.697261 0.167777 6 6 0 1.872950 -1.412932 -0.117049 7 6 0 -0.660458 -1.318634 -0.495406 8 6 0 -0.660526 1.318715 -0.495095 9 1 0 1.879651 2.501192 -0.112306 10 1 0 3.961737 1.241547 0.400565 11 1 0 3.961794 -1.241426 0.400321 12 1 0 1.879773 -2.501066 -0.112821 13 1 0 -0.904885 -1.594906 -1.538497 14 1 0 -0.904977 1.595224 -1.538118 15 16 0 -1.686042 -0.000061 0.139705 16 8 0 -1.613057 -0.000237 1.583095 17 8 0 -2.983531 -0.000013 -0.493527 18 1 0 -0.759452 2.264839 0.068546 19 1 0 -0.759341 -2.264898 0.068008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424674 0.000000 3 C 2.440870 1.389866 0.000000 4 C 2.790470 2.408278 1.404177 0.000000 5 C 2.408278 2.790469 2.431661 1.394648 0.000000 6 C 1.389866 2.440869 2.825991 2.431661 1.404177 7 C 1.494206 2.447450 3.744774 4.271928 3.817223 8 C 2.447450 1.494205 2.563239 3.817221 4.271925 9 H 3.432983 2.158422 1.088163 2.166766 3.416323 10 H 3.879790 3.393426 2.158786 1.089510 2.156364 11 H 3.393426 3.879789 3.417194 2.156364 1.089510 12 H 2.158422 3.432983 3.914133 3.416323 2.166766 13 H 2.172731 3.043948 4.334187 4.876846 4.397109 14 H 3.043960 2.172732 3.125691 4.397109 4.876856 15 S 2.540791 2.540795 3.837788 4.784208 4.784203 16 O 3.108644 3.108657 4.127793 4.919886 4.919872 17 O 3.753149 3.753146 5.071831 6.106622 6.106622 18 H 3.344009 2.174629 2.772913 4.117723 4.824209 19 H 2.174630 3.344015 4.526599 4.824223 4.117730 6 7 8 9 10 6 C 0.000000 7 C 2.563240 0.000000 8 C 3.744772 2.637349 0.000000 9 H 3.914133 4.603259 2.827947 0.000000 10 H 3.417195 5.359289 4.708873 2.486931 0.000000 11 H 2.158786 4.708875 5.359285 4.313385 2.482973 12 H 1.088163 2.827947 4.603257 5.002258 4.313386 13 H 3.125699 1.106395 3.104446 5.154191 5.957302 14 H 4.334204 3.104450 1.106395 3.256973 5.250570 15 S 3.837779 1.787127 1.787127 4.362791 5.788527 16 O 4.127765 2.639276 2.639285 4.618500 5.832559 17 O 5.071832 2.671223 2.671216 5.481961 7.111795 18 H 4.526587 3.628929 1.105725 2.655831 4.842210 19 H 2.772913 1.105725 3.628930 5.450909 5.890190 11 12 13 14 15 11 H 0.000000 12 H 2.486930 0.000000 13 H 5.250575 3.256992 0.000000 14 H 5.957314 5.154211 3.190130 0.000000 15 S 5.788519 4.362777 2.443378 2.443376 0.000000 16 O 5.832536 4.618456 3.576145 3.576150 1.445234 17 O 7.111794 5.481964 2.820712 2.820698 1.443767 18 H 5.890173 5.450894 4.183464 1.746692 2.448143 19 H 4.842215 2.655822 1.746692 4.183467 2.448143 16 17 18 19 16 O 0.000000 17 O 2.488083 0.000000 18 H 2.855358 3.223663 0.000000 19 H 2.855348 3.223671 4.529737 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4727936 0.7162854 0.6392784 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2503619144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000342 0.000000 0.000212 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936819672187E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.38D-04 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.86D-05 Max=4.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.70D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.06D-08 Max=8.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.38D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.71D-09 Max=3.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000207178 0.000002823 0.001052376 2 6 0.000207149 -0.000003045 0.001052465 3 6 0.000469551 -0.000041479 -0.000143354 4 6 0.000796342 0.000011952 -0.001533572 5 6 0.000796413 -0.000011647 -0.001533826 6 6 0.000469622 0.000041505 -0.000143750 7 6 0.000224902 -0.000149181 0.001540077 8 6 0.000224872 0.000148829 0.001539984 9 1 0.000038937 -0.000003503 -0.000013140 10 1 0.000077182 -0.000004307 -0.000227310 11 1 0.000077188 0.000004356 -0.000227352 12 1 0.000038946 0.000003506 -0.000013200 13 1 0.000040638 -0.000098880 0.000159040 14 1 0.000040642 0.000098833 0.000159045 15 16 -0.001110888 0.000000000 0.000218053 16 8 -0.003394716 0.000000261 0.000191723 17 8 0.000740181 0.000000016 -0.002474585 18 1 0.000027927 -0.000039712 0.000198649 19 1 0.000027933 0.000039675 0.000198677 ------------------------------------------------------------------- Cartesian Forces: Max 0.003394716 RMS 0.000765925 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 = 0.004372244 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.74423 # 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 0.700556 -0.712191 -0.361740 2 6 0 0.700520 0.712311 -0.361584 3 6 0 1.875955 1.412918 -0.117753 4 6 0 3.052305 0.697395 0.157671 5 6 0 3.052338 -0.697267 0.157530 6 6 0 1.876024 -1.412791 -0.118047 7 6 0 -0.658898 -1.319606 -0.485043 8 6 0 -0.658967 1.319684 -0.484734 9 1 0 1.882713 2.501061 -0.113384 10 1 0 3.968934 1.241591 0.382765 11 1 0 3.968992 -1.241466 0.382518 12 1 0 1.882835 -2.500934 -0.113904 13 1 0 -0.901846 -1.603108 -1.526679 14 1 0 -0.901938 1.603423 -1.526300 15 16 0 -1.688722 -0.000061 0.140216 16 8 0 -1.630102 -0.000236 1.584238 17 8 0 -2.979925 -0.000012 -0.506056 18 1 0 -0.757238 2.262426 0.084915 19 1 0 -0.757125 -2.262489 0.084379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424502 0.000000 3 C 2.440733 1.389946 0.000000 4 C 2.790599 2.408473 1.404148 0.000000 5 C 2.408473 2.790599 2.431571 1.394662 0.000000 6 C 1.389946 2.440733 2.825708 2.431572 1.404148 7 C 1.494079 2.447845 3.745273 4.272517 3.817523 8 C 2.447845 1.494079 2.563044 3.817521 4.272514 9 H 3.432807 2.158427 1.088173 2.166709 3.416244 10 H 3.879929 3.393630 2.158803 1.089507 2.156398 11 H 3.393630 3.879928 3.417137 2.156398 1.089507 12 H 2.158427 3.432806 3.913860 3.416244 2.166709 13 H 2.172213 3.047325 4.335627 4.874901 4.392344 14 H 3.047335 2.172214 3.120414 4.392343 4.874911 15 S 2.543175 2.543178 3.843173 4.792086 4.792082 16 O 3.118602 3.118612 4.145625 4.944362 4.944350 17 O 3.751528 3.751526 5.072151 6.108576 6.108576 18 H 3.342606 2.174230 2.774246 4.119130 4.824720 19 H 2.174231 3.342611 4.525769 4.824733 4.119136 6 7 8 9 10 6 C 0.000000 7 C 2.563045 0.000000 8 C 3.745271 2.639290 0.000000 9 H 3.913860 4.603847 2.827311 0.000000 10 H 3.417138 5.360005 4.709153 2.486915 0.000000 11 H 2.158803 4.709154 5.360001 4.313350 2.483058 12 H 1.088173 2.827311 4.603845 5.001995 4.313350 13 H 3.120421 1.106527 3.112451 5.157070 5.955064 14 H 4.335642 3.112456 1.106527 3.249055 5.244124 15 S 3.843165 1.786808 1.786809 4.367501 5.797379 16 O 4.145600 2.639299 2.639306 4.634466 5.859597 17 O 5.072152 2.670006 2.670000 5.482226 7.114648 18 H 4.525757 3.628426 1.105857 2.658121 4.844328 19 H 2.774245 1.105857 3.628428 5.449703 5.890947 11 12 13 14 15 11 H 0.000000 12 H 2.486915 0.000000 13 H 5.244128 3.249073 0.000000 14 H 5.955076 5.157089 3.206531 0.000000 15 S 5.797372 4.367489 2.442841 2.442840 0.000000 16 O 5.859576 4.634426 3.574543 3.574548 1.445211 17 O 7.114648 5.482228 2.816025 2.816014 1.443908 18 H 5.890932 5.449689 4.190525 1.746779 2.447360 19 H 4.844333 2.658113 1.746779 4.190529 2.447360 16 17 18 19 16 O 0.000000 17 O 2.488242 0.000000 18 H 2.851228 3.226176 0.000000 19 H 2.851220 3.226182 4.524916 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4755986 0.7145372 0.6375722 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1531936515 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000335 0.000000 0.000220 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.940689522080E-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=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.85D-05 Max=4.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.65D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=7.03D-08 Max=7.94D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.32D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=3.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000201620 0.000002479 0.001013342 2 6 0.000201594 -0.000002701 0.001013419 3 6 0.000447450 -0.000040629 -0.000144544 4 6 0.000750290 0.000011967 -0.001484161 5 6 0.000750356 -0.000011658 -0.001484395 6 6 0.000447519 0.000040658 -0.000144904 7 6 0.000217785 -0.000145167 0.001504548 8 6 0.000217760 0.000144813 0.001504454 9 1 0.000037085 -0.000003434 -0.000013339 10 1 0.000071821 -0.000004251 -0.000219497 11 1 0.000071826 0.000004300 -0.000219537 12 1 0.000037094 0.000003437 -0.000013394 13 1 0.000038778 -0.000096708 0.000157004 14 1 0.000038781 0.000096661 0.000157008 15 16 -0.001054543 -0.000000005 0.000216598 16 8 -0.003290991 0.000000219 0.000159360 17 8 0.000760799 0.000000056 -0.002390210 18 1 0.000027484 -0.000040326 0.000194110 19 1 0.000027491 0.000040289 0.000194139 ------------------------------------------------------------------- Cartesian Forces: Max 0.003290991 RMS 0.000741562 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 = 0.004540973 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.98853 # 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 0.701815 -0.712105 -0.354776 2 6 0 0.701779 0.712224 -0.354619 3 6 0 1.878976 1.412777 -0.118785 4 6 0 3.057495 0.697404 0.147435 5 6 0 3.057529 -0.697275 0.147293 6 6 0 1.879045 -1.412650 -0.119081 7 6 0 -0.657338 -1.320579 -0.474595 8 6 0 -0.657406 1.320655 -0.474286 9 1 0 1.885721 2.500930 -0.114510 10 1 0 3.975912 1.241635 0.365017 11 1 0 3.975971 -1.241506 0.364767 12 1 0 1.885844 -2.500803 -0.115034 13 1 0 -0.898865 -1.611408 -1.514680 14 1 0 -0.898956 1.611720 -1.514300 15 16 0 -1.691342 -0.000061 0.140739 16 8 0 -1.647157 -0.000235 1.585255 17 8 0 -2.976102 -0.000012 -0.518553 18 1 0 -0.754992 2.259915 0.101455 19 1 0 -0.754880 -2.259982 0.100921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424329 0.000000 3 C 2.440599 1.390030 0.000000 4 C 2.790728 2.408667 1.404115 0.000000 5 C 2.408667 2.790727 2.431481 1.394679 0.000000 6 C 1.390030 2.440599 2.825427 2.431482 1.404115 7 C 1.493952 2.448240 3.745761 4.273074 3.817785 8 C 2.448240 1.493952 2.562831 3.817784 4.273072 9 H 3.432631 2.158435 1.088182 2.166651 3.416165 10 H 3.880066 3.393833 2.158819 1.089504 2.156433 11 H 3.393833 3.880066 3.417079 2.156433 1.089504 12 H 2.158435 3.432631 3.913588 3.416165 2.166651 13 H 2.171705 3.050749 4.337121 4.872990 4.387579 14 H 3.050759 2.171706 3.115116 4.387579 4.872999 15 S 2.545534 2.545537 3.848459 4.799787 4.799784 16 O 3.128602 3.128611 4.163408 4.968679 4.968668 17 O 3.749797 3.749795 5.072235 6.110174 6.110174 18 H 3.341159 2.173830 2.775597 4.120512 4.825183 19 H 2.173831 3.341164 4.524889 4.825194 4.120517 6 7 8 9 10 6 C 0.000000 7 C 2.562831 0.000000 8 C 3.745759 2.641234 0.000000 9 H 3.913588 4.604426 2.826656 0.000000 10 H 3.417079 5.360680 4.709386 2.486900 0.000000 11 H 2.158819 4.709387 5.360678 4.313314 2.483141 12 H 1.088182 2.826656 4.604425 5.001733 4.313314 13 H 3.115122 1.106659 3.120532 5.160012 5.952863 14 H 4.337135 3.120536 1.106659 3.241070 5.237666 15 S 3.848451 1.786497 1.786497 4.372126 5.806021 16 O 4.163385 2.639325 2.639331 4.650403 5.886436 17 O 5.072236 2.668801 2.668796 5.482270 7.117084 18 H 4.524878 3.627852 1.105989 2.660469 4.846423 19 H 2.775596 1.105989 3.627854 5.448436 5.891643 11 12 13 14 15 11 H 0.000000 12 H 2.486900 0.000000 13 H 5.237669 3.241086 0.000000 14 H 5.952874 5.160029 3.223128 0.000000 15 S 5.806015 4.372115 2.442309 2.442308 0.000000 16 O 5.886417 4.650367 3.572872 3.572876 1.445192 17 O 7.117084 5.482272 2.811367 2.811357 1.444048 18 H 5.891629 5.448424 4.197587 1.746868 2.446587 19 H 4.846427 2.660461 1.746868 4.197591 2.446587 16 17 18 19 16 O 0.000000 17 O 2.488394 0.000000 18 H 2.847086 3.228778 0.000000 19 H 2.847079 3.228783 4.519897 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4783030 0.7128293 0.6359070 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0580545807 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000329 0.000000 0.000227 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.944437738742E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.41D-04 Max=7.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.60D-06 Max=8.20D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.99D-08 Max=7.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.26D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000195904 0.000002132 0.000975580 2 6 0.000195880 -0.000002352 0.000975649 3 6 0.000425879 -0.000039787 -0.000145000 4 6 0.000706095 0.000011997 -0.001435778 5 6 0.000706156 -0.000011688 -0.001435993 6 6 0.000425943 0.000039819 -0.000145326 7 6 0.000210663 -0.000141088 0.001468771 8 6 0.000210641 0.000140737 0.001468680 9 1 0.000035268 -0.000003366 -0.000013441 10 1 0.000066697 -0.000004199 -0.000211896 11 1 0.000066702 0.000004248 -0.000211931 12 1 0.000035277 0.000003369 -0.000013490 13 1 0.000037012 -0.000094466 0.000154901 14 1 0.000037014 0.000094419 0.000154905 15 16 -0.001000345 -0.000000010 0.000214212 16 8 -0.003187657 0.000000184 0.000127899 17 8 0.000778860 0.000000088 -0.002306737 18 1 0.000027003 -0.000040909 0.000189484 19 1 0.000027009 0.000040874 0.000189513 ------------------------------------------------------------------- Cartesian Forces: Max 0.003187657 RMS 0.000717585 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 = 0.004722518 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.23283 # 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 0.703076 -0.712019 -0.347850 2 6 0 0.703040 0.712136 -0.347693 3 6 0 1.881943 1.412637 -0.119851 4 6 0 3.062543 0.697415 0.137209 5 6 0 3.062577 -0.697283 0.137065 6 6 0 1.882013 -1.412510 -0.120149 7 6 0 -0.655776 -1.321554 -0.464063 8 6 0 -0.655845 1.321627 -0.463755 9 1 0 1.888673 2.500800 -0.115678 10 1 0 3.982675 1.241678 0.347320 11 1 0 3.982735 -1.241545 0.347067 12 1 0 1.888797 -2.500673 -0.116206 13 1 0 -0.895940 -1.619804 -1.502500 14 1 0 -0.896031 1.620111 -1.502119 15 16 0 -1.693903 -0.000061 0.141272 16 8 0 -1.664216 -0.000234 1.586143 17 8 0 -2.972065 -0.000012 -0.531015 18 1 0 -0.752719 2.257303 0.118162 19 1 0 -0.752606 -2.257373 0.117631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424155 0.000000 3 C 2.440466 1.390117 0.000000 4 C 2.790855 2.408859 1.404080 0.000000 5 C 2.408859 2.790854 2.431392 1.394697 0.000000 6 C 1.390117 2.440466 2.825147 2.431392 1.404080 7 C 1.493827 2.448636 3.746238 4.273601 3.818012 8 C 2.448636 1.493827 2.562600 3.818011 4.273599 9 H 3.432456 2.158443 1.088192 2.166592 3.416089 10 H 3.880202 3.394034 2.158832 1.089501 2.156468 11 H 3.394034 3.880201 3.417020 2.156468 1.089501 12 H 2.158443 3.432456 3.913318 3.416089 2.166592 13 H 2.171207 3.054220 4.338669 4.871112 4.382816 14 H 3.054229 2.171208 3.109799 4.382816 4.871121 15 S 2.547868 2.547871 3.853644 4.807314 4.807310 16 O 3.138636 3.138645 4.181131 4.992832 4.992821 17 O 3.747955 3.747953 5.072083 6.111417 6.111417 18 H 3.339668 2.173429 2.776968 4.121873 4.825600 19 H 2.173431 3.339673 4.523960 4.825610 4.121878 6 7 8 9 10 6 C 0.000000 7 C 2.562601 0.000000 8 C 3.746237 2.643182 0.000000 9 H 3.913318 4.604996 2.825983 0.000000 10 H 3.417020 5.361318 4.709576 2.486886 0.000000 11 H 2.158832 4.709578 5.361316 4.313278 2.483222 12 H 1.088192 2.825983 4.604995 5.001473 4.313278 13 H 3.109804 1.106789 3.128683 5.163015 5.950697 14 H 4.338682 3.128686 1.106789 3.233019 5.231196 15 S 3.853638 1.786191 1.786192 4.376663 5.814457 16 O 4.181111 2.639352 2.639357 4.666303 5.913071 17 O 5.072084 2.667611 2.667607 5.482093 7.119107 18 H 4.523951 3.627203 1.106120 2.662879 4.848502 19 H 2.776967 1.106120 3.627205 5.447109 5.892283 11 12 13 14 15 11 H 0.000000 12 H 2.486886 0.000000 13 H 5.231199 3.233033 0.000000 14 H 5.950708 5.163031 3.239916 0.000000 15 S 5.814452 4.376653 2.441781 2.441780 0.000000 16 O 5.913054 4.666271 3.571129 3.571132 1.445176 17 O 7.119106 5.482094 2.806743 2.806734 1.444184 18 H 5.892271 5.447098 4.204642 1.746958 2.445824 19 H 4.848505 2.662872 1.746958 4.204646 2.445824 16 17 18 19 16 O 0.000000 17 O 2.488539 0.000000 18 H 2.842933 3.231470 0.000000 19 H 2.842927 3.231474 4.514676 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4809101 0.7111617 0.6342824 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9649628573 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000322 0.000000 0.000235 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.948066257023E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.42D-04 Max=7.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.58D-06 Max=8.14D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.96D-08 Max=7.02D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.56D-09 Max=3.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190104 0.000001740 0.000938980 2 6 0.000190082 -0.000001955 0.000939040 3 6 0.000404801 -0.000038952 -0.000144869 4 6 0.000663719 0.000011981 -0.001388337 5 6 0.000663774 -0.000011674 -0.001388533 6 6 0.000404861 0.000038985 -0.000145162 7 6 0.000203559 -0.000136947 0.001432782 8 6 0.000203539 0.000136601 0.001432694 9 1 0.000033493 -0.000003299 -0.000013464 10 1 0.000061803 -0.000004153 -0.000204489 11 1 0.000061807 0.000004201 -0.000204522 12 1 0.000033502 0.000003302 -0.000013511 13 1 0.000035334 -0.000092161 0.000152734 14 1 0.000035335 0.000092114 0.000152737 15 16 -0.000948187 -0.000000013 0.000211136 16 8 -0.003084959 0.000000153 0.000097481 17 8 0.000794450 0.000000112 -0.002224282 18 1 0.000026490 -0.000041460 0.000184778 19 1 0.000026495 0.000041426 0.000184806 ------------------------------------------------------------------- Cartesian Forces: Max 0.003084959 RMS 0.000693999 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 = 0.004915922 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.47713 # 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 0.704337 -0.711933 -0.340962 2 6 0 0.704300 0.712048 -0.340805 3 6 0 1.884854 1.412499 -0.120949 4 6 0 3.067449 0.697426 0.126992 5 6 0 3.067483 -0.697292 0.126846 6 6 0 1.884925 -1.412371 -0.121250 7 6 0 -0.654216 -1.322529 -0.453448 8 6 0 -0.654285 1.322600 -0.453140 9 1 0 1.891569 2.500671 -0.116885 10 1 0 3.989226 1.241719 0.329668 11 1 0 3.989287 -1.241582 0.329412 12 1 0 1.891694 -2.500544 -0.117417 13 1 0 -0.893069 -1.628292 -1.490139 14 1 0 -0.893160 1.628595 -1.489757 15 16 0 -1.696404 -0.000061 0.141813 16 8 0 -1.681274 -0.000233 1.586897 17 8 0 -2.967814 -0.000011 -0.543440 18 1 0 -0.750419 2.254587 0.135033 19 1 0 -0.750306 -2.254660 0.134505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423981 0.000000 3 C 2.440335 1.390207 0.000000 4 C 2.790981 2.409050 1.404042 0.000000 5 C 2.409050 2.790980 2.431302 1.394718 0.000000 6 C 1.390207 2.440335 2.824870 2.431302 1.404042 7 C 1.493702 2.449032 3.746706 4.274098 3.818207 8 C 2.449032 1.493702 2.562354 3.818206 4.274097 9 H 3.432281 2.158453 1.088201 2.166532 3.416013 10 H 3.880335 3.394234 2.158843 1.089498 2.156505 11 H 3.394234 3.880335 3.416959 2.156505 1.089498 12 H 2.158453 3.432281 3.913050 3.416013 2.166532 13 H 2.170720 3.057736 4.340270 4.869268 4.378056 14 H 3.057744 2.170721 3.104464 4.378056 4.869276 15 S 2.550174 2.550176 3.858728 4.814665 4.814662 16 O 3.148697 3.148705 4.198788 5.016814 5.016805 17 O 3.746001 3.745999 5.071693 6.112307 6.112307 18 H 3.338132 2.173029 2.778364 4.123219 4.825975 19 H 2.173030 3.338137 4.522984 4.825984 4.123223 6 7 8 9 10 6 C 0.000000 7 C 2.562355 0.000000 8 C 3.746705 2.645129 0.000000 9 H 3.913050 4.605557 2.825295 0.000000 10 H 3.416959 5.361921 4.709727 2.486873 0.000000 11 H 2.158843 4.709728 5.361919 4.313243 2.483302 12 H 1.088201 2.825295 4.605556 5.001215 4.313243 13 H 3.104469 1.106918 3.136901 5.166079 5.948568 14 H 4.340281 3.136904 1.106918 3.224905 5.224718 15 S 3.858722 1.785893 1.785893 4.381111 5.822688 16 O 4.198770 2.639380 2.639384 4.682158 5.939499 17 O 5.071694 2.666438 2.666434 5.481693 7.120718 18 H 4.522975 3.626476 1.106251 2.665356 4.850569 19 H 2.778363 1.106251 3.626478 5.445721 5.892871 11 12 13 14 15 11 H 0.000000 12 H 2.486873 0.000000 13 H 5.224720 3.224918 0.000000 14 H 5.948578 5.166093 3.256887 0.000000 15 S 5.822683 4.381102 2.441259 2.441258 0.000000 16 O 5.939484 4.682130 3.569312 3.569315 1.445163 17 O 7.120718 5.481695 2.802161 2.802153 1.444318 18 H 5.892860 5.445711 4.211684 1.747050 2.445071 19 H 4.850572 2.665349 1.747050 4.211687 2.445071 16 17 18 19 16 O 0.000000 17 O 2.488679 0.000000 18 H 2.838770 3.234251 0.000000 19 H 2.838765 3.234254 4.509248 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4834228 0.7095343 0.6326981 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8739301438 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000316 0.000000 0.000243 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.951577014868E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.43D-04 Max=7.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.83D-05 Max=4.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.56D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.93D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000184223 0.000001340 0.000903436 2 6 0.000184205 -0.000001551 0.000903487 3 6 0.000384295 -0.000038125 -0.000144236 4 6 0.000623071 0.000011972 -0.001341800 5 6 0.000623118 -0.000011669 -0.001341979 6 6 0.000384351 0.000038160 -0.000144501 7 6 0.000196484 -0.000132729 0.001396641 8 6 0.000196465 0.000132392 0.001396559 9 1 0.000031762 -0.000003232 -0.000013424 10 1 0.000057127 -0.000004110 -0.000197254 11 1 0.000057131 0.000004157 -0.000197285 12 1 0.000031770 0.000003236 -0.000013463 13 1 0.000033733 -0.000089792 0.000150510 14 1 0.000033733 0.000089748 0.000150514 15 16 -0.000898015 -0.000000016 0.000207484 16 8 -0.002983091 0.000000126 0.000068184 17 8 0.000807730 0.000000129 -0.002142896 18 1 0.000025952 -0.000041979 0.000179998 19 1 0.000025955 0.000041945 0.000180025 ------------------------------------------------------------------- Cartesian Forces: Max 0.002983091 RMS 0.000670812 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 = 0.005124017 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.72143 # 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 0.705596 -0.711846 -0.334109 2 6 0 0.705559 0.711960 -0.333951 3 6 0 1.887709 1.412361 -0.122078 4 6 0 3.072214 0.697439 0.116782 5 6 0 3.072249 -0.697302 0.116636 6 6 0 1.887780 -1.412233 -0.122381 7 6 0 -0.652656 -1.323504 -0.442752 8 6 0 -0.652725 1.323572 -0.442445 9 1 0 1.894406 2.500543 -0.118126 10 1 0 3.995567 1.241760 0.312061 11 1 0 3.995628 -1.241619 0.311803 12 1 0 1.894532 -2.500416 -0.118662 13 1 0 -0.890250 -1.636868 -1.477597 14 1 0 -0.890341 1.637168 -1.477214 15 16 0 -1.698845 -0.000061 0.142361 16 8 0 -1.698328 -0.000233 1.587516 17 8 0 -2.963350 -0.000010 -0.555824 18 1 0 -0.748094 2.251765 0.152064 19 1 0 -0.747980 -2.251842 0.151538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423806 0.000000 3 C 2.440206 1.390299 0.000000 4 C 2.791105 2.409238 1.404001 0.000000 5 C 2.409238 2.791105 2.431213 1.394741 0.000000 6 C 1.390299 2.440206 2.824594 2.431213 1.404002 7 C 1.493578 2.449428 3.747165 4.274569 3.818371 8 C 2.449428 1.493578 2.562094 3.818370 4.274568 9 H 3.432108 2.158464 1.088210 2.166472 3.415940 10 H 3.880467 3.394433 2.158853 1.089495 2.156542 11 H 3.394433 3.880467 3.416897 2.156542 1.089495 12 H 2.158464 3.432108 3.912784 3.415940 2.166472 13 H 2.170243 3.061295 4.341922 4.867459 4.373301 14 H 3.061302 2.170244 3.099112 4.373301 4.867466 15 S 2.552450 2.552452 3.863708 4.821843 4.821841 16 O 3.158779 3.158786 4.216372 5.040622 5.040614 17 O 3.743933 3.743932 5.071065 6.112845 6.112845 18 H 3.336551 2.172630 2.779787 4.124553 4.826311 19 H 2.172631 3.336555 4.521959 4.826319 4.124556 6 7 8 9 10 6 C 0.000000 7 C 2.562094 0.000000 8 C 3.747164 2.647076 0.000000 9 H 3.912784 4.606109 2.824592 0.000000 10 H 3.416897 5.362490 4.709840 2.486860 0.000000 11 H 2.158853 4.709841 5.362488 4.313207 2.483380 12 H 1.088210 2.824592 4.606108 5.000959 4.313207 13 H 3.099117 1.107047 3.145181 5.169202 5.946477 14 H 4.341933 3.145184 1.107047 3.216731 5.218233 15 S 3.863703 1.785601 1.785601 4.385468 5.830716 16 O 4.216356 2.639406 2.639410 4.697960 5.965716 17 O 5.071066 2.665282 2.665279 5.481071 7.121920 18 H 4.521951 3.625668 1.106381 2.667902 4.852632 19 H 2.779786 1.106381 3.625669 5.444272 5.893409 11 12 13 14 15 11 H 0.000000 12 H 2.486860 0.000000 13 H 5.218235 3.216742 0.000000 14 H 5.946486 5.169215 3.274036 0.000000 15 S 5.830712 4.385461 2.440743 2.440743 0.000000 16 O 5.965703 4.697935 3.567419 3.567421 1.445155 17 O 7.121920 5.481072 2.797626 2.797620 1.444449 18 H 5.893399 5.444262 4.218705 1.747144 2.444329 19 H 4.852634 2.667896 1.747144 4.218708 2.444329 16 17 18 19 16 O 0.000000 17 O 2.488812 0.000000 18 H 2.834601 3.237121 0.000000 19 H 2.834597 3.237124 4.503608 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4858436 0.7079469 0.6311538 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7849671674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000310 0.000000 0.000250 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.954971954555E-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=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000178270 0.000000987 0.000868873 2 6 0.000178250 -0.000001192 0.000868920 3 6 0.000364424 -0.000037308 -0.000143180 4 6 0.000584065 0.000012009 -0.001296124 5 6 0.000584111 -0.000011711 -0.001296287 6 6 0.000364471 0.000037343 -0.000143414 7 6 0.000189466 -0.000128471 0.001360383 8 6 0.000189450 0.000128140 0.001360311 9 1 0.000030078 -0.000003167 -0.000013331 10 1 0.000052665 -0.000004069 -0.000190189 11 1 0.000052667 0.000004115 -0.000190215 12 1 0.000030085 0.000003170 -0.000013366 13 1 0.000032203 -0.000087365 0.000148230 14 1 0.000032204 0.000087320 0.000148234 15 16 -0.000849768 -0.000000018 0.000203396 16 8 -0.002882197 0.000000105 0.000040102 17 8 0.000818771 0.000000141 -0.002062674 18 1 0.000025391 -0.000042461 0.000175152 19 1 0.000025394 0.000042429 0.000175180 ------------------------------------------------------------------- Cartesian Forces: Max 0.002882197 RMS 0.000648027 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 = 0.005345725 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.96574 # 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 0.706853 -0.711760 -0.327291 2 6 0 0.706816 0.711872 -0.327132 3 6 0 1.890507 1.412225 -0.123235 4 6 0 3.076840 0.697452 0.106581 5 6 0 3.076874 -0.697313 0.106433 6 6 0 1.890578 -1.412097 -0.123540 7 6 0 -0.651097 -1.324477 -0.431976 8 6 0 -0.651166 1.324542 -0.431669 9 1 0 1.897183 2.500417 -0.119400 10 1 0 4.001700 1.241800 0.294498 11 1 0 4.001761 -1.241656 0.294237 12 1 0 1.897310 -2.500289 -0.119939 13 1 0 -0.887483 -1.645530 -1.464875 14 1 0 -0.887574 1.645826 -1.464491 15 16 0 -1.701228 -0.000061 0.142916 16 8 0 -1.715372 -0.000232 1.587996 17 8 0 -2.958674 -0.000009 -0.568163 18 1 0 -0.745746 2.248835 0.169250 19 1 0 -0.745632 -2.248916 0.168726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423632 0.000000 3 C 2.440079 1.390393 0.000000 4 C 2.791229 2.409424 1.403959 0.000000 5 C 2.409424 2.791229 2.431125 1.394766 0.000000 6 C 1.390393 2.440079 2.824322 2.431125 1.403959 7 C 1.493456 2.449824 3.747614 4.275015 3.818506 8 C 2.449824 1.493456 2.561820 3.818505 4.275014 9 H 3.431936 2.158476 1.088219 2.166411 3.415867 10 H 3.880597 3.394629 2.158861 1.089493 2.156579 11 H 3.394629 3.880597 3.416835 2.156579 1.089493 12 H 2.158476 3.431936 3.912521 3.415867 2.166411 13 H 2.169777 3.064897 4.343626 4.865685 4.368553 14 H 3.064903 2.169777 3.093747 4.368553 4.865691 15 S 2.554694 2.554696 3.868585 4.828848 4.828846 16 O 3.168875 3.168881 4.233877 5.064252 5.064245 17 O 3.741750 3.741749 5.070199 6.113031 6.113031 18 H 3.334924 2.172231 2.781240 4.125879 4.826610 19 H 2.172232 3.334928 4.520887 4.826617 4.125882 6 7 8 9 10 6 C 0.000000 7 C 2.561820 0.000000 8 C 3.747613 2.649019 0.000000 9 H 3.912521 4.606653 2.823876 0.000000 10 H 3.416835 5.363027 4.709918 2.486848 0.000000 11 H 2.158861 4.709919 5.363026 4.313171 2.483456 12 H 1.088219 2.823876 4.606652 5.000705 4.313171 13 H 3.093751 1.107174 3.153520 5.172383 5.944424 14 H 4.343636 3.153523 1.107174 3.208500 5.211744 15 S 3.868581 1.785316 1.785316 4.389734 5.838543 16 O 4.233863 2.639430 2.639434 4.713704 5.991719 17 O 5.070200 2.664146 2.664143 5.480225 7.122715 18 H 4.520880 3.624775 1.106511 2.670522 4.854694 19 H 2.781239 1.106511 3.624776 5.442761 5.893902 11 12 13 14 15 11 H 0.000000 12 H 2.486848 0.000000 13 H 5.211746 3.208510 0.000000 14 H 5.944432 5.172394 3.291356 0.000000 15 S 5.838539 4.389727 2.440233 2.440233 0.000000 16 O 5.991708 4.713682 3.565449 3.565451 1.445149 17 O 7.122715 5.480226 2.793145 2.793140 1.444577 18 H 5.893893 5.442752 4.225699 1.747240 2.443599 19 H 4.854695 2.670516 1.747240 4.225702 2.443599 16 17 18 19 16 O 0.000000 17 O 2.488940 0.000000 18 H 2.830428 3.240081 0.000000 19 H 2.830424 3.240083 4.497751 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4881748 0.7063994 0.6296491 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6980810397 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000303 0.000000 0.000258 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.958253021024E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.46D-04 Max=7.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.81D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.51D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.87D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.52D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172348 0.000000521 0.000835254 2 6 0.000172331 -0.000000718 0.000835294 3 6 0.000345014 -0.000036497 -0.000141798 4 6 0.000546748 0.000011935 -0.001251264 5 6 0.000546786 -0.000011643 -0.001251407 6 6 0.000345056 0.000036533 -0.000142007 7 6 0.000182507 -0.000124158 0.001324060 8 6 0.000182494 0.000123837 0.001323992 9 1 0.000028443 -0.000003102 -0.000013198 10 1 0.000048405 -0.000004032 -0.000183280 11 1 0.000048407 0.000004076 -0.000183304 12 1 0.000028449 0.000003105 -0.000013230 13 1 0.000030741 -0.000084884 0.000145900 14 1 0.000030741 0.000084841 0.000145904 15 16 -0.000803383 -0.000000022 0.000198959 16 8 -0.002782397 0.000000087 0.000013267 17 8 0.000827681 0.000000150 -0.001983667 18 1 0.000024813 -0.000042908 0.000170250 19 1 0.000024816 0.000042877 0.000170274 ------------------------------------------------------------------- Cartesian Forces: Max 0.002782397 RMS 0.000625646 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 = 0.005582670 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.21004 # 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 0.708107 -0.711673 -0.320506 2 6 0 0.708070 0.711784 -0.320347 3 6 0 1.893246 1.412090 -0.124420 4 6 0 3.081325 0.697466 0.096388 5 6 0 3.081360 -0.697325 0.096239 6 6 0 1.893318 -1.411962 -0.124726 7 6 0 -0.649540 -1.325447 -0.421121 8 6 0 -0.649610 1.325510 -0.420815 9 1 0 1.899900 2.500291 -0.120704 10 1 0 4.007627 1.241840 0.276976 11 1 0 4.007689 -1.241691 0.276713 12 1 0 1.900027 -2.500163 -0.121245 13 1 0 -0.884766 -1.654274 -1.451972 14 1 0 -0.884857 1.654565 -1.451588 15 16 0 -1.703551 -0.000061 0.143477 16 8 0 -1.732404 -0.000232 1.588336 17 8 0 -2.953786 -0.000008 -0.580456 18 1 0 -0.743375 2.245794 0.186587 19 1 0 -0.743261 -2.245878 0.186066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423458 0.000000 3 C 2.439954 1.390489 0.000000 4 C 2.791351 2.409609 1.403914 0.000000 5 C 2.409609 2.791351 2.431037 1.394792 0.000000 6 C 1.390488 2.439954 2.824052 2.431037 1.403914 7 C 1.493334 2.450219 3.748053 4.275436 3.818614 8 C 2.450219 1.493334 2.561535 3.818614 4.275435 9 H 3.431765 2.158489 1.088228 2.166350 3.415796 10 H 3.880725 3.394824 2.158867 1.089490 2.156617 11 H 3.394824 3.880725 3.416771 2.156617 1.089490 12 H 2.158489 3.431765 3.912260 3.415796 2.166350 13 H 2.169321 3.068539 4.345380 4.863947 4.363813 14 H 3.068545 2.169322 3.088369 4.363813 4.863953 15 S 2.556906 2.556907 3.873357 4.835680 4.835678 16 O 3.178981 3.178986 4.251297 5.087699 5.087692 17 O 3.739451 3.739451 5.069093 6.112867 6.112868 18 H 3.333251 2.171834 2.782725 4.127201 4.826874 19 H 2.171835 3.333254 4.519768 4.826881 4.127204 6 7 8 9 10 6 C 0.000000 7 C 2.561535 0.000000 8 C 3.748053 2.650957 0.000000 9 H 3.912260 4.607187 2.823150 0.000000 10 H 3.416771 5.363535 4.709964 2.486837 0.000000 11 H 2.158867 4.709965 5.363533 4.313136 2.483530 12 H 1.088228 2.823150 4.607186 5.000454 4.313136 13 H 3.088373 1.107299 3.161913 5.175621 5.942410 14 H 4.345389 3.161916 1.107299 3.200215 5.205254 15 S 3.873353 1.785037 1.785037 4.393907 5.846169 16 O 4.251285 2.639452 2.639455 4.729383 6.017504 17 O 5.069094 2.663029 2.663027 5.479154 7.123106 18 H 4.519762 3.623794 1.106640 2.673219 4.856760 19 H 2.782725 1.106640 3.623795 5.441188 5.894351 11 12 13 14 15 11 H 0.000000 12 H 2.486837 0.000000 13 H 5.205256 3.200224 0.000000 14 H 5.942417 5.175631 3.308839 0.000000 15 S 5.846166 4.393901 2.439730 2.439730 0.000000 16 O 6.017494 4.729364 3.563400 3.563401 1.445147 17 O 7.123106 5.479156 2.788723 2.788719 1.444702 18 H 5.894343 5.441181 4.232658 1.747337 2.442880 19 H 4.856761 2.673214 1.747337 4.232661 2.442880 16 17 18 19 16 O 0.000000 17 O 2.489062 0.000000 18 H 2.826254 3.243131 0.000000 19 H 2.826251 3.243132 4.491672 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4904186 0.7048916 0.6281837 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6132781433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000297 0.000000 0.000265 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.961422161839E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.47D-04 Max=8.08D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.80D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.49D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.55D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.84D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.51D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000166400 0.000000081 0.000802517 2 6 0.000166386 -0.000000272 0.000802555 3 6 0.000326229 -0.000035695 -0.000140111 4 6 0.000510988 0.000011885 -0.001207217 5 6 0.000511021 -0.000011602 -0.001207344 6 6 0.000326266 0.000035734 -0.000140294 7 6 0.000175623 -0.000119812 0.001287705 8 6 0.000175609 0.000119501 0.001287645 9 1 0.000026858 -0.000003038 -0.000013029 10 1 0.000044343 -0.000003995 -0.000176522 11 1 0.000044345 0.000004038 -0.000176542 12 1 0.000026864 0.000003041 -0.000013058 13 1 0.000029342 -0.000082355 0.000143522 14 1 0.000029341 0.000082314 0.000143526 15 16 -0.000758809 -0.000000022 0.000194246 16 8 -0.002683790 0.000000071 -0.000012278 17 8 0.000834539 0.000000156 -0.001905935 18 1 0.000024220 -0.000043318 0.000165295 19 1 0.000024223 0.000043288 0.000165319 ------------------------------------------------------------------- Cartesian Forces: Max 0.002683790 RMS 0.000603672 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 = 0.005835571 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.45434 # 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 0.709356 -0.711588 -0.313754 2 6 0 0.709319 0.711697 -0.313595 3 6 0 1.895925 1.411957 -0.125631 4 6 0 3.085671 0.697481 0.086204 5 6 0 3.085707 -0.697338 0.086054 6 6 0 1.895997 -1.411828 -0.125938 7 6 0 -0.647986 -1.326414 -0.410189 8 6 0 -0.648055 1.326474 -0.409883 9 1 0 1.902554 2.500167 -0.122036 10 1 0 4.013349 1.241878 0.259496 11 1 0 4.013411 -1.241725 0.259231 12 1 0 1.902682 -2.500039 -0.122580 13 1 0 -0.882098 -1.663096 -1.438888 14 1 0 -0.882189 1.663384 -1.438504 15 16 0 -1.705816 -0.000062 0.144042 16 8 0 -1.749419 -0.000231 1.588533 17 8 0 -2.948687 -0.000007 -0.592698 18 1 0 -0.740984 2.242640 0.204072 19 1 0 -0.740869 -2.242727 0.203552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423284 0.000000 3 C 2.439831 1.390586 0.000000 4 C 2.791472 2.409790 1.403868 0.000000 5 C 2.409790 2.791472 2.430949 1.394819 0.000000 6 C 1.390586 2.439831 2.823785 2.430949 1.403868 7 C 1.493214 2.450612 3.748484 4.275834 3.818698 8 C 2.450613 1.493214 2.561239 3.818697 4.275833 9 H 3.431595 2.158502 1.088237 2.166288 3.415727 10 H 3.880852 3.395016 2.158873 1.089488 2.156655 11 H 3.395016 3.880851 3.416708 2.156655 1.089488 12 H 2.158502 3.431595 3.912003 3.415727 2.166288 13 H 2.168876 3.072220 4.347184 4.862245 4.359084 14 H 3.072225 2.168877 3.082981 4.359084 4.862250 15 S 2.559082 2.559083 3.878022 4.842340 4.842339 16 O 3.189090 3.189095 4.268626 5.110958 5.110953 17 O 3.737036 3.737035 5.067747 6.112354 6.112354 18 H 3.331529 2.171438 2.784246 4.128522 4.827106 19 H 2.171439 3.331532 4.518602 4.827112 4.128525 6 7 8 9 10 6 C 0.000000 7 C 2.561239 0.000000 8 C 3.748483 2.652888 0.000000 9 H 3.912003 4.607712 2.822414 0.000000 10 H 3.416708 5.364013 4.709980 2.486827 0.000000 11 H 2.158873 4.709980 5.364012 4.313101 2.483603 12 H 1.088237 2.822414 4.607712 5.000206 4.313101 13 H 3.082984 1.107423 3.170356 5.178914 5.940436 14 H 4.347191 3.170358 1.107423 3.191879 5.198765 15 S 3.878019 1.784765 1.784765 4.397985 5.853596 16 O 4.268615 2.639470 2.639473 4.744992 6.043068 17 O 5.067748 2.661933 2.661931 5.477859 7.123093 18 H 4.518596 3.622721 1.106768 2.675997 4.858834 19 H 2.784246 1.106768 3.622722 5.439554 5.894760 11 12 13 14 15 11 H 0.000000 12 H 2.486827 0.000000 13 H 5.198767 3.191887 0.000000 14 H 5.940443 5.178924 3.326480 0.000000 15 S 5.853593 4.397980 2.439234 2.439234 0.000000 16 O 6.043059 4.744975 3.561270 3.561271 1.445149 17 O 7.123093 5.477860 2.784365 2.784361 1.444823 18 H 5.894753 5.439547 4.239576 1.747435 2.442174 19 H 4.858836 2.675992 1.747435 4.239578 2.442174 16 17 18 19 16 O 0.000000 17 O 2.489179 0.000000 18 H 2.822082 3.246269 0.000000 19 H 2.822079 3.246270 4.485367 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4925769 0.7034234 0.6267575 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5305637418 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000291 0.000000 0.000272 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.964481324920E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-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 0.000160466 -0.000000369 0.000770635 2 6 0.000160453 0.000000186 0.000770666 3 6 0.000308028 -0.000034904 -0.000138168 4 6 0.000476765 0.000011824 -0.001163964 5 6 0.000476796 -0.000011548 -0.001164078 6 6 0.000308058 0.000034942 -0.000138329 7 6 0.000168818 -0.000115441 0.001251357 8 6 0.000168806 0.000115141 0.001251305 9 1 0.000025324 -0.000002975 -0.000012833 10 1 0.000040473 -0.000003960 -0.000169908 11 1 0.000040474 0.000004001 -0.000169927 12 1 0.000025329 0.000002978 -0.000012857 13 1 0.000028002 -0.000079782 0.000141099 14 1 0.000028002 0.000079742 0.000141104 15 16 -0.000715998 -0.000000024 0.000189318 16 8 -0.002586456 0.000000058 -0.000036509 17 8 0.000839425 0.000000160 -0.001829527 18 1 0.000023616 -0.000043689 0.000160297 19 1 0.000023619 0.000043659 0.000160319 ------------------------------------------------------------------- Cartesian Forces: Max 0.002586456 RMS 0.000582106 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 = 0.006105458 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.69864 # 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 0.710601 -0.711502 -0.307034 2 6 0 0.710564 0.711610 -0.306875 3 6 0 1.898544 1.411825 -0.126867 4 6 0 3.089879 0.697497 0.076028 5 6 0 3.089914 -0.697351 0.075878 6 6 0 1.898616 -1.411696 -0.127176 7 6 0 -0.646434 -1.327375 -0.399181 8 6 0 -0.646504 1.327433 -0.398876 9 1 0 1.905146 2.500045 -0.123394 10 1 0 4.018868 1.241916 0.242057 11 1 0 4.018931 -1.241758 0.241790 12 1 0 1.905274 -2.499916 -0.123941 13 1 0 -0.879479 -1.671993 -1.425625 14 1 0 -0.879570 1.672277 -1.425239 15 16 0 -1.708021 -0.000062 0.144612 16 8 0 -1.766414 -0.000231 1.588585 17 8 0 -2.943377 -0.000006 -0.604889 18 1 0 -0.738572 2.239370 0.221699 19 1 0 -0.738457 -2.239461 0.221182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423112 0.000000 3 C 2.439710 1.390684 0.000000 4 C 2.791591 2.409970 1.403820 0.000000 5 C 2.409970 2.791591 2.430862 1.394848 0.000000 6 C 1.390684 2.439710 2.823521 2.430862 1.403820 7 C 1.493096 2.451004 3.748905 4.276209 3.818758 8 C 2.451005 1.493096 2.560933 3.818757 4.276209 9 H 3.431428 2.158517 1.088245 2.166227 3.415659 10 H 3.880976 3.395206 2.158876 1.089485 2.156693 11 H 3.395206 3.880976 3.416644 2.156693 1.089485 12 H 2.158517 3.431428 3.911748 3.415659 2.166227 13 H 2.168442 3.075939 4.349036 4.860581 4.354368 14 H 3.075943 2.168443 3.077584 4.354368 4.860585 15 S 2.561223 2.561224 3.882581 4.848828 4.848827 16 O 3.199200 3.199204 4.285860 5.134027 5.134022 17 O 3.734501 3.734500 5.066160 6.111492 6.111492 18 H 3.329760 2.171045 2.785805 4.129846 4.827308 19 H 2.171046 3.329763 4.517389 4.827313 4.129848 6 7 8 9 10 6 C 0.000000 7 C 2.560933 0.000000 8 C 3.748904 2.654808 0.000000 9 H 3.911748 4.608228 2.821671 0.000000 10 H 3.416644 5.364465 4.709968 2.486818 0.000000 11 H 2.158876 4.709968 5.364464 4.313066 2.483674 12 H 1.088245 2.821671 4.608228 4.999961 4.313066 13 H 3.077586 1.107546 3.178844 5.182262 5.938504 14 H 4.349043 3.178846 1.107546 3.183496 5.192281 15 S 3.882578 1.784500 1.784500 4.401970 5.860824 16 O 4.285851 2.639485 2.639487 4.760526 6.068406 17 O 5.066160 2.660859 2.660858 5.476337 7.122678 18 H 4.517384 3.621554 1.106896 2.678859 4.860922 19 H 2.785804 1.106896 3.621555 5.437857 5.895130 11 12 13 14 15 11 H 0.000000 12 H 2.486818 0.000000 13 H 5.192282 3.183503 0.000000 14 H 5.938509 5.182271 3.344270 0.000000 15 S 5.860822 4.401965 2.438745 2.438745 0.000000 16 O 6.068398 4.760511 3.559059 3.559060 1.445154 17 O 7.122678 5.476339 2.780076 2.780073 1.444942 18 H 5.895124 5.437851 4.246444 1.747535 2.441480 19 H 4.860923 2.678855 1.747535 4.246446 2.441480 16 17 18 19 16 O 0.000000 17 O 2.489291 0.000000 18 H 2.817916 3.249495 0.000000 19 H 2.817914 3.249496 4.478831 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4946516 0.7019947 0.6253702 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4499422791 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000284 0.000000 0.000280 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967432457463E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.50D-04 Max=8.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.78D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.44D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.78D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154556 -0.000000824 0.000739577 2 6 0.000154544 0.000000650 0.000739603 3 6 0.000290415 -0.000034123 -0.000136003 4 6 0.000444039 0.000011754 -0.001121497 5 6 0.000444064 -0.000011486 -0.001121598 6 6 0.000290441 0.000034161 -0.000136142 7 6 0.000162101 -0.000111057 0.001215049 8 6 0.000162092 0.000110767 0.001215003 9 1 0.000023841 -0.000002912 -0.000012612 10 1 0.000036789 -0.000003925 -0.000163437 11 1 0.000036789 0.000003965 -0.000163453 12 1 0.000023845 0.000002916 -0.000012633 13 1 0.000026720 -0.000077169 0.000138635 14 1 0.000026719 0.000077130 0.000138640 15 16 -0.000674910 -0.000000024 0.000184218 16 8 -0.002490467 0.000000047 -0.000059414 17 8 0.000842415 0.000000160 -0.001754479 18 1 0.000023003 -0.000044020 0.000155261 19 1 0.000023004 0.000043991 0.000155282 ------------------------------------------------------------------- Cartesian Forces: Max 0.002490467 RMS 0.000560947 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 = 0.006393682 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.94294 # 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 0.711839 -0.711417 -0.300346 2 6 0 0.711802 0.711523 -0.300187 3 6 0 1.901101 1.411695 -0.128127 4 6 0 3.093948 0.697513 0.065862 5 6 0 3.093983 -0.697365 0.065710 6 6 0 1.901174 -1.411566 -0.128438 7 6 0 -0.644886 -1.328331 -0.388098 8 6 0 -0.644956 1.328386 -0.387793 9 1 0 1.907674 2.499924 -0.124778 10 1 0 4.024185 1.241952 0.224660 11 1 0 4.024248 -1.241791 0.224391 12 1 0 1.907803 -2.499795 -0.125327 13 1 0 -0.876908 -1.680961 -1.412180 14 1 0 -0.876999 1.681241 -1.411793 15 16 0 -1.710167 -0.000062 0.145186 16 8 0 -1.783385 -0.000231 1.588491 17 8 0 -2.937858 -0.000005 -0.617024 18 1 0 -0.736141 2.235982 0.239466 19 1 0 -0.736026 -2.236077 0.238951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422940 0.000000 3 C 2.439592 1.390783 0.000000 4 C 2.791708 2.410147 1.403770 0.000000 5 C 2.410147 2.791708 2.430777 1.394878 0.000000 6 C 1.390783 2.439592 2.823261 2.430777 1.403770 7 C 1.492979 2.451394 3.749317 4.276564 3.818796 8 C 2.451395 1.492979 2.560619 3.818796 4.276564 9 H 3.431262 2.158531 1.088254 2.166166 3.415592 10 H 3.881098 3.395394 2.158879 1.089483 2.156732 11 H 3.395394 3.881098 3.416579 2.156732 1.089483 12 H 2.158531 3.431262 3.911497 3.415592 2.166166 13 H 2.168019 3.079693 4.350937 4.858955 4.349667 14 H 3.079697 2.168020 3.072180 4.349667 4.858959 15 S 2.563326 2.563327 3.887032 4.855144 4.855143 16 O 3.209304 3.209308 4.302994 5.156901 5.156897 17 O 3.731847 3.731846 5.064330 6.110282 6.110282 18 H 3.327943 2.170654 2.787404 4.131175 4.827480 19 H 2.170654 3.327945 4.516129 4.827485 4.131176 6 7 8 9 10 6 C 0.000000 7 C 2.560619 0.000000 8 C 3.749317 2.656717 0.000000 9 H 3.911497 4.608735 2.820921 0.000000 10 H 3.416579 5.364891 4.709930 2.486809 0.000000 11 H 2.158879 4.709931 5.364890 4.313031 2.483743 12 H 1.088254 2.820921 4.608735 4.999719 4.313031 13 H 3.072183 1.107667 3.187372 5.185663 5.936614 14 H 4.350942 3.187374 1.107667 3.175068 5.185803 15 S 3.887029 1.784241 1.784241 4.405858 5.867854 16 O 4.302986 2.639495 2.639497 4.775980 6.093515 17 O 5.064331 2.659808 2.659807 5.474590 7.121863 18 H 4.516125 3.620289 1.107022 2.681809 4.863026 19 H 2.787403 1.107022 3.620290 5.436097 5.895464 11 12 13 14 15 11 H 0.000000 12 H 2.486809 0.000000 13 H 5.185805 3.175074 0.000000 14 H 5.936619 5.185671 3.362202 0.000000 15 S 5.867852 4.405854 2.438264 2.438264 0.000000 16 O 6.093509 4.775967 3.556765 3.556766 1.445161 17 O 7.121863 5.474591 2.775860 2.775857 1.445056 18 H 5.895459 5.436092 4.253256 1.747636 2.440800 19 H 4.863027 2.681805 1.747636 4.253258 2.440800 16 17 18 19 16 O 0.000000 17 O 2.489398 0.000000 18 H 2.813759 3.252809 0.000000 19 H 2.813757 3.252810 4.472058 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4966445 0.7006053 0.6240215 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3714175848 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000278 0.000000 0.000287 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.970277503646E-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=3.08D-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 0.000148682 -0.000001287 0.000709322 2 6 0.000148673 0.000001120 0.000709345 3 6 0.000273388 -0.000033353 -0.000133639 4 6 0.000412769 0.000011672 -0.001079811 5 6 0.000412791 -0.000011414 -0.001079899 6 6 0.000273408 0.000033391 -0.000133761 7 6 0.000155481 -0.000106669 0.001178810 8 6 0.000155471 0.000106389 0.001178770 9 1 0.000022409 -0.000002851 -0.000012370 10 1 0.000033284 -0.000003893 -0.000157104 11 1 0.000033285 0.000003931 -0.000157118 12 1 0.000022413 0.000002854 -0.000012389 13 1 0.000025493 -0.000074520 0.000136130 14 1 0.000025492 0.000074483 0.000136136 15 16 -0.000635504 -0.000000026 0.000178985 16 8 -0.002395877 0.000000038 -0.000080985 17 8 0.000843580 0.000000161 -0.001680828 18 1 0.000022380 -0.000044310 0.000150193 19 1 0.000022382 0.000044281 0.000150212 ------------------------------------------------------------------- Cartesian Forces: Max 0.002395877 RMS 0.000540196 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 = 0.006701375 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.18725 # 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 0.713070 -0.711333 -0.293689 2 6 0 0.713033 0.711437 -0.293530 3 6 0 1.903595 1.411567 -0.129412 4 6 0 3.097878 0.697530 0.055705 5 6 0 3.097914 -0.697379 0.055552 6 6 0 1.903668 -1.411437 -0.129723 7 6 0 -0.643341 -1.329280 -0.376942 8 6 0 -0.643411 1.329332 -0.376638 9 1 0 1.910137 2.499805 -0.126185 10 1 0 4.029302 1.241988 0.207304 11 1 0 4.029366 -1.241823 0.207033 12 1 0 1.910267 -2.499675 -0.126736 13 1 0 -0.874384 -1.689997 -1.398555 14 1 0 -0.874476 1.690273 -1.398166 15 16 0 -1.712255 -0.000062 0.145762 16 8 0 -1.800330 -0.000231 1.588248 17 8 0 -2.932130 -0.000004 -0.629102 18 1 0 -0.733692 2.232474 0.257367 19 1 0 -0.733577 -2.232572 0.256854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422770 0.000000 3 C 2.439476 1.390883 0.000000 4 C 2.791824 2.410321 1.403720 0.000000 5 C 2.410321 2.791824 2.430692 1.394909 0.000000 6 C 1.390883 2.439476 2.823005 2.430692 1.403720 7 C 1.492863 2.451782 3.749720 4.276899 3.818814 8 C 2.451782 1.492863 2.560298 3.818814 4.276898 9 H 3.431098 2.158547 1.088262 2.166104 3.415527 10 H 3.881218 3.395579 2.158880 1.089480 2.156770 11 H 3.395579 3.881218 3.416515 2.156770 1.089480 12 H 2.158547 3.431098 3.911249 3.415527 2.166104 13 H 2.167608 3.083482 4.352884 4.857368 4.344982 14 H 3.083485 2.167608 3.066773 4.344983 4.857372 15 S 2.565390 2.565390 3.891374 4.861288 4.861287 16 O 3.219400 3.219402 4.320022 5.179575 5.179572 17 O 3.729071 3.729070 5.062258 6.108724 6.108724 18 H 3.326076 2.170266 2.789045 4.132512 4.827626 19 H 2.170266 3.326078 4.514824 4.827630 4.132513 6 7 8 9 10 6 C 0.000000 7 C 2.560298 0.000000 8 C 3.749720 2.658612 0.000000 9 H 3.911249 4.609232 2.820167 0.000000 10 H 3.416514 5.365292 4.709869 2.486801 0.000000 11 H 2.158880 4.709869 5.365291 4.312997 2.483811 12 H 1.088262 2.820167 4.609232 4.999481 4.312997 13 H 3.066775 1.107786 3.195937 5.189116 5.934767 14 H 4.352889 3.195938 1.107786 3.166599 5.179337 15 S 3.891372 1.783989 1.783989 4.409650 5.874687 16 O 4.320015 2.639501 2.639503 4.791349 6.118392 17 O 5.062259 2.658780 2.658779 5.472615 7.120650 18 H 4.514820 3.618922 1.107148 2.684849 4.865150 19 H 2.789044 1.107148 3.618923 5.434274 5.895765 11 12 13 14 15 11 H 0.000000 12 H 2.486801 0.000000 13 H 5.179338 3.166604 0.000000 14 H 5.934771 5.189122 3.380270 0.000000 15 S 5.874685 4.409647 2.437790 2.437790 0.000000 16 O 6.118387 4.791338 3.554388 3.554389 1.445172 17 O 7.120650 5.472617 2.771723 2.771721 1.445168 18 H 5.895760 5.434270 4.260005 1.747739 2.440134 19 H 4.865151 2.684846 1.747739 4.260006 2.440134 16 17 18 19 16 O 0.000000 17 O 2.489501 0.000000 18 H 2.809614 3.256211 0.000000 19 H 2.809612 3.256211 4.465046 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4985573 0.6992552 0.6227113 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2949934151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000272 0.000000 0.000294 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973018402139E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.52D-04 Max=8.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.76D-05 Max=4.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.39D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.60D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.72D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.48D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000142869 -0.000001771 0.000679851 2 6 0.000142861 0.000001613 0.000679871 3 6 0.000256918 -0.000032590 -0.000131104 4 6 0.000382933 0.000011556 -0.001038901 5 6 0.000382951 -0.000011307 -0.001038978 6 6 0.000256936 0.000032627 -0.000131209 7 6 0.000148962 -0.000102289 0.001142669 8 6 0.000148953 0.000102019 0.001142637 9 1 0.000021027 -0.000002791 -0.000012110 10 1 0.000029961 -0.000003859 -0.000150906 11 1 0.000029961 0.000003896 -0.000150918 12 1 0.000021029 0.000002794 -0.000012126 13 1 0.000024321 -0.000071841 0.000133589 14 1 0.000024319 0.000071805 0.000133595 15 16 -0.000597773 -0.000000025 0.000173636 16 8 -0.002302737 0.000000029 -0.000101218 17 8 0.000843002 0.000000160 -0.001608591 18 1 0.000021752 -0.000044557 0.000145097 19 1 0.000021753 0.000044530 0.000145116 ------------------------------------------------------------------- Cartesian Forces: Max 0.002302737 RMS 0.000519852 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 = 0.007029823 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.43155 # 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 0.714293 -0.711249 -0.287064 2 6 0 0.714256 0.711352 -0.286904 3 6 0 1.906027 1.411441 -0.130719 4 6 0 3.101671 0.697547 0.045558 5 6 0 3.101707 -0.697394 0.045405 6 6 0 1.906100 -1.411311 -0.131031 7 6 0 -0.641801 -1.330221 -0.365714 8 6 0 -0.641870 1.330270 -0.365410 9 1 0 1.912535 2.499688 -0.127616 10 1 0 4.034220 1.242023 0.189989 11 1 0 4.034284 -1.241853 0.189717 12 1 0 1.912665 -2.499558 -0.128169 13 1 0 -0.871907 -1.699096 -1.384748 14 1 0 -0.871999 1.699368 -1.384359 15 16 0 -1.714283 -0.000062 0.146342 16 8 0 -1.817244 -0.000231 1.587856 17 8 0 -2.926193 -0.000003 -0.641119 18 1 0 -0.731226 2.228843 0.275398 19 1 0 -0.731111 -2.228945 0.274887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422601 0.000000 3 C 2.439362 1.390984 0.000000 4 C 2.791938 2.410492 1.403668 0.000000 5 C 2.410492 2.791938 2.430608 1.394941 0.000000 6 C 1.390984 2.439362 2.822752 2.430608 1.403668 7 C 1.492750 2.452166 3.750114 4.277215 3.818814 8 C 2.452166 1.492750 2.559970 3.818813 4.277214 9 H 3.430936 2.158562 1.088270 2.166043 3.415464 10 H 3.881335 3.395762 2.158880 1.089478 2.156808 11 H 3.395762 3.881335 3.416450 2.156808 1.089478 12 H 2.158562 3.430936 3.911006 3.415464 2.166043 13 H 2.167207 3.087302 4.354877 4.855821 4.340317 14 H 3.087306 2.167207 3.061363 4.340318 4.855824 15 S 2.567413 2.567414 3.895606 4.867261 4.867260 16 O 3.229482 3.229484 4.336941 5.202048 5.202045 17 O 3.726173 3.726173 5.059943 6.106819 6.106819 18 H 3.324159 2.169880 2.790731 4.133859 4.827746 19 H 2.169881 3.324160 4.513471 4.827749 4.133861 6 7 8 9 10 6 C 0.000000 7 C 2.559971 0.000000 8 C 3.750114 2.660491 0.000000 9 H 3.911006 4.609720 2.819410 0.000000 10 H 3.416450 5.365670 4.709785 2.486793 0.000000 11 H 2.158880 4.709786 5.365669 4.312963 2.483876 12 H 1.088271 2.819410 4.609720 4.999246 4.312963 13 H 3.061364 1.107903 3.204532 5.192619 5.932964 14 H 4.354881 3.204534 1.107903 3.158092 5.172883 15 S 3.895604 1.783744 1.783744 4.413345 5.881323 16 O 4.336935 2.639503 2.639504 4.806630 6.143033 17 O 5.059944 2.657776 2.657775 5.470414 7.119039 18 H 4.513468 3.617451 1.107272 2.687983 4.867298 19 H 2.790730 1.107272 3.617452 5.432388 5.896033 11 12 13 14 15 11 H 0.000000 12 H 2.486793 0.000000 13 H 5.172884 3.158097 0.000000 14 H 5.932968 5.192624 3.398464 0.000000 15 S 5.881322 4.413342 2.437325 2.437325 0.000000 16 O 6.143028 4.806620 3.551927 3.551927 1.445186 17 O 7.119039 5.470415 2.767669 2.767667 1.445275 18 H 5.896029 5.432384 4.266682 1.747842 2.439482 19 H 4.867298 2.687980 1.747842 4.266684 2.439482 16 17 18 19 16 O 0.000000 17 O 2.489599 0.000000 18 H 2.805485 3.259698 0.000000 19 H 2.805484 3.259699 4.457788 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5003919 0.6979442 0.6214393 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2206721052 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000266 0.000000 0.000301 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.975657084057E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=8.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.75D-05 Max=4.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.37D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.61D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.69D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137102 -0.000002238 0.000651153 2 6 0.000137095 0.000002087 0.000651169 3 6 0.000241064 -0.000031844 -0.000128408 4 6 0.000354464 0.000011459 -0.000998766 5 6 0.000354480 -0.000011219 -0.000998833 6 6 0.000241077 0.000031881 -0.000128497 7 6 0.000142545 -0.000097921 0.001106650 8 6 0.000142537 0.000097663 0.001106623 9 1 0.000019698 -0.000002731 -0.000011836 10 1 0.000026800 -0.000003827 -0.000144846 11 1 0.000026800 0.000003862 -0.000144856 12 1 0.000019700 0.000002735 -0.000011850 13 1 0.000023198 -0.000069133 0.000131011 14 1 0.000023196 0.000069099 0.000131017 15 16 -0.000561608 -0.000000026 0.000168218 16 8 -0.002211096 0.000000023 -0.000120123 17 8 0.000840710 0.000000158 -0.001537809 18 1 0.000021119 -0.000044761 0.000139983 19 1 0.000021119 0.000044734 0.000140000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002211096 RMS 0.000499912 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 = 0.007381216 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.67585 # 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 0.715508 -0.711167 -0.280469 2 6 0 0.715471 0.711268 -0.280309 3 6 0 1.908394 1.411317 -0.132048 4 6 0 3.105326 0.697565 0.035421 5 6 0 3.105362 -0.697409 0.035267 6 6 0 1.908467 -1.411187 -0.132361 7 6 0 -0.640265 -1.331152 -0.354415 8 6 0 -0.640334 1.331199 -0.354112 9 1 0 1.914867 2.499573 -0.129068 10 1 0 4.038940 1.242057 0.172716 11 1 0 4.039005 -1.241883 0.172443 12 1 0 1.914997 -2.499442 -0.129623 13 1 0 -0.869477 -1.708254 -1.370762 14 1 0 -0.869568 1.708523 -1.370371 15 16 0 -1.716252 -0.000062 0.146925 16 8 0 -1.834124 -0.000230 1.587313 17 8 0 -2.920048 -0.000001 -0.653074 18 1 0 -0.728744 2.225087 0.293554 19 1 0 -0.728629 -2.225193 0.293045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422434 0.000000 3 C 2.439250 1.391084 0.000000 4 C 2.792049 2.410660 1.403615 0.000000 5 C 2.410660 2.792049 2.430526 1.394974 0.000000 6 C 1.391084 2.439250 2.822504 2.430526 1.403615 7 C 1.492638 2.452547 3.750499 4.277512 3.818796 8 C 2.452547 1.492638 2.559638 3.818796 4.277512 9 H 3.430777 2.158578 1.088279 2.165983 3.415403 10 H 3.881451 3.395941 2.158879 1.089476 2.156847 11 H 3.395941 3.881451 3.416385 2.156847 1.089476 12 H 2.158578 3.430777 3.910766 3.415403 2.165983 13 H 2.166818 3.091154 4.356914 4.854315 4.335674 14 H 3.091157 2.166818 3.055953 4.335674 4.854317 15 S 2.569395 2.569396 3.899728 4.873062 4.873061 16 O 3.239546 3.239548 4.353746 5.224313 5.224311 17 O 3.723151 3.723151 5.057384 6.104568 6.104568 18 H 3.322191 2.169499 2.792464 4.135221 4.827843 19 H 2.169499 3.322193 4.512073 4.827845 4.135222 6 7 8 9 10 6 C 0.000000 7 C 2.559638 0.000000 8 C 3.750499 2.662351 0.000000 9 H 3.910766 4.610199 2.818652 0.000000 10 H 3.416385 5.366025 4.709682 2.486786 0.000000 11 H 2.158879 4.709682 5.366025 4.312929 2.483940 12 H 1.088279 2.818652 4.610198 4.999015 4.312929 13 H 3.055954 1.108018 3.213154 5.196170 5.931207 14 H 4.356918 3.213156 1.108018 3.149551 5.166446 15 S 3.899726 1.783505 1.783506 4.416942 5.887764 16 O 4.353741 2.639500 2.639501 4.821817 6.167434 17 O 5.057385 2.656797 2.656796 5.467985 7.117032 18 H 4.512070 3.615872 1.107395 2.691214 4.869473 19 H 2.792463 1.107395 3.615873 5.430439 5.896271 11 12 13 14 15 11 H 0.000000 12 H 2.486786 0.000000 13 H 5.166447 3.149555 0.000000 14 H 5.931210 5.196175 3.416777 0.000000 15 S 5.887763 4.416939 2.436867 2.436867 0.000000 16 O 6.167430 4.821809 3.549380 3.549380 1.445203 17 O 7.117033 5.467986 2.763702 2.763700 1.445379 18 H 5.896268 5.430435 4.273281 1.747947 2.438844 19 H 4.869473 2.691212 1.747947 4.273282 2.438844 16 17 18 19 16 O 0.000000 17 O 2.489692 0.000000 18 H 2.801377 3.263271 0.000000 19 H 2.801376 3.263271 4.450281 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5021500 0.6966721 0.6202054 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1484565464 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000259 0.000000 0.000308 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.978195470191E-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 0.000131403 -0.000002703 0.000623208 2 6 0.000131398 0.000002560 0.000623225 3 6 0.000225791 -0.000031112 -0.000125568 4 6 0.000327341 0.000011358 -0.000959405 5 6 0.000327354 -0.000011128 -0.000959462 6 6 0.000225802 0.000031149 -0.000125643 7 6 0.000136240 -0.000093579 0.001070776 8 6 0.000136231 0.000093330 0.001070756 9 1 0.000018420 -0.000002673 -0.000011550 10 1 0.000023803 -0.000003796 -0.000138918 11 1 0.000023803 0.000003829 -0.000138927 12 1 0.000018421 0.000002676 -0.000011561 13 1 0.000022124 -0.000066402 0.000128398 14 1 0.000022122 0.000066370 0.000128405 15 16 -0.000527010 -0.000000025 0.000162745 16 8 -0.002120987 0.000000017 -0.000137705 17 8 0.000836784 0.000000155 -0.001468496 18 1 0.000020480 -0.000044919 0.000134853 19 1 0.000020480 0.000044893 0.000134869 ------------------------------------------------------------------- Cartesian Forces: Max 0.002120987 RMS 0.000480374 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 = 0.007756898 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.92015 # 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 0.716713 -0.711085 -0.273904 2 6 0 0.716676 0.711185 -0.273744 3 6 0 1.910696 1.411196 -0.133399 4 6 0 3.108844 0.697582 0.025295 5 6 0 3.108880 -0.697424 0.025141 6 6 0 1.910769 -1.411065 -0.133713 7 6 0 -0.638733 -1.332073 -0.343048 8 6 0 -0.638803 1.332117 -0.342744 9 1 0 1.917133 2.499460 -0.130541 10 1 0 4.043464 1.242090 0.155485 11 1 0 4.043528 -1.241912 0.155211 12 1 0 1.917263 -2.499329 -0.131098 13 1 0 -0.867091 -1.717468 -1.356595 14 1 0 -0.867183 1.717733 -1.356203 15 16 0 -1.718162 -0.000062 0.147509 16 8 0 -1.850967 -0.000230 1.586617 17 8 0 -2.913695 0.000000 -0.664964 18 1 0 -0.726247 2.221205 0.311832 19 1 0 -0.726131 -2.221315 0.311324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422270 0.000000 3 C 2.439142 1.391185 0.000000 4 C 2.792159 2.410825 1.403562 0.000000 5 C 2.410825 2.792159 2.430444 1.395007 0.000000 6 C 1.391185 2.439142 2.822261 2.430444 1.403562 7 C 1.492529 2.452925 3.750875 4.277793 3.818762 8 C 2.452925 1.492529 2.559301 3.818762 4.277792 9 H 3.430620 2.158594 1.088287 2.165923 3.415343 10 H 3.881564 3.396118 2.158877 1.089474 2.156885 11 H 3.396118 3.881564 3.416321 2.156885 1.089474 12 H 2.158594 3.430620 3.910531 3.415343 2.165923 13 H 2.166440 3.095035 4.358996 4.852849 4.331054 14 H 3.095037 2.166441 3.050545 4.331054 4.852852 15 S 2.571334 2.571335 3.903738 4.878691 4.878691 16 O 3.249590 3.249591 4.370433 5.246369 5.246367 17 O 3.720005 3.720004 5.054581 6.101971 6.101971 18 H 3.320172 2.169121 2.794246 4.136598 4.827917 19 H 2.169121 3.320174 4.510629 4.827919 4.136599 6 7 8 9 10 6 C 0.000000 7 C 2.559302 0.000000 8 C 3.750875 2.664190 0.000000 9 H 3.910531 4.610667 2.817894 0.000000 10 H 3.416321 5.366360 4.709561 2.486780 0.000000 11 H 2.158877 4.709561 5.366360 4.312896 2.484002 12 H 1.088287 2.817894 4.610667 4.998788 4.312896 13 H 3.050546 1.108131 3.221798 5.199768 5.929496 14 H 4.358999 3.221799 1.108131 3.140980 5.160028 15 S 3.903737 1.783274 1.783274 4.420440 5.894009 16 O 4.370429 2.639493 2.639494 4.836906 6.191592 17 O 5.054581 2.655843 2.655842 5.465327 7.114632 18 H 4.510626 3.614182 1.107516 2.694545 4.871678 19 H 2.794245 1.107516 3.614182 5.428425 5.896482 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 5.160028 3.140983 0.000000 14 H 5.929499 5.199772 3.435202 0.000000 15 S 5.894008 4.420438 2.436419 2.436418 0.000000 16 O 6.191589 4.836899 3.546747 3.546747 1.445223 17 O 7.114632 5.465328 2.759826 2.759824 1.445480 18 H 5.896479 5.428422 4.279794 1.748052 2.438222 19 H 4.871679 2.694543 1.748052 4.279795 2.438222 16 17 18 19 16 O 0.000000 17 O 2.489781 0.000000 18 H 2.797293 3.266927 0.000000 19 H 2.797292 3.266928 4.442520 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5038332 0.6954389 0.6190094 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0783490051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000253 0.000000 0.000315 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.980635468318E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-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=8.75D-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 0.000125783 -0.000003172 0.000596007 2 6 0.000125778 0.000003036 0.000596021 3 6 0.000211091 -0.000030395 -0.000122597 4 6 0.000301532 0.000011246 -0.000920814 5 6 0.000301542 -0.000011025 -0.000920863 6 6 0.000211100 0.000030431 -0.000122661 7 6 0.000130044 -0.000089270 0.001035070 8 6 0.000130037 0.000089031 0.001035055 9 1 0.000017192 -0.000002616 -0.000011251 10 1 0.000020966 -0.000003765 -0.000133123 11 1 0.000020965 0.000003797 -0.000133130 12 1 0.000017193 0.000002619 -0.000011261 13 1 0.000021099 -0.000063651 0.000125751 14 1 0.000021097 0.000063620 0.000125759 15 16 -0.000493941 -0.000000025 0.000157232 16 8 -0.002032442 0.000000013 -0.000153974 17 8 0.000831286 0.000000152 -0.001400663 18 1 0.000019839 -0.000045030 0.000129712 19 1 0.000019839 0.000045006 0.000129728 ------------------------------------------------------------------- Cartesian Forces: Max 0.002032442 RMS 0.000461235 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 = 0.008158898 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.16446 # 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 0.717908 -0.711004 -0.267369 2 6 0 0.717871 0.711103 -0.267209 3 6 0 1.912932 1.411077 -0.134771 4 6 0 3.112224 0.697601 0.015181 5 6 0 3.112260 -0.697440 0.015026 6 6 0 1.913006 -1.410945 -0.135085 7 6 0 -0.637207 -1.332982 -0.331612 8 6 0 -0.637277 1.333024 -0.331309 9 1 0 1.919330 2.499349 -0.132035 10 1 0 4.047792 1.242122 0.138296 11 1 0 4.047857 -1.241940 0.138021 12 1 0 1.919461 -2.499218 -0.132592 13 1 0 -0.864751 -1.726734 -1.342248 14 1 0 -0.864843 1.726995 -1.341854 15 16 0 -1.720013 -0.000062 0.148095 16 8 0 -1.867770 -0.000230 1.585767 17 8 0 -2.907136 0.000001 -0.676786 18 1 0 -0.723735 2.217194 0.330225 19 1 0 -0.723619 -2.217308 0.329720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422107 0.000000 3 C 2.439035 1.391285 0.000000 4 C 2.792266 2.410986 1.403508 0.000000 5 C 2.410986 2.792266 2.430364 1.395041 0.000000 6 C 1.391285 2.439035 2.822022 2.430364 1.403508 7 C 1.492421 2.453297 3.751242 4.278056 3.818714 8 C 2.453297 1.492421 2.558962 3.818714 4.278056 9 H 3.430466 2.158611 1.088294 2.165863 3.415284 10 H 3.881674 3.396291 2.158874 1.089472 2.156923 11 H 3.396291 3.881674 3.416257 2.156923 1.089472 12 H 2.158611 3.430466 3.910300 3.415284 2.165863 13 H 2.166074 3.098943 4.361121 4.851426 4.326460 14 H 3.098944 2.166075 3.045141 4.326460 4.851428 15 S 2.573229 2.573230 3.907636 4.884150 4.884149 16 O 3.259608 3.259609 4.386997 5.268211 5.268210 17 O 3.716732 3.716732 5.051532 6.099030 6.099030 18 H 3.318102 2.168747 2.796079 4.137994 4.827971 19 H 2.168748 3.318103 4.509138 4.827973 4.137995 6 7 8 9 10 6 C 0.000000 7 C 2.558962 0.000000 8 C 3.751242 2.666007 0.000000 9 H 3.910300 4.611125 2.817138 0.000000 10 H 3.416257 5.366674 4.709423 2.486775 0.000000 11 H 2.158874 4.709423 5.366674 4.312864 2.484062 12 H 1.088294 2.817138 4.611125 4.998566 4.312864 13 H 3.045143 1.108242 3.230458 5.203412 5.927831 14 H 4.361124 3.230459 1.108242 3.132381 5.153632 15 S 3.907635 1.783049 1.783049 4.423839 5.900059 16 O 4.386994 2.639480 2.639481 4.851893 6.215504 17 O 5.051532 2.654914 2.654913 5.462442 7.111839 18 H 4.509136 3.612377 1.107636 2.697978 4.873917 19 H 2.796079 1.107636 3.612378 5.426348 5.896666 11 12 13 14 15 11 H 0.000000 12 H 2.486775 0.000000 13 H 5.153633 3.132384 0.000000 14 H 5.927834 5.203415 3.453728 0.000000 15 S 5.900058 4.423837 2.435978 2.435978 0.000000 16 O 6.215501 4.851888 3.544028 3.544028 1.445245 17 O 7.111839 5.462443 2.756047 2.756045 1.445576 18 H 5.896663 5.426345 4.286213 1.748158 2.437615 19 H 4.873918 2.697976 1.748158 4.286214 2.437615 16 17 18 19 16 O 0.000000 17 O 2.489866 0.000000 18 H 2.793238 3.270667 0.000000 19 H 2.793237 3.270667 4.434503 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5054433 0.6942444 0.6178511 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0103514006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000247 0.000000 0.000322 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982978970367E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.56D-04 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.72D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.29D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.64D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.62D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.16D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.45D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120247 -0.000003636 0.000569537 2 6 0.000120243 0.000003507 0.000569548 3 6 0.000196967 -0.000029693 -0.000119509 4 6 0.000276997 0.000011132 -0.000882990 5 6 0.000277005 -0.000010920 -0.000883032 6 6 0.000196973 0.000029727 -0.000119562 7 6 0.000123966 -0.000085002 0.000999551 8 6 0.000123960 0.000084773 0.000999540 9 1 0.000016014 -0.000002560 -0.000010943 10 1 0.000018282 -0.000003735 -0.000127458 11 1 0.000018281 0.000003766 -0.000127464 12 1 0.000016015 0.000002563 -0.000010951 13 1 0.000020120 -0.000060884 0.000123072 14 1 0.000020118 0.000060854 0.000123080 15 16 -0.000462363 -0.000000025 0.000151695 16 8 -0.001945486 0.000000009 -0.000168943 17 8 0.000824272 0.000000149 -0.001334321 18 1 0.000019195 -0.000045094 0.000124567 19 1 0.000019194 0.000045070 0.000124581 ------------------------------------------------------------------- Cartesian Forces: Max 0.001945486 RMS 0.000442491 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 = 0.008586438 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.40876 # 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 0.719091 -0.710925 -0.260863 2 6 0 0.719054 0.711022 -0.260703 3 6 0 1.915102 1.410960 -0.136163 4 6 0 3.115467 0.697619 0.005078 5 6 0 3.115504 -0.697456 0.004923 6 6 0 1.915176 -1.410828 -0.136478 7 6 0 -0.635687 -1.333879 -0.320110 8 6 0 -0.635757 1.333918 -0.319807 9 1 0 1.921460 2.499240 -0.133548 10 1 0 4.051926 1.242153 0.121149 11 1 0 4.051991 -1.241967 0.120873 12 1 0 1.921591 -2.499108 -0.134106 13 1 0 -0.862454 -1.736046 -1.327721 14 1 0 -0.862547 1.736304 -1.327325 15 16 0 -1.721805 -0.000062 0.148682 16 8 0 -1.884529 -0.000230 1.584763 17 8 0 -2.900372 0.000003 -0.688538 18 1 0 -0.721209 2.213053 0.348730 19 1 0 -0.721094 -2.213171 0.348226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421947 0.000000 3 C 2.438931 1.391385 0.000000 4 C 2.792372 2.411144 1.403454 0.000000 5 C 2.411144 2.792372 2.430286 1.395075 0.000000 6 C 1.391385 2.438931 2.821788 2.430286 1.403454 7 C 1.492316 2.453665 3.751600 4.278305 3.818653 8 C 2.453665 1.492316 2.558621 3.818653 4.278304 9 H 3.430315 2.158627 1.088302 2.165805 3.415228 10 H 3.881782 3.396461 2.158871 1.089469 2.156960 11 H 3.396461 3.881782 3.416194 2.156960 1.089469 12 H 2.158627 3.430315 3.910074 3.415228 2.165805 13 H 2.165721 3.102876 4.363287 4.850045 4.321893 14 H 3.102877 2.165721 3.039745 4.321893 4.850047 15 S 2.575079 2.575079 3.911421 4.889436 4.889436 16 O 3.269597 3.269598 4.403435 5.289836 5.289835 17 O 3.713332 3.713332 5.048238 6.095744 6.095744 18 H 3.315979 2.168378 2.797965 4.139411 4.828005 19 H 2.168378 3.315980 4.507603 4.828007 4.139412 6 7 8 9 10 6 C 0.000000 7 C 2.558621 0.000000 8 C 3.751599 2.667797 0.000000 9 H 3.910074 4.611573 2.816385 0.000000 10 H 3.416194 5.366970 4.709271 2.486770 0.000000 11 H 2.158871 4.709271 5.366969 4.312832 2.484120 12 H 1.088302 2.816385 4.611573 4.998349 4.312832 13 H 3.039746 1.108350 3.239130 5.207099 5.926215 14 H 4.363289 3.239131 1.108350 3.123759 5.147262 15 S 3.911420 1.782831 1.782831 4.427137 5.905915 16 O 4.403432 2.639464 2.639464 4.866775 6.239165 17 O 5.048238 2.654011 2.654011 5.459328 7.108655 18 H 4.507601 3.610455 1.107755 2.701517 4.876193 19 H 2.797965 1.107755 3.610456 5.424206 5.896825 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 5.147262 3.123761 0.000000 14 H 5.926217 5.207102 3.472350 0.000000 15 S 5.905914 4.427136 2.435547 2.435547 0.000000 16 O 6.239163 4.866770 3.541222 3.541222 1.445270 17 O 7.108655 5.459329 2.752367 2.752366 1.445668 18 H 5.896823 5.424204 4.292531 1.748264 2.437025 19 H 4.876194 2.701515 1.748264 4.292531 2.437025 16 17 18 19 16 O 0.000000 17 O 2.489947 0.000000 18 H 2.789214 3.274487 0.000000 19 H 2.789213 3.274487 4.426224 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5069820 0.6930886 0.6167304 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9444678980 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000240 0.000000 0.000329 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.985227849994E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.57D-04 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.71D-05 Max=3.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.27D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 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 0.000114803 -0.000004088 0.000543790 2 6 0.000114800 0.000003965 0.000543800 3 6 0.000183406 -0.000029006 -0.000116317 4 6 0.000253704 0.000011009 -0.000845934 5 6 0.000253712 -0.000010806 -0.000845971 6 6 0.000183410 0.000029040 -0.000116361 7 6 0.000118028 -0.000080829 0.000964236 8 6 0.000118023 0.000080608 0.000964229 9 1 0.000014888 -0.000002502 -0.000010624 10 1 0.000015747 -0.000003705 -0.000121921 11 1 0.000015747 0.000003734 -0.000121926 12 1 0.000014889 0.000002505 -0.000010631 13 1 0.000019186 -0.000058094 0.000120335 14 1 0.000019183 0.000058065 0.000120343 15 16 -0.000432244 -0.000000024 0.000146133 16 8 -0.001860157 0.000000006 -0.000182567 17 8 0.000815782 0.000000144 -0.001269496 18 1 0.000018547 -0.000045108 0.000119434 19 1 0.000018546 0.000045084 0.000119448 ------------------------------------------------------------------- Cartesian Forces: Max 0.001860157 RMS 0.000424139 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 = 0.009038923 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.65306 # 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 0.720263 -0.710847 -0.254386 2 6 0 0.720226 0.710943 -0.254226 3 6 0 1.917204 1.410846 -0.137574 4 6 0 3.118574 0.697638 -0.005012 5 6 0 3.118611 -0.697472 -0.005168 6 6 0 1.917278 -1.410713 -0.137890 7 6 0 -0.634172 -1.334762 -0.308544 8 6 0 -0.634242 1.334799 -0.308241 9 1 0 1.923521 2.499134 -0.135079 10 1 0 4.055867 1.242183 0.104044 11 1 0 4.055931 -1.241993 0.103767 12 1 0 1.923652 -2.499002 -0.135638 13 1 0 -0.860201 -1.745401 -1.313015 14 1 0 -0.860294 1.745654 -1.312618 15 16 0 -1.723538 -0.000062 0.149271 16 8 0 -1.901242 -0.000230 1.583602 17 8 0 -2.893402 0.000004 -0.700218 18 1 0 -0.718672 2.208779 0.367340 19 1 0 -0.718556 -2.208901 0.366837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421789 0.000000 3 C 2.438830 1.391485 0.000000 4 C 2.792474 2.411299 1.403399 0.000000 5 C 2.411299 2.792474 2.430209 1.395110 0.000000 6 C 1.391485 2.438830 2.821559 2.430209 1.403399 7 C 1.492212 2.454028 3.751948 4.278538 3.818580 8 C 2.454028 1.492212 2.558279 3.818580 4.278538 9 H 3.430166 2.158644 1.088309 2.165747 3.415173 10 H 3.881887 3.396627 2.158866 1.089467 2.156997 11 H 3.396627 3.881887 3.416131 2.156997 1.089467 12 H 2.158644 3.430166 3.909853 3.415173 2.165747 13 H 2.165378 3.106832 4.365493 4.848707 4.317356 14 H 3.106833 2.165379 3.034357 4.317356 4.848709 15 S 2.576881 2.576882 3.915092 4.894552 4.894552 16 O 3.279553 3.279554 4.419742 5.311241 5.311239 17 O 3.709805 3.709804 5.044698 6.092115 6.092115 18 H 3.313804 2.168014 2.799907 4.140852 4.828022 19 H 2.168014 3.313804 4.506022 4.828024 4.140852 6 7 8 9 10 6 C 0.000000 7 C 2.558279 0.000000 8 C 3.751948 2.669561 0.000000 9 H 3.909853 4.612011 2.815638 0.000000 10 H 3.416131 5.367247 4.709106 2.486766 0.000000 11 H 2.158866 4.709106 5.367247 4.312801 2.484176 12 H 1.088309 2.815638 4.612010 4.998136 4.312801 13 H 3.034358 1.108456 3.247808 5.210827 5.924646 14 H 4.365495 3.247808 1.108456 3.115117 5.140919 15 S 3.915091 1.782620 1.782620 4.430336 5.911577 16 O 4.419739 2.639443 2.639443 4.881547 6.262574 17 O 5.044698 2.653135 2.653135 5.455986 7.105081 18 H 4.506020 3.608413 1.107872 2.705164 4.878509 19 H 2.799906 1.107871 3.608413 5.422000 5.896962 11 12 13 14 15 11 H 0.000000 12 H 2.486766 0.000000 13 H 5.140919 3.115120 0.000000 14 H 5.924648 5.210829 3.491055 0.000000 15 S 5.911576 4.430335 2.435125 2.435125 0.000000 16 O 6.262572 4.881543 3.538330 3.538330 1.445298 17 O 7.105082 5.455986 2.748793 2.748792 1.445757 18 H 5.896960 5.421998 4.298740 1.748370 2.436451 19 H 4.878509 2.705162 1.748370 4.298740 2.436451 16 17 18 19 16 O 0.000000 17 O 2.490024 0.000000 18 H 2.785228 3.278387 0.000000 19 H 2.785227 3.278387 4.417681 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5084509 0.6919712 0.6156470 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8806948774 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000234 0.000000 0.000335 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.987383958465E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.58D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.70D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.24D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.66D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.57D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.16D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109465 -0.000004556 0.000518741 2 6 0.000109462 0.000004439 0.000518750 3 6 0.000170409 -0.000028338 -0.000113022 4 6 0.000231620 0.000010884 -0.000809633 5 6 0.000231626 -0.000010690 -0.000809664 6 6 0.000170412 0.000028371 -0.000113058 7 6 0.000112179 -0.000076663 0.000929143 8 6 0.000112173 0.000076453 0.000929139 9 1 0.000013809 -0.000002450 -0.000010300 10 1 0.000013356 -0.000003675 -0.000116513 11 1 0.000013356 0.000003703 -0.000116517 12 1 0.000013810 0.000002453 -0.000010305 13 1 0.000018295 -0.000055307 0.000117591 14 1 0.000018292 0.000055280 0.000117599 15 16 -0.000403537 -0.000000024 0.000140597 16 8 -0.001776439 0.000000004 -0.000194988 17 8 0.000805911 0.000000140 -0.001206160 18 1 0.000017900 -0.000045070 0.000114293 19 1 0.000017899 0.000045048 0.000114306 ------------------------------------------------------------------- Cartesian Forces: Max 0.001776439 RMS 0.000406172 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 = 0.009532342 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.89736 # 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 0.721422 -0.710770 -0.247938 2 6 0 0.721385 0.710864 -0.247778 3 6 0 1.919238 1.410734 -0.139004 4 6 0 3.121545 0.697656 -0.015091 5 6 0 3.121581 -0.697489 -0.015247 6 6 0 1.919312 -1.410602 -0.139320 7 6 0 -0.632664 -1.335630 -0.296914 8 6 0 -0.632734 1.335664 -0.296611 9 1 0 1.925513 2.499030 -0.136627 10 1 0 4.059615 1.242212 0.086981 11 1 0 4.059680 -1.242018 0.086703 12 1 0 1.925644 -2.498898 -0.137187 13 1 0 -0.857991 -1.754793 -1.298131 14 1 0 -0.858085 1.755043 -1.297732 15 16 0 -1.725212 -0.000062 0.149860 16 8 0 -1.917905 -0.000230 1.582285 17 8 0 -2.886228 0.000005 -0.711824 18 1 0 -0.716123 2.204372 0.386050 19 1 0 -0.716008 -2.204498 0.385549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421635 0.000000 3 C 2.438732 1.391583 0.000000 4 C 2.792575 2.411449 1.403344 0.000000 5 C 2.411449 2.792575 2.430133 1.395145 0.000000 6 C 1.391583 2.438732 2.821336 2.430133 1.403344 7 C 1.492112 2.454384 3.752287 4.278757 3.818497 8 C 2.454384 1.492112 2.557937 3.818497 4.278757 9 H 3.430021 2.158660 1.088317 2.165690 3.415120 10 H 3.881990 3.396789 2.158861 1.089466 2.157034 11 H 3.396789 3.881990 3.416069 2.157034 1.089466 12 H 2.158660 3.430021 3.909637 3.415120 2.165690 13 H 2.165048 3.110810 4.367739 4.847413 4.312851 14 H 3.110811 2.165049 3.028980 4.312851 4.847414 15 S 2.578636 2.578637 3.918649 4.899497 4.899497 16 O 3.289472 3.289473 4.435913 5.332421 5.332420 17 O 3.706148 3.706148 5.040911 6.088144 6.088144 18 H 3.311575 2.167655 2.801905 4.142318 4.828023 19 H 2.167656 3.311576 4.504396 4.828024 4.142319 6 7 8 9 10 6 C 0.000000 7 C 2.557937 0.000000 8 C 3.752287 2.671294 0.000000 9 H 3.909637 4.612437 2.814897 0.000000 10 H 3.416069 5.367507 4.708930 2.486762 0.000000 11 H 2.158861 4.708930 5.367507 4.312770 2.484230 12 H 1.088317 2.814897 4.612437 4.997928 4.312770 13 H 3.028981 1.108560 3.256486 5.214594 5.923126 14 H 4.367740 3.256487 1.108560 3.106460 5.134608 15 S 3.918648 1.782416 1.782416 4.433433 5.917045 16 O 4.435911 2.639418 2.639418 4.896205 6.285726 17 O 5.040912 2.652286 2.652286 5.452415 7.101120 18 H 4.504394 3.606247 1.107986 2.708921 4.880868 19 H 2.801905 1.107986 3.606247 5.419730 5.897078 11 12 13 14 15 11 H 0.000000 12 H 2.486762 0.000000 13 H 5.134608 3.106462 0.000000 14 H 5.923128 5.214596 3.509835 0.000000 15 S 5.917045 4.433432 2.434713 2.434713 0.000000 16 O 6.285724 4.896202 3.535350 3.535350 1.445328 17 O 7.101120 5.452415 2.745326 2.745325 1.445841 18 H 5.897076 5.419728 4.304832 1.748477 2.435894 19 H 4.880868 2.708920 1.748477 4.304832 2.435894 16 17 18 19 16 O 0.000000 17 O 2.490097 0.000000 18 H 2.781282 3.282364 0.000000 19 H 2.781282 3.282365 4.408870 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5098517 0.6908922 0.6146009 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8190359386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000228 0.000000 0.000342 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.989449114832E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.68D-05 Max=3.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.21D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.67D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.93D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.55D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104231 -0.000005010 0.000494380 2 6 0.000104229 0.000004900 0.000494388 3 6 0.000157964 -0.000027687 -0.000109637 4 6 0.000210707 0.000010755 -0.000774086 5 6 0.000210712 -0.000010570 -0.000774111 6 6 0.000157967 0.000027719 -0.000109665 7 6 0.000106460 -0.000072570 0.000894286 8 6 0.000106455 0.000072368 0.000894284 9 1 0.000012779 -0.000002398 -0.000009968 10 1 0.000011104 -0.000003647 -0.000111231 11 1 0.000011103 0.000003673 -0.000111234 12 1 0.000012779 0.000002401 -0.000009972 13 1 0.000017447 -0.000052513 0.000114819 14 1 0.000017445 0.000052487 0.000114827 15 16 -0.000376205 -0.000000023 0.000135078 16 8 -0.001694364 0.000000002 -0.000206161 17 8 0.000794685 0.000000136 -0.001144329 18 1 0.000017252 -0.000044983 0.000109160 19 1 0.000017251 0.000044961 0.000109172 ------------------------------------------------------------------- Cartesian Forces: Max 0.001694364 RMS 0.000388585 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 = 0.010062708 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.14166 # 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 0.722567 -0.710695 -0.241517 2 6 0 0.722530 0.710788 -0.241357 3 6 0 1.921204 1.410625 -0.140452 4 6 0 3.124379 0.697675 -0.025156 5 6 0 3.124416 -0.697505 -0.025312 6 6 0 1.921278 -1.410492 -0.140769 7 6 0 -0.631163 -1.336481 -0.285223 8 6 0 -0.631233 1.336513 -0.284920 9 1 0 1.927435 2.498929 -0.138192 10 1 0 4.063173 1.242240 0.069960 11 1 0 4.063238 -1.242042 0.069682 12 1 0 1.927566 -2.498796 -0.138753 13 1 0 -0.855824 -1.764218 -1.283069 14 1 0 -0.855917 1.764464 -1.282669 15 16 0 -1.726827 -0.000062 0.150449 16 8 0 -1.934515 -0.000231 1.580810 17 8 0 -2.878851 0.000007 -0.723352 18 1 0 -0.713564 2.199829 0.404855 19 1 0 -0.713449 -2.199959 0.404356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421483 0.000000 3 C 2.438636 1.391680 0.000000 4 C 2.792673 2.411596 1.403290 0.000000 5 C 2.411596 2.792673 2.430059 1.395180 0.000000 6 C 1.391680 2.438636 2.821118 2.430059 1.403290 7 C 1.492013 2.454734 3.752616 4.278963 3.818405 8 C 2.454734 1.492013 2.557596 3.818405 4.278963 9 H 3.429879 2.158677 1.088324 2.165634 3.415069 10 H 3.882090 3.396948 2.158855 1.089464 2.157070 11 H 3.396948 3.882090 3.416008 2.157070 1.089464 12 H 2.158677 3.429879 3.909427 3.415069 2.165634 13 H 2.164731 3.114806 4.370021 4.846161 4.308380 14 H 3.114807 2.164731 3.023617 4.308380 4.846162 15 S 2.580342 2.580343 3.922090 4.904271 4.904271 16 O 3.299352 3.299352 4.451946 5.353374 5.353373 17 O 3.702361 3.702361 5.036879 6.083831 6.083831 18 H 3.309294 2.167302 2.803963 4.143813 4.828010 19 H 2.167303 3.309294 4.502725 4.828011 4.143813 6 7 8 9 10 6 C 0.000000 7 C 2.557596 0.000000 8 C 3.752616 2.672994 0.000000 9 H 3.909427 4.612853 2.814164 0.000000 10 H 3.416008 5.367750 4.708744 2.486759 0.000000 11 H 2.158855 4.708744 5.367750 4.312741 2.484282 12 H 1.088324 2.814164 4.612853 4.997725 4.312741 13 H 3.023618 1.108660 3.265160 5.218399 5.921655 14 H 4.370023 3.265161 1.108660 3.097791 5.128330 15 S 3.922090 1.782219 1.782219 4.436428 5.922321 16 O 4.451945 2.639389 2.639389 4.910745 6.308618 17 O 5.036879 2.651464 2.651464 5.448615 7.096773 18 H 4.502724 3.603955 1.108099 2.712791 4.883272 19 H 2.803962 1.108099 3.603955 5.417395 5.897175 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 5.128330 3.097793 0.000000 14 H 5.921657 5.218401 3.528682 0.000000 15 S 5.922321 4.436428 2.434310 2.434310 0.000000 16 O 6.308616 4.910743 3.532284 3.532284 1.445360 17 O 7.096773 5.448616 2.741972 2.741972 1.445922 18 H 5.897174 5.417394 4.310800 1.748583 2.435354 19 H 4.883272 2.712790 1.748583 4.310800 2.435354 16 17 18 19 16 O 0.000000 17 O 2.490167 0.000000 18 H 2.777383 3.286418 0.000000 19 H 2.777382 3.286418 4.399788 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5111862 0.6898514 0.6135919 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7594917245 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000222 0.000000 0.000348 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.991425127604E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.67D-05 Max=3.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.19D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.68D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.53D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.42D-09 Max=3.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099112 -0.000005461 0.000470694 2 6 0.000099110 0.000005356 0.000470701 3 6 0.000146065 -0.000027054 -0.000106170 4 6 0.000190934 0.000010621 -0.000739284 5 6 0.000190938 -0.000010445 -0.000739304 6 6 0.000146066 0.000027084 -0.000106193 7 6 0.000100865 -0.000068551 0.000859675 8 6 0.000100860 0.000068358 0.000859675 9 1 0.000011794 -0.000002347 -0.000009631 10 1 0.000008985 -0.000003619 -0.000106072 11 1 0.000008985 0.000003644 -0.000106075 12 1 0.000011795 0.000002350 -0.000009634 13 1 0.000016640 -0.000049718 0.000112018 14 1 0.000016637 0.000049692 0.000112026 15 16 -0.000350226 -0.000000022 0.000129594 16 8 -0.001613933 0.000000001 -0.000216116 17 8 0.000782164 0.000000131 -0.001083998 18 1 0.000016604 -0.000044843 0.000104041 19 1 0.000016603 0.000044822 0.000104053 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613933 RMS 0.000371373 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 = 0.010633636 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.38597 # 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 0.723699 -0.710622 -0.235123 2 6 0 0.723661 0.710713 -0.234963 3 6 0 1.923100 1.410520 -0.141918 4 6 0 3.127078 0.697694 -0.035208 5 6 0 3.127115 -0.697521 -0.035365 6 6 0 1.923174 -1.410386 -0.142235 7 6 0 -0.629668 -1.337316 -0.273472 8 6 0 -0.629738 1.337344 -0.273169 9 1 0 1.929286 2.498831 -0.139774 10 1 0 4.066540 1.242267 0.052981 11 1 0 4.066606 -1.242065 0.052702 12 1 0 1.929418 -2.498697 -0.140335 13 1 0 -0.853697 -1.773671 -1.267831 14 1 0 -0.853791 1.773914 -1.267429 15 16 0 -1.728382 -0.000063 0.151039 16 8 0 -1.951069 -0.000231 1.579176 17 8 0 -2.871272 0.000008 -0.734801 18 1 0 -0.710996 2.195150 0.423749 19 1 0 -0.710881 -2.195284 0.423251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421335 0.000000 3 C 2.438543 1.391776 0.000000 4 C 2.792768 2.411739 1.403236 0.000000 5 C 2.411739 2.792768 2.429988 1.395215 0.000000 6 C 1.391776 2.438543 2.820906 2.429988 1.403236 7 C 1.491917 2.455077 3.752936 4.279156 3.818304 8 C 2.455077 1.491917 2.557258 3.818304 4.279156 9 H 3.429740 2.158693 1.088331 2.165579 3.415019 10 H 3.882186 3.397102 2.158849 1.089462 2.157106 11 H 3.397102 3.882186 3.415948 2.157106 1.089462 12 H 2.158693 3.429740 3.909222 3.415019 2.165579 13 H 2.164425 3.118820 4.372340 4.844954 4.303944 14 H 3.118821 2.164425 3.018270 4.303944 4.844954 15 S 2.581998 2.581998 3.925416 4.908874 4.908874 16 O 3.309187 3.309187 4.467837 5.374096 5.374095 17 O 3.698444 3.698444 5.032600 6.079178 6.079178 18 H 3.306958 2.166956 2.806080 4.145338 4.827983 19 H 2.166956 3.306959 4.501010 4.827984 4.145338 6 7 8 9 10 6 C 0.000000 7 C 2.557258 0.000000 8 C 3.752936 2.674660 0.000000 9 H 3.909222 4.613257 2.813441 0.000000 10 H 3.415948 5.367979 4.708550 2.486757 0.000000 11 H 2.158849 4.708550 5.367978 4.312712 2.484333 12 H 1.088331 2.813441 4.613257 4.997528 4.312712 13 H 3.018271 1.108758 3.273825 5.222239 5.920234 14 H 4.372341 3.273825 1.108758 3.089115 5.122088 15 S 3.925416 1.782029 1.782029 4.439322 5.927405 16 O 4.467835 2.639356 2.639356 4.925165 6.331247 17 O 5.032600 2.650669 2.650669 5.444588 7.092041 18 H 4.501009 3.601534 1.108210 2.716776 4.885725 19 H 2.806080 1.108210 3.601534 5.414997 5.897255 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 5.122089 3.089116 0.000000 14 H 5.920235 5.222241 3.547585 0.000000 15 S 5.927404 4.439321 2.433917 2.433917 0.000000 16 O 6.331246 4.925163 3.529131 3.529131 1.445394 17 O 7.092042 5.444588 2.738735 2.738734 1.445998 18 H 5.897254 5.414996 4.316636 1.748689 2.434831 19 H 4.885725 2.716775 1.748689 4.316637 2.434831 16 17 18 19 16 O 0.000000 17 O 2.490234 0.000000 18 H 2.773533 3.290544 0.000000 19 H 2.773533 3.290544 4.390434 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5124560 0.6888488 0.6126199 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7020623934 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000215 0.000000 0.000354 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) = -0.993313765935E-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=1.41D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.60D-04 Max=9.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.66D-05 Max=3.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.16D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.69D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.51D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094123 -0.000005927 0.000447666 2 6 0.000094121 0.000005827 0.000447673 3 6 0.000134685 -0.000026439 -0.000102639 4 6 0.000172277 0.000010465 -0.000705217 5 6 0.000172279 -0.000010298 -0.000705224 6 6 0.000134685 0.000026469 -0.000102645 7 6 0.000095386 -0.000064603 0.000825325 8 6 0.000095382 0.000064419 0.000825330 9 1 0.000010858 -0.000002299 -0.000009290 10 1 0.000006996 -0.000003592 -0.000101038 11 1 0.000006995 0.000003615 -0.000101037 12 1 0.000010858 0.000002301 -0.000009289 13 1 0.000015873 -0.000046924 0.000109187 14 1 0.000015870 0.000046902 0.000109197 15 16 -0.000325566 -0.000000020 0.000124150 16 8 -0.001535150 -0.000000006 -0.000224889 17 8 0.000768416 0.000000131 -0.001025147 18 1 0.000015958 -0.000044651 0.000098939 19 1 0.000015954 0.000044629 0.000098948 ------------------------------------------------------------------- Cartesian Forces: Max 0.001535150 RMS 0.000354527 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 = 0.011250772 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.63027 # 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 0.724815 -0.710550 -0.228756 2 6 0 0.724778 0.710640 -0.228596 3 6 0 1.924927 1.410417 -0.143401 4 6 0 3.129641 0.697712 -0.045247 5 6 0 3.129678 -0.697537 -0.045403 6 6 0 1.925001 -1.410283 -0.143718 7 6 0 -0.628181 -1.338131 -0.261664 8 6 0 -0.628251 1.338157 -0.261360 9 1 0 1.931067 2.498735 -0.141370 10 1 0 4.069719 1.242294 0.036043 11 1 0 4.069784 -1.242088 0.035765 12 1 0 1.931199 -2.498601 -0.141932 13 1 0 -0.851611 -1.783148 -1.252418 14 1 0 -0.851705 1.783387 -1.252013 15 16 0 -1.729878 -0.000063 0.151628 16 8 0 -1.967563 -0.000231 1.577382 17 8 0 -2.863492 0.000009 -0.746169 18 1 0 -0.708420 2.190333 0.442727 19 1 0 -0.708305 -2.190471 0.442230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421190 0.000000 3 C 2.438453 1.391870 0.000000 4 C 2.792860 2.411877 1.403182 0.000000 5 C 2.411877 2.792860 2.429918 1.395250 0.000000 6 C 1.391870 2.438453 2.820700 2.429918 1.403182 7 C 1.491824 2.455413 3.753247 4.279336 3.818197 8 C 2.455413 1.491824 2.556922 3.818197 4.279336 9 H 3.429605 2.158710 1.088337 2.165526 3.414972 10 H 3.882280 3.397252 2.158842 1.089460 2.157141 11 H 3.397252 3.882280 3.415889 2.157141 1.089460 12 H 2.158710 3.429605 3.909023 3.414972 2.165526 13 H 2.164132 3.122850 4.374693 4.843790 4.299546 14 H 3.122850 2.164132 3.012941 4.299546 4.843790 15 S 2.583603 2.583603 3.928625 4.913306 4.913306 16 O 3.318974 3.318975 4.483581 5.394584 5.394584 17 O 3.694396 3.694395 5.028074 6.074185 6.074185 18 H 3.304569 2.166615 2.808261 4.146896 4.827945 19 H 2.166615 3.304569 4.499251 4.827946 4.146896 6 7 8 9 10 6 C 0.000000 7 C 2.556923 0.000000 8 C 3.753247 2.676289 0.000000 9 H 3.909023 4.613650 2.812730 0.000000 10 H 3.415889 5.368192 4.708350 2.486755 0.000000 11 H 2.158842 4.708350 5.368192 4.312684 2.484381 12 H 1.088337 2.812730 4.613650 4.997336 4.312684 13 H 3.012942 1.108853 3.282473 5.226112 5.918861 14 H 4.374694 3.282474 1.108853 3.080434 5.115886 15 S 3.928625 1.781846 1.781846 4.442112 5.932296 16 O 4.483579 2.639320 2.639321 4.939459 6.353611 17 O 5.028075 2.649902 2.649902 5.440332 7.086928 18 H 4.499250 3.598981 1.108318 2.720877 4.888229 19 H 2.808260 1.108318 3.598981 5.412534 5.897319 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 5.115886 3.080436 0.000000 14 H 5.918862 5.226113 3.566535 0.000000 15 S 5.932296 4.442112 2.433534 2.433534 0.000000 16 O 6.353610 4.939457 3.525891 3.525891 1.445431 17 O 7.086928 5.440332 2.735617 2.735617 1.446070 18 H 5.897318 5.412533 4.322334 1.748794 2.434327 19 H 4.888229 2.720877 1.748794 4.322334 2.434327 16 17 18 19 16 O 0.000000 17 O 2.490297 0.000000 18 H 2.769739 3.294742 0.000000 19 H 2.769738 3.294742 4.380803 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5136627 0.6878841 0.6116846 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6467485558 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000209 0.000000 0.000361 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995116765397E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.65D-05 Max=3.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.13D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.49D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089233 -0.000006331 0.000425274 2 6 0.000089233 0.000006240 0.000425276 3 6 0.000123888 -0.000025846 -0.000099023 4 6 0.000154664 0.000010359 -0.000671872 5 6 0.000154666 -0.000010200 -0.000671888 6 6 0.000123888 0.000025875 -0.000099029 7 6 0.000090042 -0.000060757 0.000791248 8 6 0.000090039 0.000060582 0.000791257 9 1 0.000009965 -0.000002251 -0.000008940 10 1 0.000005132 -0.000003566 -0.000096118 11 1 0.000005132 0.000003588 -0.000096120 12 1 0.000009965 0.000002254 -0.000008944 13 1 0.000015141 -0.000044137 0.000106327 14 1 0.000015140 0.000044109 0.000106334 15 16 -0.000302216 -0.000000021 0.000118731 16 8 -0.001458015 -0.000000003 -0.000232463 17 8 0.000753487 0.000000126 -0.000967774 18 1 0.000015309 -0.000044401 0.000093855 19 1 0.000015309 0.000044383 0.000093870 ------------------------------------------------------------------- Cartesian Forces: Max 0.001458015 RMS 0.000338042 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 = 0.011915247 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.87457 # 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 0.725916 -0.710480 -0.222415 2 6 0 0.725879 0.710569 -0.222255 3 6 0 1.926682 1.410317 -0.144899 4 6 0 3.132069 0.697731 -0.055272 5 6 0 3.132106 -0.697553 -0.055429 6 6 0 1.926756 -1.410183 -0.145216 7 6 0 -0.626701 -1.338927 -0.249798 8 6 0 -0.626772 1.338951 -0.249495 9 1 0 1.932777 2.498642 -0.142980 10 1 0 4.072710 1.242319 0.019147 11 1 0 4.072775 -1.242109 0.018868 12 1 0 1.932909 -2.498508 -0.143543 13 1 0 -0.849565 -1.792643 -1.236830 14 1 0 -0.849660 1.792879 -1.236424 15 16 0 -1.731316 -0.000063 0.152216 16 8 0 -1.983995 -0.000231 1.575428 17 8 0 -2.855512 0.000011 -0.757453 18 1 0 -0.705837 2.185377 0.461783 19 1 0 -0.705722 -2.185519 0.461287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421049 0.000000 3 C 2.438366 1.391963 0.000000 4 C 2.792950 2.412012 1.403128 0.000000 5 C 2.412012 2.792950 2.429849 1.395284 0.000000 6 C 1.391963 2.438366 2.820500 2.429849 1.403128 7 C 1.491733 2.455741 3.753547 4.279506 3.818084 8 C 2.455741 1.491733 2.556591 3.818084 4.279506 9 H 3.429474 2.158725 1.088344 2.165473 3.414926 10 H 3.882371 3.397398 2.158835 1.089459 2.157175 11 H 3.397398 3.882371 3.415831 2.157175 1.089459 12 H 2.158725 3.429474 3.908830 3.414926 2.165473 13 H 2.163852 3.126892 4.377079 4.842670 4.295187 14 H 3.126893 2.163852 3.007633 4.295187 4.842671 15 S 2.585155 2.585156 3.931717 4.917568 4.917568 16 O 3.328710 3.328711 4.499174 5.414836 5.414835 17 O 3.690215 3.690215 5.023302 6.068854 6.068854 18 H 3.302125 2.166281 2.810505 4.148489 4.827898 19 H 2.166281 3.302125 4.497449 4.827898 4.148489 6 7 8 9 10 6 C 0.000000 7 C 2.556591 0.000000 8 C 3.753547 2.677878 0.000000 9 H 3.908830 4.614031 2.812031 0.000000 10 H 3.415831 5.368392 4.708145 2.486754 0.000000 11 H 2.158835 4.708145 5.368391 4.312656 2.484428 12 H 1.088344 2.812031 4.614031 4.997150 4.312656 13 H 3.007633 1.108945 3.291101 5.230016 5.917539 14 H 4.377079 3.291101 1.108945 3.071755 5.109726 15 S 3.931717 1.781670 1.781670 4.444800 5.936997 16 O 4.499173 2.639282 2.639282 4.953625 6.375705 17 O 5.023302 2.649163 2.649163 5.435848 7.081433 18 H 4.497449 3.596294 1.108424 2.725098 4.890787 19 H 2.810505 1.108424 3.596294 5.410008 5.897370 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 5.109726 3.071756 0.000000 14 H 5.917540 5.230017 3.585521 0.000000 15 S 5.936997 4.444799 2.433162 2.433162 0.000000 16 O 6.375704 4.953623 3.522566 3.522566 1.445469 17 O 7.081433 5.435849 2.732623 2.732623 1.446138 18 H 5.897369 5.410007 4.327884 1.748898 2.433841 19 H 4.890787 2.725097 1.748898 4.327885 2.433841 16 17 18 19 16 O 0.000000 17 O 2.490357 0.000000 18 H 2.766004 3.299009 0.000000 19 H 2.766003 3.299009 4.370895 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5148080 0.6869574 0.6107861 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5935502588 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000203 0.000000 0.000367 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.996835825233E-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 0.000084466 -0.000006728 0.000403491 2 6 0.000084465 0.000006639 0.000403494 3 6 0.000113606 -0.000025273 -0.000095346 4 6 0.000138085 0.000010251 -0.000639243 5 6 0.000138088 -0.000010100 -0.000639256 6 6 0.000113605 0.000025300 -0.000095359 7 6 0.000084819 -0.000057012 0.000757456 8 6 0.000084816 0.000056842 0.000757458 9 1 0.000009119 -0.000002205 -0.000008592 10 1 0.000003388 -0.000003539 -0.000091318 11 1 0.000003388 0.000003561 -0.000091319 12 1 0.000009120 0.000002208 -0.000008594 13 1 0.000014471 -0.000041349 0.000103438 14 1 0.000014469 0.000041327 0.000103445 15 16 -0.000280111 -0.000000019 0.000113339 16 8 -0.001382526 0.000000004 -0.000238833 17 8 0.000737403 0.000000114 -0.000911880 18 1 0.000014665 -0.000044098 0.000088804 19 1 0.000014663 0.000044080 0.000088814 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382526 RMS 0.000321908 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 = 0.012632730 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.11887 # 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 0.727001 -0.710412 -0.216099 2 6 0 0.726963 0.710499 -0.215939 3 6 0 1.928367 1.410221 -0.146412 4 6 0 3.134362 0.697749 -0.065283 5 6 0 3.134398 -0.697569 -0.065440 6 6 0 1.928441 -1.410086 -0.146729 7 6 0 -0.625229 -1.339702 -0.237879 8 6 0 -0.625300 1.339723 -0.237575 9 1 0 1.934416 2.498552 -0.144604 10 1 0 4.075514 1.242343 0.002292 11 1 0 4.075579 -1.242129 0.002012 12 1 0 1.934547 -2.498418 -0.145167 13 1 0 -0.847558 -1.802151 -1.221070 14 1 0 -0.847653 1.802383 -1.220662 15 16 0 -1.732694 -0.000063 0.152804 16 8 0 -2.000362 -0.000231 1.573314 17 8 0 -2.847332 0.000012 -0.768651 18 1 0 -0.703249 2.180281 0.480910 19 1 0 -0.703134 -2.180427 0.480416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420912 0.000000 3 C 2.438282 1.392054 0.000000 4 C 2.793036 2.412142 1.403076 0.000000 5 C 2.412142 2.793036 2.429783 1.395318 0.000000 6 C 1.392054 2.438282 2.820307 2.429783 1.403076 7 C 1.491646 2.456060 3.753837 4.279664 3.817967 8 C 2.456060 1.491646 2.556265 3.817967 4.279664 9 H 3.429346 2.158741 1.088350 2.165423 3.414882 10 H 3.882459 3.397539 2.158828 1.089457 2.157208 11 H 3.397539 3.882459 3.415774 2.157208 1.089457 12 H 2.158741 3.429346 3.908643 3.414882 2.165423 13 H 2.163584 3.130945 4.379495 4.841594 4.290869 14 H 3.130946 2.163584 3.002347 4.290869 4.841594 15 S 2.586655 2.586655 3.934691 4.921660 4.921660 16 O 3.338392 3.338392 4.514614 5.434847 5.434847 17 O 3.685902 3.685902 5.018284 6.063186 6.063186 18 H 3.299627 2.165955 2.812814 4.150118 4.827842 19 H 2.165955 3.299628 4.495604 4.827842 4.150118 6 7 8 9 10 6 C 0.000000 7 C 2.556265 0.000000 8 C 3.753837 2.679425 0.000000 9 H 3.908643 4.614399 2.811347 0.000000 10 H 3.415774 5.368578 4.707937 2.486753 0.000000 11 H 2.158828 4.707937 5.368578 4.312630 2.484473 12 H 1.088350 2.811347 4.614399 4.996970 4.312630 13 H 3.002348 1.109033 3.299702 5.233947 5.916265 14 H 4.379496 3.299702 1.109033 3.063080 5.103610 15 S 3.934691 1.781500 1.781500 4.447384 5.941507 16 O 4.514613 2.639241 2.639241 4.967659 6.397528 17 O 5.018284 2.648452 2.648451 5.431137 7.075559 18 H 4.495604 3.593470 1.108528 2.729439 4.893401 19 H 2.812814 1.108528 3.593470 5.407418 5.897409 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.103610 3.063081 0.000000 14 H 5.916266 5.233948 3.604534 0.000000 15 S 5.941507 4.447383 2.432800 2.432800 0.000000 16 O 6.397528 4.967657 3.519156 3.519156 1.445508 17 O 7.075559 5.431138 2.729757 2.729757 1.446202 18 H 5.897409 5.407417 4.333281 1.749001 2.433374 19 H 4.893401 2.729438 1.749001 4.333281 2.433374 16 17 18 19 16 O 0.000000 17 O 2.490414 0.000000 18 H 2.762332 3.303342 0.000000 19 H 2.762332 3.303342 4.360708 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5158934 0.6860684 0.6099241 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5424677490 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000196 0.000000 0.000372 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.998472605220E-01 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.63D-05 Max=3.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.08D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 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 0.000079872 -0.000007194 0.000382326 2 6 0.000079871 0.000007109 0.000382332 3 6 0.000103768 -0.000024719 -0.000091637 4 6 0.000122556 0.000010073 -0.000607306 5 6 0.000122558 -0.000009931 -0.000607308 6 6 0.000103767 0.000024745 -0.000091636 7 6 0.000079712 -0.000053335 0.000723943 8 6 0.000079708 0.000053174 0.000723951 9 1 0.000008318 -0.000002162 -0.000008241 10 1 0.000001760 -0.000003514 -0.000086635 11 1 0.000001759 0.000003534 -0.000086632 12 1 0.000008317 0.000002164 -0.000008239 13 1 0.000013814 -0.000038584 0.000100522 14 1 0.000013811 0.000038563 0.000100530 15 16 -0.000259165 -0.000000017 0.000108001 16 8 -0.001308677 -0.000000004 -0.000244093 17 8 0.000720210 0.000000114 -0.000857436 18 1 0.000014022 -0.000043739 0.000083775 19 1 0.000014019 0.000043720 0.000083784 ------------------------------------------------------------------- Cartesian Forces: Max 0.001308677 RMS 0.000306117 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 = 0.013413847 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.36317 # 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 0.728069 -0.710346 -0.209807 2 6 0 0.728031 0.710432 -0.209647 3 6 0 1.929979 1.410127 -0.147940 4 6 0 3.136520 0.697767 -0.075281 5 6 0 3.136557 -0.697585 -0.075438 6 6 0 1.930053 -1.409992 -0.148257 7 6 0 -0.623766 -1.340455 -0.225906 8 6 0 -0.623836 1.340473 -0.225603 9 1 0 1.935982 2.498466 -0.146241 10 1 0 4.078132 1.242367 -0.014523 11 1 0 4.078197 -1.242149 -0.014802 12 1 0 1.936113 -2.498331 -0.146804 13 1 0 -0.845589 -1.811667 -1.205140 14 1 0 -0.845684 1.811896 -1.204729 15 16 0 -1.734013 -0.000063 0.153391 16 8 0 -2.016660 -0.000231 1.571038 17 8 0 -2.838955 0.000014 -0.779762 18 1 0 -0.700656 2.175044 0.500103 19 1 0 -0.700542 -2.175194 0.499610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420778 0.000000 3 C 2.438201 1.392142 0.000000 4 C 2.793120 2.412267 1.403024 0.000000 5 C 2.412267 2.793120 2.429720 1.395352 0.000000 6 C 1.392142 2.438201 2.820120 2.429720 1.403024 7 C 1.491561 2.456371 3.754117 4.279812 3.817846 8 C 2.456371 1.491561 2.555945 3.817846 4.279812 9 H 3.429223 2.158756 1.088356 2.165373 3.414840 10 H 3.882544 3.397676 2.158820 1.089455 2.157241 11 H 3.397676 3.882544 3.415719 2.157241 1.089455 12 H 2.158756 3.429223 3.908463 3.414840 2.165373 13 H 2.163329 3.135007 4.381941 4.840561 4.286594 14 H 3.135008 2.163329 2.997087 4.286594 4.840562 15 S 2.588100 2.588100 3.937547 4.925581 4.925581 16 O 3.348016 3.348016 4.529896 5.454616 5.454615 17 O 3.681456 3.681456 5.013019 6.057182 6.057182 18 H 3.297075 2.165636 2.815190 4.151787 4.827778 19 H 2.165636 3.297075 4.493717 4.827779 4.151787 6 7 8 9 10 6 C 0.000000 7 C 2.555945 0.000000 8 C 3.754117 2.680929 0.000000 9 H 3.908463 4.614756 2.810679 0.000000 10 H 3.415719 5.368752 4.707726 2.486753 0.000000 11 H 2.158820 4.707726 5.368752 4.312605 2.484516 12 H 1.088356 2.810679 4.614756 4.996796 4.312605 13 H 2.997087 1.109119 3.308271 5.237905 5.915041 14 H 4.381942 3.308271 1.109119 3.054414 5.097540 15 S 3.937547 1.781338 1.781338 4.449864 5.945827 16 O 4.529895 2.639198 2.639198 4.981557 6.419076 17 O 5.013019 2.647768 2.647768 5.426199 7.069309 18 H 4.493716 3.590507 1.108629 2.733902 4.896074 19 H 2.815190 1.108629 3.590507 5.404765 5.897438 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.097541 3.054414 0.000000 14 H 5.915042 5.237906 3.623563 0.000000 15 S 5.945826 4.449863 2.432450 2.432450 0.000000 16 O 6.419076 4.981556 3.515661 3.515661 1.445550 17 O 7.069309 5.426200 2.727021 2.727021 1.446261 18 H 5.897438 5.404764 4.338517 1.749103 2.432926 19 H 4.896074 2.733902 1.749103 4.338517 2.432926 16 17 18 19 16 O 0.000000 17 O 2.490468 0.000000 18 H 2.758730 3.307739 0.000000 19 H 2.758730 3.307739 4.350239 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5169207 0.6852170 0.6090986 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4934999245 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000190 0.000000 0.000378 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100002872279 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.63D-04 Max=9.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.62D-05 Max=3.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.05D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.72D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.03D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 32 RMS=6.43D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075370 -0.000007543 0.000361735 2 6 0.000075370 0.000007466 0.000361734 3 6 0.000094537 -0.000024188 -0.000087849 4 6 0.000107947 0.000009990 -0.000576044 5 6 0.000107949 -0.000009854 -0.000576061 6 6 0.000094537 0.000024212 -0.000087854 7 6 0.000074740 -0.000049799 0.000690720 8 6 0.000074737 0.000049646 0.000690726 9 1 0.000007558 -0.000002120 -0.000007882 10 1 0.000000244 -0.000003489 -0.000082063 11 1 0.000000244 0.000003508 -0.000082067 12 1 0.000007558 0.000002122 -0.000007887 13 1 0.000013182 -0.000035829 0.000097574 14 1 0.000013181 0.000035804 0.000097581 15 16 -0.000239440 -0.000000019 0.000102745 16 8 -0.001236441 0.000000005 -0.000248239 17 8 0.000701967 0.000000105 -0.000804441 18 1 0.000013381 -0.000043321 0.000078780 19 1 0.000013380 0.000043306 0.000078793 ------------------------------------------------------------------- Cartesian Forces: Max 0.001236441 RMS 0.000290660 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 = 0.014256520 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.60748 # 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 0.729119 -0.710282 -0.203538 2 6 0 0.729082 0.710367 -0.203378 3 6 0 1.931519 1.410037 -0.149481 4 6 0 3.138544 0.697785 -0.085264 5 6 0 3.138580 -0.697600 -0.085421 6 6 0 1.931593 -1.409902 -0.149798 7 6 0 -0.622311 -1.341185 -0.213883 8 6 0 -0.622382 1.341201 -0.213580 9 1 0 1.937476 2.498382 -0.147889 10 1 0 4.080565 1.242389 -0.031298 11 1 0 4.080630 -1.242167 -0.031578 12 1 0 1.937607 -2.498247 -0.148452 13 1 0 -0.843657 -1.821187 -1.189040 14 1 0 -0.843753 1.821412 -1.188628 15 16 0 -1.735273 -0.000063 0.153976 16 8 0 -2.032887 -0.000231 1.568601 17 8 0 -2.830382 0.000015 -0.790782 18 1 0 -0.698060 2.169667 0.519355 19 1 0 -0.697946 -2.169821 0.518864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420649 0.000000 3 C 2.438123 1.392228 0.000000 4 C 2.793200 2.412388 1.402974 0.000000 5 C 2.412388 2.793200 2.429658 1.395385 0.000000 6 C 1.392228 2.438123 2.819939 2.429658 1.402974 7 C 1.491479 2.456672 3.754387 4.279950 3.817723 8 C 2.456672 1.491479 2.555632 3.817723 4.279950 9 H 3.429104 2.158771 1.088362 2.165326 3.414800 10 H 3.882626 3.397808 2.158812 1.089454 2.157272 11 H 3.397808 3.882626 3.415665 2.157272 1.089454 12 H 2.158771 3.429104 3.908289 3.414800 2.165326 13 H 2.163087 3.139076 4.384415 4.839572 4.282363 14 H 3.139076 2.163087 2.991854 4.282363 4.839572 15 S 2.589490 2.589490 3.940284 4.929332 4.929332 16 O 3.357578 3.357578 4.545017 5.474138 5.474138 17 O 3.676877 3.676877 5.007508 6.050844 6.050844 18 H 3.294469 2.165325 2.817635 4.153496 4.827710 19 H 2.165325 3.294469 4.491788 4.827711 4.153496 6 7 8 9 10 6 C 0.000000 7 C 2.555632 0.000000 8 C 3.754387 2.682386 0.000000 9 H 3.908289 4.615099 2.810027 0.000000 10 H 3.415665 5.368914 4.707515 2.486753 0.000000 11 H 2.158812 4.707515 5.368914 4.312580 2.484557 12 H 1.088362 2.810027 4.615099 4.996629 4.312580 13 H 2.991854 1.109201 3.316803 5.241886 5.913867 14 H 4.384416 3.316803 1.109201 3.045761 5.091520 15 S 3.940284 1.781183 1.781183 4.452240 5.949957 16 O 4.545016 2.639153 2.639154 4.995316 6.440347 17 O 5.007508 2.647113 2.647113 5.421035 7.062683 18 H 4.491788 3.587402 1.108727 2.738489 4.898808 19 H 2.817635 1.108727 3.587403 5.402049 5.897459 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.091520 3.045761 0.000000 14 H 5.913867 5.241887 3.642598 0.000000 15 S 5.949957 4.452239 2.432111 2.432111 0.000000 16 O 6.440347 4.995316 3.512083 3.512083 1.445592 17 O 7.062683 5.421035 2.724420 2.724419 1.446316 18 H 5.897459 5.402048 4.343584 1.749203 2.432497 19 H 4.898808 2.738488 1.749203 4.343584 2.432497 16 17 18 19 16 O 0.000000 17 O 2.490519 0.000000 18 H 2.755202 3.312196 0.000000 19 H 2.755202 3.312196 4.339488 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5178913 0.6844032 0.6083094 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4466470745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000184 0.000000 0.000384 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100150575050 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.60D-05 Max=3.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.03D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.42D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071030 -0.000007956 0.000341716 2 6 0.000071028 0.000007880 0.000341722 3 6 0.000085736 -0.000023678 -0.000084042 4 6 0.000094320 0.000009844 -0.000545460 5 6 0.000094322 -0.000009716 -0.000545466 6 6 0.000085734 0.000023701 -0.000084049 7 6 0.000069882 -0.000046352 0.000657790 8 6 0.000069879 0.000046204 0.000657793 9 1 0.000006842 -0.000002079 -0.000007529 10 1 -0.000001167 -0.000003466 -0.000077598 11 1 -0.000001168 0.000003484 -0.000077597 12 1 0.000006842 0.000002082 -0.000007529 13 1 0.000012587 -0.000033091 0.000094601 14 1 0.000012585 0.000033072 0.000094606 15 16 -0.000220789 -0.000000016 0.000097544 16 8 -0.001165821 0.000000005 -0.000251277 17 8 0.000682672 0.000000097 -0.000752881 18 1 0.000012743 -0.000042847 0.000073822 19 1 0.000012741 0.000042833 0.000073831 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165821 RMS 0.000275528 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 = 0.015173513 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.85178 # 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 0.730152 -0.710221 -0.197292 2 6 0 0.730114 0.710304 -0.197132 3 6 0 1.932987 1.409951 -0.151034 4 6 0 3.140433 0.697802 -0.095233 5 6 0 3.140470 -0.697615 -0.095390 6 6 0 1.933061 -1.409815 -0.151352 7 6 0 -0.620865 -1.341891 -0.201811 8 6 0 -0.620936 1.341904 -0.201508 9 1 0 1.938897 2.498302 -0.149548 10 1 0 4.082813 1.242411 -0.048034 11 1 0 4.082879 -1.242185 -0.048314 12 1 0 1.939029 -2.498166 -0.150111 13 1 0 -0.841761 -1.830704 -1.172773 14 1 0 -0.841857 1.830925 -1.172359 15 16 0 -1.736474 -0.000063 0.154560 16 8 0 -2.049040 -0.000231 1.566001 17 8 0 -2.821613 0.000017 -0.801710 18 1 0 -0.695463 2.164148 0.538660 19 1 0 -0.695349 -2.164306 0.538170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420525 0.000000 3 C 2.438049 1.392312 0.000000 4 C 2.793278 2.412504 1.402924 0.000000 5 C 2.412504 2.793278 2.429598 1.395418 0.000000 6 C 1.392312 2.438049 2.819766 2.429598 1.402924 7 C 1.491400 2.456963 3.754646 4.280078 3.817598 8 C 2.456963 1.491400 2.555327 3.817598 4.280078 9 H 3.428989 2.158786 1.088368 2.165280 3.414761 10 H 3.882704 3.397935 2.158804 1.089453 2.157303 11 H 3.397935 3.882704 3.415613 2.157303 1.089453 12 H 2.158786 3.428989 3.908122 3.414761 2.165280 13 H 2.162858 3.143149 4.386914 4.838626 4.278178 14 H 3.143149 2.162858 2.986651 4.278178 4.838627 15 S 2.590824 2.590824 3.942901 4.932914 4.932914 16 O 3.367075 3.367075 4.559973 5.493412 5.493412 17 O 3.672164 3.672164 5.001751 6.044171 6.044171 18 H 3.291808 2.165023 2.820149 4.155248 4.827638 19 H 2.165023 3.291808 4.489818 4.827638 4.155248 6 7 8 9 10 6 C 0.000000 7 C 2.555327 0.000000 8 C 3.754646 2.683794 0.000000 9 H 3.908122 4.615430 2.809395 0.000000 10 H 3.415613 5.369064 4.707304 2.486754 0.000000 11 H 2.158804 4.707304 5.369064 4.312557 2.484596 12 H 1.088368 2.809395 4.615430 4.996467 4.312557 13 H 2.986651 1.109279 3.325291 5.245888 5.912741 14 H 4.386915 3.325291 1.109279 3.037125 5.085552 15 S 3.942901 1.781035 1.781035 4.454511 5.953897 16 O 4.559973 2.639108 2.639108 5.008934 6.461338 17 O 5.001751 2.646486 2.646485 5.415644 7.055684 18 H 4.489818 3.584155 1.108823 2.743200 4.901605 19 H 2.820149 1.108823 3.584155 5.399271 5.897474 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 5.085552 3.037126 0.000000 14 H 5.912741 5.245888 3.661629 0.000000 15 S 5.953897 4.454510 2.431783 2.431783 0.000000 16 O 6.461338 5.008933 3.508423 3.508423 1.445636 17 O 7.055684 5.415644 2.721955 2.721955 1.446367 18 H 5.897473 5.399270 4.348476 1.749301 2.432087 19 H 4.901605 2.743199 1.749301 4.348476 2.432087 16 17 18 19 16 O 0.000000 17 O 2.490567 0.000000 18 H 2.751751 3.316710 0.000000 19 H 2.751751 3.316711 4.328454 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5188068 0.6836269 0.6075564 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4019086641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000178 0.000000 0.000389 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100290521311 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=6.41D-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 0.000066820 -0.000008333 0.000322242 2 6 0.000066820 0.000008262 0.000322246 3 6 0.000077440 -0.000023188 -0.000080204 4 6 0.000081596 0.000009718 -0.000515521 5 6 0.000081597 -0.000009597 -0.000515529 6 6 0.000077439 0.000023211 -0.000080204 7 6 0.000065151 -0.000043031 0.000625151 8 6 0.000065148 0.000042892 0.000625157 9 1 0.000006167 -0.000002040 -0.000007169 10 1 -0.000002474 -0.000003444 -0.000073231 11 1 -0.000002474 0.000003460 -0.000073231 12 1 0.000006167 0.000002042 -0.000007170 13 1 0.000012020 -0.000030376 0.000091596 14 1 0.000012018 0.000030356 0.000091603 15 16 -0.000203239 -0.000000016 0.000092419 16 8 -0.001096789 0.000000005 -0.000253230 17 8 0.000662378 0.000000094 -0.000702737 18 1 0.000012109 -0.000042315 0.000068901 19 1 0.000012106 0.000042301 0.000068911 ------------------------------------------------------------------- Cartesian Forces: Max 0.001096789 RMS 0.000260710 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 = 0.016172477 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.09608 # 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 0.731166 -0.710162 -0.191068 2 6 0 0.731128 0.710243 -0.190908 3 6 0 1.934381 1.409868 -0.152600 4 6 0 3.142189 0.697819 -0.105187 5 6 0 3.142225 -0.697630 -0.105344 6 6 0 1.934455 -1.409732 -0.152918 7 6 0 -0.619428 -1.342571 -0.189692 8 6 0 -0.619499 1.342581 -0.189389 9 1 0 1.940246 2.498225 -0.151217 10 1 0 4.084879 1.242431 -0.064731 11 1 0 4.084944 -1.242202 -0.065011 12 1 0 1.940377 -2.498088 -0.151781 13 1 0 -0.839901 -1.840213 -1.156341 14 1 0 -0.839998 1.840431 -1.155925 15 16 0 -1.737616 -0.000063 0.155141 16 8 0 -2.065115 -0.000231 1.563239 17 8 0 -2.812650 0.000018 -0.812543 18 1 0 -0.692865 2.158487 0.558012 19 1 0 -0.692752 -2.158650 0.557524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420405 0.000000 3 C 2.437977 1.392393 0.000000 4 C 2.793352 2.412616 1.402876 0.000000 5 C 2.412616 2.793352 2.429541 1.395449 0.000000 6 C 1.392393 2.437977 2.819600 2.429541 1.402876 7 C 1.491324 2.457244 3.754895 4.280198 3.817473 8 C 2.457244 1.491324 2.555030 3.817473 4.280198 9 H 3.428878 2.158800 1.088373 2.165235 3.414725 10 H 3.882779 3.398056 2.158796 1.089451 2.157332 11 H 3.398056 3.882779 3.415563 2.157332 1.089451 12 H 2.158800 3.428878 3.907961 3.414725 2.165235 13 H 2.162642 3.147224 4.389438 4.837723 4.274040 14 H 3.147225 2.162642 2.981480 4.274040 4.837724 15 S 2.592101 2.592101 3.945399 4.936325 4.936325 16 O 3.376504 3.376504 4.574762 5.512434 5.512434 17 O 3.667318 3.667317 4.995749 6.037167 6.037167 18 H 3.289093 2.164729 2.822733 4.157045 4.827563 19 H 2.164729 3.289093 4.487808 4.827564 4.157045 6 7 8 9 10 6 C 0.000000 7 C 2.555030 0.000000 8 C 3.754895 2.685152 0.000000 9 H 3.907961 4.615747 2.808783 0.000000 10 H 3.415563 5.369204 4.707094 2.486755 0.000000 11 H 2.158796 4.707094 5.369204 4.312534 2.484633 12 H 1.088373 2.808783 4.615747 4.996313 4.312534 13 H 2.981480 1.109354 3.333730 5.249908 5.911663 14 H 4.389438 3.333730 1.109354 3.028512 5.079637 15 S 3.945399 1.780894 1.780894 4.456677 5.957650 16 O 4.574762 2.639063 2.639063 5.022405 6.482046 17 O 4.995749 2.645886 2.645886 5.410029 7.048313 18 H 4.487808 3.580763 1.108915 2.748036 4.904468 19 H 2.822733 1.108915 3.580763 5.396431 5.897484 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 5.079637 3.028512 0.000000 14 H 5.911664 5.249908 3.680644 0.000000 15 S 5.957650 4.456677 2.431467 2.431467 0.000000 16 O 6.482046 5.022405 3.504683 3.504683 1.445681 17 O 7.048314 5.410029 2.719630 2.719630 1.446413 18 H 5.897483 5.396431 4.353186 1.749396 2.431697 19 H 4.904468 2.748036 1.749396 4.353187 2.431697 16 17 18 19 16 O 0.000000 17 O 2.490613 0.000000 18 H 2.748384 3.321280 0.000000 19 H 2.748384 3.321280 4.317137 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5196686 0.6828878 0.6068395 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3592833885 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000171 0.000000 0.000394 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100422858507 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=9.82D-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 0.000062755 -0.000008701 0.000303287 2 6 0.000062754 0.000008635 0.000303291 3 6 0.000069618 -0.000022721 -0.000076335 4 6 0.000069759 0.000009590 -0.000486211 5 6 0.000069760 -0.000009477 -0.000486216 6 6 0.000069616 0.000022742 -0.000076335 7 6 0.000060538 -0.000039834 0.000592806 8 6 0.000060536 0.000039703 0.000592812 9 1 0.000005532 -0.000002003 -0.000006810 10 1 -0.000003682 -0.000003422 -0.000068966 11 1 -0.000003682 0.000003438 -0.000068965 12 1 0.000005532 0.000002005 -0.000006810 13 1 0.000011481 -0.000027684 0.000088564 14 1 0.000011480 0.000027664 0.000088569 15 16 -0.000186752 -0.000000014 0.000087368 16 8 -0.001029322 0.000000005 -0.000254127 17 8 0.000641125 0.000000088 -0.000653977 18 1 0.000011477 -0.000041725 0.000064022 19 1 0.000011475 0.000041712 0.000064031 ------------------------------------------------------------------- Cartesian Forces: Max 0.001029322 RMS 0.000246196 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 = 0.017266725 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.34038 # 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 0.732161 -0.710105 -0.184864 2 6 0 0.732123 0.710185 -0.184704 3 6 0 1.935701 1.409789 -0.154176 4 6 0 3.143810 0.697836 -0.115127 5 6 0 3.143847 -0.697644 -0.115285 6 6 0 1.935775 -1.409652 -0.154494 7 6 0 -0.618000 -1.343225 -0.177528 8 6 0 -0.618071 1.343233 -0.177225 9 1 0 1.941521 2.498151 -0.152895 10 1 0 4.086762 1.242451 -0.081391 11 1 0 4.086827 -1.242217 -0.081671 12 1 0 1.941652 -2.498014 -0.153459 13 1 0 -0.838075 -1.849710 -1.139747 14 1 0 -0.838172 1.849924 -1.139329 15 16 0 -1.738700 -0.000063 0.155721 16 8 0 -2.081110 -0.000231 1.560314 17 8 0 -2.803495 0.000019 -0.823281 18 1 0 -0.690269 2.152685 0.577405 19 1 0 -0.690156 -2.152852 0.576918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420289 0.000000 3 C 2.437909 1.392471 0.000000 4 C 2.793423 2.412722 1.402829 0.000000 5 C 2.412722 2.793423 2.429486 1.395480 0.000000 6 C 1.392471 2.437909 2.819441 2.429486 1.402829 7 C 1.491251 2.457515 3.755133 4.280309 3.817348 8 C 2.457515 1.491251 2.554743 3.817348 4.280309 9 H 3.428772 2.158814 1.088378 2.165193 3.414690 10 H 3.882851 3.398173 2.158787 1.089450 2.157361 11 H 3.398173 3.882851 3.415514 2.157361 1.089450 12 H 2.158814 3.428772 3.907807 3.414690 2.165193 13 H 2.162439 3.151300 4.391983 4.836863 4.269951 14 H 3.151300 2.162439 2.976343 4.269951 4.836863 15 S 2.593320 2.593320 3.947776 4.939567 4.939567 16 O 3.385862 3.385862 4.589379 5.531202 5.531202 17 O 3.662337 3.662337 4.989502 6.029832 6.029832 18 H 3.286324 2.164444 2.825389 4.158888 4.827488 19 H 2.164444 3.286324 4.485759 4.827488 4.158888 6 7 8 9 10 6 C 0.000000 7 C 2.554743 0.000000 8 C 3.755133 2.686458 0.000000 9 H 3.907807 4.616051 2.808191 0.000000 10 H 3.415514 5.369334 4.706888 2.486756 0.000000 11 H 2.158787 4.706888 5.369334 4.312513 2.484668 12 H 1.088378 2.808191 4.616051 4.996165 4.312513 13 H 2.976343 1.109425 3.342115 5.253943 5.910634 14 H 4.391983 3.342115 1.109425 3.019924 5.073779 15 S 3.947776 1.780760 1.780760 4.458738 5.961213 16 O 4.589379 2.639018 2.639018 5.035728 6.502468 17 O 4.989502 2.645314 2.645314 5.404188 7.040574 18 H 4.485758 3.577224 1.109005 2.752999 4.907399 19 H 2.825389 1.109005 3.577224 5.393531 5.897490 11 12 13 14 15 11 H 0.000000 12 H 2.486756 0.000000 13 H 5.073779 3.019925 0.000000 14 H 5.910634 5.253944 3.699634 0.000000 15 S 5.961213 4.458738 2.431163 2.431163 0.000000 16 O 6.502468 5.035728 3.500862 3.500862 1.445727 17 O 7.040574 5.404189 2.717448 2.717448 1.446456 18 H 5.897490 5.393531 4.357708 1.749489 2.431327 19 H 4.907399 2.752999 1.749489 4.357709 2.431327 16 17 18 19 16 O 0.000000 17 O 2.490656 0.000000 18 H 2.745104 3.325900 0.000000 19 H 2.745104 3.325900 4.305537 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5204782 0.6821859 0.6061587 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3187703913 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000165 0.000000 0.000399 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100547728791 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=4.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.57D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.94D-06 Max=7.89D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.38D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058844 -0.000009081 0.000284829 2 6 0.000058843 0.000009019 0.000284833 3 6 0.000062239 -0.000022277 -0.000072447 4 6 0.000058790 0.000009442 -0.000457505 5 6 0.000058790 -0.000009336 -0.000457506 6 6 0.000062237 0.000022297 -0.000072441 7 6 0.000056040 -0.000036758 0.000560753 8 6 0.000056038 0.000036634 0.000560760 9 1 0.000004936 -0.000001968 -0.000006451 10 1 -0.000004794 -0.000003401 -0.000064799 11 1 -0.000004795 0.000003416 -0.000064797 12 1 0.000004936 0.000001969 -0.000006449 13 1 0.000010969 -0.000025018 0.000085503 14 1 0.000010967 0.000025000 0.000085508 15 16 -0.000171294 -0.000000014 0.000082392 16 8 -0.000963394 0.000000003 -0.000253993 17 8 0.000618948 0.000000086 -0.000606569 18 1 0.000010851 -0.000041076 0.000059186 19 1 0.000010849 0.000041063 0.000059195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963394 RMS 0.000231975 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 = 0.018477658 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.58468 # 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 0.733136 -0.710050 -0.178681 2 6 0 0.733099 0.710129 -0.178520 3 6 0 1.936947 1.409713 -0.155763 4 6 0 3.145299 0.697852 -0.125053 5 6 0 3.145336 -0.697658 -0.125210 6 6 0 1.937021 -1.409576 -0.156081 7 6 0 -0.616582 -1.343852 -0.165322 8 6 0 -0.616653 1.343857 -0.165018 9 1 0 1.942723 2.498080 -0.154582 10 1 0 4.088463 1.242469 -0.098013 11 1 0 4.088529 -1.242232 -0.098293 12 1 0 1.942854 -2.497943 -0.155146 13 1 0 -0.836282 -1.859189 -1.122993 14 1 0 -0.836380 1.859399 -1.122572 15 16 0 -1.739724 -0.000063 0.156298 16 8 0 -2.097022 -0.000231 1.557226 17 8 0 -2.794148 0.000021 -0.833920 18 1 0 -0.687675 2.146741 0.596832 19 1 0 -0.687562 -2.146912 0.596346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420179 0.000000 3 C 2.437844 1.392547 0.000000 4 C 2.793491 2.412824 1.402784 0.000000 5 C 2.412824 2.793491 2.429434 1.395510 0.000000 6 C 1.392547 2.437844 2.819289 2.429434 1.402784 7 C 1.491182 2.457774 3.755359 4.280412 3.817224 8 C 2.457774 1.491182 2.554466 3.817224 4.280412 9 H 3.428671 2.158827 1.088383 2.165152 3.414657 10 H 3.882919 3.398285 2.158779 1.089449 2.157388 11 H 3.398285 3.882919 3.415468 2.157388 1.089449 12 H 2.158827 3.428671 3.907661 3.414657 2.165152 13 H 2.162249 3.155373 4.394548 4.836045 4.265912 14 H 3.155373 2.162249 2.971242 4.265912 4.836045 15 S 2.594481 2.594481 3.950033 4.942640 4.942640 16 O 3.395145 3.395145 4.603822 5.549713 5.549712 17 O 3.657223 3.657223 4.983010 6.022167 6.022167 18 H 3.283501 2.164168 2.828117 4.160779 4.827413 19 H 2.164168 3.283501 4.483670 4.827414 4.160779 6 7 8 9 10 6 C 0.000000 7 C 2.554466 0.000000 8 C 3.755359 2.687708 0.000000 9 H 3.907661 4.616341 2.807623 0.000000 10 H 3.415468 5.369455 4.706686 2.486757 0.000000 11 H 2.158779 4.706686 5.369455 4.312492 2.484702 12 H 1.088383 2.807623 4.616341 4.996024 4.312492 13 H 2.971242 1.109493 3.350440 5.257992 5.909652 14 H 4.394548 3.350441 1.109493 3.011367 5.067979 15 S 3.950033 1.780633 1.780633 4.460693 5.964590 16 O 4.603822 2.638975 2.638975 5.048899 6.522603 17 O 4.983011 2.644770 2.644770 5.398125 7.032466 18 H 4.483670 3.573537 1.109091 2.758089 4.910399 19 H 2.828117 1.109091 3.573538 5.390570 5.897496 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 5.067979 3.011368 0.000000 14 H 5.909652 5.257993 3.718587 0.000000 15 S 5.964589 4.460693 2.430872 2.430872 0.000000 16 O 6.522603 5.048899 3.496964 3.496964 1.445774 17 O 7.032466 5.398125 2.715412 2.715412 1.446494 18 H 5.897496 5.390570 4.362035 1.749580 2.430976 19 H 4.910399 2.758089 1.749580 4.362036 2.430976 16 17 18 19 16 O 0.000000 17 O 2.490696 0.000000 18 H 2.741917 3.330569 0.000000 19 H 2.741917 3.330569 4.293653 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5212370 0.6815211 0.6055137 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2803689879 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000159 0.000000 0.000404 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100665268785 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.96D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.56D-05 Max=3.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.92D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.37D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.35D-09 Max=3.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055051 -0.000009394 0.000266846 2 6 0.000055051 0.000009337 0.000266846 3 6 0.000055369 -0.000021857 -0.000068531 4 6 0.000048623 0.000009348 -0.000429381 5 6 0.000048623 -0.000009249 -0.000429392 6 6 0.000055369 0.000021875 -0.000068534 7 6 0.000051666 -0.000033828 0.000528985 8 6 0.000051664 0.000033711 0.000528990 9 1 0.000004380 -0.000001934 -0.000006089 10 1 -0.000005815 -0.000003382 -0.000060720 11 1 -0.000005815 0.000003395 -0.000060722 12 1 0.000004380 0.000001936 -0.000006092 13 1 0.000010480 -0.000022380 0.000082410 14 1 0.000010480 0.000022360 0.000082414 15 16 -0.000156837 -0.000000013 0.000077502 16 8 -0.000898981 0.000000011 -0.000252820 17 8 0.000595856 0.000000074 -0.000560519 18 1 0.000010227 -0.000040366 0.000054397 19 1 0.000010226 0.000040356 0.000054408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898981 RMS 0.000218035 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 = 0.019804318 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.82898 # 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 0.734092 -0.709998 -0.172515 2 6 0 0.734055 0.710076 -0.172355 3 6 0 1.938118 1.409641 -0.157359 4 6 0 3.146654 0.697867 -0.134964 5 6 0 3.146691 -0.697671 -0.135121 6 6 0 1.938192 -1.409504 -0.157677 7 6 0 -0.615174 -1.344450 -0.153074 8 6 0 -0.615245 1.344452 -0.152770 9 1 0 1.943851 2.498014 -0.156276 10 1 0 4.089984 1.242487 -0.114599 11 1 0 4.090049 -1.242246 -0.114880 12 1 0 1.943982 -2.497876 -0.156840 13 1 0 -0.834523 -1.868644 -1.106081 14 1 0 -0.834621 1.868850 -1.105659 15 16 0 -1.740689 -0.000064 0.156873 16 8 0 -2.112848 -0.000231 1.553975 17 8 0 -2.784612 0.000022 -0.844459 18 1 0 -0.685085 2.140656 0.616286 19 1 0 -0.684972 -2.140832 0.615802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420074 0.000000 3 C 2.437782 1.392618 0.000000 4 C 2.793555 2.412920 1.402741 0.000000 5 C 2.412920 2.793555 2.429384 1.395539 0.000000 6 C 1.392618 2.437782 2.819145 2.429384 1.402741 7 C 1.491116 2.458021 3.755575 4.280507 3.817103 8 C 2.458021 1.491116 2.554200 3.817103 4.280507 9 H 3.428574 2.158839 1.088388 2.165113 3.414626 10 H 3.882984 3.398391 2.158771 1.089448 2.157415 11 H 3.398391 3.882984 3.415423 2.157415 1.089448 12 H 2.158839 3.428574 3.907522 3.414626 2.165113 13 H 2.162072 3.159442 4.397132 4.835268 4.261924 14 H 3.159442 2.162072 2.966181 4.261924 4.835268 15 S 2.595582 2.595582 3.952168 4.945544 4.945544 16 O 3.404351 3.404351 4.618088 5.567964 5.567964 17 O 3.651974 3.651974 4.976275 6.014174 6.014174 18 H 3.280625 2.163902 2.830919 4.162720 4.827341 19 H 2.163902 3.280625 4.481544 4.827341 4.162720 6 7 8 9 10 6 C 0.000000 7 C 2.554200 0.000000 8 C 3.755575 2.688902 0.000000 9 H 3.907522 4.616616 2.807078 0.000000 10 H 3.415423 5.369566 4.706488 2.486759 0.000000 11 H 2.158771 4.706488 5.369566 4.312473 2.484733 12 H 1.088388 2.807078 4.616616 4.995890 4.312473 13 H 2.966181 1.109556 3.358701 5.262052 5.908717 14 H 4.397132 3.358701 1.109556 3.002845 5.062239 15 S 3.952168 1.780513 1.780513 4.462543 5.967778 16 O 4.618087 2.638933 2.638933 5.061916 6.542447 17 O 4.976275 2.644254 2.644254 5.391838 7.023993 18 H 4.481544 3.569701 1.109174 2.763306 4.913469 19 H 2.830919 1.109174 3.569701 5.387550 5.897503 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 5.062239 3.002845 0.000000 14 H 5.908717 5.262052 3.737494 0.000000 15 S 5.967778 4.462543 2.430593 2.430593 0.000000 16 O 6.542447 5.061916 3.492990 3.492990 1.445821 17 O 7.023993 5.391838 2.713523 2.713523 1.446527 18 H 5.897503 5.387550 4.366162 1.749667 2.430646 19 H 4.913469 2.763306 1.749667 4.366162 2.430646 16 17 18 19 16 O 0.000000 17 O 2.490734 0.000000 18 H 2.738826 3.335282 0.000000 19 H 2.738826 3.335282 4.281488 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5219463 0.6808933 0.6049046 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2440772576 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000153 0.000000 0.000408 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100775609344 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 0.000051409 -0.000009706 0.000249308 2 6 0.000051408 0.000009651 0.000249318 3 6 0.000048938 -0.000021455 -0.000064615 4 6 0.000039266 0.000009241 -0.000401828 5 6 0.000039267 -0.000009148 -0.000401819 6 6 0.000048936 0.000021472 -0.000064604 7 6 0.000047404 -0.000031034 0.000497500 8 6 0.000047402 0.000030923 0.000497505 9 1 0.000003861 -0.000001902 -0.000005736 10 1 -0.000006745 -0.000003363 -0.000056736 11 1 -0.000006746 0.000003376 -0.000056731 12 1 0.000003860 0.000001904 -0.000005730 13 1 0.000010017 -0.000019769 0.000079285 14 1 0.000010014 0.000019757 0.000079291 15 16 -0.000143341 -0.000000012 0.000072685 16 8 -0.000836051 0.000000003 -0.000250648 17 8 0.000571884 0.000000077 -0.000515771 18 1 0.000009611 -0.000039601 0.000049660 19 1 0.000009607 0.000039588 0.000049664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000836051 RMS 0.000204366 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 = 0.021277121 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.07329 # 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 0.735027 -0.709949 -0.166368 2 6 0 0.734990 0.710025 -0.166208 3 6 0 1.939215 1.409573 -0.158963 4 6 0 3.147876 0.697882 -0.144861 5 6 0 3.147913 -0.697684 -0.145018 6 6 0 1.939289 -1.409435 -0.159281 7 6 0 -0.613777 -1.345019 -0.140788 8 6 0 -0.613847 1.345018 -0.140484 9 1 0 1.944905 2.497950 -0.157977 10 1 0 4.091324 1.242504 -0.131150 11 1 0 4.091389 -1.242259 -0.131430 12 1 0 1.945036 -2.497812 -0.158540 13 1 0 -0.832794 -1.878070 -1.089015 14 1 0 -0.832893 1.878273 -1.088590 15 16 0 -1.741596 -0.000064 0.157445 16 8 0 -2.128586 -0.000231 1.550561 17 8 0 -2.774888 0.000024 -0.854896 18 1 0 -0.682500 2.134430 0.635762 19 1 0 -0.682388 -2.134610 0.635279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419974 0.000000 3 C 2.437724 1.392687 0.000000 4 C 2.793616 2.413011 1.402699 0.000000 5 C 2.413011 2.793616 2.429337 1.395566 0.000000 6 C 1.392687 2.437724 2.819009 2.429337 1.402699 7 C 1.491053 2.458256 3.755779 4.280595 3.816984 8 C 2.458256 1.491053 2.553945 3.816984 4.280595 9 H 3.428482 2.158851 1.088392 2.165077 3.414597 10 H 3.883045 3.398491 2.158764 1.089447 2.157439 11 H 3.398491 3.883045 3.415381 2.157439 1.089447 12 H 2.158851 3.428482 3.907390 3.414597 2.165077 13 H 2.161909 3.163504 4.399731 4.834532 4.257990 14 H 3.163505 2.161909 2.961160 4.257990 4.834533 15 S 2.596623 2.596623 3.954182 4.948278 4.948278 16 O 3.413477 3.413477 4.632172 5.585953 5.585953 17 O 3.646592 3.646592 4.969297 6.005855 6.005855 18 H 3.277696 2.163646 2.833795 4.164712 4.827272 19 H 2.163646 3.277696 4.479382 4.827273 4.164712 6 7 8 9 10 6 C 0.000000 7 C 2.553945 0.000000 8 C 3.755779 2.690037 0.000000 9 H 3.907390 4.616878 2.806559 0.000000 10 H 3.415381 5.369668 4.706297 2.486761 0.000000 11 H 2.158764 4.706297 5.369668 4.312455 2.484763 12 H 1.088392 2.806559 4.616878 4.995763 4.312455 13 H 2.961160 1.109616 3.366890 5.266118 5.907828 14 H 4.399732 3.366891 1.109616 2.994362 5.056561 15 S 3.954182 1.780400 1.780400 4.464286 5.970780 16 O 4.632172 2.638894 2.638894 5.074775 6.561998 17 O 4.969297 2.643764 2.643764 5.385330 7.015157 18 H 4.479381 3.565715 1.109253 2.768651 4.916613 19 H 2.833795 1.109253 3.565715 5.384472 5.897512 11 12 13 14 15 11 H 0.000000 12 H 2.486761 0.000000 13 H 5.056561 2.994363 0.000000 14 H 5.907828 5.266119 3.756344 0.000000 15 S 5.970780 4.464286 2.430328 2.430328 0.000000 16 O 6.561998 5.074774 3.488942 3.488942 1.445868 17 O 7.015157 5.385330 2.711784 2.711784 1.446557 18 H 5.897511 5.384472 4.370081 1.749750 2.430337 19 H 4.916613 2.768650 1.749750 4.370081 2.430337 16 17 18 19 16 O 0.000000 17 O 2.490769 0.000000 18 H 2.735836 3.340036 0.000000 19 H 2.735836 3.340036 4.269041 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5226074 0.6803024 0.6043312 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2098939973 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000146 0.000000 0.000413 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100878875333 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=1.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047918 -0.000010020 0.000232202 2 6 0.000047919 0.000009972 0.000232195 3 6 0.000042923 -0.000021080 -0.000060663 4 6 0.000030698 0.000009122 -0.000374790 5 6 0.000030699 -0.000009037 -0.000374814 6 6 0.000042924 0.000021096 -0.000060672 7 6 0.000043251 -0.000028371 0.000466287 8 6 0.000043250 0.000028269 0.000466293 9 1 0.000003378 -0.000001873 -0.000005371 10 1 -0.000007592 -0.000003345 -0.000052828 11 1 -0.000007592 0.000003355 -0.000052834 12 1 0.000003378 0.000001874 -0.000005379 13 1 0.000009571 -0.000017203 0.000076135 14 1 0.000009574 0.000017178 0.000076137 15 16 -0.000130793 -0.000000012 0.000067947 16 8 -0.000774566 0.000000016 -0.000247488 17 8 0.000547065 0.000000063 -0.000472300 18 1 0.000008997 -0.000038771 0.000044963 19 1 0.000008998 0.000038765 0.000044980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774566 RMS 0.000190954 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 = 0.022923300 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.31759 # 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 0.735942 -0.709902 -0.160237 2 6 0 0.735905 0.709977 -0.160077 3 6 0 1.940236 1.409509 -0.160574 4 6 0 3.148966 0.697897 -0.154742 5 6 0 3.149003 -0.697696 -0.154900 6 6 0 1.940310 -1.409371 -0.160893 7 6 0 -0.612389 -1.345557 -0.128465 8 6 0 -0.612460 1.345554 -0.128161 9 1 0 1.945885 2.497891 -0.159683 10 1 0 4.092485 1.242520 -0.147666 11 1 0 4.092550 -1.242271 -0.147947 12 1 0 1.946016 -2.497752 -0.160248 13 1 0 -0.831097 -1.887464 -1.071797 14 1 0 -0.831197 1.887662 -1.071371 15 16 0 -1.742443 -0.000064 0.158014 16 8 0 -2.144232 -0.000231 1.546984 17 8 0 -2.764976 0.000025 -0.865229 18 1 0 -0.679923 2.128065 0.655252 19 1 0 -0.679811 -2.128249 0.654772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419879 0.000000 3 C 2.437669 1.392752 0.000000 4 C 2.793674 2.413098 1.402660 0.000000 5 C 2.413098 2.793674 2.429293 1.395593 0.000000 6 C 1.392752 2.437669 2.818880 2.429293 1.402660 7 C 1.490994 2.458479 3.755971 4.280676 3.816870 8 C 2.458479 1.490994 2.553703 3.816870 4.280676 9 H 3.428396 2.158862 1.088397 2.165042 3.414570 10 H 3.883103 3.398586 2.158756 1.089446 2.157463 11 H 3.398586 3.883103 3.415341 2.157463 1.089446 12 H 2.158863 3.428396 3.907265 3.414570 2.165042 13 H 2.161760 3.167559 4.402345 4.833837 4.254109 14 H 3.167558 2.161760 2.956183 4.254109 4.833837 15 S 2.597604 2.597604 3.956074 4.950843 4.950843 16 O 3.422519 3.422519 4.646073 5.603677 5.603677 17 O 3.641077 3.641077 4.962077 5.997210 5.997210 18 H 3.274715 2.163401 2.836746 4.166757 4.827209 19 H 2.163401 3.274714 4.477183 4.827209 4.166757 6 7 8 9 10 6 C 0.000000 7 C 2.553703 0.000000 8 C 3.755971 2.691112 0.000000 9 H 3.907265 4.617124 2.806065 0.000000 10 H 3.415341 5.369763 4.706113 2.486763 0.000000 11 H 2.158756 4.706113 5.369763 4.312437 2.484790 12 H 1.088397 2.806065 4.617124 4.995643 4.312437 13 H 2.956183 1.109672 3.375005 5.270191 5.906985 14 H 4.402345 3.375004 1.109672 2.985923 5.050948 15 S 3.956074 1.780294 1.780294 4.465924 5.973595 16 O 4.646073 2.638858 2.638858 5.087473 6.581254 17 O 4.962077 2.643302 2.643302 5.378600 7.005959 18 H 4.477183 3.561577 1.109329 2.774123 4.919832 19 H 2.836746 1.109329 3.561577 5.381336 5.897524 11 12 13 14 15 11 H 0.000000 12 H 2.486763 0.000000 13 H 5.050948 2.985923 0.000000 14 H 5.906985 5.270191 3.775125 0.000000 15 S 5.973595 4.465924 2.430075 2.430075 0.000000 16 O 6.581254 5.087473 3.484822 3.484822 1.445916 17 O 7.005959 5.378600 2.710198 2.710198 1.446582 18 H 5.897524 5.381337 4.373788 1.749830 2.430047 19 H 4.919832 2.774123 1.749830 4.373788 2.430047 16 17 18 19 16 O 0.000000 17 O 2.490802 0.000000 18 H 2.732953 3.344827 0.000000 19 H 2.732952 3.344827 4.256314 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5232215 0.6797483 0.6037934 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1778189882 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000140 0.000000 0.000417 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100975185454 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.52D-05 Max=3.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.83D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 30 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044535 -0.000010258 0.000215482 2 6 0.000044534 0.000010208 0.000215496 3 6 0.000037424 -0.000020728 -0.000056733 4 6 0.000022841 0.000009077 -0.000348298 5 6 0.000022843 -0.000008996 -0.000348276 6 6 0.000037420 0.000020742 -0.000056725 7 6 0.000039209 -0.000025864 0.000435340 8 6 0.000039207 0.000025765 0.000435345 9 1 0.000002932 -0.000001844 -0.000005022 10 1 -0.000008354 -0.000003328 -0.000049013 11 1 -0.000008356 0.000003340 -0.000049004 12 1 0.000002931 0.000001845 -0.000005016 13 1 0.000009151 -0.000014656 0.000072950 14 1 0.000009148 0.000014650 0.000072953 15 16 -0.000119118 -0.000000008 0.000063325 16 8 -0.000714498 0.000000003 -0.000243354 17 8 0.000521368 0.000000064 -0.000430114 18 1 0.000008393 -0.000037889 0.000040332 19 1 0.000008390 0.000037877 0.000040332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714498 RMS 0.000177789 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 = 0.024773249 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.56189 # 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 0.736835 -0.709858 -0.154122 2 6 0 0.736798 0.709932 -0.153961 3 6 0 1.941181 1.409449 -0.162192 4 6 0 3.149923 0.697910 -0.164611 5 6 0 3.149960 -0.697707 -0.164768 6 6 0 1.941255 -1.409310 -0.162510 7 6 0 -0.611013 -1.346065 -0.116108 8 6 0 -0.611084 1.346059 -0.115803 9 1 0 1.946791 2.497835 -0.161395 10 1 0 4.093466 1.242534 -0.164150 11 1 0 4.093532 -1.242282 -0.164429 12 1 0 1.946922 -2.497696 -0.161958 13 1 0 -0.829430 -1.896817 -1.054432 14 1 0 -0.829530 1.897012 -1.054003 15 16 0 -1.743232 -0.000064 0.158579 16 8 0 -2.159784 -0.000231 1.543243 17 8 0 -2.754880 0.000027 -0.875457 18 1 0 -0.677354 2.121560 0.674752 19 1 0 -0.677242 -2.121749 0.674272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419790 0.000000 3 C 2.437617 1.392814 0.000000 4 C 2.793728 2.413178 1.402623 0.000000 5 C 2.413178 2.793728 2.429251 1.395618 0.000000 6 C 1.392814 2.437617 2.818759 2.429251 1.402623 7 C 1.490939 2.458689 3.756152 4.280751 3.816759 8 C 2.458689 1.490939 2.553473 3.816759 4.280751 9 H 3.428314 2.158873 1.088400 2.165009 3.414545 10 H 3.883157 3.398675 2.158749 1.089445 2.157485 11 H 3.398675 3.883157 3.415303 2.157485 1.089445 12 H 2.158873 3.428314 3.907149 3.414545 2.165009 13 H 2.161623 3.171602 4.404971 4.833181 4.250283 14 H 3.171602 2.161623 2.951251 4.250283 4.833182 15 S 2.598524 2.598524 3.957843 4.953240 4.953240 16 O 3.431475 3.431475 4.659788 5.621135 5.621134 17 O 3.635428 3.635428 4.954615 5.988242 5.988242 18 H 3.271681 2.163166 2.839772 4.168856 4.827152 19 H 2.163166 3.271681 4.474949 4.827152 4.168856 6 7 8 9 10 6 C 0.000000 7 C 2.553473 0.000000 8 C 3.756152 2.692124 0.000000 9 H 3.907149 4.617356 2.805599 0.000000 10 H 3.415303 5.369849 4.705937 2.486765 0.000000 11 H 2.158749 4.705937 5.369849 4.312421 2.484816 12 H 1.088400 2.805599 4.617356 4.995530 4.312421 13 H 2.951251 1.109723 3.383038 5.274266 5.906186 14 H 4.404971 3.383038 1.109723 2.977531 5.045401 15 S 3.957843 1.780195 1.780195 4.467455 5.976224 16 O 4.659788 2.638827 2.638827 5.100008 6.600212 17 O 4.954615 2.642866 2.642866 5.371651 6.996401 18 H 4.474949 3.557286 1.109402 2.779723 4.923126 19 H 2.839772 1.109402 3.557287 5.378144 5.897543 11 12 13 14 15 11 H 0.000000 12 H 2.486765 0.000000 13 H 5.045401 2.977532 0.000000 14 H 5.906187 5.274266 3.793829 0.000000 15 S 5.976224 4.467454 2.429836 2.429836 0.000000 16 O 6.600211 5.100007 3.480632 3.480631 1.445963 17 O 6.996401 5.371651 2.708765 2.708765 1.446604 18 H 5.897543 5.378144 4.377278 1.749907 2.429778 19 H 4.923126 2.779723 1.749907 4.377278 2.429778 16 17 18 19 16 O 0.000000 17 O 2.490833 0.000000 18 H 2.730179 3.349652 0.000000 19 H 2.730179 3.349652 4.243309 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5237897 0.6792309 0.6032912 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1478486314 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000134 0.000000 0.000421 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101064651994 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.51D-05 Max=3.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.81D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041311 -0.000010502 0.000199165 2 6 0.000041313 0.000010463 0.000199144 3 6 0.000032309 -0.000020397 -0.000052786 4 6 0.000015737 0.000009006 -0.000322243 5 6 0.000015738 -0.000008932 -0.000322270 6 6 0.000032310 0.000020411 -0.000052785 7 6 0.000035257 -0.000023487 0.000404646 8 6 0.000035257 0.000023399 0.000404654 9 1 0.000002518 -0.000001818 -0.000004661 10 1 -0.000009040 -0.000003313 -0.000045260 11 1 -0.000009039 0.000003321 -0.000045267 12 1 0.000002518 0.000001819 -0.000004670 13 1 0.000008747 -0.000012166 0.000069735 14 1 0.000008748 0.000012141 0.000069737 15 16 -0.000108373 -0.000000014 0.000058799 16 8 -0.000655789 0.000000017 -0.000238321 17 8 0.000494890 0.000000056 -0.000389106 18 1 0.000007794 -0.000036942 0.000035735 19 1 0.000007793 0.000036937 0.000035753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655789 RMS 0.000164859 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 = 0.026880821 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.80619 # 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 0.737707 -0.709817 -0.148021 2 6 0 0.737670 0.709890 -0.147860 3 6 0 1.942051 1.409393 -0.163816 4 6 0 3.150748 0.697923 -0.174464 5 6 0 3.150785 -0.697718 -0.174622 6 6 0 1.942125 -1.409253 -0.164134 7 6 0 -0.609647 -1.346541 -0.103718 8 6 0 -0.609718 1.346532 -0.103414 9 1 0 1.947622 2.497782 -0.163110 10 1 0 4.094270 1.242548 -0.180599 11 1 0 4.094335 -1.242292 -0.180881 12 1 0 1.947754 -2.497643 -0.163675 13 1 0 -0.827791 -1.906127 -1.036920 14 1 0 -0.827892 1.906318 -1.036490 15 16 0 -1.743962 -0.000064 0.159142 16 8 0 -2.175239 -0.000231 1.539340 17 8 0 -2.744600 0.000028 -0.885576 18 1 0 -0.674795 2.114918 0.694253 19 1 0 -0.674683 -2.115110 0.693776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419707 0.000000 3 C 2.437569 1.392872 0.000000 4 C 2.793778 2.413254 1.402587 0.000000 5 C 2.413254 2.793778 2.429212 1.395641 0.000000 6 C 1.392872 2.437569 2.818646 2.429212 1.402587 7 C 1.490887 2.458886 3.756320 4.280819 3.816654 8 C 2.458886 1.490887 2.553257 3.816654 4.280819 9 H 3.428238 2.158883 1.088404 2.164979 3.414521 10 H 3.883208 3.398758 2.158742 1.089444 2.157506 11 H 3.398758 3.883208 3.415267 2.157506 1.089444 12 H 2.158883 3.428238 3.907040 3.414521 2.164979 13 H 2.161501 3.175633 4.407608 4.832565 4.246514 14 H 3.175632 2.161501 2.946366 4.246514 4.832565 15 S 2.599381 2.599381 3.959490 4.955468 4.955468 16 O 3.440343 3.440343 4.673313 5.638322 5.638323 17 O 3.629647 3.629647 4.946912 5.978952 5.978952 18 H 3.268596 2.162942 2.842873 4.171009 4.827103 19 H 2.162942 3.268596 4.472681 4.827103 4.171009 6 7 8 9 10 6 C 0.000000 7 C 2.553257 0.000000 8 C 3.756320 2.693073 0.000000 9 H 3.907040 4.617572 2.805161 0.000000 10 H 3.415267 5.369928 4.705770 2.486767 0.000000 11 H 2.158742 4.705770 5.369928 4.312406 2.484841 12 H 1.088404 2.805161 4.617572 4.995425 4.312406 13 H 2.946366 1.109770 3.390986 5.278341 5.905432 14 H 4.407608 3.390985 1.109770 2.969192 5.039922 15 S 3.959490 1.780103 1.780103 4.468879 5.978667 16 O 4.673313 2.638800 2.638800 5.112376 6.618869 17 O 4.946912 2.642456 2.642456 5.364484 6.986486 18 H 4.472681 3.552844 1.109470 2.785449 4.926497 19 H 2.842873 1.109470 3.552844 5.374897 5.897569 11 12 13 14 15 11 H 0.000000 12 H 2.486767 0.000000 13 H 5.039921 2.969192 0.000000 14 H 5.905432 5.278341 3.812445 0.000000 15 S 5.978667 4.468879 2.429611 2.429611 0.000000 16 O 6.618870 5.112377 3.476374 3.476374 1.446011 17 O 6.986486 5.364484 2.707487 2.707487 1.446621 18 H 5.897569 5.374897 4.380545 1.749979 2.429529 19 H 4.926497 2.785450 1.749979 4.380545 2.429529 16 17 18 19 16 O 0.000000 17 O 2.490862 0.000000 18 H 2.727519 3.354507 0.000000 19 H 2.727519 3.354507 4.230028 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5243133 0.6787502 0.6028245 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1199828231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000127 0.000000 0.000425 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101147380701 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.49D-05 Max=3.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038228 -0.000010727 0.000183160 2 6 0.000038225 0.000010684 0.000183177 3 6 0.000027617 -0.000020090 -0.000048858 4 6 0.000009341 0.000008945 -0.000296691 5 6 0.000009342 -0.000008878 -0.000296672 6 6 0.000027613 0.000020101 -0.000048854 7 6 0.000031424 -0.000021273 0.000374208 8 6 0.000031422 0.000021187 0.000374213 9 1 0.000002140 -0.000001793 -0.000004313 10 1 -0.000009644 -0.000003297 -0.000041593 11 1 -0.000009646 0.000003307 -0.000041585 12 1 0.000002140 0.000001795 -0.000004306 13 1 0.000008364 -0.000009693 0.000066483 14 1 0.000008362 0.000009687 0.000066484 15 16 -0.000098520 -0.000000002 0.000054320 16 8 -0.000598418 0.000000004 -0.000232322 17 8 0.000467616 0.000000050 -0.000349274 18 1 0.000007199 -0.000035940 0.000031210 19 1 0.000007196 0.000035932 0.000031211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598418 RMS 0.000152154 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 = 0.029292922 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 19.05050 # 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 0.738558 -0.709779 -0.141933 2 6 0 0.738521 0.709850 -0.141773 3 6 0 1.942844 1.409340 -0.165444 4 6 0 3.151440 0.697935 -0.184303 5 6 0 3.151477 -0.697728 -0.184461 6 6 0 1.942918 -1.409201 -0.165762 7 6 0 -0.608293 -1.346984 -0.091298 8 6 0 -0.608364 1.346972 -0.090994 9 1 0 1.948379 2.497734 -0.164829 10 1 0 4.094895 1.242561 -0.197019 11 1 0 4.094961 -1.242301 -0.197299 12 1 0 1.948511 -2.497594 -0.165393 13 1 0 -0.826181 -1.915388 -1.019268 14 1 0 -0.826282 1.915575 -1.018835 15 16 0 -1.744634 -0.000064 0.159701 16 8 0 -2.190595 -0.000231 1.535274 17 8 0 -2.734138 0.000029 -0.895587 18 1 0 -0.672247 2.108138 0.713751 19 1 0 -0.672136 -2.108335 0.713274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419629 0.000000 3 C 2.437524 1.392926 0.000000 4 C 2.793825 2.413324 1.402554 0.000000 5 C 2.413324 2.793825 2.429175 1.395663 0.000000 6 C 1.392926 2.437524 2.818541 2.429175 1.402554 7 C 1.490839 2.459069 3.756477 4.280881 3.816554 8 C 2.459069 1.490839 2.553056 3.816554 4.280881 9 H 3.428167 2.158893 1.088408 2.164950 3.414499 10 H 3.883255 3.398836 2.158735 1.089443 2.157526 11 H 3.398836 3.883255 3.415234 2.157526 1.089443 12 H 2.158893 3.428167 3.906938 3.414499 2.164950 13 H 2.161392 3.179648 4.410253 4.831987 4.242801 14 H 3.179648 2.161392 2.941531 4.242801 4.831987 15 S 2.600177 2.600177 3.961014 4.957528 4.957528 16 O 3.449118 3.449118 4.686646 5.655239 5.655239 17 O 3.623733 3.623733 4.938970 5.969341 5.969341 18 H 3.265459 2.162729 2.846051 4.173219 4.827063 19 H 2.162729 3.265460 4.470381 4.827063 4.173219 6 7 8 9 10 6 C 0.000000 7 C 2.553056 0.000000 8 C 3.756477 2.693956 0.000000 9 H 3.906938 4.617774 2.804753 0.000000 10 H 3.415234 5.370000 4.705613 2.486770 0.000000 11 H 2.158735 4.705612 5.370000 4.312392 2.484863 12 H 1.088408 2.804753 4.617774 4.995327 4.312392 13 H 2.941531 1.109813 3.398843 5.282413 5.904720 14 H 4.410253 3.398843 1.109813 2.960908 5.034512 15 S 3.961014 1.780018 1.780018 4.470197 5.980925 16 O 4.686646 2.638780 2.638780 5.124577 6.637225 17 O 4.938970 2.642071 2.642071 5.357098 6.976215 18 H 4.470381 3.548248 1.109535 2.791303 4.929946 19 H 2.846051 1.109535 3.548248 5.371595 5.897604 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 5.034512 2.960909 0.000000 14 H 5.904721 5.282413 3.830962 0.000000 15 S 5.980925 4.470196 2.429401 2.429401 0.000000 16 O 6.637225 5.124576 3.472051 3.472051 1.446058 17 O 6.976215 5.357098 2.706367 2.706367 1.446634 18 H 5.897603 5.371595 4.383584 1.750046 2.429301 19 H 4.929946 2.791302 1.750046 4.383584 2.429301 16 17 18 19 16 O 0.000000 17 O 2.490888 0.000000 18 H 2.724977 3.359388 0.000000 19 H 2.724977 3.359388 4.216473 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5247932 0.6783059 0.6023933 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0942196982 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000121 0.000000 0.000428 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101223470580 A.U. after 12 cycles NFock= 11 Conv=0.81D-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 0.000035315 -0.000010985 0.000167506 2 6 0.000035315 0.000010952 0.000167497 3 6 0.000023264 -0.000019805 -0.000044922 4 6 0.000003668 0.000008834 -0.000271524 5 6 0.000003668 -0.000008772 -0.000271549 6 6 0.000023265 0.000019817 -0.000044919 7 6 0.000027674 -0.000019193 0.000344002 8 6 0.000027674 0.000019119 0.000344005 9 1 0.000001795 -0.000001771 -0.000003952 10 1 -0.000010177 -0.000003284 -0.000037982 11 1 -0.000010176 0.000003291 -0.000037988 12 1 0.000001796 0.000001772 -0.000003959 13 1 0.000007995 -0.000007281 0.000063199 14 1 0.000007996 0.000007259 0.000063201 15 16 -0.000089502 -0.000000017 0.000049912 16 8 -0.000542339 0.000000020 -0.000225402 17 8 0.000439549 0.000000049 -0.000310584 18 1 0.000006611 -0.000034874 0.000026723 19 1 0.000006610 0.000034870 0.000026737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542339 RMS 0.000139660 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 = 0.032086550 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 19.29480 # 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 0.739386 -0.709744 -0.135858 2 6 0 0.739349 0.709814 -0.135697 3 6 0 1.943561 1.409292 -0.167076 4 6 0 3.152001 0.697947 -0.194128 5 6 0 3.152038 -0.697737 -0.194286 6 6 0 1.943635 -1.409152 -0.167395 7 6 0 -0.606950 -1.347394 -0.078850 8 6 0 -0.607021 1.347379 -0.078546 9 1 0 1.949062 2.497689 -0.166550 10 1 0 4.095343 1.242573 -0.213407 11 1 0 4.095409 -1.242310 -0.213689 12 1 0 1.949193 -2.497549 -0.167115 13 1 0 -0.824597 -1.924594 -1.001477 14 1 0 -0.824699 1.924777 -1.001043 15 16 0 -1.745246 -0.000064 0.160256 16 8 0 -2.205849 -0.000231 1.531045 17 8 0 -2.723496 0.000031 -0.905486 18 1 0 -0.669713 2.101224 0.733237 19 1 0 -0.669602 -2.101424 0.732763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419558 0.000000 3 C 2.437483 1.392976 0.000000 4 C 2.793868 2.413389 1.402523 0.000000 5 C 2.413389 2.793868 2.429142 1.395684 0.000000 6 C 1.392976 2.437483 2.818444 2.429142 1.402523 7 C 1.490795 2.459239 3.756622 4.280937 3.816460 8 C 2.459239 1.490795 2.552869 3.816460 4.280937 9 H 3.428102 2.158901 1.088411 2.164924 3.414479 10 H 3.883298 3.398907 2.158729 1.089442 2.157544 11 H 3.398907 3.883298 3.415203 2.157544 1.089442 12 H 2.158901 3.428102 3.906845 3.414479 2.164924 13 H 2.161297 3.183647 4.412904 4.831446 4.239147 14 H 3.183647 2.161297 2.936747 4.239147 4.831446 15 S 2.600909 2.600909 3.962414 4.959419 4.959419 16 O 3.457800 3.457800 4.699784 5.671881 5.671881 17 O 3.617687 3.617687 4.930790 5.959411 5.959411 18 H 3.262273 2.162527 2.849304 4.175487 4.827034 19 H 2.162527 3.262273 4.468049 4.827034 4.175487 6 7 8 9 10 6 C 0.000000 7 C 2.552869 0.000000 8 C 3.756622 2.694773 0.000000 9 H 3.906845 4.617959 2.804374 0.000000 10 H 3.415203 5.370065 4.705465 2.486772 0.000000 11 H 2.158729 4.705465 5.370065 4.312380 2.484883 12 H 1.088411 2.804374 4.617959 4.995237 4.312380 13 H 2.936747 1.109852 3.406604 5.286481 5.904051 14 H 4.412904 3.406604 1.109852 2.952686 5.029173 15 S 3.962415 1.779940 1.779940 4.471407 5.982998 16 O 4.699784 2.638766 2.638766 5.136605 6.655276 17 O 4.930790 2.641712 2.641712 5.349497 6.965591 18 H 4.468049 3.543499 1.109596 2.797281 4.933475 19 H 2.849304 1.109596 3.543499 5.368241 5.897649 11 12 13 14 15 11 H 0.000000 12 H 2.486772 0.000000 13 H 5.029173 2.952685 0.000000 14 H 5.904051 5.286480 3.849371 0.000000 15 S 5.982998 4.471407 2.429205 2.429205 0.000000 16 O 6.655276 5.136605 3.467665 3.467665 1.446104 17 O 6.965591 5.349497 2.705404 2.705404 1.446644 18 H 5.897650 5.368241 4.386392 1.750109 2.429092 19 H 4.933475 2.797281 1.750109 4.386392 2.429092 16 17 18 19 16 O 0.000000 17 O 2.490912 0.000000 18 H 2.722558 3.364291 0.000000 19 H 2.722558 3.364291 4.202648 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5252303 0.6778981 0.6019974 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0705563953 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000115 0.000000 0.000432 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101293013742 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 0.000032532 -0.000011210 0.000152140 2 6 0.000032531 0.000011175 0.000152150 3 6 0.000019336 -0.000019543 -0.000041012 4 6 -0.000001341 0.000008749 -0.000246808 5 6 -0.000001340 -0.000008694 -0.000246787 6 6 0.000019332 0.000019553 -0.000041010 7 6 0.000024023 -0.000017269 0.000314011 8 6 0.000024021 0.000017197 0.000314015 9 1 0.000001483 -0.000001750 -0.000003604 10 1 -0.000010635 -0.000003270 -0.000034441 11 1 -0.000010637 0.000003278 -0.000034434 12 1 0.000001482 0.000001751 -0.000003597 13 1 0.000007645 -0.000004893 0.000059879 14 1 0.000007643 0.000004888 0.000059880 15 16 -0.000081360 0.000000003 0.000045646 16 8 -0.000487483 0.000000002 -0.000217645 17 8 0.000410714 0.000000039 -0.000272990 18 1 0.000006030 -0.000033754 0.000022303 19 1 0.000006027 0.000033748 0.000022304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487483 RMS 0.000127371 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 = 0.035366235 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 19.53910 # 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 0.740193 -0.709712 -0.129793 2 6 0 0.740155 0.709780 -0.129633 3 6 0 1.944201 1.409248 -0.168711 4 6 0 3.152430 0.697958 -0.203939 5 6 0 3.152467 -0.697746 -0.204097 6 6 0 1.944275 -1.409108 -0.169029 7 6 0 -0.605619 -1.347769 -0.066377 8 6 0 -0.605690 1.347752 -0.066072 9 1 0 1.949669 2.497648 -0.168273 10 1 0 4.095615 1.242585 -0.229767 11 1 0 4.095680 -1.242317 -0.230048 12 1 0 1.949801 -2.497507 -0.168837 13 1 0 -0.823040 -1.933741 -0.983554 14 1 0 -0.823142 1.933920 -0.983116 15 16 0 -1.745800 -0.000064 0.160807 16 8 0 -2.220998 -0.000231 1.526654 17 8 0 -2.712675 0.000032 -0.915272 18 1 0 -0.667193 2.094175 0.752708 19 1 0 -0.667083 -2.094380 0.752234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419492 0.000000 3 C 2.437446 1.393022 0.000000 4 C 2.793908 2.413448 1.402495 0.000000 5 C 2.413448 2.793908 2.429111 1.395703 0.000000 6 C 1.393022 2.437446 2.818356 2.429111 1.402495 7 C 1.490754 2.459394 3.756754 4.280988 3.816374 8 C 2.459394 1.490754 2.552697 3.816374 4.280988 9 H 3.428042 2.158909 1.088414 2.164900 3.414461 10 H 3.883338 3.398973 2.158723 1.089441 2.157561 11 H 3.398973 3.883338 3.415175 2.157561 1.089441 12 H 2.158909 3.428042 3.906759 3.414461 2.164900 13 H 2.161215 3.187627 4.415560 4.830942 4.235551 14 H 3.187627 2.161215 2.932017 4.235551 4.830942 15 S 2.601578 2.601578 3.963692 4.961143 4.961143 16 O 3.466385 3.466385 4.712725 5.688246 5.688246 17 O 3.611511 3.611511 4.922372 5.949164 5.949164 18 H 3.259037 2.162338 2.852634 4.177813 4.827018 19 H 2.162338 3.259038 4.465687 4.827018 4.177813 6 7 8 9 10 6 C 0.000000 7 C 2.552697 0.000000 8 C 3.756754 2.695521 0.000000 9 H 3.906759 4.618129 2.804027 0.000000 10 H 3.415175 5.370124 4.705329 2.486774 0.000000 11 H 2.158723 4.705329 5.370124 4.312368 2.484902 12 H 1.088414 2.804027 4.618129 4.995155 4.312368 13 H 2.932017 1.109887 3.414266 5.290540 5.903423 14 H 4.415560 3.414266 1.109887 2.944527 5.023907 15 S 3.963692 1.779869 1.779869 4.472511 5.984885 16 O 4.712724 2.638760 2.638760 5.148460 6.673020 17 O 4.922372 2.641378 2.641378 5.341681 6.954615 18 H 4.465687 3.538597 1.109653 2.803385 4.937085 19 H 2.852634 1.109653 3.538597 5.364835 5.897708 11 12 13 14 15 11 H 0.000000 12 H 2.486774 0.000000 13 H 5.023907 2.944527 0.000000 14 H 5.903423 5.290540 3.867662 0.000000 15 S 5.984885 4.472511 2.429023 2.429023 0.000000 16 O 6.673020 5.148460 3.463219 3.463219 1.446150 17 O 6.954615 5.341681 2.704600 2.704601 1.446649 18 H 5.897707 5.364835 4.388964 1.750167 2.428905 19 H 4.937084 2.803385 1.750167 4.388964 2.428905 16 17 18 19 16 O 0.000000 17 O 2.490934 0.000000 18 H 2.720264 3.369212 0.000000 19 H 2.720264 3.369212 4.188556 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5256257 0.6775267 0.6016368 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0489951451 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000109 0.000000 0.000435 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101356095310 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.46D-05 Max=3.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.76D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029889 -0.000011418 0.000137056 2 6 0.000029889 0.000011390 0.000137055 3 6 0.000015785 -0.000019302 -0.000037102 4 6 -0.000005690 0.000008664 -0.000222418 5 6 -0.000005689 -0.000008613 -0.000222439 6 6 0.000015786 0.000019312 -0.000037097 7 6 0.000020466 -0.000015503 0.000284220 8 6 0.000020466 0.000015443 0.000284224 9 1 0.000001202 -0.000001731 -0.000003254 10 1 -0.000011025 -0.000003258 -0.000030949 11 1 -0.000011023 0.000003264 -0.000030953 12 1 0.000001203 0.000001732 -0.000003259 13 1 0.000007304 -0.000002567 0.000056523 14 1 0.000007306 0.000002546 0.000056523 15 16 -0.000073952 -0.000000016 0.000041459 16 8 -0.000433857 0.000000022 -0.000208910 17 8 0.000381030 0.000000039 -0.000236547 18 1 0.000005456 -0.000032571 0.000017926 19 1 0.000005455 0.000032569 0.000017940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433857 RMS 0.000115272 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 = 0.039252976 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 19.78341 # 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 0.740976 -0.709683 -0.123738 2 6 0 0.740939 0.709750 -0.123578 3 6 0 1.944764 1.409208 -0.170348 4 6 0 3.152727 0.697967 -0.213736 5 6 0 3.152764 -0.697753 -0.213894 6 6 0 1.944839 -1.409067 -0.170666 7 6 0 -0.604300 -1.348110 -0.053879 8 6 0 -0.604371 1.348090 -0.053575 9 1 0 1.950202 2.497611 -0.169996 10 1 0 4.095709 1.242595 -0.246098 11 1 0 4.095775 -1.242324 -0.246380 12 1 0 1.950334 -2.497470 -0.170561 13 1 0 -0.821508 -1.942825 -0.965499 14 1 0 -0.821610 1.942999 -0.965060 15 16 0 -1.746296 -0.000064 0.161354 16 8 0 -2.236039 -0.000231 1.522101 17 8 0 -2.701678 0.000033 -0.924944 18 1 0 -0.664691 2.086995 0.772154 19 1 0 -0.664581 -2.087204 0.771683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419432 0.000000 3 C 2.437412 1.393063 0.000000 4 C 2.793944 2.413502 1.402469 0.000000 5 C 2.413502 2.793944 2.429083 1.395720 0.000000 6 C 1.393063 2.437412 2.818276 2.429083 1.402469 7 C 1.490717 2.459535 3.756874 4.281033 3.816294 8 C 2.459535 1.490717 2.552540 3.816294 4.281033 9 H 3.427988 2.158916 1.088416 2.164878 3.414445 10 H 3.883374 3.399032 2.158718 1.089441 2.157576 11 H 3.399032 3.883374 3.415150 2.157576 1.089441 12 H 2.158916 3.427988 3.906682 3.414445 2.164878 13 H 2.161147 3.191586 4.418219 4.830474 4.232015 14 H 3.191586 2.161147 2.927342 4.232015 4.830474 15 S 2.602183 2.602183 3.964845 4.962698 4.962698 16 O 3.474871 3.474871 4.725465 5.704333 5.704333 17 O 3.605204 3.605204 4.913717 5.938602 5.938602 18 H 3.255753 2.162160 2.856039 4.180198 4.827015 19 H 2.162160 3.255753 4.463295 4.827015 4.180198 6 7 8 9 10 6 C 0.000000 7 C 2.552540 0.000000 8 C 3.756873 2.696200 0.000000 9 H 3.906682 4.618283 2.803711 0.000000 10 H 3.415150 5.370176 4.705204 2.486776 0.000000 11 H 2.158718 4.705204 5.370176 4.312357 2.484919 12 H 1.088416 2.803711 4.618283 4.995080 4.312357 13 H 2.927342 1.109917 3.421824 5.294589 5.902835 14 H 4.418218 3.421824 1.109917 2.936437 5.018715 15 S 3.964845 1.779805 1.779805 4.473508 5.986588 16 O 4.725465 2.638762 2.638762 5.160138 6.690455 17 O 4.913717 2.641068 2.641068 5.333651 6.943289 18 H 4.463295 3.533543 1.109706 2.809612 4.940775 19 H 2.856039 1.109706 3.533543 5.361378 5.897779 11 12 13 14 15 11 H 0.000000 12 H 2.486776 0.000000 13 H 5.018715 2.936437 0.000000 14 H 5.902835 5.294589 3.885825 0.000000 15 S 5.986588 4.473508 2.428857 2.428857 0.000000 16 O 6.690455 5.160138 3.458717 3.458717 1.446195 17 O 6.943289 5.333650 2.703957 2.703957 1.446651 18 H 5.897780 5.361379 4.391296 1.750221 2.428737 19 H 4.940775 2.809612 1.750221 4.391296 2.428737 16 17 18 19 16 O 0.000000 17 O 2.490953 0.000000 18 H 2.718100 3.374147 0.000000 19 H 2.718100 3.374147 4.174199 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5259802 0.6771917 0.6013114 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0295328576 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000102 0.000000 0.000438 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101412793214 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.43D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.44D-05 Max=3.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027380 -0.000011620 0.000122202 2 6 0.000027379 0.000011593 0.000122205 3 6 0.000012619 -0.000019088 -0.000033203 4 6 -0.000009394 0.000008586 -0.000198415 5 6 -0.000009395 -0.000008543 -0.000198401 6 6 0.000012616 0.000019096 -0.000033198 7 6 0.000017002 -0.000013897 0.000254619 8 6 0.000017001 0.000013839 0.000254621 9 1 0.000000954 -0.000001714 -0.000002907 10 1 -0.000011342 -0.000003248 -0.000027520 11 1 -0.000011344 0.000003254 -0.000027517 12 1 0.000000953 0.000001715 -0.000002902 13 1 0.000006981 -0.000000268 0.000053129 14 1 0.000006979 0.000000265 0.000053129 15 16 -0.000067314 0.000000004 0.000037342 16 8 -0.000381404 0.000000002 -0.000199257 17 8 0.000350549 0.000000029 -0.000201163 18 1 0.000004891 -0.000031333 0.000013617 19 1 0.000004888 0.000031329 0.000013617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381404 RMS 0.000103361 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 = 0.043961339 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 20.02771 # 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 0.741738 -0.709657 -0.117692 2 6 0 0.741700 0.709722 -0.117531 3 6 0 1.945251 1.409172 -0.171985 4 6 0 3.152893 0.697976 -0.223520 5 6 0 3.152930 -0.697760 -0.223677 6 6 0 1.945325 -1.409031 -0.172304 7 6 0 -0.602993 -1.348416 -0.041361 8 6 0 -0.603064 1.348393 -0.041056 9 1 0 1.950661 2.497578 -0.171720 10 1 0 4.095628 1.242604 -0.262403 11 1 0 4.095693 -1.242329 -0.262684 12 1 0 1.950792 -2.497436 -0.172284 13 1 0 -0.820000 -1.951839 -0.947319 14 1 0 -0.820103 1.952011 -0.946877 15 16 0 -1.746732 -0.000064 0.161897 16 8 0 -2.250972 -0.000231 1.517386 17 8 0 -2.690505 0.000035 -0.934500 18 1 0 -0.662205 2.079685 0.791573 19 1 0 -0.662096 -2.079899 0.791102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419379 0.000000 3 C 2.437382 1.393101 0.000000 4 C 2.793976 2.413550 1.402446 0.000000 5 C 2.413550 2.793976 2.429058 1.395736 0.000000 6 C 1.393101 2.437382 2.818204 2.429058 1.402446 7 C 1.490685 2.459661 3.756981 4.281073 3.816222 8 C 2.459661 1.490685 2.552400 3.816222 4.281073 9 H 3.427939 2.158923 1.088419 2.164858 3.414430 10 H 3.883406 3.399085 2.158713 1.089440 2.157589 11 H 3.399085 3.883406 3.415127 2.157589 1.089440 12 H 2.158923 3.427939 3.906612 3.414430 2.164858 13 H 2.161093 3.195523 4.420877 4.830040 4.228540 14 H 3.195523 2.161093 2.922724 4.228540 4.830041 15 S 2.602724 2.602724 3.965875 4.964085 4.964085 16 O 3.483256 3.483256 4.738003 5.720140 5.720140 17 O 3.598768 3.598768 4.904828 5.927725 5.927725 18 H 3.252421 2.161994 2.859521 4.182644 4.827027 19 H 2.161994 3.252421 4.460876 4.827027 4.182644 6 7 8 9 10 6 C 0.000000 7 C 2.552400 0.000000 8 C 3.756981 2.696809 0.000000 9 H 3.906612 4.618420 2.803428 0.000000 10 H 3.415127 5.370222 4.705092 2.486778 0.000000 11 H 2.158713 4.705092 5.370222 4.312348 2.484934 12 H 1.088419 2.803428 4.618420 4.995014 4.312348 13 H 2.922724 1.109942 3.429272 5.298625 5.902286 14 H 4.420878 3.429272 1.109942 2.928420 5.013599 15 S 3.965875 1.779749 1.779749 4.474397 5.988107 16 O 4.738003 2.638774 2.638774 5.171638 6.707579 17 O 4.904828 2.640781 2.640781 5.325408 6.931616 18 H 4.460876 3.528336 1.109755 2.815961 4.944547 19 H 2.859521 1.109755 3.528336 5.357874 5.897867 11 12 13 14 15 11 H 0.000000 12 H 2.486778 0.000000 13 H 5.013599 2.928420 0.000000 14 H 5.902286 5.298625 3.903850 0.000000 15 S 5.988107 4.474397 2.428707 2.428707 0.000000 16 O 6.707579 5.171638 3.454160 3.454160 1.446239 17 O 6.931616 5.325408 2.703473 2.703473 1.446649 18 H 5.897867 5.357874 4.393385 1.750268 2.428589 19 H 4.944547 2.815961 1.750268 4.393385 2.428589 16 17 18 19 16 O 0.000000 17 O 2.490971 0.000000 18 H 2.716069 3.379093 0.000000 19 H 2.716069 3.379093 4.159583 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5262945 0.6768928 0.6010213 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0121679601 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000096 0.000000 0.000440 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101463178101 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-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 0.000025003 -0.000011792 0.000107575 2 6 0.000025003 0.000011772 0.000107580 3 6 0.000009830 -0.000018893 -0.000029321 4 6 -0.000012473 0.000008512 -0.000174694 5 6 -0.000012472 -0.000008472 -0.000174709 6 6 0.000009831 0.000018900 -0.000029321 7 6 0.000013622 -0.000012442 0.000225183 8 6 0.000013622 0.000012394 0.000225189 9 1 0.000000734 -0.000001699 -0.000002558 10 1 -0.000011596 -0.000003239 -0.000024132 11 1 -0.000011595 0.000003243 -0.000024134 12 1 0.000000735 0.000001699 -0.000002561 13 1 0.000006665 0.000001967 0.000049698 14 1 0.000006667 -0.000001985 0.000049697 15 16 -0.000061452 -0.000000016 0.000033309 16 8 -0.000330068 0.000000022 -0.000188707 17 8 0.000319275 0.000000031 -0.000166804 18 1 0.000004333 -0.000030032 0.000009348 19 1 0.000004333 0.000030031 0.000009362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330068 RMS 0.000091635 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 = 0.049783859 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 20.27202 # 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 0.742476 -0.709634 -0.111653 2 6 0 0.742439 0.709698 -0.111492 3 6 0 1.945660 1.409141 -0.173623 4 6 0 3.152928 0.697984 -0.233289 5 6 0 3.152964 -0.697766 -0.233447 6 6 0 1.945735 -1.408999 -0.173941 7 6 0 -0.601699 -1.348686 -0.028823 8 6 0 -0.601770 1.348660 -0.028519 9 1 0 1.951044 2.497548 -0.173442 10 1 0 4.095370 1.242613 -0.278682 11 1 0 4.095436 -1.242334 -0.278963 12 1 0 1.951175 -2.497406 -0.174007 13 1 0 -0.818516 -1.960781 -0.929016 14 1 0 -0.818619 1.960948 -0.928574 15 16 0 -1.747111 -0.000064 0.162435 16 8 0 -2.265791 -0.000230 1.512510 17 8 0 -2.679160 0.000036 -0.943938 18 1 0 -0.659741 2.072247 0.810955 19 1 0 -0.659631 -2.072465 0.810487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419332 0.000000 3 C 2.437355 1.393134 0.000000 4 C 2.794004 2.413592 1.402426 0.000000 5 C 2.413592 2.794004 2.429036 1.395750 0.000000 6 C 1.393134 2.437355 2.818140 2.429036 1.402426 7 C 1.490656 2.459773 3.757075 4.281108 3.816158 8 C 2.459773 1.490656 2.552276 3.816158 4.281108 9 H 3.427896 2.158929 1.088421 2.164841 3.414417 10 H 3.883435 3.399132 2.158709 1.089440 2.157601 11 H 3.399132 3.883435 3.415106 2.157601 1.089440 12 H 2.158929 3.427896 3.906551 3.414417 2.164841 13 H 2.161053 3.199435 4.423536 4.829641 4.225125 14 H 3.199435 2.161053 2.918164 4.225125 4.829641 15 S 2.603201 2.603201 3.966781 4.965304 4.965304 16 O 3.491537 3.491537 4.750336 5.735663 5.735663 17 O 3.592203 3.592203 4.895705 5.916536 5.916536 18 H 3.249043 2.161841 2.863078 4.185150 4.827056 19 H 2.161841 3.249043 4.458430 4.827055 4.185150 6 7 8 9 10 6 C 0.000000 7 C 2.552276 0.000000 8 C 3.757075 2.697346 0.000000 9 H 3.906551 4.618541 2.803177 0.000000 10 H 3.415106 5.370262 4.704992 2.486780 0.000000 11 H 2.158709 4.704992 5.370262 4.312340 2.484947 12 H 1.088421 2.803177 4.618541 4.994955 4.312340 13 H 2.918164 1.109963 3.436608 5.302646 5.901775 14 H 4.423535 3.436608 1.109963 2.920479 5.008559 15 S 3.966781 1.779699 1.779699 4.475179 5.989442 16 O 4.750337 2.638796 2.638796 5.182956 6.724389 17 O 4.895705 2.640517 2.640517 5.316956 6.919597 18 H 4.458430 3.522978 1.109799 2.822430 4.948402 19 H 2.863078 1.109799 3.522978 5.354322 5.897972 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 5.008559 2.920479 0.000000 14 H 5.901775 5.302646 3.921729 0.000000 15 S 5.989442 4.475179 2.428572 2.428572 0.000000 16 O 6.724389 5.182956 3.449553 3.449553 1.446282 17 O 6.919597 5.316956 2.703150 2.703150 1.446644 18 H 5.897972 5.354322 4.395228 1.750311 2.428462 19 H 4.948402 2.822431 1.750311 4.395227 2.428462 16 17 18 19 16 O 0.000000 17 O 2.490986 0.000000 18 H 2.714174 3.384045 0.000000 19 H 2.714174 3.384045 4.144712 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5265693 0.6766302 0.6007663 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9969022351 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000090 0.000000 0.000443 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101507313292 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-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 0.000022768 -0.000011971 0.000093154 2 6 0.000022766 0.000011949 0.000093155 3 6 0.000007402 -0.000018721 -0.000025466 4 6 -0.000014923 0.000008431 -0.000151288 5 6 -0.000014922 -0.000008399 -0.000151277 6 6 0.000007398 0.000018728 -0.000025454 7 6 0.000010339 -0.000011170 0.000195894 8 6 0.000010336 0.000011125 0.000195895 9 1 0.000000546 -0.000001686 -0.000002227 10 1 -0.000011783 -0.000003230 -0.000020787 11 1 -0.000011785 0.000003235 -0.000020785 12 1 0.000000545 0.000001686 -0.000002224 13 1 0.000006359 0.000004170 0.000046226 14 1 0.000006357 -0.000004173 0.000046226 15 16 -0.000056272 0.000000007 0.000029264 16 8 -0.000279864 0.000000001 -0.000177122 17 8 0.000287158 0.000000020 -0.000133483 18 1 0.000003789 -0.000028676 0.000005150 19 1 0.000003786 0.000028673 0.000005150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287158 RMS 0.000080093 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 = 0.057173295 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 = 20.51632 # 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 0.743192 -0.709614 -0.105620 2 6 0 0.743155 0.709677 -0.105460 3 6 0 1.945993 1.409114 -0.175260 4 6 0 3.152831 0.697991 -0.243046 5 6 0 3.152868 -0.697771 -0.243203 6 6 0 1.946067 -1.408972 -0.175578 7 6 0 -0.600417 -1.348919 -0.016269 8 6 0 -0.600488 1.348891 -0.015964 9 1 0 1.951353 2.497523 -0.175163 10 1 0 4.094937 1.242620 -0.294937 11 1 0 4.095003 -1.242338 -0.295217 12 1 0 1.951484 -2.497381 -0.175727 13 1 0 -0.817055 -1.969644 -0.910597 14 1 0 -0.817158 1.969807 -0.910152 15 16 0 -1.747430 -0.000064 0.162969 16 8 0 -2.280496 -0.000230 1.507473 17 8 0 -2.667643 0.000038 -0.953257 18 1 0 -0.657297 2.064684 0.830297 19 1 0 -0.657188 -2.064906 0.829830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419291 0.000000 3 C 2.437332 1.393163 0.000000 4 C 2.794029 2.413629 1.402408 0.000000 5 C 2.413629 2.794029 2.429017 1.395762 0.000000 6 C 1.393163 2.437332 2.818085 2.429017 1.402408 7 C 1.490631 2.459870 3.757157 4.281138 3.816103 8 C 2.459870 1.490631 2.552169 3.816103 4.281138 9 H 3.427859 2.158933 1.088422 2.164826 3.414406 10 H 3.883459 3.399173 2.158705 1.089439 2.157612 11 H 3.399173 3.883459 3.415089 2.157612 1.089439 12 H 2.158933 3.427859 3.906498 3.414406 2.164826 13 H 2.161026 3.203321 4.426190 4.829275 4.221772 14 H 3.203321 2.161026 2.913666 4.221772 4.829275 15 S 2.603613 2.603613 3.967563 4.966356 4.966356 16 O 3.499712 3.499712 4.762462 5.750902 5.750902 17 O 3.585511 3.585511 4.886349 5.905036 5.905036 18 H 3.245618 2.161700 2.866711 4.187718 4.827101 19 H 2.161700 3.245618 4.455959 4.827102 4.187718 6 7 8 9 10 6 C 0.000000 7 C 2.552169 0.000000 8 C 3.757157 2.697810 0.000000 9 H 3.906498 4.618646 2.802961 0.000000 10 H 3.415089 5.370297 4.704906 2.486782 0.000000 11 H 2.158705 4.704906 5.370297 4.312332 2.484958 12 H 1.088422 2.802961 4.618646 4.994904 4.312332 13 H 2.913666 1.109979 3.443828 5.306649 5.901301 14 H 4.426190 3.443828 1.109979 2.912618 5.003596 15 S 3.967563 1.779656 1.779656 4.475854 5.990593 16 O 4.762462 2.638829 2.638829 5.194091 6.740884 17 O 4.886349 2.640275 2.640275 5.308294 6.907235 18 H 4.455959 3.517470 1.109839 2.829019 4.952340 19 H 2.866711 1.109839 3.517470 5.350725 5.898095 11 12 13 14 15 11 H 0.000000 12 H 2.486782 0.000000 13 H 5.003596 2.912618 0.000000 14 H 5.901301 5.306650 3.939452 0.000000 15 S 5.990593 4.475854 2.428454 2.428454 0.000000 16 O 6.740884 5.194091 3.444897 3.444897 1.446323 17 O 6.907235 5.308294 2.702988 2.702988 1.446635 18 H 5.898095 5.350724 4.396821 1.750348 2.428354 19 H 4.952340 2.829019 1.750348 4.396822 2.428354 16 17 18 19 16 O 0.000000 17 O 2.490999 0.000000 18 H 2.712419 3.389000 0.000000 19 H 2.712419 3.389000 4.129590 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5268052 0.6764038 0.6005465 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9837293794 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000083 0.000000 0.000445 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101545254541 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-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 0.000020645 -0.000012098 0.000078889 2 6 0.000020645 0.000012084 0.000078891 3 6 0.000005361 -0.000018574 -0.000021614 4 6 -0.000016781 0.000008383 -0.000128113 5 6 -0.000016781 -0.000008354 -0.000128127 6 6 0.000005363 0.000018579 -0.000021621 7 6 0.000007120 -0.000010043 0.000166738 8 6 0.000007122 0.000010007 0.000166743 9 1 0.000000385 -0.000001674 -0.000001887 10 1 -0.000011907 -0.000003223 -0.000017480 11 1 -0.000011905 0.000003226 -0.000017481 12 1 0.000000386 0.000001674 -0.000001888 13 1 0.000006063 0.000006308 0.000042714 14 1 0.000006064 -0.000006326 0.000042712 15 16 -0.000051872 -0.000000016 0.000025378 16 8 -0.000230652 0.000000023 -0.000164739 17 8 0.000254245 0.000000022 -0.000101107 18 1 0.000003250 -0.000027260 0.000000989 19 1 0.000003250 0.000027262 0.000001003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254245 RMS 0.000068760 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 42 Maximum DWI gradient std dev = 0.066916084 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 = 20.76063 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001427 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697450 -0.732684 -0.667326 2 6 0 0.697390 0.732764 -0.667200 3 6 0 1.846299 1.414329 -0.077430 4 6 0 2.895922 0.725262 0.426665 5 6 0 2.895994 -0.725096 0.426556 6 6 0 1.846458 -1.414204 -0.077662 7 6 0 -0.429240 -1.421916 -1.023675 8 6 0 -0.429447 1.421825 -1.023445 9 1 0 1.828230 2.504207 -0.077682 10 1 0 3.763489 1.231515 0.848790 11 1 0 3.763599 -1.231322 0.848636 12 1 0 1.828512 -2.504084 -0.078058 13 1 0 -1.142317 -1.089355 -1.772453 14 1 0 -1.142241 1.089272 -1.772516 15 16 0 -1.775448 0.000113 0.359242 16 8 0 -1.377044 -0.000604 1.724148 17 8 0 -3.084242 0.000161 -0.202121 18 1 0 -0.544046 2.475817 -0.798206 19 1 0 -0.543615 -2.475952 -0.798533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465449 0.000000 3 C 2.505494 1.460257 0.000000 4 C 2.855819 2.455634 1.353010 0.000000 5 C 2.455653 2.855787 2.435776 1.450358 0.000000 6 C 1.460271 2.505471 2.828533 2.435782 1.353008 7 C 1.368012 2.457442 3.757359 4.215515 3.694037 8 C 2.457362 1.368019 2.464553 3.694063 4.215487 9 H 3.479052 2.182736 1.090027 2.135176 3.438426 10 H 3.944272 3.456579 2.137036 1.089566 2.181549 11 H 3.456595 3.944241 3.396044 2.181546 1.089567 12 H 2.182749 3.479039 3.918454 3.438428 2.135170 13 H 2.175606 2.815356 4.251278 4.943312 4.612622 14 H 2.815215 2.175561 3.451138 4.612555 4.943197 15 S 2.775978 2.775840 3.912510 4.727799 4.727877 16 O 3.249402 3.249561 3.954448 4.524222 4.524100 17 O 3.880035 3.879916 5.130853 6.056692 6.056770 18 H 3.442807 2.143958 2.712936 4.049461 4.855899 19 H 2.143931 3.442848 4.622333 4.855852 4.049352 6 7 8 9 10 6 C 0.000000 7 C 2.464509 0.000000 8 C 3.757301 2.843741 0.000000 9 H 3.918453 4.626609 2.676401 0.000000 10 H 3.396048 5.303376 4.595889 2.494659 0.000000 11 H 2.137031 4.595843 5.303349 4.307888 2.462837 12 H 1.090028 2.676326 4.626542 5.008291 4.307886 13 H 3.451177 1.086160 2.715736 4.960855 6.026963 14 H 4.251146 2.715732 1.086174 3.701108 5.563961 15 S 3.912720 2.397269 2.396832 4.409975 5.695246 16 O 3.954207 3.235582 3.235816 4.449095 5.358119 17 O 5.131055 3.121905 3.121480 5.515262 7.036481 18 H 4.622332 3.905936 1.083865 2.479446 4.776582 19 H 2.712824 1.083864 3.905929 5.563026 5.916935 11 12 13 14 15 11 H 0.000000 12 H 2.494644 0.000000 13 H 5.564016 3.701115 0.000000 14 H 6.026845 4.960722 2.178627 0.000000 15 S 5.695347 4.410301 2.476271 2.476209 0.000000 16 O 5.357929 4.448702 3.669699 3.670098 1.421863 17 O 7.036588 5.515595 2.724713 2.724642 1.424104 18 H 5.916990 5.563008 3.744000 1.797116 2.997523 19 H 4.776438 2.479286 1.797113 3.744038 2.998125 16 17 18 19 16 O 0.000000 17 O 2.573915 0.000000 18 H 3.631641 3.596775 0.000000 19 H 3.631235 3.597447 4.951769 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9899724 0.6992685 0.6531870 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4196691487 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= -0.014232 -0.000004 -0.026968 Rot= 0.999997 -0.000009 0.002402 -0.000004 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) = 0.376955737875E-02 A.U. after 21 cycles NFock= 20 Conv=0.23D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.90D-04 Max=5.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.26D-05 Max=7.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.08D-05 Max=1.62D-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=1.62D-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=8.45D-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=2.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000180692 -0.000123265 -0.000142072 2 6 0.000176841 0.000111016 -0.000142979 3 6 -0.000016550 0.000133158 0.000075829 4 6 0.000061102 -0.000030499 0.000119483 5 6 0.000061446 0.000030501 0.000119661 6 6 -0.000015814 -0.000132866 0.000077232 7 6 0.001459327 -0.001539702 -0.002355028 8 6 0.001464586 0.001561386 -0.002367849 9 1 0.000013768 0.000010586 0.000026063 10 1 0.000001069 -0.000009508 0.000012393 11 1 0.000001624 0.000009485 0.000011856 12 1 0.000013854 -0.000010421 0.000025037 13 1 0.000090050 -0.000107053 0.000232237 14 1 0.000084309 0.000106101 0.000235693 15 16 -0.003900880 -0.000020968 0.004245934 16 8 0.000245161 0.000008049 0.000983288 17 8 -0.000434346 0.000003253 -0.000402514 18 1 0.000257667 0.000146866 -0.000375706 19 1 0.000256096 -0.000146119 -0.000378559 ------------------------------------------------------------------- Cartesian Forces: Max 0.004245934 RMS 0.000988406 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 = 0.000004793 at pt 18 Maximum DWI gradient std dev = 0.058041135 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 0.24424 # 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 0.696155 -0.734837 -0.668909 2 6 0 0.696083 0.734905 -0.668799 3 6 0 1.847290 1.414859 -0.076408 4 6 0 2.895739 0.726039 0.427122 5 6 0 2.895819 -0.725874 0.427012 6 6 0 1.847457 -1.414741 -0.076632 7 6 0 -0.417774 -1.430175 -1.036699 8 6 0 -0.417937 1.430160 -1.036501 9 1 0 1.829070 2.504831 -0.076246 10 1 0 3.763724 1.231172 0.849759 11 1 0 3.763858 -1.230973 0.849581 12 1 0 1.829366 -2.504716 -0.076635 13 1 0 -1.147612 -1.088660 -1.764338 14 1 0 -1.147643 1.088669 -1.764302 15 16 0 -1.783945 0.000061 0.368513 16 8 0 -1.376078 -0.000564 1.728635 17 8 0 -3.086268 0.000174 -0.203827 18 1 0 -0.527547 2.486634 -0.821317 19 1 0 -0.527238 -2.486694 -0.821665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469741 0.000000 3 C 2.509454 1.462376 0.000000 4 C 2.858953 2.457562 1.351762 0.000000 5 C 2.457570 2.858936 2.436305 1.451913 0.000000 6 C 1.462381 2.509442 2.829600 2.436309 1.351762 7 C 1.363672 2.462437 3.761235 4.215614 3.690311 8 C 2.462424 1.363680 2.460339 3.690315 4.215606 9 H 3.482843 2.183442 1.090125 2.134307 3.439285 10 H 3.947344 3.458717 2.136410 1.089578 2.182202 11 H 3.458724 3.947328 3.395749 2.182200 1.089578 12 H 2.183445 3.482834 3.919616 3.439288 2.134306 13 H 2.173621 2.815103 4.252781 4.944119 4.613346 14 H 2.815075 2.173615 3.453261 4.613327 4.944089 15 S 2.786972 2.786853 3.922433 4.736024 4.736095 16 O 3.252925 3.253069 3.956223 4.524413 4.524313 17 O 3.881142 3.881005 5.133961 6.058827 6.058916 18 H 3.449427 2.142216 2.709879 4.046874 4.857774 19 H 2.142202 3.449432 4.627732 4.857767 4.046851 6 7 8 9 10 6 C 0.000000 7 C 2.460333 0.000000 8 C 3.761225 2.860335 0.000000 9 H 3.919615 4.631960 2.669466 0.000000 10 H 3.395753 5.303435 4.591717 2.494510 0.000000 11 H 2.136407 4.591708 5.303427 4.307760 2.462145 12 H 1.090125 2.669458 4.631950 5.009547 4.307761 13 H 3.453276 1.085704 2.721512 4.962204 6.027964 14 H 4.252754 2.721523 1.085717 3.703494 5.565533 15 S 3.922614 2.426236 2.425948 4.418774 5.702971 16 O 3.956016 3.257178 3.257450 4.450570 5.357907 17 O 5.134179 3.140133 3.139776 5.518163 7.039019 18 H 4.627735 3.924262 1.083723 2.471661 4.773227 19 H 2.709858 1.083723 3.924264 5.569844 5.918492 11 12 13 14 15 11 H 0.000000 12 H 2.494505 0.000000 13 H 5.565551 3.703505 0.000000 14 H 6.027932 4.962179 2.177329 0.000000 15 S 5.703069 4.419059 2.477758 2.477670 0.000000 16 O 5.357759 4.450242 3.665653 3.665954 1.419961 17 O 7.039149 5.518524 2.716458 2.716279 1.422539 18 H 5.918502 5.569845 3.749199 1.796676 3.029402 19 H 4.773197 2.471635 1.796662 3.749225 3.029816 16 17 18 19 16 O 0.000000 17 O 2.580534 0.000000 18 H 3.661750 3.620887 0.000000 19 H 3.661339 3.621446 4.973328 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9745715 0.6972369 0.6517063 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1114602286 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000256 0.000002 -0.000268 Rot= 1.000000 -0.000001 0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.318309000443E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.54D-03 Max=3.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.61D-04 Max=5.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.38D-05 Max=7.42D-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=5.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.29D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=5.15D-08 Max=6.16D-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=2.95D-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 -0.000053319 -0.000357905 -0.000337541 2 6 -0.000053181 0.000359026 -0.000339148 3 6 0.000141663 0.000159644 0.000195460 4 6 0.000024013 0.000083867 0.000164172 5 6 0.000024512 -0.000084385 0.000163540 6 6 0.000141570 -0.000160067 0.000195910 7 6 0.002752081 -0.002278660 -0.003671061 8 6 0.002755736 0.002284424 -0.003674680 9 1 0.000020848 0.000013857 0.000035851 10 1 0.000002322 -0.000010711 0.000024896 11 1 0.000002470 0.000010683 0.000024719 12 1 0.000020804 -0.000013882 0.000035836 13 1 0.000010658 -0.000081094 0.000244214 14 1 0.000011728 0.000082504 0.000245469 15 16 -0.006241446 -0.000014581 0.006822347 16 8 0.000336003 0.000004991 0.001651563 17 8 -0.000711546 0.000001527 -0.000608079 18 1 0.000408023 0.000217470 -0.000586951 19 1 0.000407061 -0.000216709 -0.000586518 ------------------------------------------------------------------- Cartesian Forces: Max 0.006822347 RMS 0.001588103 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 = 0.030326441 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 = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 0.48847 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695188 -0.736654 -0.670412 2 6 0 0.695118 0.736726 -0.670305 3 6 0 1.848211 1.415305 -0.075522 4 6 0 2.895637 0.726665 0.427659 5 6 0 2.895718 -0.726503 0.427547 6 6 0 1.848376 -1.415188 -0.075745 7 6 0 -0.406626 -1.438072 -1.049904 8 6 0 -0.406776 1.438076 -1.049714 9 1 0 1.829871 2.505355 -0.074786 10 1 0 3.763858 1.230856 0.850948 11 1 0 3.763995 -1.230659 0.850764 12 1 0 1.830164 -2.505241 -0.075177 13 1 0 -1.151668 -1.088932 -1.757667 14 1 0 -1.151703 1.088963 -1.757624 15 16 0 -1.792520 0.000045 0.377922 16 8 0 -1.375237 -0.000554 1.733323 17 8 0 -3.088287 0.000177 -0.205462 18 1 0 -0.510114 2.497278 -0.845865 19 1 0 -0.509833 -2.497316 -0.846204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473380 0.000000 3 C 2.512824 1.464194 0.000000 4 C 2.861649 2.459250 1.350746 0.000000 5 C 2.459257 2.861635 2.436737 1.453168 0.000000 6 C 1.464199 2.512815 2.830493 2.436741 1.350746 7 C 1.360146 2.467322 3.765033 4.215949 3.687095 8 C 2.467315 1.360152 2.456530 3.687094 4.215941 9 H 3.486101 2.184115 1.090205 2.133552 3.439952 10 H 3.949983 3.460570 2.135900 1.089582 2.182702 11 H 3.460576 3.949969 3.395491 2.182700 1.089583 12 H 2.184118 3.486094 3.920588 3.439955 2.133552 13 H 2.171889 2.815315 4.254420 4.944969 4.613876 14 H 2.815301 2.171884 3.454773 4.613857 4.944947 15 S 2.798289 2.798181 3.932366 4.744393 4.744461 16 O 3.256754 3.256897 3.958181 4.524817 4.524722 17 O 3.882497 3.882361 5.136972 6.061020 6.061112 18 H 3.455699 2.140783 2.706621 4.044264 4.859427 19 H 2.140773 3.455701 4.632810 4.859424 4.044255 6 7 8 9 10 6 C 0.000000 7 C 2.456531 0.000000 8 C 3.765028 2.876148 0.000000 9 H 3.920587 4.637175 2.663111 0.000000 10 H 3.395494 5.303711 4.587989 2.494321 0.000000 11 H 2.135899 4.587988 5.303705 4.307584 2.461514 12 H 1.090205 2.663114 4.637172 5.010596 4.307586 13 H 3.454789 1.085318 2.727971 4.963926 6.028987 14 H 4.254405 2.727987 1.085326 3.705117 5.566644 15 S 3.932534 2.455111 2.454865 4.427555 5.710690 16 O 3.957980 3.278875 3.279156 4.452141 5.357728 17 O 5.137190 3.157997 3.157659 5.520985 7.041481 18 H 4.632813 3.941995 1.083579 2.463770 4.769680 19 H 2.706614 1.083578 3.941997 5.576380 5.919799 11 12 13 14 15 11 H 0.000000 12 H 2.494319 0.000000 13 H 5.566663 3.705136 0.000000 14 H 6.028965 4.963916 2.177895 0.000000 15 S 5.710785 4.427821 2.481391 2.481320 0.000000 16 O 5.357590 4.451823 3.663545 3.663841 1.418181 17 O 7.041614 5.521345 2.710348 2.710169 1.421038 18 H 5.919803 5.576384 3.755512 1.796188 3.062416 19 H 4.769667 2.463764 1.796180 3.755540 3.062774 16 17 18 19 16 O 0.000000 17 O 2.587166 0.000000 18 H 3.693212 3.645902 0.000000 19 H 3.692791 3.646429 4.994594 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9593465 0.6951281 0.6502346 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7994816375 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000300 0.000000 -0.000326 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.238292484971E-02 A.U. after 15 cycles NFock= 14 Conv=0.71D-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=3.46D-09 Max=3.19D-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 -0.000080820 -0.000411038 -0.000429554 2 6 -0.000080478 0.000412097 -0.000430513 3 6 0.000208774 0.000147217 0.000220954 4 6 0.000027804 0.000103511 0.000216776 5 6 0.000027921 -0.000104119 0.000216170 6 6 0.000208097 -0.000147237 0.000221048 7 6 0.003399152 -0.002597871 -0.004496991 8 6 0.003402929 0.002603327 -0.004500012 9 1 0.000023001 0.000012947 0.000043118 10 1 0.000000745 -0.000010545 0.000036552 11 1 0.000000803 0.000010467 0.000036389 12 1 0.000022899 -0.000012946 0.000043080 13 1 0.000007665 -0.000089510 0.000217901 14 1 0.000007609 0.000090017 0.000218119 15 16 -0.007664506 -0.000011497 0.008435268 16 8 0.000335409 0.000003661 0.002127855 17 8 -0.000875843 0.000000969 -0.000698059 18 1 0.000514739 0.000253223 -0.000739167 19 1 0.000514098 -0.000252670 -0.000738936 ------------------------------------------------------------------- Cartesian Forces: Max 0.008435268 RMS 0.001946035 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002226 at pt 67 Maximum DWI gradient std dev = 0.016397095 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 0.73272 # 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 0.694556 -0.738156 -0.671868 2 6 0 0.694486 0.738230 -0.671764 3 6 0 1.849078 1.415641 -0.074774 4 6 0 2.895614 0.727153 0.428291 5 6 0 2.895695 -0.726992 0.428177 6 6 0 1.849240 -1.415524 -0.074997 7 6 0 -0.395790 -1.445463 -1.063314 8 6 0 -0.395929 1.445481 -1.063133 9 1 0 1.830613 2.505753 -0.073313 10 1 0 3.763889 1.230585 0.852365 11 1 0 3.764027 -1.230391 0.852175 12 1 0 1.830901 -2.505638 -0.073705 13 1 0 -1.154317 -1.089935 -1.752725 14 1 0 -1.154355 1.089980 -1.752679 15 16 0 -1.801159 0.000034 0.387477 16 8 0 -1.374589 -0.000547 1.738259 17 8 0 -3.090306 0.000179 -0.206981 18 1 0 -0.491909 2.507552 -0.871709 19 1 0 -0.491646 -2.507572 -0.872040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476386 0.000000 3 C 2.515608 1.465730 0.000000 4 C 2.863937 2.460733 1.349937 0.000000 5 C 2.460739 2.863925 2.437057 1.454146 0.000000 6 C 1.465734 2.515600 2.831165 2.437060 1.349937 7 C 1.357339 2.471948 3.768628 4.216454 3.684375 8 C 2.471946 1.357343 2.453120 3.684372 4.216448 9 H 3.488816 2.184734 1.090269 2.132897 3.440426 10 H 3.952218 3.462169 2.135494 1.089579 2.183072 11 H 3.462174 3.952207 3.395254 2.183071 1.089580 12 H 2.184737 3.488810 3.921322 3.440429 2.132897 13 H 2.170330 2.815802 4.256033 4.945764 4.614181 14 H 2.815796 2.170327 3.455724 4.614166 4.945749 15 S 2.809935 2.809835 3.942315 4.752899 4.752964 16 O 3.261004 3.261147 3.960392 4.525505 4.525413 17 O 3.884127 3.883992 5.139895 6.063275 6.063367 18 H 3.461539 2.139629 2.703256 4.041674 4.860848 19 H 2.139621 3.461539 4.637480 4.860847 4.041671 6 7 8 9 10 6 C 0.000000 7 C 2.453126 0.000000 8 C 3.768626 2.890943 0.000000 9 H 3.921321 4.642098 2.657331 0.000000 10 H 3.395258 5.304148 4.584692 2.494091 0.000000 11 H 2.135493 4.584695 5.304143 4.307365 2.460976 12 H 1.090269 2.657340 4.642099 5.011391 4.307367 13 H 3.455739 1.084920 2.734780 4.965803 6.029930 14 H 4.256025 2.734797 1.084926 3.706038 5.567329 15 S 3.942474 2.483812 2.483597 4.436296 5.718403 16 O 3.960193 3.300704 3.300995 4.453835 5.357653 17 O 5.140112 3.175469 3.175147 5.523695 7.043870 18 H 4.637483 3.958823 1.083444 2.455920 4.766014 19 H 2.703256 1.083443 3.958826 5.582497 5.920892 11 12 13 14 15 11 H 0.000000 12 H 2.494089 0.000000 13 H 5.567346 3.706057 0.000000 14 H 6.029914 4.965801 2.179914 0.000000 15 S 5.718495 4.436547 2.487349 2.487289 0.000000 16 O 5.357521 4.453523 3.663640 3.663933 1.416536 17 O 7.044004 5.524053 2.706608 2.706428 1.419606 18 H 5.920894 5.582502 3.762564 1.795677 3.096342 19 H 4.766011 2.455925 1.795671 3.762590 3.096659 16 17 18 19 16 O 0.000000 17 O 2.593771 0.000000 18 H 3.725804 3.671573 0.000000 19 H 3.725376 3.672077 5.015124 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9443340 0.6929329 0.6487795 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4847536638 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000342 0.000000 -0.000386 Rot= 1.000000 0.000000 0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.146511246663E-02 A.U. after 15 cycles NFock= 14 Conv=0.68D-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=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.28D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.04D-08 Max=7.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.47D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.12D-09 Max=3.10D-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 -0.000048769 -0.000396307 -0.000487397 2 6 -0.000048370 0.000397547 -0.000488127 3 6 0.000241966 0.000114021 0.000211387 4 6 0.000040113 0.000096188 0.000264238 5 6 0.000040034 -0.000096841 0.000263681 6 6 0.000241125 -0.000113908 0.000211333 7 6 0.003694690 -0.002618907 -0.004946328 8 6 0.003697780 0.002623414 -0.004949080 9 1 0.000022712 0.000010063 0.000046235 10 1 -0.000001755 -0.000009314 0.000046717 11 1 -0.000001735 0.000009213 0.000046575 12 1 0.000022588 -0.000010056 0.000046188 13 1 0.000020905 -0.000096466 0.000166542 14 1 0.000020913 0.000096833 0.000166672 15 16 -0.008396646 -0.000009271 0.009316773 16 8 0.000256431 0.000002724 0.002441107 17 8 -0.000956113 0.000000585 -0.000692594 18 1 0.000577310 0.000255398 -0.000832088 19 1 0.000576822 -0.000254916 -0.000831835 ------------------------------------------------------------------- Cartesian Forces: Max 0.009316773 RMS 0.002128355 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001577 at pt 45 Maximum DWI gradient std dev = 0.011103016 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 = 0.97699 # 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 0.694228 -0.739391 -0.673343 2 6 0 0.694159 0.739468 -0.673241 3 6 0 1.849910 1.415870 -0.074144 4 6 0 2.895655 0.727533 0.429024 5 6 0 2.895736 -0.727374 0.428908 6 6 0 1.850070 -1.415752 -0.074367 7 6 0 -0.385202 -1.452271 -1.076933 8 6 0 -0.385334 1.452300 -1.076759 9 1 0 1.831297 2.506030 -0.071851 10 1 0 3.763823 1.230362 0.854009 11 1 0 3.763960 -1.230172 0.853815 12 1 0 1.831582 -2.505915 -0.072244 13 1 0 -1.155705 -1.091379 -1.749454 14 1 0 -1.155745 1.091433 -1.749406 15 16 0 -1.809838 0.000026 0.397163 16 8 0 -1.374194 -0.000542 1.743447 17 8 0 -3.092321 0.000180 -0.208339 18 1 0 -0.473197 2.517242 -0.898559 19 1 0 -0.472948 -2.517247 -0.898883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478859 0.000000 3 C 2.517894 1.467037 0.000000 4 C 2.865897 2.462056 1.349284 0.000000 5 C 2.462061 2.865886 2.437275 1.454908 0.000000 6 C 1.467040 2.517887 2.831622 2.437278 1.349285 7 C 1.355084 2.476229 3.771941 4.217046 3.682063 8 C 2.476228 1.355086 2.450077 3.682059 4.217041 9 H 3.491056 2.185290 1.090321 2.132319 3.440740 10 H 3.954130 3.463568 2.135168 1.089570 2.183350 11 H 3.463573 3.954120 3.395031 2.183348 1.089571 12 H 2.185292 3.491051 3.921828 3.440743 2.132319 13 H 2.168908 2.816422 4.257544 4.946487 4.614319 14 H 2.816420 2.168906 3.456259 4.614306 4.946475 15 S 2.821890 2.821797 3.952277 4.761507 4.761569 16 O 3.265753 3.265896 3.962916 4.526524 4.526434 17 O 3.886019 3.885886 5.142746 6.065570 6.065662 18 H 3.466880 2.138683 2.699908 4.039146 4.862038 19 H 2.138677 3.466878 4.641688 4.862039 4.039146 6 7 8 9 10 6 C 0.000000 7 C 2.450084 0.000000 8 C 3.771941 2.904571 0.000000 9 H 3.921828 4.646633 2.652101 0.000000 10 H 3.395034 5.304664 4.581770 2.493833 0.000000 11 H 2.135168 4.581775 5.304659 4.307116 2.460534 12 H 1.090321 2.652112 4.646636 5.011945 4.307118 13 H 3.456272 1.084528 2.741586 4.967684 6.030776 14 H 4.257541 2.741603 1.084533 3.706440 5.567694 15 S 3.952428 2.512312 2.512122 4.444985 5.726091 16 O 3.962720 3.322674 3.322974 4.455714 5.357746 17 O 5.142960 3.192580 3.192270 5.526295 7.046179 18 H 4.641691 3.974492 1.083317 2.448319 4.762341 19 H 2.699912 1.083317 3.974496 5.588097 5.921775 11 12 13 14 15 11 H 0.000000 12 H 2.493831 0.000000 13 H 5.567709 3.706457 0.000000 14 H 6.030763 4.967686 2.182812 0.000000 15 S 5.726180 4.445224 2.495399 2.495349 0.000000 16 O 5.357618 4.455404 3.665790 3.666081 1.415014 17 O 7.046314 5.526650 2.704999 2.704820 1.418237 18 H 5.921775 5.588104 3.769879 1.795200 3.130795 19 H 4.762342 2.448329 1.795196 3.769903 3.131081 16 17 18 19 16 O 0.000000 17 O 2.600274 0.000000 18 H 3.759152 3.697542 0.000000 19 H 3.758717 3.698027 5.034489 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9295694 0.6906536 0.6473473 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1690387305 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000376 0.000000 -0.000440 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.496253792278E-03 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=2.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.97D-04 Max=3.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.65D-05 Max=7.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.70D-06 Max=6.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=2.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.27D-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 0.000016743 -0.000349386 -0.000533125 2 6 0.000017152 0.000350660 -0.000533718 3 6 0.000255729 0.000074833 0.000185704 4 6 0.000053390 0.000078540 0.000306231 5 6 0.000053222 -0.000079197 0.000305739 6 6 0.000254861 -0.000074666 0.000185576 7 6 0.003760644 -0.002450005 -0.005134217 8 6 0.003763233 0.002453838 -0.005136680 9 1 0.000021225 0.000006576 0.000046276 10 1 -0.000004513 -0.000007631 0.000055127 11 1 -0.000004511 0.000007521 0.000055007 12 1 0.000021096 -0.000006564 0.000046224 13 1 0.000042316 -0.000097468 0.000107468 14 1 0.000042329 0.000097732 0.000107539 15 16 -0.008637656 -0.000007535 0.009674860 16 8 0.000120505 0.000002032 0.002631735 17 8 -0.000979511 0.000000293 -0.000618659 18 1 0.000602070 0.000234892 -0.000875672 19 1 0.000601676 -0.000234467 -0.000875415 ------------------------------------------------------------------- Cartesian Forces: Max 0.009674860 RMS 0.002189385 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 = 0.008589466 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.22126 # 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 0.694197 -0.740401 -0.674901 2 6 0 0.694129 0.740482 -0.674800 3 6 0 1.850726 1.416002 -0.073614 4 6 0 2.895746 0.727829 0.429868 5 6 0 2.895827 -0.727672 0.429751 6 6 0 1.850883 -1.415883 -0.073838 7 6 0 -0.374818 -1.458433 -1.090770 8 6 0 -0.374943 1.458472 -1.090602 9 1 0 1.831932 2.506199 -0.070420 10 1 0 3.763660 1.230186 0.855891 11 1 0 3.763798 -1.229999 0.855693 12 1 0 1.832212 -2.506084 -0.070815 13 1 0 -1.155935 -1.092995 -1.747802 14 1 0 -1.155975 1.093055 -1.747754 15 16 0 -1.818532 0.000019 0.406968 16 8 0 -1.374119 -0.000538 1.748896 17 8 0 -3.094333 0.000180 -0.209492 18 1 0 -0.454255 2.526168 -0.926140 19 1 0 -0.454017 -2.526160 -0.926457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480884 0.000000 3 C 2.519758 1.468151 0.000000 4 C 2.867584 2.463244 1.348756 0.000000 5 C 2.463249 2.867575 2.437406 1.455501 0.000000 6 C 1.468154 2.519752 2.831885 2.437409 1.348756 7 C 1.353259 2.480102 3.774921 4.217662 3.680097 8 C 2.480103 1.353261 2.447381 3.680092 4.217657 9 H 3.492886 2.185778 1.090364 2.131804 3.440925 10 H 3.955773 3.464801 2.134906 1.089556 2.183560 11 H 3.464805 3.955765 3.394816 2.183559 1.089556 12 H 2.185780 3.492882 3.922130 3.440927 2.131804 13 H 2.167585 2.817038 4.258870 4.947097 4.614322 14 H 2.817039 2.167584 3.456485 4.614311 4.947087 15 S 2.834161 2.834074 3.962250 4.770184 4.770245 16 O 3.271103 3.271248 3.965823 4.527924 4.527836 17 O 3.888191 3.888059 5.145544 6.067892 6.067983 18 H 3.471676 2.137903 2.696703 4.036743 4.863020 19 H 2.137898 3.471674 4.645408 4.863021 4.036745 6 7 8 9 10 6 C 0.000000 7 C 2.447388 0.000000 8 C 3.774921 2.916905 0.000000 9 H 3.922130 4.650717 2.647414 0.000000 10 H 3.394818 5.305201 4.579191 2.493559 0.000000 11 H 2.134906 4.579197 5.305197 4.306851 2.460185 12 H 1.090364 2.647426 4.650720 5.012283 4.306853 13 H 3.456496 1.084149 2.748061 4.969422 6.031484 14 H 4.258869 2.748076 1.084153 3.706482 5.567816 15 S 3.962394 2.540592 2.540423 4.453619 5.733735 16 O 3.965627 3.344811 3.345117 4.457847 5.358070 17 O 5.145756 3.209356 3.209058 5.528794 7.048406 18 H 4.645412 3.988791 1.083196 2.441169 4.758783 19 H 2.696709 1.083196 3.988795 5.593121 5.922474 11 12 13 14 15 11 H 0.000000 12 H 2.493558 0.000000 13 H 5.567829 3.706498 0.000000 14 H 6.031474 4.969425 2.186050 0.000000 15 S 5.733822 4.453848 2.505343 2.505301 0.000000 16 O 5.357945 4.457540 3.669872 3.670162 1.413603 17 O 7.048541 5.529145 2.705332 2.705154 1.416930 18 H 5.922473 5.593127 3.777012 1.794790 3.165416 19 H 4.758787 2.441182 1.794787 3.777035 3.165676 16 17 18 19 16 O 0.000000 17 O 2.606611 0.000000 18 H 3.792916 3.723468 0.000000 19 H 3.792475 3.723937 5.052328 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9150689 0.6882901 0.6459416 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8534455518 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000402 0.000000 -0.000487 Rot= 1.000000 0.000000 0.000048 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.478180202833E-03 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.83D-04 Max=3.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.01D-05 Max=6.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.35D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=6.23D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.24D-08 Max=9.68D-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 0.000099124 -0.000292797 -0.000579307 2 6 0.000099530 0.000294048 -0.000579813 3 6 0.000259629 0.000038715 0.000154432 4 6 0.000063136 0.000059534 0.000342807 5 6 0.000062934 -0.000060169 0.000342380 6 6 0.000258796 -0.000038530 0.000154280 7 6 0.003680627 -0.002167935 -0.005138568 8 6 0.003682811 0.002171221 -0.005140737 9 1 0.000019262 0.000003319 0.000044246 10 1 -0.000007264 -0.000005885 0.000061973 11 1 -0.000007272 0.000005776 0.000061870 12 1 0.000019139 -0.000003306 0.000044194 13 1 0.000065044 -0.000090559 0.000048774 14 1 0.000065068 0.000090764 0.000048812 15 16 -0.008533258 -0.000006134 0.009661340 16 8 -0.000053895 0.000001510 0.002730892 17 8 -0.000966005 0.000000059 -0.000498388 18 1 0.000596461 0.000200690 -0.000879720 19 1 0.000596132 -0.000200319 -0.000879466 ------------------------------------------------------------------- Cartesian Forces: Max 0.009661340 RMS 0.002167690 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= -0.0001851747 Current lowest Hessian eigenvalue = 0.0000547969 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 = 0.007309452 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.46553 # 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 0.694476 -0.741224 -0.676612 2 6 0 0.694409 0.741308 -0.676512 3 6 0 1.851543 1.416053 -0.073172 4 6 0 2.895873 0.728060 0.430836 5 6 0 2.895953 -0.727904 0.430718 6 6 0 1.851698 -1.415934 -0.073397 7 6 0 -0.364608 -1.463896 -1.104832 8 6 0 -0.364727 1.463943 -1.104669 9 1 0 1.832525 2.506278 -0.069031 10 1 0 3.763399 1.230052 0.858029 11 1 0 3.763536 -1.229869 0.857827 12 1 0 1.832802 -2.506162 -0.069428 13 1 0 -1.155085 -1.094530 -1.747726 14 1 0 -1.155125 1.094596 -1.747677 15 16 0 -1.827219 0.000013 0.416880 16 8 0 -1.374430 -0.000536 1.754622 17 8 0 -3.096346 0.000180 -0.210394 18 1 0 -0.435356 2.534187 -0.954186 19 1 0 -0.435127 -2.534167 -0.954495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482532 0.000000 3 C 2.521267 1.469101 0.000000 4 C 2.869038 2.464312 1.348326 0.000000 5 C 2.464316 2.869030 2.437467 1.455963 0.000000 6 C 1.469103 2.521261 2.831987 2.437470 1.348327 7 C 1.351771 2.483526 3.777532 4.218255 3.678431 8 C 2.483527 1.351773 2.445022 3.678425 4.218251 9 H 3.494364 2.186197 1.090399 2.131346 3.441011 10 H 3.957188 3.465888 2.134696 1.089538 2.183724 11 H 3.465892 3.957180 3.394610 2.183723 1.089538 12 H 2.186199 3.494360 3.922261 3.441013 2.131346 13 H 2.166330 2.817522 4.259926 4.947547 4.614210 14 H 2.817524 2.166330 3.456494 4.614201 4.947539 15 S 2.846771 2.846689 3.972230 4.778896 4.778955 16 O 3.277177 3.277322 3.969188 4.529762 4.529675 17 O 3.890677 3.890548 5.148313 6.070228 6.070319 18 H 3.475900 2.137261 2.693755 4.034534 4.863827 19 H 2.137257 3.475898 4.648637 4.863828 4.034538 6 7 8 9 10 6 C 0.000000 7 C 2.445030 0.000000 8 C 3.777533 2.927839 0.000000 9 H 3.922261 4.654305 2.643280 0.000000 10 H 3.394613 5.305716 4.576933 2.493284 0.000000 11 H 2.134695 4.576940 5.305712 4.306584 2.459921 12 H 1.090399 2.643292 4.654309 5.012440 4.306585 13 H 3.456504 1.083788 2.753901 4.970880 6.032008 14 H 4.259925 2.753915 1.083792 3.706313 5.567758 15 S 3.972368 2.568631 2.568479 4.462198 5.741309 16 O 3.968993 3.367141 3.367454 4.460313 5.358686 17 O 5.148523 3.225822 3.225534 5.531210 7.050547 18 H 4.648640 4.001545 1.083077 2.434659 4.755464 19 H 2.693761 1.083076 4.001548 5.597533 5.923024 11 12 13 14 15 11 H 0.000000 12 H 2.493283 0.000000 13 H 5.567770 3.706327 0.000000 14 H 6.032000 4.970884 2.189126 0.000000 15 S 5.741393 4.462417 2.517004 2.516968 0.000000 16 O 5.358563 4.460007 3.675783 3.676073 1.412294 17 O 7.050681 5.531557 2.707448 2.707272 1.415682 18 H 5.923023 5.597540 3.783556 1.794469 3.199866 19 H 4.755469 2.434673 1.794466 3.783577 3.200102 16 17 18 19 16 O 0.000000 17 O 2.612716 0.000000 18 H 3.826789 3.749037 0.000000 19 H 3.826342 3.749491 5.068353 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9008368 0.6858410 0.6445641 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5386299800 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000421 0.000000 -0.000527 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.142764194152E-02 A.U. after 13 cycles NFock= 12 Conv=0.60D-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 0.000189806 -0.000237637 -0.000631062 2 6 0.000190203 0.000238841 -0.000631498 3 6 0.000259029 0.000010564 0.000122113 4 6 0.000067295 0.000042849 0.000374544 5 6 0.000067090 -0.000043451 0.000374177 6 6 0.000258258 -0.000010379 0.000121970 7 6 0.003508278 -0.001827546 -0.005014346 8 6 0.003510126 0.001830369 -0.005016225 9 1 0.000017233 0.000000729 0.000040933 10 1 -0.000009959 -0.000004324 0.000067625 11 1 -0.000009974 0.000004221 0.000067535 12 1 0.000017119 -0.000000721 0.000040884 13 1 0.000085762 -0.000076528 -0.000005197 14 1 0.000085797 0.000076702 -0.000005175 15 16 -0.008190432 -0.000004984 0.009387335 16 8 -0.000250981 0.000001112 0.002763065 17 8 -0.000930231 -0.000000131 -0.000349686 18 1 0.000567931 0.000160069 -0.000853621 19 1 0.000567650 -0.000159756 -0.000853374 ------------------------------------------------------------------- Cartesian Forces: Max 0.009387335 RMS 0.002090698 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 = 0.006533079 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.70980 # 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 0.695092 -0.741889 -0.678548 2 6 0 0.695026 0.741977 -0.678450 3 6 0 1.852377 1.416043 -0.072813 4 6 0 2.896019 0.728239 0.431944 5 6 0 2.896098 -0.728085 0.431825 6 6 0 1.852530 -1.415923 -0.073038 7 6 0 -0.354555 -1.468614 -1.119119 8 6 0 -0.354669 1.468669 -1.118962 9 1 0 1.833089 2.506287 -0.067696 10 1 0 3.763029 1.229955 0.860455 11 1 0 3.763165 -1.229775 0.860251 12 1 0 1.833362 -2.506171 -0.068094 13 1 0 -1.153216 -1.095760 -1.749190 14 1 0 -1.153256 1.095831 -1.749141 15 16 0 -1.835871 0.000008 0.426885 16 8 0 -1.375200 -0.000534 1.760648 17 8 0 -3.098366 0.000180 -0.211001 18 1 0 -0.416766 2.541188 -0.982434 19 1 0 -0.416545 -2.541157 -0.982736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483866 0.000000 3 C 2.522478 1.469905 0.000000 4 C 2.870287 2.465265 1.347977 0.000000 5 C 2.465268 2.870281 2.437478 1.456325 0.000000 6 C 1.469907 2.522473 2.831966 2.437480 1.347977 7 C 1.350552 2.486468 3.779755 4.218790 3.677031 8 C 2.486469 1.350553 2.443000 3.677026 4.218786 9 H 3.495544 2.186549 1.090427 2.130942 3.441028 10 H 3.958400 3.466841 2.134528 1.089516 2.183852 11 H 3.466844 3.958394 3.394417 2.183852 1.089516 12 H 2.186550 3.495541 3.922262 3.441030 2.130943 13 H 2.165119 2.817758 4.260632 4.947790 4.613996 14 H 2.817761 2.165119 3.456362 4.613988 4.947783 15 S 2.859750 2.859672 3.982214 4.787602 4.787659 16 O 3.284112 3.284258 3.973099 4.532094 4.532007 17 O 3.893532 3.893404 5.151079 6.072569 6.072660 18 H 3.479536 2.136738 2.691166 4.032591 4.864499 19 H 2.136734 3.479533 4.651387 4.864500 4.032595 6 7 8 9 10 6 C 0.000000 7 C 2.443008 0.000000 8 C 3.779756 2.937282 0.000000 9 H 3.922262 4.657372 2.639715 0.000000 10 H 3.394420 5.306174 4.574988 2.493022 0.000000 11 H 2.134527 4.574994 5.306170 4.306325 2.459729 12 H 1.090427 2.639727 4.657376 5.012458 4.306327 13 H 3.456371 1.083452 2.758833 4.971939 6.032301 14 H 4.260631 2.758845 1.083455 3.706063 5.567570 15 S 3.982347 2.596397 2.596260 4.470717 5.748777 16 O 3.972905 3.389695 3.390013 4.463194 5.359649 17 O 5.151286 3.241995 3.241716 5.533566 7.052595 18 H 4.651391 4.012613 1.082956 2.428953 4.752500 19 H 2.691172 1.082956 4.012616 5.601325 5.923468 11 12 13 14 15 11 H 0.000000 12 H 2.493021 0.000000 13 H 5.567580 3.706074 0.000000 14 H 6.032293 4.971943 2.191591 0.000000 15 S 5.748859 4.470929 2.530223 2.530194 0.000000 16 O 5.359528 4.462889 3.683444 3.683734 1.411078 17 O 7.052728 5.533909 2.711221 2.711048 1.414493 18 H 5.923468 5.601332 3.789151 1.794245 3.233827 19 H 4.752505 2.428966 1.794243 3.789169 3.234044 16 17 18 19 16 O 0.000000 17 O 2.618530 0.000000 18 H 3.860498 3.773965 0.000000 19 H 3.860044 3.774404 5.082345 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8868699 0.6833046 0.6432156 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2249176826 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000432 0.000000 -0.000560 Rot= 1.000000 0.000000 0.000060 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.233233646281E-02 A.U. after 13 cycles NFock= 12 Conv=0.60D-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= 37 RMS=5.70D-08 Max=6.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.08D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=1.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000283240 -0.000188762 -0.000688970 2 6 0.000283618 0.000189879 -0.000689353 3 6 0.000256977 -0.000007839 0.000090030 4 6 0.000065155 0.000029679 0.000402161 5 6 0.000064955 -0.000030234 0.000401848 6 6 0.000256273 0.000008018 0.000089906 7 6 0.003279527 -0.001468265 -0.004800915 8 6 0.003281116 0.001470705 -0.004802529 9 1 0.000015403 -0.000001034 0.000036843 10 1 -0.000012678 -0.000003085 0.000072476 11 1 -0.000012691 0.000002987 0.000072399 12 1 0.000015300 0.000001044 0.000036799 13 1 0.000102837 -0.000057323 -0.000052201 14 1 0.000102874 0.000057468 -0.000052193 15 16 -0.007688421 -0.000004013 0.008934932 16 8 -0.000457539 0.000000796 0.002747036 17 8 -0.000882652 -0.000000294 -0.000186799 18 1 0.000523474 0.000118571 -0.000805847 19 1 0.000523232 -0.000118300 -0.000805622 ------------------------------------------------------------------- Cartesian Forces: Max 0.008934932 RMS 0.001978181 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 = 0.006031130 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.95406 # 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 0.696079 -0.742423 -0.680786 2 6 0 0.696014 0.742514 -0.680689 3 6 0 1.853246 1.415994 -0.072538 4 6 0 2.896168 0.728380 0.433210 5 6 0 2.896246 -0.728228 0.433091 6 6 0 1.853397 -1.415874 -0.072763 7 6 0 -0.344654 -1.472552 -1.133622 8 6 0 -0.344764 1.472614 -1.133469 9 1 0 1.833634 2.506248 -0.066426 10 1 0 3.762530 1.229885 0.863217 11 1 0 3.762666 -1.229709 0.863010 12 1 0 1.833904 -2.506131 -0.066826 13 1 0 -1.150378 -1.096490 -1.752159 14 1 0 -1.150418 1.096565 -1.752110 15 16 0 -1.844455 0.000004 0.436963 16 8 0 -1.376504 -0.000532 1.766996 17 8 0 -3.100403 0.000179 -0.211263 18 1 0 -0.398732 2.547101 -1.010634 19 1 0 -0.398520 -2.547060 -1.010928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484937 0.000000 3 C 2.523443 1.470580 0.000000 4 C 2.871349 2.466099 1.347694 0.000000 5 C 2.466102 2.871343 2.437457 1.456609 0.000000 6 C 1.470582 2.523439 2.831867 2.437459 1.347695 7 C 1.349546 2.488907 3.781582 4.219241 3.675873 8 C 2.488909 1.349547 2.441317 3.675868 4.219238 9 H 3.496474 2.186837 1.090448 2.130593 3.441002 10 H 3.959427 3.467664 2.134394 1.089493 2.183956 11 H 3.467666 3.959422 3.394242 2.183955 1.089493 12 H 2.186838 3.496472 3.922177 3.441004 2.130593 13 H 2.163933 2.817649 4.260922 4.947780 4.613686 14 H 2.817651 2.163933 3.456153 4.613679 4.947773 15 S 2.873129 2.873056 3.992194 4.796254 4.796310 16 O 3.292056 3.292204 3.977651 4.534977 4.534891 17 O 3.896817 3.896692 5.153874 6.074906 6.074996 18 H 3.482582 2.136321 2.689021 4.030980 4.865080 19 H 2.136318 3.482579 4.653689 4.865081 4.030983 6 7 8 9 10 6 C 0.000000 7 C 2.441324 0.000000 8 C 3.781583 2.945166 0.000000 9 H 3.922176 4.659903 2.636740 0.000000 10 H 3.394243 5.306552 4.573350 2.492785 0.000000 11 H 2.134394 4.573357 5.306549 4.306087 2.459594 12 H 1.090448 2.636751 4.659907 5.012379 4.306088 13 H 3.456159 1.083144 2.762623 4.972499 6.032319 14 H 4.260921 2.762633 1.083147 3.705847 5.567294 15 S 3.992322 2.623844 2.623721 4.479174 5.756091 16 O 3.977456 3.412497 3.412820 4.466583 5.361008 17 O 5.154078 3.257888 3.257618 5.535891 7.054540 18 H 4.653692 4.021898 1.082831 2.424182 4.749997 19 H 2.689026 1.082831 4.021901 5.604509 5.923856 11 12 13 14 15 11 H 0.000000 12 H 2.492784 0.000000 13 H 5.567302 3.705857 0.000000 14 H 6.032312 4.972502 2.193054 0.000000 15 S 5.756172 4.479379 2.544856 2.544833 0.000000 16 O 5.360889 4.466279 3.692790 3.693080 1.409952 17 O 7.054672 5.536230 2.716549 2.716379 1.413366 18 H 5.923856 5.604515 3.793492 1.794122 3.267010 19 H 4.750002 2.424194 1.794120 3.793508 3.267209 16 17 18 19 16 O 0.000000 17 O 2.623993 0.000000 18 H 3.893802 3.798004 0.000000 19 H 3.893343 3.798429 5.094161 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8731601 0.6806799 0.6418957 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9124114458 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000437 0.000000 -0.000586 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318038612659E-02 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.15D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=8.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.55D-05 Max=2.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.31D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.79D-07 Max=7.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.41D-08 Max=5.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.04D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000374732 -0.000147749 -0.000750757 2 6 0.000375092 0.000148780 -0.000751095 3 6 0.000255209 -0.000016908 0.000057768 4 6 0.000056764 0.000020056 0.000426363 5 6 0.000056578 -0.000020560 0.000426100 6 6 0.000254579 0.000017075 0.000057673 7 6 0.003019606 -0.001118538 -0.004527517 8 6 0.003020975 0.001120646 -0.004528885 9 1 0.000013948 -0.000001995 0.000032190 10 1 -0.000015509 -0.000002203 0.000076829 11 1 -0.000015524 0.000002114 0.000076764 12 1 0.000013856 0.000002003 0.000032154 13 1 0.000115621 -0.000035388 -0.000091076 14 1 0.000115662 0.000035519 -0.000091075 15 16 -0.007086944 -0.000003193 0.008366057 16 8 -0.000662652 0.000000545 0.002696876 17 8 -0.000830488 -0.000000431 -0.000020989 18 1 0.000469353 0.000080099 -0.000743792 19 1 0.000469142 -0.000079871 -0.000743589 ------------------------------------------------------------------- Cartesian Forces: Max 0.008366057 RMS 0.001844666 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 = 0.005660886 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 = 2.19831 # 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 0.697473 -0.742846 -0.683399 2 6 0 0.697409 0.742941 -0.683303 3 6 0 1.854167 1.415927 -0.072359 4 6 0 2.896298 0.728493 0.434658 5 6 0 2.896376 -0.728342 0.434538 6 6 0 1.854316 -1.415806 -0.072584 7 6 0 -0.334912 -1.475692 -1.148313 8 6 0 -0.335018 1.475761 -1.148165 9 1 0 1.834181 2.506182 -0.065246 10 1 0 3.761876 1.229836 0.866369 11 1 0 3.762012 -1.229662 0.866160 12 1 0 1.834446 -2.506065 -0.065647 13 1 0 -1.146623 -1.096564 -1.756585 14 1 0 -1.146661 1.096644 -1.756537 15 16 0 -1.852930 0.000000 0.447086 16 8 0 -1.378418 -0.000531 1.773691 17 8 0 -3.102471 0.000178 -0.211136 18 1 0 -0.381477 2.551894 -1.038540 19 1 0 -0.381272 -2.551843 -1.038827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485787 0.000000 3 C 2.524205 1.471139 0.000000 4 C 2.872234 2.466811 1.347468 0.000000 5 C 2.466814 2.872228 2.437423 1.456835 0.000000 6 C 1.471141 2.524202 2.831733 2.437425 1.347468 7 C 1.348713 2.490833 3.783015 4.219591 3.674939 8 C 2.490835 1.348713 2.439973 3.674934 4.219588 9 H 3.497200 2.187068 1.090462 2.130300 3.440958 10 H 3.960281 3.468358 2.134290 1.089470 2.184039 11 H 3.468360 3.960276 3.394087 2.184039 1.089470 12 H 2.187068 3.497197 3.922047 3.440959 2.130300 13 H 2.162760 2.817120 4.260747 4.947483 4.613290 14 H 2.817122 2.162761 3.455918 4.613284 4.947478 15 S 2.886931 2.886862 4.002154 4.804792 4.804847 16 O 3.301158 3.301306 3.982945 4.538466 4.538381 17 O 3.900601 3.900478 5.156730 6.077230 6.077319 18 H 3.485050 2.136001 2.687384 4.029754 4.865617 19 H 2.135999 3.485047 4.655582 4.865617 4.029757 6 7 8 9 10 6 C 0.000000 7 C 2.439979 0.000000 8 C 3.783016 2.951452 0.000000 9 H 3.922047 4.661901 2.634369 0.000000 10 H 3.394089 5.306835 4.572020 2.492585 0.000000 11 H 2.134290 4.572026 5.306832 4.305878 2.459498 12 H 1.090462 2.634379 4.661905 5.012248 4.305879 13 H 3.455923 1.082869 2.765092 4.972484 6.032030 14 H 4.260747 2.765101 1.082872 3.705763 5.566966 15 S 4.002279 2.650914 2.650802 4.487563 5.763189 16 O 3.982750 3.435565 3.435893 4.470580 5.362803 17 O 5.156932 3.273511 3.273250 5.538219 7.056369 18 H 4.655586 4.029350 1.082700 2.420440 4.748041 19 H 2.687389 1.082700 4.029353 5.607113 5.924234 11 12 13 14 15 11 H 0.000000 12 H 2.492584 0.000000 13 H 5.566974 3.705771 0.000000 14 H 6.032024 4.972487 2.193208 0.000000 15 S 5.763268 4.487762 2.560760 2.560742 0.000000 16 O 5.362685 4.470275 3.703763 3.704053 1.408915 17 O 7.056500 5.538554 2.723343 2.723178 1.412306 18 H 5.924234 5.607120 3.796352 1.794095 3.299154 19 H 4.748046 2.420451 1.794094 3.796365 3.299337 16 17 18 19 16 O 0.000000 17 O 2.629049 0.000000 18 H 3.926500 3.820950 0.000000 19 H 3.926035 3.821362 5.103737 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8596967 0.6779679 0.6406036 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6010718971 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000437 0.000000 -0.000605 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.396577972316E-02 A.U. after 12 cycles NFock= 11 Conv=0.87D-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= 39 RMS=5.14D-08 Max=5.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.02D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-09 Max=1.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000459812 -0.000114521 -0.000812577 2 6 0.000460151 0.000115455 -0.000812875 3 6 0.000254660 -0.000018437 0.000024305 4 6 0.000042661 0.000013552 0.000447676 5 6 0.000042487 -0.000014004 0.000447462 6 6 0.000254096 0.000018593 0.000024240 7 6 0.002746964 -0.000798753 -0.004216457 8 6 0.002748155 0.000800583 -0.004217603 9 1 0.000013009 -0.000002302 0.000026990 10 1 -0.000018537 -0.000001660 0.000080857 11 1 -0.000018551 0.000001578 0.000080804 12 1 0.000012927 0.000002309 0.000026961 13 1 0.000123999 -0.000013169 -0.000121341 14 1 0.000124041 0.000013286 -0.000121348 15 16 -0.006431966 -0.000002496 0.007728407 16 8 -0.000857465 0.000000341 0.002622872 17 8 -0.000778266 -0.000000549 0.000139035 18 1 0.000411002 0.000047132 -0.000673793 19 1 0.000410820 -0.000046939 -0.000673617 ------------------------------------------------------------------- Cartesian Forces: Max 0.007728407 RMS 0.001700952 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 = 0.005331898 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.44256 # 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 0.699306 -0.743178 -0.686457 2 6 0 0.699244 0.743275 -0.686361 3 6 0 1.855159 1.415861 -0.072295 4 6 0 2.896387 0.728584 0.436312 5 6 0 2.896464 -0.728435 0.436191 6 6 0 1.855306 -1.415740 -0.072521 7 6 0 -0.325340 -1.478036 -1.163152 8 6 0 -0.325442 1.478112 -1.163007 9 1 0 1.834752 2.506110 -0.064196 10 1 0 3.761033 1.229797 0.869978 11 1 0 3.761168 -1.229627 0.869766 12 1 0 1.835015 -2.505992 -0.064598 13 1 0 -1.142011 -1.095884 -1.762397 14 1 0 -1.142047 1.095967 -1.762349 15 16 0 -1.861249 -0.000003 0.457217 16 8 0 -1.381016 -0.000530 1.780754 17 8 0 -3.104583 0.000176 -0.210574 18 1 0 -0.365182 2.555579 -1.065922 19 1 0 -0.364984 -2.555520 -1.066203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486453 0.000000 3 C 2.524805 1.471594 0.000000 4 C 2.872952 2.467397 1.347289 0.000000 5 C 2.467399 2.872948 2.437392 1.457019 0.000000 6 C 1.471595 2.524802 2.831601 2.437393 1.347289 7 C 1.348020 2.492254 3.784071 4.219832 3.674211 8 C 2.492255 1.348020 2.438965 3.674207 4.219830 9 H 3.497759 2.187248 1.090470 2.130065 3.440915 10 H 3.960971 3.468926 2.134210 1.089447 2.184107 11 H 3.468928 3.960966 3.393959 2.184106 1.089447 12 H 2.187248 3.497757 3.921913 3.440916 2.130065 13 H 2.161596 2.816128 4.260086 4.946884 4.612818 14 H 2.816129 2.161596 3.455700 4.612812 4.946878 15 S 2.901163 2.901096 4.012075 4.813146 4.813200 16 O 3.311555 3.311704 3.989083 4.542610 4.542525 17 O 3.904947 3.904827 5.159683 6.079529 6.079617 18 H 3.486965 2.135771 2.686293 4.028952 4.866151 19 H 2.135768 3.486963 4.657119 4.866151 4.028955 6 7 8 9 10 6 C 0.000000 7 C 2.438970 0.000000 8 C 3.784072 2.956148 0.000000 9 H 3.921913 4.663381 2.632604 0.000000 10 H 3.393961 5.307017 4.570992 2.492431 0.000000 11 H 2.134210 4.570997 5.307014 4.305705 2.459425 12 H 1.090470 2.632612 4.663385 5.012102 4.305706 13 H 3.455705 1.082629 2.766135 4.971857 6.031420 14 H 4.260085 2.766142 1.082631 3.705882 5.566620 15 S 4.012196 2.677535 2.677434 4.495876 5.769995 16 O 3.988888 3.458910 3.459241 4.475293 5.365062 17 O 5.159881 3.288876 3.288624 5.540592 7.058062 18 H 4.657123 4.034984 1.082562 2.417771 4.746690 19 H 2.686297 1.082562 4.034986 5.609184 5.924647 11 12 13 14 15 11 H 0.000000 12 H 2.492431 0.000000 13 H 5.566626 3.705888 0.000000 14 H 6.031413 4.971858 2.191851 0.000000 15 S 5.770074 4.496070 2.577779 2.577766 0.000000 16 O 5.364945 4.474988 3.716294 3.716584 1.407968 17 O 7.058193 5.540922 2.731518 2.731357 1.411320 18 H 5.924647 5.609191 3.797594 1.794156 3.330040 19 H 4.746694 2.417780 1.794155 3.797605 3.330208 16 17 18 19 16 O 0.000000 17 O 2.633642 0.000000 18 H 3.958431 3.842658 0.000000 19 H 3.957961 3.843056 5.111099 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8464666 0.6751721 0.6393380 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2907820748 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000431 0.000000 -0.000617 Rot= 1.000000 0.000000 0.000074 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.468681599125E-02 A.U. after 12 cycles NFock= 11 Conv=0.73D-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= 37 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 0.000534329 -0.000088306 -0.000869867 2 6 0.000534643 0.000089145 -0.000870123 3 6 0.000255637 -0.000014899 -0.000011341 4 6 0.000023761 0.000009518 0.000466379 5 6 0.000023602 -0.000009919 0.000466206 6 6 0.000255135 0.000015042 -0.000011371 7 6 0.002475402 -0.000522692 -0.003885436 8 6 0.002476444 0.000524284 -0.003886393 9 1 0.000012693 -0.000002141 0.000021150 10 1 -0.000021784 -0.000001395 0.000084587 11 1 -0.000021797 0.000001322 0.000084542 12 1 0.000012621 0.000002148 0.000021130 13 1 0.000128222 0.000007139 -0.000143068 14 1 0.000128264 -0.000007031 -0.000143080 15 16 -0.005759120 -0.000001895 0.007059411 16 8 -0.001034922 0.000000171 0.002532608 17 8 -0.000728761 -0.000000654 0.000286512 18 1 0.000352896 0.000020893 -0.000600996 19 1 0.000352737 -0.000020729 -0.000600848 ------------------------------------------------------------------- Cartesian Forces: Max 0.007059411 RMS 0.001555076 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 = 0.004995540 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 2.68681 # 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 0.701602 -0.743434 -0.690014 2 6 0 0.701541 0.743534 -0.689920 3 6 0 1.856243 1.415813 -0.072380 4 6 0 2.896408 0.728660 0.438198 5 6 0 2.896485 -0.728512 0.438077 6 6 0 1.856388 -1.415691 -0.072606 7 6 0 -0.315953 -1.479620 -1.178080 8 6 0 -0.316050 1.479701 -1.177939 9 1 0 1.835383 2.506046 -0.063336 10 1 0 3.759961 1.229763 0.874108 11 1 0 3.760095 -1.229597 0.873895 12 1 0 1.835642 -2.505929 -0.063739 13 1 0 -1.136618 -1.094412 -1.769488 14 1 0 -1.136654 1.094500 -1.769442 15 16 0 -1.869360 -0.000005 0.467312 16 8 0 -1.384364 -0.000530 1.788202 17 8 0 -3.106751 0.000174 -0.209540 18 1 0 -0.349972 2.558215 -1.092572 19 1 0 -0.349780 -2.558147 -1.092847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486968 0.000000 3 C 2.525275 1.471955 0.000000 4 C 2.873516 2.467856 1.347150 0.000000 5 C 2.467858 2.873513 2.437376 1.457172 0.000000 6 C 1.471956 2.525273 2.831504 2.437377 1.347150 7 C 1.347441 2.493192 3.784777 4.219966 3.673674 8 C 2.493193 1.347441 2.438278 3.673670 4.219964 9 H 3.498186 2.187385 1.090470 2.129886 3.440890 10 H 3.961508 3.469371 2.134151 1.089425 2.184161 11 H 3.469373 3.961504 3.393860 2.184160 1.089425 12 H 2.187386 3.498185 3.921805 3.440891 2.129886 13 H 2.160441 2.814666 4.258946 4.945985 4.612282 14 H 2.814666 2.160441 3.455530 4.612277 4.945980 15 S 2.915808 2.915745 4.021931 4.821239 4.821292 16 O 3.323359 3.323510 3.996165 4.547443 4.547358 17 O 3.909906 3.909788 5.162767 6.081791 6.081878 18 H 3.488372 2.135620 2.685751 4.028587 4.866718 19 H 2.135618 3.488370 4.658353 4.866717 4.028589 6 7 8 9 10 6 C 0.000000 7 C 2.438283 0.000000 8 C 3.784778 2.959321 0.000000 9 H 3.921805 4.664379 2.631424 0.000000 10 H 3.393861 5.307100 4.570256 2.492329 0.000000 11 H 2.134150 4.570261 5.307097 4.305572 2.459360 12 H 1.090471 2.631431 4.664383 5.011975 4.305573 13 H 3.455534 1.082423 2.765740 4.970618 6.030496 14 H 4.258945 2.765746 1.082426 3.706246 5.566282 15 S 4.022049 2.703636 2.703544 4.504110 5.776424 16 O 3.995969 3.482534 3.482868 4.480836 5.367800 17 O 5.162962 3.304000 3.303757 5.543056 7.059598 18 H 4.658356 4.038883 1.082419 2.416159 4.745963 19 H 2.685754 1.082419 4.038885 5.610783 5.925129 11 12 13 14 15 11 H 0.000000 12 H 2.492328 0.000000 13 H 5.566287 3.706251 0.000000 14 H 6.030490 4.970619 2.188912 0.000000 15 S 5.776502 4.504299 2.595749 2.595740 0.000000 16 O 5.367684 4.480530 3.730297 3.730587 1.407115 17 O 7.059728 5.543380 2.740981 2.740826 1.410413 18 H 5.925130 5.610789 3.797197 1.794291 3.359504 19 H 4.745967 2.416167 1.794291 3.797207 3.359659 16 17 18 19 16 O 0.000000 17 O 2.637725 0.000000 18 H 3.989486 3.863049 0.000000 19 H 3.989011 3.863434 5.116362 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8334537 0.6722994 0.6380967 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9813592604 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000420 0.000000 -0.000622 Rot= 1.000000 0.000000 0.000077 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.534484160511E-02 A.U. after 12 cycles NFock= 11 Conv=0.63D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.20D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.58D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.62D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=6.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.59D-07 Max=1.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.72D-08 Max=5.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.99D-09 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000594864 -0.000067962 -0.000918297 2 6 0.000595153 0.000068714 -0.000918523 3 6 0.000257979 -0.000008870 -0.000049556 4 6 0.000001273 0.000007262 0.000482380 5 6 0.000001126 -0.000007618 0.000482247 6 6 0.000257530 0.000009002 -0.000049555 7 6 0.002215115 -0.000298177 -0.003548615 8 6 0.002216027 0.000299565 -0.003549402 9 1 0.000013058 -0.000001710 0.000014604 10 1 -0.000025217 -0.000001333 0.000087912 11 1 -0.000025229 0.000001267 0.000087877 12 1 0.000012993 0.000001717 0.000014592 13 1 0.000128801 0.000023833 -0.000156724 14 1 0.000128843 -0.000023733 -0.000156739 15 16 -0.005096060 -0.000001390 0.006388496 16 8 -0.001189749 0.000000032 0.002431534 17 8 -0.000683250 -0.000000737 0.000416486 18 1 0.000298440 0.000001596 -0.000529421 19 1 0.000298302 -0.000001458 -0.000529297 ------------------------------------------------------------------- Cartesian Forces: Max 0.006388496 RMS 0.001412880 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 = 0.004632551 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 2.93105 # 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 0.704365 -0.743628 -0.694111 2 6 0 0.704305 0.743731 -0.694018 3 6 0 1.857437 1.415792 -0.072653 4 6 0 2.896335 0.728725 0.440340 5 6 0 2.896411 -0.728579 0.440218 6 6 0 1.857580 -1.415670 -0.072879 7 6 0 -0.306761 -1.480509 -1.193027 8 6 0 -0.306855 1.480596 -1.192889 9 1 0 1.836116 2.506004 -0.062748 10 1 0 3.758618 1.229729 0.878822 11 1 0 3.758751 -1.229565 0.878607 12 1 0 1.836372 -2.505886 -0.063152 13 1 0 -1.130541 -1.092187 -1.777718 14 1 0 -1.130575 1.092281 -1.777673 15 16 0 -1.877210 -0.000007 0.477324 16 8 0 -1.388518 -0.000530 1.796043 17 8 0 -3.108989 0.000171 -0.208006 18 1 0 -0.335901 2.559904 -1.118312 19 1 0 -0.335716 -2.559828 -1.118581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487359 0.000000 3 C 2.525644 1.472234 0.000000 4 C 2.873940 2.468195 1.347045 0.000000 5 C 2.468197 2.873937 2.437382 1.457304 0.000000 6 C 1.472235 2.525642 2.831462 2.437382 1.347045 7 C 1.346955 2.493694 3.785175 4.220003 3.673309 8 C 2.493695 1.346955 2.437886 3.673305 4.220000 9 H 3.498512 2.187487 1.090465 2.129761 3.440890 10 H 3.961908 3.469704 2.134107 1.089405 2.184203 11 H 3.469705 3.961905 3.393790 2.184203 1.089405 12 H 2.187488 3.498511 3.921746 3.440891 2.129761 13 H 2.159300 2.812768 4.257373 4.944819 4.611702 14 H 2.812769 2.159300 3.455425 4.611697 4.944813 15 S 2.930829 2.930769 4.031693 4.828990 4.829042 16 O 3.336648 3.336800 4.004274 4.552988 4.552904 17 O 3.915508 3.915393 5.166012 6.083999 6.084085 18 H 3.489329 2.135541 2.685727 4.028642 4.867337 19 H 2.135539 3.489327 4.659339 4.867337 4.028644 6 7 8 9 10 6 C 0.000000 7 C 2.437891 0.000000 8 C 3.785176 2.961105 0.000000 9 H 3.921745 4.664948 2.630780 0.000000 10 H 3.393790 5.307095 4.569791 2.492277 0.000000 11 H 2.134107 4.569796 5.307092 4.305480 2.459294 12 H 1.090466 2.630786 4.664950 5.011889 4.305480 13 H 3.455428 1.082252 2.764000 4.968818 6.029293 14 H 4.257371 2.764005 1.082254 3.706863 5.565973 15 S 4.031808 2.729151 2.729067 4.512267 5.782388 16 O 4.004078 3.506433 3.506771 4.487324 5.371018 17 O 5.166204 3.318909 3.318675 5.545661 7.060951 18 H 4.659343 4.041208 1.082271 2.415529 4.745840 19 H 2.685729 1.082271 4.041210 5.611978 5.925701 11 12 13 14 15 11 H 0.000000 12 H 2.492277 0.000000 13 H 5.565979 3.706866 0.000000 14 H 6.029287 4.968818 2.184468 0.000000 15 S 5.782465 4.512453 2.614495 2.614491 0.000000 16 O 5.370903 4.487017 3.745669 3.745959 1.406357 17 O 7.061079 5.545980 2.751636 2.751487 1.409594 18 H 5.925702 5.611983 3.795265 1.794486 3.387451 19 H 4.745843 2.415535 1.794485 3.795273 3.387595 16 17 18 19 16 O 0.000000 17 O 2.641256 0.000000 18 H 4.019612 3.882125 0.000000 19 H 4.019133 3.882497 5.119732 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8206387 0.6693600 0.6368765 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6725690713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000406 0.000000 -0.000621 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.594320352417E-02 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.31D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.49D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.33D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.55D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.56D-08 Max=5.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.85D-09 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.81D-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 0.000639189 -0.000052368 -0.000954482 2 6 0.000639455 0.000053045 -0.000954679 3 6 0.000261250 -0.000002561 -0.000089785 4 6 -0.000023426 0.000006214 0.000495193 5 6 -0.000023563 -0.000006532 0.000495100 6 6 0.000260849 0.000002681 -0.000089754 7 6 0.001973262 -0.000127474 -0.003217193 8 6 0.001974060 0.000128690 -0.003217839 9 1 0.000014081 -0.000001178 0.000007402 10 1 -0.000028741 -0.000001398 0.000090634 11 1 -0.000028753 0.000001339 0.000090607 12 1 0.000014025 0.000001185 0.000007396 13 1 0.000126343 0.000035887 -0.000163237 14 1 0.000126384 -0.000035793 -0.000163253 15 16 -0.004463750 -0.000000962 0.005738449 16 8 -0.001318422 -0.000000083 0.002323535 17 8 -0.000641926 -0.000000807 0.000525644 18 1 0.000249902 -0.000011313 -0.000461920 19 1 0.000249782 0.000011430 -0.000461818 ------------------------------------------------------------------- Cartesian Forces: Max 0.005738449 RMS 0.001278405 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 = 0.004245874 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.17528 # 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 0.707582 -0.743773 -0.698766 2 6 0 0.707524 0.743880 -0.698674 3 6 0 1.858757 1.415802 -0.073156 4 6 0 2.896140 0.728783 0.442756 5 6 0 2.896215 -0.728638 0.442633 6 6 0 1.858899 -1.415679 -0.073382 7 6 0 -0.297772 -1.480803 -1.207917 8 6 0 -0.297862 1.480896 -1.207782 9 1 0 1.836999 2.505988 -0.062528 10 1 0 3.756963 1.229691 0.884164 11 1 0 3.757095 -1.229531 0.883948 12 1 0 1.837252 -2.505869 -0.062932 13 1 0 -1.123889 -1.089321 -1.786916 14 1 0 -1.123920 1.089419 -1.786872 15 16 0 -1.884749 -0.000008 0.487203 16 8 0 -1.393512 -0.000530 1.804275 17 8 0 -3.111304 0.000168 -0.205957 18 1 0 -0.322953 2.560785 -1.143005 19 1 0 -0.322774 -2.560703 -1.143269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487653 0.000000 3 C 2.525937 1.472443 0.000000 4 C 2.874244 2.468426 1.346968 0.000000 5 C 2.468428 2.874241 2.437412 1.457420 0.000000 6 C 1.472444 2.525935 2.831480 2.437413 1.346968 7 C 1.346545 2.493825 3.785316 4.219960 3.673094 8 C 2.493826 1.346545 2.437749 3.673091 4.219957 9 H 3.498761 2.187561 1.090455 2.129683 3.440920 10 H 3.962190 3.469938 2.134077 1.089388 2.184236 11 H 3.469939 3.962187 3.393747 2.184236 1.089388 12 H 2.187561 3.498760 3.921743 3.440921 2.129683 13 H 2.158184 2.810510 4.255442 4.943437 4.611098 14 H 2.810510 2.158184 3.455389 4.611093 4.943431 15 S 2.946166 2.946108 4.041332 4.836322 4.836374 16 O 3.351451 3.351604 4.013477 4.559248 4.559163 17 O 3.921760 3.921648 5.169445 6.086139 6.086223 18 H 3.489908 2.135523 2.686154 4.029073 4.868018 19 H 2.135521 3.489906 4.660129 4.868017 4.029074 6 7 8 9 10 6 C 0.000000 7 C 2.437753 0.000000 8 C 3.785317 2.961699 0.000000 9 H 3.921743 4.665154 2.630599 0.000000 10 H 3.393748 5.307019 4.569567 2.492272 0.000000 11 H 2.134077 4.569572 5.307016 4.305425 2.459221 12 H 1.090455 2.630604 4.665157 5.011857 4.305426 13 H 3.455391 1.082113 2.761110 4.966550 6.027868 14 H 4.255440 2.761114 1.082115 3.707705 5.565710 15 S 4.041445 2.754030 2.753954 4.520358 5.787802 16 O 4.013280 3.530602 3.530943 4.494862 5.374704 17 O 5.169634 3.333641 3.333416 5.548460 7.062094 18 H 4.660133 4.042188 1.082122 2.415745 4.746255 19 H 2.686156 1.082122 4.042190 5.612840 5.926366 11 12 13 14 15 11 H 0.000000 12 H 2.492272 0.000000 13 H 5.565715 3.707707 0.000000 14 H 6.027862 4.966549 2.178739 0.000000 15 S 5.787879 4.520540 2.633843 2.633843 0.000000 16 O 5.374588 4.494554 3.762288 3.762579 1.405699 17 O 7.062221 5.548773 2.763374 2.763232 1.408867 18 H 5.926367 5.612845 3.792017 1.794724 3.413862 19 H 4.746258 2.415750 1.794724 3.792024 3.413995 16 17 18 19 16 O 0.000000 17 O 2.644209 0.000000 18 H 4.048814 3.899964 0.000000 19 H 4.048330 3.900323 5.121488 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079988 0.6663663 0.6356737 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3641346102 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000391 0.000000 -0.000615 Rot= 1.000000 0.000000 0.000083 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648640151354E-02 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.27D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.22D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.53D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.42D-08 Max=4.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.69D-09 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.89D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000666605 -0.000040516 -0.000976422 2 6 0.000666846 0.000041123 -0.000976591 3 6 0.000264812 0.000002479 -0.000130536 4 6 -0.000048864 0.000005952 0.000504004 5 6 -0.000048992 -0.000006239 0.000503946 6 6 0.000264449 -0.000002366 -0.000130479 7 6 0.001754142 -0.000007848 -0.002899741 8 6 0.001754842 0.000008921 -0.002900269 9 1 0.000015651 -0.000000673 -0.000000221 10 1 -0.000032222 -0.000001532 0.000092519 11 1 -0.000032234 0.000001478 0.000092499 12 1 0.000015600 0.000000680 -0.000000220 13 1 0.000121583 0.000043016 -0.000163854 14 1 0.000121621 -0.000042928 -0.000163872 15 16 -0.003877257 -0.000000600 0.005126189 16 8 -0.001419152 -0.000000183 0.002211332 17 8 -0.000604214 -0.000000863 0.000612191 18 1 0.000208445 -0.000018850 -0.000400279 19 1 0.000208340 0.000018950 -0.000400196 ------------------------------------------------------------------- Cartesian Forces: Max 0.005126189 RMS 0.001154188 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 = 0.003855236 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.41952 # 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 0.711224 -0.743880 -0.703976 2 6 0 0.711167 0.743990 -0.703884 3 6 0 1.860218 1.415840 -0.073932 4 6 0 2.895800 0.728834 0.445457 5 6 0 2.895875 -0.728691 0.445334 6 6 0 1.860357 -1.415717 -0.074157 7 6 0 -0.288981 -1.480624 -1.222675 8 6 0 -0.289068 1.480722 -1.222542 9 1 0 1.838082 2.506000 -0.062773 10 1 0 3.754963 1.229648 0.890159 11 1 0 3.755095 -1.229492 0.889942 12 1 0 1.838332 -2.505881 -0.063176 13 1 0 -1.116778 -1.085976 -1.796897 14 1 0 -1.116808 1.086079 -1.796853 15 16 0 -1.891939 -0.000009 0.496910 16 8 0 -1.399362 -0.000531 1.812886 17 8 0 -3.113701 0.000165 -0.203395 18 1 0 -0.311041 2.561023 -1.166560 19 1 0 -0.310868 -2.560934 -1.166820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487870 0.000000 3 C 2.526170 1.472596 0.000000 4 C 2.874449 2.468570 1.346913 0.000000 5 C 2.468571 2.874446 2.437466 1.457525 0.000000 6 C 1.472597 2.526168 2.831558 2.437466 1.346913 7 C 1.346199 2.493662 3.785257 4.219858 3.673005 8 C 2.493662 1.346199 2.437815 3.673002 4.219855 9 H 3.498953 2.187611 1.090441 2.129644 3.440977 10 H 3.962377 3.470091 2.134057 1.089374 2.184260 11 H 3.470092 3.962374 3.393729 2.184260 1.089374 12 H 2.187611 3.498952 3.921797 3.440978 2.129644 13 H 2.157104 2.807995 4.253257 4.941910 4.610492 14 H 2.807994 2.157104 3.455413 4.610488 4.941904 15 S 2.961744 2.961689 4.050823 4.843171 4.843222 16 O 3.367750 3.367904 4.023811 4.566208 4.566123 17 O 3.928643 3.928534 5.173081 6.088192 6.088275 18 H 3.490186 2.135553 2.686939 4.029807 4.868751 19 H 2.135551 3.490184 4.660767 4.868750 4.029809 6 7 8 9 10 6 C 0.000000 7 C 2.437819 0.000000 8 C 3.785258 2.961346 0.000000 9 H 3.921797 4.665077 2.630785 0.000000 10 H 3.393729 5.306895 4.569544 2.492305 0.000000 11 H 2.134057 4.569548 5.306892 4.305403 2.459140 12 H 1.090442 2.630789 4.665079 5.011881 4.305404 13 H 3.455415 1.082001 2.757340 4.963938 6.026296 14 H 4.253254 2.757343 1.082002 3.708718 5.565500 15 S 4.050935 2.778249 2.778179 4.528398 5.792599 16 O 4.023612 3.555032 3.555375 4.503537 5.378832 17 O 5.173266 3.348240 3.348024 5.551499 7.063005 18 H 4.660770 4.042097 1.081974 2.416631 4.747109 19 H 2.686941 1.081974 4.042099 5.613442 5.927112 11 12 13 14 15 11 H 0.000000 12 H 2.492305 0.000000 13 H 5.565505 3.708719 0.000000 14 H 6.026290 4.963936 2.172055 0.000000 15 S 5.792675 4.528577 2.653629 2.653633 0.000000 16 O 5.378717 4.503227 3.780023 3.780314 1.405142 17 O 7.063129 5.551807 2.776086 2.775951 1.408237 18 H 5.927112 5.613446 3.787762 1.794990 3.438787 19 H 4.747111 2.416634 1.794990 3.787767 3.438912 16 17 18 19 16 O 0.000000 17 O 2.646573 0.000000 18 H 4.077144 3.916706 0.000000 19 H 4.076656 3.917051 5.121957 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7955104 0.6633326 0.6344835 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0557728890 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000375 0.000000 -0.000603 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.697944703364E-02 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.47D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.33D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.14D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.51D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=4.28D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.49D-09 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000677975 -0.000031532 -0.000983581 2 6 0.000678195 0.000032080 -0.000983729 3 6 0.000267937 0.000005467 -0.000169610 4 6 -0.000073564 0.000006189 0.000507854 5 6 -0.000073686 -0.000006451 0.000507826 6 6 0.000267606 -0.000005359 -0.000169532 7 6 0.001559575 0.000067367 -0.002602429 8 6 0.001560192 -0.000066417 -0.002602863 9 1 0.000017570 -0.000000277 -0.000007865 10 1 -0.000035493 -0.000001691 0.000093349 11 1 -0.000035505 0.000001642 0.000093337 12 1 0.000017523 0.000000285 -0.000007859 13 1 0.000115225 0.000045628 -0.000160012 14 1 0.000115260 -0.000045546 -0.000160031 15 16 -0.003346401 -0.000000294 0.004563265 16 8 -0.001491706 -0.000000269 0.002096899 17 8 -0.000569124 -0.000000909 0.000675668 18 1 0.000174255 -0.000022228 -0.000345378 19 1 0.000174164 0.000022316 -0.000345310 ------------------------------------------------------------------- Cartesian Forces: Max 0.004563265 RMS 0.001041546 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 = 0.003484163 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.66377 # 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 0.715247 -0.743959 -0.709715 2 6 0 0.715191 0.744071 -0.709624 3 6 0 1.861825 1.415902 -0.075013 4 6 0 2.895299 0.728881 0.448441 5 6 0 2.895373 -0.728739 0.448318 6 6 0 1.861962 -1.415778 -0.075238 7 6 0 -0.280379 -1.480104 -1.237235 8 6 0 -0.280463 1.480207 -1.237104 9 1 0 1.839409 2.506037 -0.063564 10 1 0 3.752596 1.229603 0.896802 11 1 0 3.752727 -1.229450 0.896584 12 1 0 1.839656 -2.505918 -0.063967 13 1 0 -1.109322 -1.082347 -1.807476 14 1 0 -1.109350 1.082455 -1.807433 15 16 0 -1.898753 -0.000010 0.506413 16 8 0 -1.406061 -0.000533 1.821857 17 8 0 -3.116180 0.000161 -0.200341 18 1 0 -0.300037 2.560787 -1.188930 19 1 0 -0.299869 -2.560691 -1.189186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488030 0.000000 3 C 2.526359 1.472705 0.000000 4 C 2.874580 2.468647 1.346875 0.000000 5 C 2.468648 2.874577 2.437536 1.457619 0.000000 6 C 1.472705 2.526357 2.831681 2.437537 1.346875 7 C 1.345904 2.493289 3.785056 4.219721 3.673015 8 C 2.493289 1.345904 2.438030 3.673012 4.219718 9 H 3.499104 2.187644 1.090425 2.129633 3.441055 10 H 3.962492 3.470184 2.134045 1.089362 2.184279 11 H 3.470186 3.962489 3.393729 2.184279 1.089362 12 H 2.187644 3.499103 3.921898 3.441056 2.129634 13 H 2.156070 2.805340 4.250929 4.940313 4.609906 14 H 2.805339 2.156070 3.455481 4.609902 4.940308 15 S 2.977486 2.977433 4.060149 4.849492 4.849543 16 O 3.385481 3.385637 4.035279 4.573839 4.573754 17 O 3.936115 3.936010 5.176926 6.090142 6.090223 18 H 3.490242 2.135621 2.687976 4.030761 4.869517 19 H 2.135619 3.490240 4.661287 4.869517 4.030762 6 7 8 9 10 6 C 0.000000 7 C 2.438033 0.000000 8 C 3.785056 2.960311 0.000000 9 H 3.921898 4.664797 2.631232 0.000000 10 H 3.393730 5.306743 4.569674 2.492363 0.000000 11 H 2.134045 4.569678 5.306740 4.305407 2.459053 12 H 1.090426 2.631235 4.664799 5.011955 4.305408 13 H 3.455482 1.081911 2.753001 4.961124 6.024657 14 H 4.250926 2.753004 1.081913 3.709831 5.565345 15 S 4.060259 2.801806 2.801742 4.536409 5.796732 16 O 4.035079 3.579711 3.580057 4.513400 5.383373 17 O 5.177107 3.362751 3.362545 5.554817 7.063663 18 H 4.661289 4.041227 1.081830 2.417989 4.748280 19 H 2.687977 1.081830 4.041229 5.613846 5.927913 11 12 13 14 15 11 H 0.000000 12 H 2.492363 0.000000 13 H 5.565349 3.709831 0.000000 14 H 6.024650 4.961122 2.164803 0.000000 15 S 5.796808 4.536586 2.673712 2.673719 0.000000 16 O 5.383257 4.513088 3.798741 3.799033 1.404685 17 O 7.063786 5.555118 2.789656 2.789530 1.407703 18 H 5.927913 5.613851 3.782852 1.795271 3.462334 19 H 4.748281 2.417992 1.795271 3.782857 3.462452 16 17 18 19 16 O 0.000000 17 O 2.648356 0.000000 18 H 4.104690 3.932528 0.000000 19 H 4.104198 3.932859 5.121478 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7831516 0.6602731 0.6333012 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7472514082 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000361 0.000000 -0.000589 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742741900496E-02 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.07D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.49D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 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 0.000675408 -0.000024704 -0.000976695 2 6 0.000675607 0.000025201 -0.000976825 3 6 0.000269920 0.000006296 -0.000204562 4 6 -0.000096158 0.000006756 0.000505868 5 6 -0.000096276 -0.000006997 0.000505868 6 6 0.000269614 -0.000006193 -0.000204466 7 6 0.001389371 0.000107277 -0.002329277 8 6 0.001389916 -0.000106428 -0.002329638 9 1 0.000019593 -0.000000036 -0.000015039 10 1 -0.000038383 -0.000001851 0.000092977 11 1 -0.000038395 0.000001806 0.000092970 12 1 0.000019550 0.000000045 -0.000015030 13 1 0.000107917 0.000044622 -0.000153149 14 1 0.000107949 -0.000044547 -0.000153167 15 16 -0.002876438 -0.000000037 0.004056452 16 8 -0.001537176 -0.000000343 0.001981746 17 8 -0.000535524 -0.000000943 0.000716745 18 1 0.000146793 -0.000022658 -0.000297417 19 1 0.000146713 0.000022736 -0.000297362 ------------------------------------------------------------------- Cartesian Forces: Max 0.004056452 RMS 0.000940843 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 = 0.003157700 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.90801 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719598 -0.744016 -0.715943 2 6 0 0.719543 0.744131 -0.715852 3 6 0 1.863581 1.415980 -0.076416 4 6 0 2.894626 0.728922 0.451693 5 6 0 2.894699 -0.728782 0.451570 6 6 0 1.863716 -1.415855 -0.076640 7 6 0 -0.271950 -1.479369 -1.251543 8 6 0 -0.272030 1.479478 -1.251415 9 1 0 1.841010 2.506095 -0.064956 10 1 0 3.749857 1.229557 0.904057 11 1 0 3.749987 -1.229407 0.903839 12 1 0 1.841253 -2.505974 -0.065358 13 1 0 -1.101623 -1.078627 -1.818488 14 1 0 -1.101648 1.078741 -1.818447 15 16 0 -1.905183 -0.000010 0.515693 16 8 0 -1.413577 -0.000535 1.831158 17 8 0 -3.118732 0.000156 -0.196833 18 1 0 -0.289786 2.560235 -1.210109 19 1 0 -0.289624 -2.560133 -1.210362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488147 0.000000 3 C 2.526514 1.472780 0.000000 4 C 2.874659 2.468679 1.346848 0.000000 5 C 2.468681 2.874657 2.437617 1.457705 0.000000 6 C 1.472781 2.526512 2.831835 2.437618 1.346848 7 C 1.345652 2.492785 3.784767 4.219569 3.673097 8 C 2.492785 1.345652 2.438337 3.673094 4.219567 9 H 3.499224 2.187663 1.090409 2.129641 3.441146 10 H 3.962557 3.470238 2.134039 1.089353 2.184292 11 H 3.470239 3.962555 3.393744 2.184292 1.089353 12 H 2.187663 3.499223 3.922033 3.441147 2.129642 13 H 2.155090 2.802659 4.248566 4.938720 4.609354 14 H 2.802658 2.155090 3.455572 4.609350 4.938715 15 S 2.993317 2.993265 4.069299 4.855265 4.855315 16 O 3.404544 3.404701 4.047853 4.582100 4.582014 17 O 3.944114 3.944012 5.180974 6.091974 6.092054 18 H 3.490148 2.135713 2.689157 4.031844 4.870293 19 H 2.135711 3.490146 4.661716 4.870293 4.031845 6 7 8 9 10 6 C 0.000000 7 C 2.438340 0.000000 8 C 3.784767 2.958847 0.000000 9 H 3.922033 4.664388 2.631837 0.000000 10 H 3.393744 5.306583 4.569912 2.492435 0.000000 11 H 2.134038 4.569916 5.306580 4.305430 2.458964 12 H 1.090409 2.631840 4.664389 5.012069 4.305430 13 H 3.455574 1.081840 2.748399 4.958245 6.023024 14 H 4.248562 2.748401 1.081841 3.710971 5.565238 15 S 4.069407 2.824726 2.824667 4.544411 5.800184 16 O 4.047650 3.604623 3.604972 4.524463 5.388292 17 O 5.181150 3.377214 3.377017 5.558431 7.064056 18 H 4.661718 4.039856 1.081693 2.419628 4.749644 19 H 2.689158 1.081693 4.039858 5.614109 5.928737 11 12 13 14 15 11 H 0.000000 12 H 2.492435 0.000000 13 H 5.565242 3.710971 0.000000 14 H 6.023018 4.958243 2.157368 0.000000 15 S 5.800260 4.544586 2.693980 2.693990 0.000000 16 O 5.388176 4.524148 3.818313 3.818606 1.404323 17 O 7.064177 5.558725 2.803974 2.803856 1.407264 18 H 5.928737 5.614113 3.777635 1.795556 3.484646 19 H 4.749645 2.419629 1.795555 3.777639 3.484757 16 17 18 19 16 O 0.000000 17 O 2.649584 0.000000 18 H 4.131556 3.947616 0.000000 19 H 4.131060 3.947933 5.120368 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7709062 0.6572011 0.6321221 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4384458001 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000348 0.000000 -0.000573 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783518081386E-02 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.50D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.01D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.48D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 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 0.000661692 -0.000019487 -0.000957383 2 6 0.000661876 0.000019942 -0.000957500 3 6 0.000270161 0.000005329 -0.000233228 4 6 -0.000115498 0.000007541 0.000497504 5 6 -0.000115612 -0.000007765 0.000497524 6 6 0.000269872 -0.000005227 -0.000233116 7 6 0.001241950 0.000121729 -0.002082435 8 6 0.001242434 -0.000120967 -0.002082738 9 1 0.000021474 0.000000038 -0.000021272 10 1 -0.000040734 -0.000001999 0.000091343 11 1 -0.000040747 0.000001957 0.000091341 12 1 0.000021433 -0.000000029 -0.000021259 13 1 0.000100225 0.000041145 -0.000144540 14 1 0.000100254 -0.000041076 -0.000144557 15 16 -0.002468809 0.000000177 0.003608446 16 8 -0.001557688 -0.000000408 0.001867142 17 8 -0.000502395 -0.000000969 0.000736979 18 1 0.000125091 -0.000021210 -0.000256147 19 1 0.000125020 0.000021279 -0.000256103 ------------------------------------------------------------------- Cartesian Forces: Max 0.003608446 RMS 0.000851737 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 = 0.002901966 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 4.15227 # 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 0.724223 -0.744057 -0.722602 2 6 0 0.724170 0.744176 -0.722512 3 6 0 1.865479 1.416064 -0.078141 4 6 0 2.893781 0.728960 0.455183 5 6 0 2.893854 -0.728821 0.455060 6 6 0 1.865612 -1.415939 -0.078364 7 6 0 -0.263673 -1.478528 -1.265566 8 6 0 -0.263750 1.478641 -1.265440 9 1 0 1.842896 2.506166 -0.066958 10 1 0 3.746756 1.229512 0.911860 11 1 0 3.746885 -1.229365 0.911642 12 1 0 1.843137 -2.506045 -0.067359 13 1 0 -1.093759 -1.074982 -1.829799 14 1 0 -1.093782 1.075101 -1.829759 15 16 0 -1.911237 -0.000009 0.524748 16 8 0 -1.421861 -0.000537 1.840754 17 8 0 -3.121342 0.000151 -0.192925 18 1 0 -0.280135 2.559504 -1.230132 19 1 0 -0.279979 -2.559396 -1.230381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488233 0.000000 3 C 2.526642 1.472832 0.000000 4 C 2.874706 2.468686 1.346830 0.000000 5 C 2.468687 2.874704 2.437702 1.457781 0.000000 6 C 1.472833 2.526640 2.832003 2.437702 1.346830 7 C 1.345436 2.492219 3.784432 4.219419 3.673226 8 C 2.492219 1.345435 2.438690 3.673223 4.219416 9 H 3.499321 2.187672 1.090393 2.129660 3.441243 10 H 3.962593 3.470267 2.134036 1.089345 2.184302 11 H 3.470268 3.962591 3.393767 2.184302 1.089345 12 H 2.187672 3.499321 3.922187 3.441244 2.129660 13 H 2.154172 2.800051 4.246257 4.937188 4.608846 14 H 2.800049 2.154172 3.455669 4.608843 4.937182 15 S 3.009176 3.009126 4.078274 4.860497 4.860547 16 O 3.424805 3.424964 4.061467 4.590940 4.590853 17 O 3.952565 3.952467 5.185206 6.093678 6.093756 18 H 3.489963 2.135819 2.690390 4.032980 4.871054 19 H 2.135818 3.489962 4.662073 4.871054 4.032980 6 7 8 9 10 6 C 0.000000 7 C 2.438693 0.000000 8 C 3.784432 2.957169 0.000000 9 H 3.922187 4.663913 2.632513 0.000000 10 H 3.393767 5.306431 4.570215 2.492511 0.000000 11 H 2.134036 4.570218 5.306428 4.305464 2.458877 12 H 1.090393 2.632516 4.663914 5.012210 4.305464 13 H 3.455670 1.081781 2.743794 4.955418 6.021459 14 H 4.246254 2.743795 1.081783 3.712074 5.565171 15 S 4.078381 2.847053 2.846997 4.552422 5.802970 16 O 4.061263 3.629749 3.630101 4.536691 5.393558 17 O 5.185378 3.391654 3.391467 5.562341 7.064181 18 H 4.662075 4.038221 1.081563 2.421381 4.751091 19 H 2.690390 1.081564 4.038222 5.614274 5.929555 11 12 13 14 15 11 H 0.000000 12 H 2.492511 0.000000 13 H 5.565174 3.712074 0.000000 14 H 6.021453 4.955416 2.150082 0.000000 15 S 5.803046 4.552595 2.714356 2.714368 0.000000 16 O 5.393440 4.536372 3.838625 3.838919 1.404051 17 O 7.064299 5.562628 2.818928 2.818819 1.406915 18 H 5.929554 5.614277 3.772409 1.795836 3.505881 19 H 4.751092 2.421381 1.795836 3.772412 3.505987 16 17 18 19 16 O 0.000000 17 O 2.650300 0.000000 18 H 4.157847 3.962138 0.000000 19 H 4.157346 3.962441 5.118900 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7587653 0.6541277 0.6309420 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1293721044 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000337 0.000000 -0.000556 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.820721275386E-02 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.94D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.46D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 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 0.000639762 -0.000015486 -0.000927742 2 6 0.000639934 0.000015905 -0.000927846 3 6 0.000268224 0.000003150 -0.000254146 4 6 -0.000130750 0.000008460 0.000482697 5 6 -0.000130862 -0.000008667 0.000482736 6 6 0.000267952 -0.000003052 -0.000254023 7 6 0.001114980 0.000119841 -0.001862478 8 6 0.001115413 -0.000119151 -0.001862739 9 1 0.000023006 -0.000000043 -0.000026215 10 1 -0.000042420 -0.000002129 0.000088491 11 1 -0.000042435 0.000002090 0.000088494 12 1 0.000022966 0.000000052 -0.000026198 13 1 0.000092601 0.000036308 -0.000135200 14 1 0.000092628 -0.000036243 -0.000135217 15 16 -0.002121952 0.000000356 0.003218637 16 8 -0.001556087 -0.000000465 0.001754249 17 8 -0.000468966 -0.000000987 0.000738579 18 1 0.000108035 -0.000018759 -0.000221059 19 1 0.000107972 0.000018820 -0.000221021 ------------------------------------------------------------------- Cartesian Forces: Max 0.003218637 RMS 0.000773407 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 = 0.002746233 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 4.39653 # 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 0.729072 -0.744088 -0.729629 2 6 0 0.729019 0.744209 -0.729540 3 6 0 1.867507 1.416149 -0.080169 4 6 0 2.892774 0.728993 0.458869 5 6 0 2.892846 -0.728856 0.458747 6 6 0 1.867639 -1.416023 -0.080391 7 6 0 -0.255528 -1.477663 -1.279288 8 6 0 -0.255602 1.477781 -1.279164 9 1 0 1.845062 2.506244 -0.069543 10 1 0 3.743322 1.229469 0.920120 11 1 0 3.743449 -1.229326 0.919902 12 1 0 1.845299 -2.506122 -0.069942 13 1 0 -1.085790 -1.071531 -1.841308 14 1 0 -1.085811 1.071656 -1.841269 15 16 0 -1.916940 -0.000008 0.533590 16 8 0 -1.430846 -0.000540 1.850608 17 8 0 -3.123990 0.000145 -0.188688 18 1 0 -0.270949 2.558697 -1.249065 19 1 0 -0.270798 -2.558583 -1.249311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488297 0.000000 3 C 2.526748 1.472868 0.000000 4 C 2.874735 2.468681 1.346818 0.000000 5 C 2.468682 2.874733 2.437785 1.457849 0.000000 6 C 1.472869 2.526747 2.832171 2.437785 1.346818 7 C 1.345249 2.491640 3.784087 4.219280 3.673382 8 C 2.491640 1.345249 2.439053 3.673379 4.219278 9 H 3.499401 2.187674 1.090378 2.129681 3.441339 10 H 3.962613 3.470285 2.134035 1.089339 2.184310 11 H 3.470285 3.962611 3.393794 2.184310 1.089339 12 H 2.187674 3.499401 3.922347 3.441339 2.129681 13 H 2.153317 2.797584 4.244070 4.935755 4.608386 14 H 2.797582 2.153316 3.455754 4.608383 4.935750 15 S 3.025021 3.024972 4.087082 4.865221 4.865271 16 O 3.446118 3.446278 4.076032 4.600310 4.600222 17 O 3.961387 3.961292 5.189594 6.095244 6.095321 18 H 3.489733 2.135933 2.691603 4.034105 4.871778 19 H 2.135931 3.489732 4.662374 4.871778 4.034105 6 7 8 9 10 6 C 0.000000 7 C 2.439055 0.000000 8 C 3.784086 2.955444 0.000000 9 H 3.922347 4.663419 2.633194 0.000000 10 H 3.393794 5.306294 4.570547 2.492584 0.000000 11 H 2.134035 4.570550 5.306292 4.305503 2.458796 12 H 1.090379 2.633196 4.663421 5.012367 4.305503 13 H 3.455756 1.081732 2.739382 4.952729 6.020001 14 H 4.244066 2.739383 1.081733 3.713095 5.565132 15 S 4.087188 2.868847 2.868795 4.560453 5.805134 16 O 4.075825 3.655067 3.655422 4.550002 5.399143 17 O 5.189761 3.406083 3.405907 5.566526 7.064040 18 H 4.662376 4.036502 1.081443 2.423123 4.752534 19 H 2.691603 1.081444 4.036503 5.614374 5.930340 11 12 13 14 15 11 H 0.000000 12 H 2.492584 0.000000 13 H 5.565135 3.713095 0.000000 14 H 6.019995 4.952727 2.143187 0.000000 15 S 5.805210 4.560625 2.734797 2.734812 0.000000 16 O 5.399024 4.549680 3.859576 3.859872 1.403860 17 O 7.064155 5.566804 2.834414 2.834314 1.406647 18 H 5.930339 5.614377 3.767396 1.796106 3.526204 19 H 4.752535 2.423124 1.796106 3.767399 3.526305 16 17 18 19 16 O 0.000000 17 O 2.650559 0.000000 18 H 4.183662 3.976234 0.000000 19 H 4.183156 3.976521 5.117280 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7467273 0.6510613 0.6297573 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8201727816 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000328 0.000000 -0.000540 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.854752518444E-02 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.55D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.18D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.86D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 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 0.000612274 -0.000012422 -0.000890022 2 6 0.000612434 0.000012811 -0.000890121 3 6 0.000263880 0.000000373 -0.000266784 4 6 -0.000141438 0.000009404 0.000461916 5 6 -0.000141548 -0.000009597 0.000461969 6 6 0.000263616 -0.000000277 -0.000266650 7 6 0.001005875 0.000108987 -0.001668715 8 6 0.001006270 -0.000108358 -0.001668946 9 1 0.000024046 -0.000000244 -0.000029686 10 1 -0.000043368 -0.000002236 0.000084562 11 1 -0.000043383 0.000002201 0.000084568 12 1 0.000024008 0.000000253 -0.000029669 13 1 0.000085375 0.000031022 -0.000125853 14 1 0.000085401 -0.000030962 -0.000125870 15 16 -0.001832028 0.000000505 0.002883914 16 8 -0.001535670 -0.000000516 0.001644194 17 8 -0.000434842 -0.000000999 0.000724179 18 1 0.000094577 -0.000015948 -0.000191510 19 1 0.000094519 0.000016003 -0.000191477 ------------------------------------------------------------------- Cartesian Forces: Max 0.002883914 RMS 0.000704752 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 = 0.002712566 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 4.64080 # 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 0.734096 -0.744110 -0.736955 2 6 0 0.734045 0.744235 -0.736867 3 6 0 1.869650 1.416229 -0.082464 4 6 0 2.891625 0.729022 0.462700 5 6 0 2.891696 -0.728886 0.462578 6 6 0 1.869779 -1.416102 -0.082685 7 6 0 -0.247491 -1.476829 -1.292713 8 6 0 -0.247561 1.476953 -1.292591 9 1 0 1.847483 2.506325 -0.072643 10 1 0 3.739596 1.229431 0.928731 11 1 0 3.739722 -1.229291 0.928514 12 1 0 1.847716 -2.506202 -0.073040 13 1 0 -1.077748 -1.068349 -1.852953 14 1 0 -1.077766 1.068479 -1.852916 15 16 0 -1.922332 -0.000006 0.542245 16 8 0 -1.440458 -0.000543 1.860683 17 8 0 -3.126651 0.000139 -0.184197 18 1 0 -0.262110 2.557885 -1.267000 19 1 0 -0.261965 -2.557766 -1.267243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488344 0.000000 3 C 2.526837 1.472894 0.000000 4 C 2.874756 2.468672 1.346808 0.000000 5 C 2.468673 2.874754 2.437862 1.457908 0.000000 6 C 1.472895 2.526836 2.832331 2.437862 1.346808 7 C 1.345086 2.491085 3.783751 4.219159 3.673548 8 C 2.491085 1.345086 2.439401 3.673546 4.219156 9 H 3.499467 2.187670 1.090365 2.129702 3.441429 10 H 3.962626 3.470298 2.134036 1.089334 2.184317 11 H 3.470299 3.962624 3.393821 2.184317 1.089334 12 H 2.187670 3.499467 3.922504 3.441429 2.129702 13 H 2.152524 2.795300 4.242041 4.934441 4.607972 14 H 2.795298 2.152524 3.455820 4.607968 4.934436 15 S 3.040831 3.040783 4.095743 4.869496 4.869546 16 O 3.468328 3.468490 4.091440 4.610159 4.610069 17 O 3.970493 3.970403 5.194101 6.096670 6.096744 18 H 3.489491 2.136047 2.692751 4.035177 4.872453 19 H 2.136045 3.489490 4.662630 4.872454 4.035177 6 7 8 9 10 6 C 0.000000 7 C 2.439403 0.000000 8 C 3.783751 2.953782 0.000000 9 H 3.922504 4.662940 2.633836 0.000000 10 H 3.393821 5.306178 4.570882 2.492649 0.000000 11 H 2.134036 4.570885 5.306175 4.305544 2.458722 12 H 1.090366 2.633838 4.662941 5.012527 4.305544 13 H 3.455821 1.081690 2.735284 4.950230 6.018668 14 H 4.242038 2.735284 1.081691 3.714008 5.565110 15 S 4.095848 2.890186 2.890136 4.568511 5.806748 16 O 4.091229 3.680557 3.680915 4.564285 5.405029 17 O 5.194262 3.420498 3.420333 5.570945 7.063648 18 H 4.662632 4.034823 1.081333 2.424775 4.753912 19 H 2.692751 1.081333 4.034824 5.614433 5.931075 11 12 13 14 15 11 H 0.000000 12 H 2.492649 0.000000 13 H 5.565113 3.714008 0.000000 14 H 6.018662 4.950227 2.136828 0.000000 15 S 5.806824 4.568683 2.755295 2.755312 0.000000 16 O 5.404908 4.563957 3.881090 3.881388 1.403738 17 O 7.063760 5.571215 2.850336 2.850246 1.406450 18 H 5.931075 5.614436 3.762736 1.796363 3.545774 19 H 4.753913 2.424775 1.796363 3.762738 3.545871 16 17 18 19 16 O 0.000000 17 O 2.650430 0.000000 18 H 4.209093 3.990003 0.000000 19 H 4.208581 3.990275 5.115651 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7347951 0.6480074 0.6285651 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5110655831 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000321 0.000000 -0.000525 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.885963371491E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.52D-05 Max=9.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.79D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 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 0.000581389 -0.000010102 -0.000846455 2 6 0.000581540 0.000010465 -0.000846551 3 6 0.000257124 -0.000002501 -0.000271475 4 6 -0.000147480 0.000010288 0.000436078 5 6 -0.000147587 -0.000010468 0.000436139 6 6 0.000256868 0.000002594 -0.000271335 7 6 0.000912144 0.000094436 -0.001499502 8 6 0.000912509 -0.000093860 -0.001499714 9 1 0.000024535 -0.000000515 -0.000031689 10 1 -0.000043556 -0.000002318 0.000079760 11 1 -0.000043571 0.000002285 0.000079767 12 1 0.000024498 0.000000524 -0.000031669 13 1 0.000078758 0.000025912 -0.000116954 14 1 0.000078783 -0.000025856 -0.000116971 15 16 -0.001593653 0.000000632 0.002599429 16 8 -0.001499976 -0.000000562 0.001538036 17 8 -0.000399957 -0.000001006 0.000696685 18 1 0.000083842 -0.000013201 -0.000166805 19 1 0.000083789 0.000013251 -0.000166776 ------------------------------------------------------------------- Cartesian Forces: Max 0.002599429 RMS 0.000644567 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 = 0.002803853 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 4.88508 # 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 0.739256 -0.744126 -0.744513 2 6 0 0.739207 0.744254 -0.744426 3 6 0 1.871887 1.416302 -0.084984 4 6 0 2.890357 0.729047 0.466621 5 6 0 2.890426 -0.728913 0.466500 6 6 0 1.872014 -1.416175 -0.085203 7 6 0 -0.239539 -1.476059 -1.305859 8 6 0 -0.239606 1.476188 -1.305739 9 1 0 1.850122 2.506404 -0.076168 10 1 0 3.735632 1.229396 0.937578 11 1 0 3.735756 -1.229260 0.937361 12 1 0 1.850351 -2.506280 -0.076564 13 1 0 -1.069646 -1.065466 -1.864700 14 1 0 -1.069662 1.065602 -1.864665 15 16 0 -1.927464 -0.000003 0.550749 16 8 0 -1.450617 -0.000547 1.870945 17 8 0 -3.129297 0.000132 -0.179535 18 1 0 -0.253528 2.557113 -1.284049 19 1 0 -0.253388 -2.556988 -1.284289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488381 0.000000 3 C 2.526912 1.472914 0.000000 4 C 2.874773 2.468666 1.346800 0.000000 5 C 2.468667 2.874771 2.437931 1.457960 0.000000 6 C 1.472915 2.526911 2.832477 2.437931 1.346800 7 C 1.344944 2.490571 3.783439 4.219055 3.673713 8 C 2.490571 1.344944 2.439719 3.673710 4.219052 9 H 3.499522 2.187664 1.090354 2.129720 3.441511 10 H 3.962637 3.470312 2.134037 1.089330 2.184322 11 H 3.470313 3.962635 3.393847 2.184322 1.089330 12 H 2.187664 3.499522 3.922650 3.441511 2.129720 13 H 2.151792 2.793215 4.240187 4.933251 4.607596 14 H 2.793213 2.151791 3.455859 4.607593 4.933246 15 S 3.056602 3.056555 4.104284 4.873396 4.873446 16 O 3.491286 3.491450 4.107573 4.620442 4.620351 17 O 3.979802 3.979716 5.198684 6.097956 6.098027 18 H 3.489255 2.136159 2.693807 4.036172 4.873073 19 H 2.136157 3.489254 4.662849 4.873073 4.036173 6 7 8 9 10 6 C 0.000000 7 C 2.439721 0.000000 8 C 3.783438 2.952247 0.000000 9 H 3.922650 4.662492 2.634417 0.000000 10 H 3.393847 5.306080 4.571203 2.492705 0.000000 11 H 2.134037 4.571205 5.306077 4.305583 2.458656 12 H 1.090355 2.634418 4.662493 5.012684 4.305583 13 H 3.455860 1.081652 2.731558 4.947944 6.017463 14 H 4.240183 2.731558 1.081653 3.714804 5.565092 15 S 4.104389 2.911156 2.911109 4.576599 5.807902 16 O 4.107359 3.706202 3.706564 4.579404 5.411203 17 O 5.198839 3.434887 3.434733 5.575545 7.063022 18 H 4.662850 4.033255 1.081232 2.426292 4.755193 19 H 2.693807 1.081232 4.033256 5.614468 5.931752 11 12 13 14 15 11 H 0.000000 12 H 2.492705 0.000000 13 H 5.565094 3.714804 0.000000 14 H 6.017457 4.947941 2.131068 0.000000 15 S 5.807978 4.576771 2.775870 2.775890 0.000000 16 O 5.411080 4.579070 3.903106 3.903407 1.403674 17 O 7.063131 5.575805 2.866608 2.866529 1.406313 18 H 5.931752 5.614470 3.758494 1.796606 3.564742 19 H 4.755194 2.426292 1.796606 3.758496 3.564837 16 17 18 19 16 O 0.000000 17 O 2.649988 0.000000 18 H 4.234222 4.003517 0.000000 19 H 4.233704 4.003772 5.114101 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7229743 0.6449681 0.6273625 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2022803022 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000316 0.000000 -0.000513 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.914658477240E-02 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=9.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.10D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.71D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.42D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=3.97D-08 Max=3.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=8.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000548785 -0.000008375 -0.000799106 2 6 0.000548928 0.000008714 -0.000799199 3 6 0.000248151 -0.000005128 -0.000269246 4 6 -0.000149122 0.000011015 0.000406401 5 6 -0.000149229 -0.000011181 0.000406472 6 6 0.000247901 0.000005218 -0.000269101 7 6 0.000831528 0.000079457 -0.001352573 8 6 0.000831873 -0.000078923 -0.001352775 9 1 0.000024482 -0.000000804 -0.000032367 10 1 -0.000043020 -0.000002372 0.000074327 11 1 -0.000043036 0.000002342 0.000074336 12 1 0.000024445 0.000000813 -0.000032347 13 1 0.000072846 0.000021330 -0.000108750 14 1 0.000072868 -0.000021278 -0.000108766 15 16 -0.001400499 0.000000739 0.002359318 16 8 -0.001452598 -0.000000604 0.001436745 17 8 -0.000364570 -0.000001008 0.000659098 18 1 0.000075159 -0.000010748 -0.000146249 19 1 0.000075110 0.000010794 -0.000146221 ------------------------------------------------------------------- Cartesian Forces: Max 0.002359318 RMS 0.000591688 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 = 0.002995483 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 5.12937 # 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 0.744518 -0.744139 -0.752238 2 6 0 0.744470 0.744270 -0.752152 3 6 0 1.874197 1.416367 -0.087677 4 6 0 2.888999 0.729069 0.470576 5 6 0 2.889068 -0.728937 0.470455 6 6 0 1.874322 -1.416238 -0.087896 7 6 0 -0.231648 -1.475367 -1.318756 8 6 0 -0.231712 1.475501 -1.318638 9 1 0 1.852934 2.506478 -0.080016 10 1 0 3.731488 1.229366 0.946546 11 1 0 3.731610 -1.229233 0.946331 12 1 0 1.853159 -2.506353 -0.080409 13 1 0 -1.061482 -1.062882 -1.876544 14 1 0 -1.061494 1.063024 -1.876510 15 16 0 -1.932393 0.000000 0.559143 16 8 0 -1.461248 -0.000552 1.881365 17 8 0 -3.131899 0.000124 -0.174784 18 1 0 -0.245129 2.556402 -1.300332 19 1 0 -0.244994 -2.556271 -1.300569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488408 0.000000 3 C 2.526975 1.472931 0.000000 4 C 2.874789 2.468663 1.346792 0.000000 5 C 2.468664 2.874788 2.437992 1.458006 0.000000 6 C 1.472931 2.526974 2.832606 2.437992 1.346792 7 C 1.344818 2.490107 3.783155 4.218967 3.673867 8 C 2.490107 1.344818 2.440002 3.673865 4.218964 9 H 3.499568 2.187656 1.090345 2.129733 3.441583 10 H 3.962648 3.470327 2.134038 1.089327 2.184327 11 H 3.470328 3.962646 3.393871 2.184327 1.089327 12 H 2.187656 3.499568 3.922783 3.441584 2.129734 13 H 2.151114 2.791328 4.238505 4.932175 4.607251 14 H 2.791326 2.151114 3.455873 4.607248 4.932170 15 S 3.072347 3.072300 4.112737 4.877008 4.877058 16 O 3.514852 3.515019 4.124315 4.631125 4.631032 17 O 3.989234 3.989153 5.203300 6.099103 6.099172 18 H 3.489036 2.136265 2.694764 4.037080 4.873635 19 H 2.136264 3.489035 4.663039 4.873635 4.037081 6 7 8 9 10 6 C 0.000000 7 C 2.440004 0.000000 8 C 3.783154 2.950867 0.000000 9 H 3.922782 4.662086 2.634928 0.000000 10 H 3.393871 5.305998 4.571498 2.492751 0.000000 11 H 2.134038 4.571500 5.305995 4.305618 2.458599 12 H 1.090345 2.634930 4.662087 5.012830 4.305618 13 H 3.455874 1.081617 2.728216 4.945873 6.016377 14 H 4.238502 2.728216 1.081618 3.715487 5.565069 15 S 4.112842 2.931850 2.931806 4.584720 5.808698 16 O 4.124097 3.731993 3.732360 4.595216 5.417664 17 O 5.203449 3.449232 3.449090 5.580265 7.062188 18 H 4.663040 4.031833 1.081139 2.427660 4.756361 19 H 2.694763 1.081140 4.031834 5.614488 5.932367 11 12 13 14 15 11 H 0.000000 12 H 2.492751 0.000000 13 H 5.565072 3.715486 0.000000 14 H 6.016371 4.945870 2.125906 0.000000 15 S 5.808775 4.584892 2.796565 2.796586 0.000000 16 O 5.417538 4.594876 3.925587 3.925891 1.403655 17 O 7.062293 5.580514 2.883157 2.883089 1.406223 18 H 5.932367 5.614491 3.754685 1.796833 3.583253 19 H 4.756361 2.427659 1.796833 3.754687 3.583345 16 17 18 19 16 O 0.000000 17 O 2.649306 0.000000 18 H 4.259126 4.016821 0.000000 19 H 4.258600 4.017059 5.112672 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7112702 0.6419432 0.6261469 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8940095662 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000314 0.000000 -0.000503 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.941101672004E-02 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.44D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.64D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.40D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=3.94D-08 Max=3.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.74D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000515703 -0.000007123 -0.000749836 2 6 0.000515843 0.000007442 -0.000749929 3 6 0.000237331 -0.000007318 -0.000261519 4 6 -0.000146880 0.000011515 0.000374247 5 6 -0.000146986 -0.000011668 0.000374322 6 6 0.000237087 0.000007405 -0.000261370 7 6 0.000762053 0.000065767 -0.001225355 8 6 0.000762383 -0.000065271 -0.001225554 9 1 0.000023946 -0.000001069 -0.000031957 10 1 -0.000041845 -0.000002394 0.000068518 11 1 -0.000041861 0.000002366 0.000068528 12 1 0.000023910 0.000001077 -0.000031936 13 1 0.000067652 0.000017413 -0.000101332 14 1 0.000067675 -0.000017363 -0.000101349 15 16 -0.001245829 0.000000832 0.002157294 16 8 -0.001397048 -0.000000643 0.001341138 17 8 -0.000329159 -0.000001009 0.000614413 18 1 0.000068035 -0.000008680 -0.000129175 19 1 0.000067988 0.000008722 -0.000129148 ------------------------------------------------------------------- Cartesian Forces: Max 0.002157294 RMS 0.000545077 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 = 0.003246560 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 5.37367 # 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 0.749853 -0.744148 -0.760073 2 6 0 0.749807 0.744282 -0.759988 3 6 0 1.876561 1.416423 -0.090497 4 6 0 2.887583 0.729088 0.474511 5 6 0 2.887650 -0.728957 0.474391 6 6 0 1.876683 -1.416293 -0.090714 7 6 0 -0.223795 -1.474753 -1.331439 8 6 0 -0.223856 1.474892 -1.331323 9 1 0 1.855871 2.506545 -0.084081 10 1 0 3.727223 1.229339 0.955527 11 1 0 3.727344 -1.229209 0.955313 12 1 0 1.856092 -2.506418 -0.084471 13 1 0 -1.053240 -1.060579 -1.888489 14 1 0 -1.053250 1.060727 -1.888458 15 16 0 -1.937177 0.000003 0.567474 16 8 0 -1.472279 -0.000557 1.891919 17 8 0 -3.134430 0.000116 -0.170020 18 1 0 -0.236853 2.555759 -1.315966 19 1 0 -0.236725 -2.555623 -1.316199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488430 0.000000 3 C 2.527028 1.472945 0.000000 4 C 2.874806 2.468664 1.346785 0.000000 5 C 2.468665 2.874804 2.438044 1.458045 0.000000 6 C 1.472945 2.527027 2.832717 2.438044 1.346785 7 C 1.344706 2.489694 3.782900 4.218891 3.674007 8 C 2.489694 1.344706 2.440250 3.674005 4.218889 9 H 3.499606 2.187647 1.090337 2.129743 3.441647 10 H 3.962659 3.470343 2.134038 1.089323 2.184330 11 H 3.470344 3.962657 3.393890 2.184330 1.089323 12 H 2.187647 3.499606 3.922899 3.441647 2.129743 13 H 2.150488 2.789627 4.236986 4.931203 4.606929 14 H 2.789625 2.150487 3.455861 4.606926 4.931198 15 S 3.088085 3.088039 4.121136 4.880421 4.880471 16 O 3.538907 3.539076 4.141562 4.642178 4.642083 17 O 3.998718 3.998643 5.207906 6.100119 6.100186 18 H 3.488838 2.136366 2.695623 4.037900 4.874142 19 H 2.136365 3.488838 4.663204 4.874142 4.037900 6 7 8 9 10 6 C 0.000000 7 C 2.440251 0.000000 8 C 3.782900 2.949646 0.000000 9 H 3.922899 4.661722 2.635372 0.000000 10 H 3.393890 5.305929 4.571762 2.492789 0.000000 11 H 2.134038 4.571764 5.305926 4.305648 2.458548 12 H 1.090337 2.635373 4.661723 5.012963 4.305648 13 H 3.455862 1.081584 2.725239 4.944006 6.015396 14 H 4.236983 2.725239 1.081585 3.716067 5.565034 15 S 4.121242 2.952364 2.952320 4.592874 5.809241 16 O 4.141339 3.757925 3.758298 4.611585 5.424417 17 O 5.208048 3.463514 3.463385 5.585041 7.061171 18 H 4.663205 4.030564 1.081054 2.428881 4.757413 19 H 2.695622 1.081054 4.030564 5.614501 5.932922 11 12 13 14 15 11 H 0.000000 12 H 2.492789 0.000000 13 H 5.565037 3.716066 0.000000 14 H 6.015390 4.944003 2.121306 0.000000 15 S 5.809318 4.593045 2.817433 2.817456 0.000000 16 O 5.424287 4.611237 3.948509 3.948817 1.403669 17 O 7.061272 5.585279 2.899925 2.899868 1.406169 18 H 5.932922 5.614503 3.751289 1.797045 3.601435 19 H 4.757413 2.428880 1.797045 3.751291 3.601525 16 17 18 19 16 O 0.000000 17 O 2.648460 0.000000 18 H 4.283872 4.029945 0.000000 19 H 4.283337 4.030165 5.111382 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6996875 0.6389310 0.6249156 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5863869787 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000313 0.000000 -0.000495 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.965523716951E-02 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=9.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.56D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.39D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=3.90D-08 Max=3.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.67D-09 Max=7.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000483067 -0.000006248 -0.000700261 2 6 0.000483204 0.000006549 -0.000700360 3 6 0.000225171 -0.000008998 -0.000249874 4 6 -0.000141452 0.000011756 0.000340963 5 6 -0.000141558 -0.000011897 0.000341050 6 6 0.000224933 0.000009083 -0.000249726 7 6 0.000702022 0.000054045 -0.001115231 8 6 0.000702338 -0.000053585 -0.001115423 9 1 0.000023023 -0.000001280 -0.000030730 10 1 -0.000040144 -0.000002383 0.000062570 11 1 -0.000040159 0.000002362 0.000062582 12 1 0.000022989 0.000001287 -0.000030709 13 1 0.000063137 0.000014160 -0.000094696 14 1 0.000063160 -0.000014116 -0.000094714 15 16 -0.001122974 0.000000913 0.001987162 16 8 -0.001336619 -0.000000681 0.001251825 17 8 -0.000294319 -0.000001007 0.000565491 18 1 0.000062110 -0.000006997 -0.000114971 19 1 0.000062072 0.000007036 -0.000114949 ------------------------------------------------------------------- Cartesian Forces: Max 0.001987162 RMS 0.000503866 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 = 0.003515296 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.61797 # 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 0.755240 -0.744154 -0.767969 2 6 0 0.755195 0.744292 -0.767884 3 6 0 1.878960 1.416471 -0.093398 4 6 0 2.886138 0.729105 0.478379 5 6 0 2.886204 -0.728976 0.478260 6 6 0 1.879079 -1.416340 -0.093613 7 6 0 -0.215960 -1.474216 -1.343942 8 6 0 -0.216017 1.474360 -1.343829 9 1 0 1.858888 2.506604 -0.088266 10 1 0 3.722896 1.229314 0.964426 11 1 0 3.723015 -1.229189 0.964213 12 1 0 1.859104 -2.506476 -0.088653 13 1 0 -1.044905 -1.058530 -1.900553 14 1 0 -1.044912 1.058684 -1.900523 15 16 0 -1.941870 0.000007 0.575781 16 8 0 -1.483650 -0.000563 1.902589 17 8 0 -3.136866 0.000107 -0.165311 18 1 0 -0.228656 2.555186 -1.331059 19 1 0 -0.228532 -2.555044 -1.331289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488446 0.000000 3 C 2.527072 1.472958 0.000000 4 C 2.874822 2.468668 1.346777 0.000000 5 C 2.468669 2.874820 2.438088 1.458080 0.000000 6 C 1.472958 2.527071 2.832811 2.438088 1.346777 7 C 1.344606 2.489329 3.782674 4.218826 3.674130 8 C 2.489329 1.344606 2.440463 3.674128 4.218824 9 H 3.499637 2.187639 1.090329 2.129749 3.441700 10 H 3.962670 3.470360 2.134039 1.089319 2.184333 11 H 3.470361 3.962669 3.393906 2.184333 1.089319 12 H 2.187639 3.499637 3.923000 3.441701 2.129749 13 H 2.149907 2.788093 4.235614 4.930320 4.606623 14 H 2.788091 2.149906 3.455827 4.606620 4.930315 15 S 3.103843 3.103797 4.129517 4.883721 4.883772 16 O 3.563346 3.563519 4.159218 4.653584 4.653485 17 O 4.008192 4.008122 5.212462 6.101012 6.101075 18 H 3.488663 2.136461 2.696390 4.038635 4.874598 19 H 2.136460 3.488662 4.663350 4.874598 4.038635 6 7 8 9 10 6 C 0.000000 7 C 2.440464 0.000000 8 C 3.782673 2.948576 0.000000 9 H 3.922999 4.661399 2.635753 0.000000 10 H 3.393906 5.305868 4.571994 2.492821 0.000000 11 H 2.134038 4.571996 5.305866 4.305674 2.458503 12 H 1.090330 2.635755 4.661400 5.013079 4.305674 13 H 3.455828 1.081554 2.722596 4.942325 6.014505 14 H 4.235611 2.722596 1.081555 3.716557 5.564984 15 S 4.129623 2.972782 2.972740 4.601059 5.809632 16 O 4.158990 3.784000 3.784379 4.628386 5.431471 17 O 5.212597 3.477713 3.477597 5.589813 7.059999 18 H 4.663351 4.029443 1.080976 2.429965 4.758356 19 H 2.696390 1.080976 4.029444 5.614509 5.933419 11 12 13 14 15 11 H 0.000000 12 H 2.492821 0.000000 13 H 5.564986 3.716557 0.000000 14 H 6.014499 4.942322 2.117215 0.000000 15 S 5.809710 4.601232 2.838534 2.838559 0.000000 16 O 5.431338 4.628029 3.971861 3.972174 1.403704 17 O 7.060096 5.590040 2.916861 2.916817 1.406140 18 H 5.933420 5.614511 3.748271 1.797243 3.619404 19 H 4.758356 2.429964 1.797243 3.748272 3.619493 16 17 18 19 16 O 0.000000 17 O 2.647514 0.000000 18 H 4.308520 4.042905 0.000000 19 H 4.307976 4.043106 5.110231 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882302 0.6359284 0.6236656 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2794920377 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000314 0.000000 -0.000490 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.988129799038E-02 A.U. after 11 cycles NFock= 10 Conv=0.87D-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 0.000451592 -0.000005648 -0.000651760 2 6 0.000451719 0.000005926 -0.000651854 3 6 0.000212172 -0.000010179 -0.000235767 4 6 -0.000133581 0.000011726 0.000307748 5 6 -0.000133682 -0.000011846 0.000307828 6 6 0.000211944 0.000010261 -0.000235619 7 6 0.000649963 0.000044376 -0.001019713 8 6 0.000650269 -0.000043945 -0.001019909 9 1 0.000021832 -0.000001422 -0.000028960 10 1 -0.000038054 -0.000002347 0.000056702 11 1 -0.000038070 0.000002324 0.000056713 12 1 0.000021792 0.000001430 -0.000028939 13 1 0.000059236 0.000011505 -0.000088789 14 1 0.000059257 -0.000011461 -0.000088806 15 16 -0.001025647 0.000000994 0.001843166 16 8 -0.001274255 -0.000000720 0.001169245 17 8 -0.000260719 -0.000001009 0.000514917 18 1 0.000057139 -0.000005654 -0.000103114 19 1 0.000057095 0.000005691 -0.000103088 ------------------------------------------------------------------- Cartesian Forces: Max 0.001843166 RMS 0.000467351 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 = 0.003769405 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.86227 # 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 0.760658 -0.744158 -0.775883 2 6 0 0.760615 0.744300 -0.775800 3 6 0 1.881378 1.416511 -0.096341 4 6 0 2.884693 0.729119 0.482139 5 6 0 2.884758 -0.728992 0.482021 6 6 0 1.881495 -1.416379 -0.096554 7 6 0 -0.208125 -1.473747 -1.356296 8 6 0 -0.208179 1.473897 -1.356185 9 1 0 1.861943 2.506654 -0.092490 10 1 0 3.718560 1.229293 0.973160 11 1 0 3.718676 -1.229170 0.972949 12 1 0 1.862154 -2.506525 -0.092873 13 1 0 -1.036458 -1.056708 -1.912750 14 1 0 -1.036461 1.056869 -1.912723 15 16 0 -1.946522 0.000012 0.584101 16 8 0 -1.495313 -0.000570 1.913361 17 8 0 -3.139185 0.000098 -0.160714 18 1 0 -0.220498 2.554679 -1.345703 19 1 0 -0.220382 -2.554531 -1.345929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488458 0.000000 3 C 2.527109 1.472970 0.000000 4 C 2.874838 2.468673 1.346769 0.000000 5 C 2.468674 2.874836 2.438126 1.458111 0.000000 6 C 1.472971 2.527109 2.832890 2.438126 1.346770 7 C 1.344515 2.489009 3.782473 4.218767 3.674235 8 C 2.489009 1.344515 2.440645 3.674233 4.218765 9 H 3.499662 2.187631 1.090323 2.129752 3.441746 10 H 3.962681 3.470377 2.134038 1.089315 2.184335 11 H 3.470377 3.962680 3.393917 2.184335 1.089315 12 H 2.187631 3.499662 3.923084 3.441746 2.129753 13 H 2.149368 2.786711 4.234373 4.929513 4.606328 14 H 2.786708 2.149367 3.455774 4.606326 4.929509 15 S 3.119643 3.119597 4.137909 4.886986 4.887038 16 O 3.588086 3.588263 4.177207 4.665329 4.665228 17 O 4.017602 4.017537 5.216936 6.101790 6.101850 18 H 3.488508 2.136550 2.697075 4.039293 4.875006 19 H 2.136549 3.488508 4.663479 4.875006 4.039293 6 7 8 9 10 6 C 0.000000 7 C 2.440646 0.000000 8 C 3.782473 2.947644 0.000000 9 H 3.923084 4.661114 2.636080 0.000000 10 H 3.393917 5.305813 4.572194 2.492847 0.000000 11 H 2.134038 4.572195 5.305811 4.305694 2.458463 12 H 1.090323 2.636081 4.661115 5.013179 4.305694 13 H 3.455775 1.081525 2.720252 4.940812 6.013690 14 H 4.234370 2.720251 1.081526 3.716971 5.564915 15 S 4.138015 2.993181 2.993140 4.609277 5.809961 16 O 4.176973 3.810218 3.810604 4.645512 5.438842 17 O 5.217063 3.491811 3.491709 5.594530 7.058700 18 H 4.663480 4.028459 1.080903 2.430929 4.759197 19 H 2.697075 1.080903 4.028459 5.614515 5.933865 11 12 13 14 15 11 H 0.000000 12 H 2.492847 0.000000 13 H 5.564917 3.716971 0.000000 14 H 6.013685 4.940809 2.113577 0.000000 15 S 5.810040 4.609451 2.859920 2.859946 0.000000 16 O 5.438705 4.645144 3.995636 3.995954 1.403753 17 O 7.058792 5.594743 2.933928 2.933897 1.406127 18 H 5.933865 5.614517 3.745590 1.797426 3.637255 19 H 4.759196 2.430927 1.797426 3.745591 3.637343 16 17 18 19 16 O 0.000000 17 O 2.646526 0.000000 18 H 4.333122 4.055713 0.000000 19 H 4.332567 4.055894 5.109210 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6769023 0.6329325 0.6223943 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9733685886 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000316 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000085 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100910551129E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.32D-05 Max=9.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.07D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.41D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.36D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.84D-08 Max=3.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.51D-09 Max=7.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000421755 -0.000005275 -0.000605403 2 6 0.000421881 0.000005542 -0.000605491 3 6 0.000198923 -0.000010916 -0.000220505 4 6 -0.000124053 0.000011457 0.000275613 5 6 -0.000124150 -0.000011568 0.000275687 6 6 0.000198688 0.000010993 -0.000220347 7 6 0.000604654 0.000036572 -0.000936596 8 6 0.000604965 -0.000036164 -0.000936810 9 1 0.000020467 -0.000001498 -0.000026888 10 1 -0.000035710 -0.000002283 0.000051074 11 1 -0.000035728 0.000002259 0.000051084 12 1 0.000020430 0.000001505 -0.000026863 13 1 0.000055866 0.000009351 -0.000083518 14 1 0.000055888 -0.000009307 -0.000083536 15 16 -0.000948327 0.000001067 0.001720308 16 8 -0.001212469 -0.000000757 0.001093500 17 8 -0.000228864 -0.000001011 0.000464963 18 1 0.000052917 -0.000004594 -0.000093154 19 1 0.000052868 0.000004628 -0.000093121 ------------------------------------------------------------------- Cartesian Forces: Max 0.001720308 RMS 0.000434967 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 = 0.003990682 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.10657 # 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 0.766095 -0.744161 -0.783782 2 6 0 0.766054 0.744306 -0.783700 3 6 0 1.883803 1.416544 -0.099297 4 6 0 2.883275 0.729132 0.485759 5 6 0 2.883338 -0.729006 0.485642 6 6 0 1.883917 -1.416411 -0.099507 7 6 0 -0.200276 -1.473340 -1.368525 8 6 0 -0.200325 1.473495 -1.368417 9 1 0 1.865003 2.506696 -0.096685 10 1 0 3.714259 1.229273 0.981665 11 1 0 3.714373 -1.229154 0.981456 12 1 0 1.865209 -2.506565 -0.097064 13 1 0 -1.027883 -1.055086 -1.925095 14 1 0 -1.027883 1.055253 -1.925071 15 16 0 -1.951172 0.000018 0.592462 16 8 0 -1.507228 -0.000578 1.924223 17 8 0 -3.141372 0.000088 -0.156272 18 1 0 -0.212355 2.554230 -1.359973 19 1 0 -0.212245 -2.554077 -1.360194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488467 0.000000 3 C 2.527140 1.472982 0.000000 4 C 2.874853 2.468680 1.346762 0.000000 5 C 2.468681 2.874851 2.438157 1.458138 0.000000 6 C 1.472983 2.527140 2.832955 2.438157 1.346762 7 C 1.344433 2.488728 3.782295 4.218713 3.674323 8 C 2.488728 1.344433 2.440799 3.674321 4.218712 9 H 3.499682 2.187624 1.090317 2.129753 3.441784 10 H 3.962691 3.470393 2.134038 1.089311 2.184336 11 H 3.470393 3.962690 3.393926 2.184337 1.089311 12 H 2.187624 3.499682 3.923154 3.441784 2.129754 13 H 2.148866 2.785462 4.233250 4.928773 4.606043 14 H 2.785460 2.148865 3.455705 4.606040 4.928769 15 S 3.135505 3.135459 4.146337 4.890283 4.890334 16 O 3.613061 3.613241 4.195469 4.677411 4.677306 17 O 4.026906 4.026848 5.221301 6.102465 6.102521 18 H 3.488373 2.136633 2.697687 4.039880 4.875372 19 H 2.136632 3.488372 4.663594 4.875372 4.039880 6 7 8 9 10 6 C 0.000000 7 C 2.440801 0.000000 8 C 3.782295 2.946836 0.000000 9 H 3.923153 4.660863 2.636359 0.000000 10 H 3.393925 5.305761 4.572363 2.492869 0.000000 11 H 2.134038 4.572365 5.305759 4.305709 2.458427 12 H 1.090317 2.636360 4.660864 5.013261 4.305709 13 H 3.455706 1.081499 2.718173 4.939450 6.012941 14 H 4.233247 2.718172 1.081499 3.717320 5.564828 15 S 4.146444 3.013618 3.013577 4.617526 5.810306 16 O 4.195227 3.836580 3.836974 4.662879 5.446547 17 O 5.221419 3.505794 3.505707 5.599146 7.057300 18 H 4.663595 4.027598 1.080835 2.431784 4.759945 19 H 2.697686 1.080835 4.027599 5.614520 5.934263 11 12 13 14 15 11 H 0.000000 12 H 2.492869 0.000000 13 H 5.564830 3.717320 0.000000 14 H 6.012936 4.939447 2.110339 0.000000 15 S 5.810385 4.617701 2.881631 2.881658 0.000000 16 O 5.446405 4.662500 4.019827 4.020151 1.403807 17 O 7.057387 5.599345 2.951095 2.951078 1.406123 18 H 5.934263 5.614522 3.743209 1.797597 3.655063 19 H 4.759945 2.431783 1.797596 3.743209 3.655151 16 17 18 19 16 O 0.000000 17 O 2.645542 0.000000 18 H 4.357716 4.068376 0.000000 19 H 4.357147 4.068534 5.108307 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6657086 0.6299404 0.6210991 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6680504553 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000319 0.000000 -0.000487 Rot= 1.000000 0.000000 0.000084 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102862083781E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.27D-05 Max=9.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.34D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.35D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.81D-08 Max=3.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.44D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000393914 -0.000005060 -0.000561925 2 6 0.000394044 0.000005316 -0.000562029 3 6 0.000185927 -0.000011288 -0.000205163 4 6 -0.000113600 0.000011012 0.000245348 5 6 -0.000113699 -0.000011115 0.000245432 6 6 0.000185692 0.000011361 -0.000205007 7 6 0.000565069 0.000030347 -0.000864028 8 6 0.000565386 -0.000029961 -0.000864252 9 1 0.000019034 -0.000001514 -0.000024702 10 1 -0.000033236 -0.000002198 0.000045808 11 1 -0.000033253 0.000002179 0.000045818 12 1 0.000018999 0.000001520 -0.000024679 13 1 0.000052946 0.000007606 -0.000078786 14 1 0.000052969 -0.000007566 -0.000078805 15 16 -0.000886224 0.000001143 0.001614350 16 8 -0.001153214 -0.000000797 0.001024604 17 8 -0.000199284 -0.000001016 0.000417397 18 1 0.000049289 -0.000003757 -0.000084706 19 1 0.000049244 0.000003788 -0.000084676 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614350 RMS 0.000406250 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 = 0.004164876 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.35087 # 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 0.771539 -0.744162 -0.791642 2 6 0 0.771500 0.744310 -0.791561 3 6 0 1.886227 1.416570 -0.102243 4 6 0 2.881902 0.729144 0.489216 5 6 0 2.881964 -0.729019 0.489100 6 6 0 1.886338 -1.416436 -0.102451 7 6 0 -0.192403 -1.472988 -1.380647 8 6 0 -0.192448 1.473148 -1.380542 9 1 0 1.868043 2.506729 -0.100803 10 1 0 3.710033 1.229255 0.989893 11 1 0 3.710144 -1.229140 0.989686 12 1 0 1.868242 -2.506598 -0.101179 13 1 0 -1.019171 -1.053641 -1.937592 14 1 0 -1.019167 1.053815 -1.937571 15 16 0 -1.955849 0.000024 0.600883 16 8 0 -1.519369 -0.000587 1.935166 17 8 0 -3.143417 0.000077 -0.152017 18 1 0 -0.204207 2.553836 -1.373924 19 1 0 -0.204104 -2.553677 -1.374140 --------------------------------------------------------------------- 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 2.874867 2.468688 1.346755 0.000000 5 C 2.468689 2.874866 2.438182 1.458163 0.000000 6 C 1.472995 2.527165 2.833007 2.438182 1.346755 7 C 1.344358 2.488481 3.782138 4.218664 3.674395 8 C 2.488481 1.344358 2.440930 3.674393 4.218662 9 H 3.499696 2.187619 1.090312 2.129752 3.441815 10 H 3.962699 3.470408 2.134037 1.089307 2.184337 11 H 3.470408 3.962698 3.393930 2.184337 1.089307 12 H 2.187619 3.499696 3.923209 3.441815 2.129753 13 H 2.148400 2.784334 4.232232 4.928092 4.605765 14 H 2.784332 2.148399 3.455624 4.605762 4.928088 15 S 3.151441 3.151395 4.154821 4.893661 4.893714 16 O 3.638219 3.638405 4.213959 4.689826 4.689718 17 O 4.036074 4.036022 5.225539 6.103048 6.103100 18 H 3.488255 2.136711 2.698233 4.040404 4.875699 19 H 2.136710 3.488254 4.663697 4.875699 4.040403 6 7 8 9 10 6 C 0.000000 7 C 2.440931 0.000000 8 C 3.782138 2.946136 0.000000 9 H 3.923209 4.660642 2.636597 0.000000 10 H 3.393930 5.305712 4.572505 2.492888 0.000000 11 H 2.134037 4.572507 5.305711 4.305720 2.458394 12 H 1.090312 2.636598 4.660643 5.013327 4.305720 13 H 3.455625 1.081473 2.716329 4.938222 6.012250 14 H 4.232229 2.716327 1.081474 3.717614 5.564724 15 S 4.154929 3.034133 3.034093 4.625806 5.810728 16 O 4.213710 3.863083 3.863487 4.680423 5.454603 17 O 5.225649 3.519650 3.519579 5.603630 7.055822 18 H 4.663698 4.026846 1.080771 2.432545 4.760611 19 H 2.698232 1.080772 4.026847 5.614525 5.934618 11 12 13 14 15 11 H 0.000000 12 H 2.492888 0.000000 13 H 5.564726 3.717614 0.000000 14 H 6.012246 4.938219 2.107456 0.000000 15 S 5.810808 4.625983 2.903692 2.903721 0.000000 16 O 5.454455 4.680031 4.044425 4.044757 1.403861 17 O 7.055903 5.603814 2.968336 2.968334 1.406121 18 H 5.934619 5.614527 3.741093 1.797754 3.672883 19 H 4.760611 2.432543 1.797754 3.741093 3.672970 16 17 18 19 16 O 0.000000 17 O 2.644592 0.000000 18 H 4.382329 4.080895 0.000000 19 H 4.381745 4.081029 5.107512 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6546553 0.6269499 0.6197774 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3635779712 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000323 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000083 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104683228150E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.23D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.28D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.33D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.77D-08 Max=3.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.37D-09 Max=7.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000368323 -0.000004960 -0.000521890 2 6 0.000368452 0.000005204 -0.000521999 3 6 0.000173550 -0.000011376 -0.000190435 4 6 -0.000102818 0.000010437 0.000217451 5 6 -0.000102916 -0.000010530 0.000217535 6 6 0.000173316 0.000011447 -0.000190277 7 6 0.000530336 0.000025413 -0.000800409 8 6 0.000530659 -0.000025047 -0.000800646 9 1 0.000017613 -0.000001485 -0.000022553 10 1 -0.000030748 -0.000002099 0.000040991 11 1 -0.000030765 0.000002082 0.000041001 12 1 0.000017578 0.000001491 -0.000022531 13 1 0.000050409 0.000006192 -0.000074514 14 1 0.000050432 -0.000006154 -0.000074534 15 16 -0.000835548 0.000001222 0.001521979 16 8 -0.001097868 -0.000000840 0.000962298 17 8 -0.000172264 -0.000001025 0.000373495 18 1 0.000046152 -0.000003093 -0.000077497 19 1 0.000046107 0.000003123 -0.000077465 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521979 RMS 0.000380801 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 = 0.004293542 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.59517 # 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 0.776982 -0.744161 -0.799443 2 6 0 0.776945 0.744313 -0.799364 3 6 0 1.888644 1.416591 -0.105164 4 6 0 2.880593 0.729154 0.492493 5 6 0 2.880654 -0.729030 0.492379 6 6 0 1.888751 -1.416456 -0.105370 7 6 0 -0.184501 -1.472683 -1.392671 8 6 0 -0.184541 1.472849 -1.392570 9 1 0 1.871044 2.506756 -0.104814 10 1 0 3.705910 1.229238 0.997813 11 1 0 3.706018 -1.229126 0.997608 12 1 0 1.871237 -2.506623 -0.105185 13 1 0 -1.010318 -1.052354 -1.950240 14 1 0 -1.010309 1.052534 -1.950223 15 16 0 -1.960574 0.000032 0.609373 16 8 0 -1.531717 -0.000597 1.946180 17 8 0 -3.145316 0.000065 -0.147964 18 1 0 -0.196042 2.553489 -1.387599 19 1 0 -0.195948 -2.553324 -1.387808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527186 1.473006 0.000000 4 C 2.874880 2.468696 1.346747 0.000000 5 C 2.468697 2.874879 2.438203 1.458184 0.000000 6 C 1.473006 2.527185 2.833048 2.438203 1.346747 7 C 1.344289 2.488265 3.781999 4.218617 3.674453 8 C 2.488265 1.344289 2.441040 3.674452 4.218616 9 H 3.499706 2.187614 1.090306 2.129750 3.441840 10 H 3.962707 3.470422 2.134037 1.089302 2.184337 11 H 3.470423 3.962706 3.393932 2.184337 1.089302 12 H 2.187615 3.499706 3.923253 3.441840 2.129751 13 H 2.147966 2.783314 4.231309 4.927464 4.605495 14 H 2.783311 2.147965 3.455533 4.605492 4.927460 15 S 3.167459 3.167413 4.163374 4.897160 4.897213 16 O 3.663526 3.663717 4.232648 4.702576 4.702463 17 O 4.045086 4.045041 5.229640 6.103551 6.103599 18 H 3.488151 2.136783 2.698720 4.040870 4.875992 19 H 2.136782 3.488151 4.663789 4.875992 4.040869 6 7 8 9 10 6 C 0.000000 7 C 2.441041 0.000000 8 C 3.781998 2.945533 0.000000 9 H 3.923252 4.660448 2.636799 0.000000 10 H 3.393932 5.305666 4.572623 2.492904 0.000000 11 H 2.134037 4.572624 5.305664 4.305726 2.458364 12 H 1.090307 2.636799 4.660449 5.013378 4.305726 13 H 3.455534 1.081450 2.714692 4.937115 6.011612 14 H 4.231306 2.714691 1.081450 3.717861 5.564608 15 S 4.163484 3.054751 3.054711 4.634115 5.811271 16 O 4.232389 3.889723 3.890139 4.698103 5.463023 17 O 5.229740 3.533370 3.533317 5.607961 7.054287 18 H 4.663790 4.026192 1.080712 2.433221 4.761203 19 H 2.698719 1.080713 4.026193 5.614529 5.934935 11 12 13 14 15 11 H 0.000000 12 H 2.492904 0.000000 13 H 5.564610 3.717860 0.000000 14 H 6.011608 4.937112 2.104888 0.000000 15 S 5.811353 4.634294 2.926110 2.926140 0.000000 16 O 5.462869 4.697697 4.069415 4.069755 1.403913 17 O 7.054362 5.608129 2.985632 2.985647 1.406120 18 H 5.934936 5.614531 3.739213 1.797899 3.690747 19 H 4.761202 2.433219 1.797899 3.739212 3.690835 16 17 18 19 16 O 0.000000 17 O 2.643698 0.000000 18 H 4.406979 4.093273 0.000000 19 H 4.406378 4.093382 5.106813 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6437495 0.6239595 0.6184273 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0600081121 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000328 0.000000 -0.000489 Rot= 1.000000 0.000000 0.000082 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106388365539E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-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 0.000345087 -0.000004931 -0.000485539 2 6 0.000345216 0.000005165 -0.000485649 3 6 0.000162085 -0.000011259 -0.000176818 4 6 -0.000092198 0.000009778 0.000192213 5 6 -0.000092295 -0.000009862 0.000192297 6 6 0.000161854 0.000011327 -0.000176659 7 6 0.000499753 0.000021509 -0.000744452 8 6 0.000500083 -0.000021162 -0.000744706 9 1 0.000016262 -0.000001429 -0.000020536 10 1 -0.000028338 -0.000001993 0.000036663 11 1 -0.000028354 0.000001977 0.000036673 12 1 0.000016227 0.000001434 -0.000020513 13 1 0.000048186 0.000005046 -0.000070625 14 1 0.000048211 -0.000005010 -0.000070648 15 16 -0.000793351 0.000001307 0.001440612 16 8 -0.001047240 -0.000000887 0.000906226 17 8 -0.000147967 -0.000001039 0.000334022 18 1 0.000043412 -0.000002567 -0.000071298 19 1 0.000043367 0.000002595 -0.000071265 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440612 RMS 0.000358268 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 = 0.004380300 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.83947 # 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 0.782420 -0.744159 -0.807174 2 6 0 0.782385 0.744315 -0.807097 3 6 0 1.891052 1.416607 -0.108054 4 6 0 2.879359 0.729162 0.495584 5 6 0 2.879418 -0.729041 0.495471 6 6 0 1.891156 -1.416471 -0.108257 7 6 0 -0.176568 -1.472420 -1.404603 8 6 0 -0.176603 1.472592 -1.404507 9 1 0 1.873997 2.506775 -0.108700 10 1 0 3.701909 1.229222 1.005408 11 1 0 3.702015 -1.229114 1.005205 12 1 0 1.874184 -2.506641 -0.109067 13 1 0 -1.001323 -1.051206 -1.963032 14 1 0 -1.001310 1.051393 -1.963019 15 16 0 -1.965358 0.000040 0.617937 16 8 0 -1.544260 -0.000609 1.957257 17 8 0 -3.147067 0.000052 -0.144118 18 1 0 -0.187855 2.553185 -1.401024 19 1 0 -0.187770 -2.553014 -1.401227 --------------------------------------------------------------------- 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 2.874893 2.468705 1.346740 0.000000 5 C 2.468706 2.874892 2.438219 1.458203 0.000000 6 C 1.473018 2.527201 2.833079 2.438219 1.346740 7 C 1.344227 2.488076 3.781875 4.218575 3.674499 8 C 2.488075 1.344227 2.441131 3.674498 4.218574 9 H 3.499712 2.187611 1.090302 2.129747 3.441860 10 H 3.962714 3.470436 2.134037 1.089297 2.184336 11 H 3.470437 3.962713 3.393932 2.184336 1.089297 12 H 2.187611 3.499712 3.923285 3.441860 2.129747 13 H 2.147563 2.782390 4.230471 4.926885 4.605234 14 H 2.782388 2.147562 3.455436 4.605231 4.926882 15 S 3.183560 3.183513 4.172005 4.900803 4.900858 16 O 3.688954 3.689152 4.251515 4.715662 4.715544 17 O 4.053931 4.053895 5.233601 6.103985 6.104028 18 H 3.488061 2.136850 2.699155 4.041285 4.876255 19 H 2.136849 3.488061 4.663871 4.876254 4.041284 6 7 8 9 10 6 C 0.000000 7 C 2.441132 0.000000 8 C 3.781875 2.945013 0.000000 9 H 3.923284 4.660277 2.636969 0.000000 10 H 3.393932 5.305621 4.572720 2.492918 0.000000 11 H 2.134036 4.572721 5.305620 4.305729 2.458337 12 H 1.090302 2.636970 4.660278 5.013416 4.305730 13 H 3.455437 1.081427 2.713240 4.936116 6.011022 14 H 4.230467 2.713239 1.081428 3.718067 5.564481 15 S 4.172117 3.075479 3.075440 4.642453 5.811965 16 O 4.251247 3.916492 3.916920 4.715892 5.471818 17 O 5.233690 3.546950 3.546916 5.612130 7.052711 18 H 4.663872 4.025623 1.080657 2.433822 4.761728 19 H 2.699154 1.080657 4.025623 5.614533 5.935217 11 12 13 14 15 11 H 0.000000 12 H 2.492918 0.000000 13 H 5.564483 3.718067 0.000000 14 H 6.011018 4.936113 2.102599 0.000000 15 S 5.812049 4.642636 2.948877 2.948909 0.000000 16 O 5.471657 4.715469 4.094777 4.095127 1.403959 17 O 7.052780 5.612281 3.002966 3.002998 1.406116 18 H 5.935218 5.614534 3.737541 1.798033 3.708674 19 H 4.761728 2.433820 1.798033 3.737541 3.708763 16 17 18 19 16 O 0.000000 17 O 2.642870 0.000000 18 H 4.431675 4.105513 0.000000 19 H 4.431055 4.105594 5.106199 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6329990 0.6209681 0.6170471 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7574175455 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000333 0.000000 -0.000491 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.107990612436E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-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=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.15D-07 Max=6.43D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.31D-07 Max=1.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.71D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.23D-09 Max=7.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000324206 -0.000004947 -0.000452899 2 6 0.000324336 0.000005172 -0.000453018 3 6 0.000151705 -0.000011004 -0.000164562 4 6 -0.000082110 0.000009104 0.000169737 5 6 -0.000082206 -0.000009179 0.000169822 6 6 0.000151476 0.000011069 -0.000164404 7 6 0.000472716 0.000018437 -0.000695116 8 6 0.000473056 -0.000018106 -0.000695386 9 1 0.000015022 -0.000001355 -0.000018712 10 1 -0.000026062 -0.000001885 0.000032824 11 1 -0.000026078 0.000001871 0.000032834 12 1 0.000014988 0.000001360 -0.000018689 13 1 0.000046233 0.000004113 -0.000067062 14 1 0.000046259 -0.000004078 -0.000067086 15 16 -0.000757443 0.000001399 0.001368381 16 8 -0.001001657 -0.000000938 0.000855868 17 8 -0.000126402 -0.000001057 0.000299284 18 1 0.000041003 -0.000002145 -0.000065926 19 1 0.000040957 0.000002171 -0.000065890 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368381 RMS 0.000338329 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 = 0.004436667 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.08377 # 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 0.787851 -0.744156 -0.814829 2 6 0 0.787818 0.744315 -0.814754 3 6 0 1.893451 1.416619 -0.110908 4 6 0 2.878207 0.729170 0.498487 5 6 0 2.878264 -0.729050 0.498375 6 6 0 1.893551 -1.416482 -0.111108 7 6 0 -0.168606 -1.472194 -1.416445 8 6 0 -0.168634 1.472372 -1.416354 9 1 0 1.876898 2.506789 -0.112458 10 1 0 3.698042 1.229208 1.012677 11 1 0 3.698145 -1.229103 1.012476 12 1 0 1.877079 -2.506653 -0.112820 13 1 0 -0.992194 -1.050182 -1.975952 14 1 0 -0.992175 1.050377 -1.975945 15 16 0 -1.970207 0.000050 0.626571 16 8 0 -1.556993 -0.000622 1.968388 17 8 0 -3.148674 0.000038 -0.140475 18 1 0 -0.179646 2.552918 -1.414220 19 1 0 -0.179570 -2.552741 -1.414415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488471 0.000000 3 C 2.527213 1.473030 0.000000 4 C 2.874905 2.468716 1.346734 0.000000 5 C 2.468716 2.874904 2.438232 1.458219 0.000000 6 C 1.473030 2.527213 2.833101 2.438232 1.346734 7 C 1.344169 2.487909 3.781765 4.218535 3.674536 8 C 2.487909 1.344169 2.441207 3.674535 4.218534 9 H 3.499714 2.187609 1.090297 2.129743 3.441875 10 H 3.962720 3.470450 2.134037 1.089292 2.184334 11 H 3.470451 3.962720 3.393929 2.184334 1.089292 12 H 2.187609 3.499714 3.923307 3.441875 2.129743 13 H 2.147189 2.781555 4.229710 4.926353 4.604983 14 H 2.781552 2.147187 3.455334 4.604980 4.926349 15 S 3.199743 3.199695 4.180717 4.904604 4.904660 16 O 3.714489 3.714694 4.270551 4.729081 4.728959 17 O 4.062610 4.062582 5.237423 6.104359 6.104398 18 H 3.487982 2.136912 2.699543 4.041655 4.876489 19 H 2.136911 3.487982 4.663944 4.876488 4.041654 6 7 8 9 10 6 C 0.000000 7 C 2.441208 0.000000 8 C 3.781765 2.944566 0.000000 9 H 3.923307 4.660127 2.637113 0.000000 10 H 3.393929 5.305579 4.572800 2.492931 0.000000 11 H 2.134036 4.572801 5.305578 4.305729 2.458311 12 H 1.090297 2.637114 4.660127 5.013443 4.305730 13 H 3.455335 1.081407 2.711951 4.935215 6.010477 14 H 4.229707 2.711950 1.081407 3.718239 5.564348 15 S 4.180832 3.096318 3.096279 4.650820 5.812826 16 O 4.270272 3.943380 3.943822 4.733777 5.480990 17 O 5.237501 3.560389 3.560375 5.616134 7.051109 18 H 4.663945 4.025128 1.080604 2.434356 4.762195 19 H 2.699542 1.080605 4.025129 5.614535 5.935469 11 12 13 14 15 11 H 0.000000 12 H 2.492931 0.000000 13 H 5.564350 3.718239 0.000000 14 H 6.010473 4.935212 2.100559 0.000000 15 S 5.812912 4.651007 2.971973 2.972007 0.000000 16 O 5.480822 4.733336 4.120485 4.120847 1.404001 17 O 7.051171 5.616267 3.020322 3.020373 1.406110 18 H 5.935470 5.614537 3.736055 1.798157 3.726671 19 H 4.762194 2.434354 1.798156 3.736055 3.726761 16 17 18 19 16 O 0.000000 17 O 2.642111 0.000000 18 H 4.456421 4.117614 0.000000 19 H 4.455779 4.117667 5.105660 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6224114 0.6179757 0.6156357 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4558978867 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000338 0.000000 -0.000493 Rot= 1.000000 0.000000 0.000080 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109501800815E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.11D-05 Max=9.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.29D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.68D-08 Max=3.34D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.17D-09 Max=7.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000305601 -0.000004987 -0.000423849 2 6 0.000305732 0.000005203 -0.000423973 3 6 0.000142471 -0.000010669 -0.000153754 4 6 -0.000072788 0.000008446 0.000149959 5 6 -0.000072882 -0.000008513 0.000150041 6 6 0.000142243 0.000010732 -0.000153594 7 6 0.000448734 0.000016017 -0.000651503 8 6 0.000449084 -0.000015702 -0.000651791 9 1 0.000013912 -0.000001277 -0.000017104 10 1 -0.000023966 -0.000001778 0.000029458 11 1 -0.000023982 0.000001765 0.000029468 12 1 0.000013878 0.000001281 -0.000017081 13 1 0.000044502 0.000003355 -0.000063780 14 1 0.000044529 -0.000003322 -0.000063806 15 16 -0.000726261 0.000001498 0.001303844 16 8 -0.000961044 -0.000000992 0.000810690 17 8 -0.000107456 -0.000001081 0.000269230 18 1 0.000038869 -0.000001806 -0.000061247 19 1 0.000038822 0.000001831 -0.000061208 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303844 RMS 0.000320683 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 = 0.004475461 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.32807 # 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 0.793273 -0.744151 -0.822406 2 6 0 0.793244 0.744314 -0.822334 3 6 0 1.895843 1.416627 -0.113729 4 6 0 2.877140 0.729176 0.501205 5 6 0 2.877195 -0.729057 0.501095 6 6 0 1.895939 -1.416488 -0.113926 7 6 0 -0.160615 -1.471999 -1.428197 8 6 0 -0.160637 1.472183 -1.428112 9 1 0 1.879750 2.506798 -0.116092 10 1 0 3.694313 1.229194 1.019624 11 1 0 3.694413 -1.229093 1.019426 12 1 0 1.879923 -2.506661 -0.116448 13 1 0 -0.982938 -1.049269 -1.988984 14 1 0 -0.982913 1.049471 -1.988983 15 16 0 -1.975120 0.000060 0.635271 16 8 0 -1.569911 -0.000636 1.979565 17 8 0 -3.150143 0.000023 -0.137025 18 1 0 -0.171417 2.552684 -1.427202 19 1 0 -0.171351 -2.552502 -1.427388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488465 0.000000 3 C 2.527221 1.473041 0.000000 4 C 2.874916 2.468727 1.346728 0.000000 5 C 2.468727 2.874916 2.438241 1.458234 0.000000 6 C 1.473042 2.527221 2.833115 2.438241 1.346728 7 C 1.344116 2.487763 3.781668 4.218498 3.674564 8 C 2.487762 1.344116 2.441270 3.674563 4.218498 9 H 3.499712 2.187607 1.090293 2.129738 3.441886 10 H 3.962726 3.470464 2.134037 1.089287 2.184332 11 H 3.470464 3.962726 3.393925 2.184332 1.089287 12 H 2.187607 3.499712 3.923321 3.441886 2.129738 13 H 2.146841 2.780797 4.229019 4.925862 4.604743 14 H 2.780794 2.146840 3.455230 4.604740 4.925858 15 S 3.216003 3.215954 4.189513 4.908566 4.908623 16 O 3.740120 3.740332 4.289751 4.742830 4.742702 17 O 4.071127 4.071107 5.241115 6.104682 6.104716 18 H 3.487912 2.136969 2.699889 4.041985 4.876699 19 H 2.136969 3.487912 4.664008 4.876698 4.041984 6 7 8 9 10 6 C 0.000000 7 C 2.441271 0.000000 8 C 3.781667 2.944182 0.000000 9 H 3.923320 4.659994 2.637234 0.000000 10 H 3.393924 5.305539 4.572865 2.492942 0.000000 11 H 2.134037 4.572866 5.305539 4.305727 2.458287 12 H 1.090293 2.637235 4.659994 5.013459 4.305727 13 H 3.455231 1.081387 2.710807 4.934402 6.009975 14 H 4.229016 2.710805 1.081387 3.718381 5.564212 15 S 4.189630 3.117257 3.117217 4.659217 5.813860 16 O 4.289458 3.970374 3.970832 4.751753 5.490539 17 O 5.241181 3.573689 3.573696 5.619981 7.049488 18 H 4.664009 4.024698 1.080556 2.434831 4.762610 19 H 2.699888 1.080556 4.024699 5.614537 5.935693 11 12 13 14 15 11 H 0.000000 12 H 2.492942 0.000000 13 H 5.564214 3.718381 0.000000 14 H 6.009970 4.934398 2.098739 0.000000 15 S 5.813948 4.659409 2.995369 2.995404 0.000000 16 O 5.490362 4.751293 4.146511 4.146886 1.404038 17 O 7.049542 5.620093 3.037687 3.037759 1.406101 18 H 5.935694 5.614539 3.734733 1.798270 3.744733 19 H 4.762609 2.434829 1.798269 3.734732 3.744826 16 17 18 19 16 O 0.000000 17 O 2.641418 0.000000 18 H 4.481215 4.129582 0.000000 19 H 4.480549 4.129602 5.105186 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6119939 0.6149825 0.6141923 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1555514544 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000343 0.000000 -0.000495 Rot= 1.000000 0.000000 0.000078 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110932462812E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.07D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.08D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.28D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.65D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.11D-09 Max=7.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000289107 -0.000005026 -0.000398119 2 6 0.000289238 0.000005238 -0.000398252 3 6 0.000134375 -0.000010295 -0.000144362 4 6 -0.000064364 0.000007835 0.000132706 5 6 -0.000064456 -0.000007895 0.000132789 6 6 0.000134150 0.000010354 -0.000144201 7 6 0.000427395 0.000014114 -0.000612868 8 6 0.000427748 -0.000013816 -0.000613164 9 1 0.000012936 -0.000001199 -0.000015710 10 1 -0.000022077 -0.000001678 0.000026527 11 1 -0.000022092 0.000001669 0.000026537 12 1 0.000012904 0.000001204 -0.000015690 13 1 0.000042951 0.000002737 -0.000060744 14 1 0.000042982 -0.000002705 -0.000060772 15 16 -0.000698695 0.000001609 0.001245902 16 8 -0.000925062 -0.000001049 0.000770111 17 8 -0.000090918 -0.000001117 0.000243563 18 1 0.000036962 -0.000001533 -0.000057144 19 1 0.000036919 0.000001555 -0.000057108 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245902 RMS 0.000305045 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 = 0.004508710 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.57237 # 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 0.798689 -0.744145 -0.829907 2 6 0 0.798662 0.744312 -0.829837 3 6 0 1.898230 1.416631 -0.116519 4 6 0 2.876158 0.729182 0.503748 5 6 0 2.876211 -0.729064 0.503639 6 6 0 1.898322 -1.416491 -0.116714 7 6 0 -0.152601 -1.471831 -1.439858 8 6 0 -0.152616 1.472020 -1.439779 9 1 0 1.882556 2.506803 -0.119612 10 1 0 3.690720 1.229182 1.026266 11 1 0 3.690817 -1.229083 1.026069 12 1 0 1.882722 -2.506664 -0.119963 13 1 0 -0.973566 -1.048453 -2.002108 14 1 0 -0.973534 1.048661 -2.002112 15 16 0 -1.980095 0.000073 0.644030 16 8 0 -1.583009 -0.000652 1.990780 17 8 0 -3.151482 0.000006 -0.133751 18 1 0 -0.163172 2.552479 -1.439979 19 1 0 -0.163117 -2.552290 -1.440156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488457 0.000000 3 C 2.527226 1.473053 0.000000 4 C 2.874928 2.468738 1.346723 0.000000 5 C 2.468739 2.874927 2.438248 1.458247 0.000000 6 C 1.473053 2.527225 2.833123 2.438248 1.346723 7 C 1.344068 2.487633 3.781580 4.218465 3.674587 8 C 2.487633 1.344068 2.441322 3.674586 4.218465 9 H 3.499707 2.187606 1.090289 2.129732 3.441894 10 H 3.962732 3.470478 2.134038 1.089282 2.184329 11 H 3.470478 3.962731 3.393919 2.184329 1.089282 12 H 2.187606 3.499707 3.923328 3.441894 2.129733 13 H 2.146519 2.780111 4.228392 4.925412 4.604515 14 H 2.780107 2.146518 3.455126 4.604513 4.925408 15 S 3.232336 3.232285 4.198390 4.912686 4.912745 16 O 3.765840 3.766060 4.309110 4.756900 4.756766 17 O 4.079491 4.079481 5.244684 6.104961 6.104989 18 H 3.487850 2.137023 2.700199 4.042279 4.876887 19 H 2.137022 3.487850 4.664065 4.876887 4.042278 6 7 8 9 10 6 C 0.000000 7 C 2.441323 0.000000 8 C 3.781580 2.943852 0.000000 9 H 3.923327 4.659875 2.637335 0.000000 10 H 3.393918 5.305502 4.572918 2.492952 0.000000 11 H 2.134037 4.572919 5.305502 4.305722 2.458265 12 H 1.090289 2.637336 4.659876 5.013467 4.305722 13 H 3.455127 1.081369 2.709789 4.933666 6.009512 14 H 4.228388 2.709787 1.081369 3.718499 5.564075 15 S 4.198512 3.138284 3.138243 4.667646 5.815064 16 O 4.308805 3.997464 3.997940 4.769824 5.500455 17 O 5.244737 3.586852 3.586883 5.623679 7.047854 18 H 4.664066 4.024324 1.080510 2.435253 4.762979 19 H 2.700198 1.080510 4.024324 5.614538 5.935894 11 12 13 14 15 11 H 0.000000 12 H 2.492953 0.000000 13 H 5.564077 3.718498 0.000000 14 H 6.009508 4.933662 2.097114 0.000000 15 S 5.815155 4.667845 3.019031 3.019068 0.000000 16 O 5.500269 4.769343 4.172824 4.173213 1.404070 17 O 7.047900 5.623770 3.055051 3.055144 1.406090 18 H 5.935895 5.614539 3.733555 1.798373 3.762855 19 H 4.762978 2.435251 1.798373 3.733554 3.762951 16 17 18 19 16 O 0.000000 17 O 2.640783 0.000000 18 H 4.506054 4.141418 0.000000 19 H 4.505361 4.141405 5.104769 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6017523 0.6127171 0.6119885 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8564872085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000348 0.000000 -0.000496 Rot= 1.000000 0.000000 0.000077 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112291843485E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.04D-07 Max=6.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.26D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.62D-08 Max=3.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.05D-09 Max=7.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000274552 -0.000005065 -0.000375423 2 6 0.000274684 0.000005267 -0.000375562 3 6 0.000127294 -0.000009910 -0.000136245 4 6 -0.000056866 0.000007265 0.000117737 5 6 -0.000056955 -0.000007317 0.000117817 6 6 0.000127075 0.000009971 -0.000136088 7 6 0.000408286 0.000012612 -0.000578502 8 6 0.000408651 -0.000012329 -0.000578818 9 1 0.000012093 -0.000001129 -0.000014520 10 1 -0.000020392 -0.000001585 0.000023994 11 1 -0.000020407 0.000001574 0.000024003 12 1 0.000012060 0.000001133 -0.000014497 13 1 0.000041555 0.000002237 -0.000057929 14 1 0.000041585 -0.000002207 -0.000057957 15 16 -0.000673976 0.000001727 0.001193673 16 8 -0.000893179 -0.000001115 0.000733573 17 8 -0.000076537 -0.000001153 0.000221802 18 1 0.000035263 -0.000001312 -0.000053551 19 1 0.000035215 0.000001333 -0.000053508 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193673 RMS 0.000291147 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 = 0.004541764 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.81667 # 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 0.804100 -0.744138 -0.837336 2 6 0 0.804076 0.744309 -0.837268 3 6 0 1.900616 1.416633 -0.119285 4 6 0 2.875259 0.729187 0.506126 5 6 0 2.875309 -0.729070 0.506018 6 6 0 1.900703 -1.416492 -0.119476 7 6 0 -0.144566 -1.471686 -1.451427 8 6 0 -0.144574 1.471881 -1.451354 9 1 0 1.885322 2.506804 -0.123033 10 1 0 3.687259 1.229170 1.032620 11 1 0 3.687352 -1.229075 1.032426 12 1 0 1.885481 -2.506664 -0.123378 13 1 0 -0.964091 -1.047721 -2.015301 14 1 0 -0.964052 1.047937 -2.015313 15 16 0 -1.985128 0.000086 0.652840 16 8 0 -1.596286 -0.000669 2.002024 17 8 0 -3.152698 -0.000012 -0.130636 18 1 0 -0.154916 2.552298 -1.452562 19 1 0 -0.154873 -2.552103 -1.452728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488447 0.000000 3 C 2.527227 1.473064 0.000000 4 C 2.874939 2.468751 1.346718 0.000000 5 C 2.468752 2.874939 2.438252 1.458258 0.000000 6 C 1.473065 2.527227 2.833125 2.438252 1.346718 7 C 1.344024 2.487518 3.781502 4.218435 3.674604 8 C 2.487517 1.344024 2.441365 3.674604 4.218435 9 H 3.499700 2.187605 1.090285 2.129727 3.441898 10 H 3.962737 3.470492 2.134039 1.089277 2.184325 11 H 3.470493 3.962737 3.393912 2.184326 1.089277 12 H 2.187605 3.499700 3.923328 3.441899 2.129727 13 H 2.146221 2.779487 4.227820 4.924997 4.604301 14 H 2.779483 2.146219 3.455022 4.604298 4.924994 15 S 3.248736 3.248683 4.207349 4.916957 4.917019 16 O 3.791644 3.791874 4.328628 4.771280 4.771139 17 O 4.087713 4.087713 5.248141 6.105199 6.105221 18 H 3.487794 2.137072 2.700477 4.042542 4.877056 19 H 2.137071 3.487794 4.664115 4.877056 4.042541 6 7 8 9 10 6 C 0.000000 7 C 2.441365 0.000000 8 C 3.781502 2.943567 0.000000 9 H 3.923328 4.659770 2.637420 0.000000 10 H 3.393911 5.305468 4.572962 2.492962 0.000000 11 H 2.134038 4.572962 5.305468 4.305716 2.458245 12 H 1.090285 2.637420 4.659771 5.013468 4.305716 13 H 3.455024 1.081351 2.708881 4.933000 6.009086 14 H 4.227816 2.708879 1.081352 3.718595 5.563940 15 S 4.207475 3.159385 3.159343 4.676109 5.816429 16 O 4.328308 4.024637 4.025132 4.787994 5.510726 17 O 5.248181 3.599884 3.599940 5.627240 7.046209 18 H 4.664116 4.023997 1.080467 2.435629 4.763308 19 H 2.700475 1.080467 4.023997 5.614537 5.936073 11 12 13 14 15 11 H 0.000000 12 H 2.492962 0.000000 13 H 5.563942 3.718595 0.000000 14 H 6.009081 4.932995 2.095659 0.000000 15 S 5.816524 4.676315 3.042925 3.042964 0.000000 16 O 5.510530 4.787489 4.199391 4.199797 1.404100 17 O 7.046247 5.627309 3.072403 3.072520 1.406077 18 H 5.936074 5.614538 3.732502 1.798468 3.781028 19 H 4.763307 2.435627 1.798468 3.732501 3.781127 16 17 18 19 16 O 0.000000 17 O 2.640199 0.000000 18 H 4.530933 4.153127 0.000000 19 H 4.530210 4.153078 5.104401 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5916912 0.6112095 0.6089955 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5588137113 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000352 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000076 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113587936391E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.00D-05 Max=9.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.01D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.24D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.59D-08 Max=3.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.99D-09 Max=7.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000261656 -0.000005090 -0.000355359 2 6 0.000261784 0.000005287 -0.000355499 3 6 0.000121175 -0.000009539 -0.000129257 4 6 -0.000050301 0.000006782 0.000104779 5 6 -0.000050386 -0.000006827 0.000104859 6 6 0.000120950 0.000009598 -0.000129096 7 6 0.000391116 0.000011432 -0.000547839 8 6 0.000391499 -0.000011162 -0.000548178 9 1 0.000011365 -0.000001065 -0.000013511 10 1 -0.000018904 -0.000001502 0.000021799 11 1 -0.000018918 0.000001492 0.000021808 12 1 0.000011333 0.000001069 -0.000013489 13 1 0.000040277 0.000001832 -0.000055309 14 1 0.000040308 -0.000001803 -0.000055340 15 16 -0.000651497 0.000001853 0.001146372 16 8 -0.000864849 -0.000001185 0.000700496 17 8 -0.000064006 -0.000001192 0.000203459 18 1 0.000033726 -0.000001134 -0.000050370 19 1 0.000033674 0.000001155 -0.000050325 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146372 RMS 0.000278739 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 = 0.004589495 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.06098 # 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 0.809507 -0.744130 -0.844696 2 6 0 0.809486 0.744304 -0.844631 3 6 0 1.903003 1.416632 -0.122033 4 6 0 2.874436 0.729191 0.508349 5 6 0 2.874485 -0.729076 0.508243 6 6 0 1.903086 -1.416490 -0.122220 7 6 0 -0.136516 -1.471559 -1.462902 8 6 0 -0.136516 1.471760 -1.462837 9 1 0 1.888057 2.506802 -0.126369 10 1 0 3.683919 1.229159 1.038709 11 1 0 3.684010 -1.229067 1.038517 12 1 0 1.888208 -2.506661 -0.126708 13 1 0 -0.954524 -1.047064 -2.028545 14 1 0 -0.954477 1.047287 -2.028565 15 16 0 -1.990211 0.000102 0.661693 16 8 0 -1.609738 -0.000689 2.013289 17 8 0 -3.153799 -0.000031 -0.127662 18 1 0 -0.146654 2.552137 -1.464960 19 1 0 -0.146623 -2.551937 -1.465115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488435 0.000000 3 C 2.527226 1.473076 0.000000 4 C 2.874950 2.468765 1.346714 0.000000 5 C 2.468765 2.874950 2.438255 1.458267 0.000000 6 C 1.473076 2.527226 2.833122 2.438255 1.346714 7 C 1.343983 2.487414 3.781431 4.218408 3.674618 8 C 2.487414 1.343983 2.441400 3.674618 4.218407 9 H 3.499689 2.187605 1.090281 2.129721 3.441900 10 H 3.962743 3.470507 2.134040 1.089271 2.184322 11 H 3.470507 3.962742 3.393904 2.184322 1.089271 12 H 2.187605 3.499690 3.923324 3.441901 2.129721 13 H 2.145944 2.778918 4.227299 4.924617 4.604098 14 H 2.778914 2.145942 3.454921 4.604096 4.924613 15 S 3.265197 3.265143 4.216385 4.921370 4.921434 16 O 3.817529 3.817770 4.348304 4.785957 4.785809 17 O 4.095805 4.095816 5.251496 6.105399 6.105414 18 H 3.487743 2.137117 2.700726 4.042779 4.877209 19 H 2.137117 3.487743 4.664159 4.877208 4.042778 6 7 8 9 10 6 C 0.000000 7 C 2.441401 0.000000 8 C 3.781431 2.943319 0.000000 9 H 3.923323 4.659675 2.637490 0.000000 10 H 3.393903 5.305437 4.572998 2.492970 0.000000 11 H 2.134040 4.572998 5.305436 4.305708 2.458226 12 H 1.090282 2.637491 4.659676 5.013463 4.305708 13 H 3.454922 1.081335 2.708069 4.932394 6.008693 14 H 4.227294 2.708066 1.081335 3.718674 5.563809 15 S 4.216517 3.180546 3.180502 4.684608 5.817944 16 O 4.347968 4.051882 4.052400 4.806268 5.521335 17 O 5.251521 3.612791 3.612874 5.630677 7.044552 18 H 4.664159 4.023709 1.080427 2.435966 4.763603 19 H 2.700724 1.080427 4.023710 5.614535 5.936234 11 12 13 14 15 11 H 0.000000 12 H 2.492970 0.000000 13 H 5.563811 3.718674 0.000000 14 H 6.008689 4.932389 2.094351 0.000000 15 S 5.818044 4.684823 3.067016 3.067056 0.000000 16 O 5.521128 4.805737 4.226184 4.226607 1.404127 17 O 7.044581 5.630722 3.089732 3.089875 1.406064 18 H 5.936235 5.614536 3.731559 1.798556 3.799242 19 H 4.763602 2.435964 1.798555 3.731557 3.799346 16 17 18 19 16 O 0.000000 17 O 2.639658 0.000000 18 H 4.555848 4.164715 0.000000 19 H 4.555092 4.164626 5.104074 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5818136 0.6096705 0.6060039 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2626370284 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000356 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000075 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114827546156E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.97D-05 Max=9.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.97D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.23D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.56D-08 Max=3.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.93D-09 Max=7.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000250219 -0.000005093 -0.000337554 2 6 0.000250353 0.000005282 -0.000337708 3 6 0.000115838 -0.000009187 -0.000123251 4 6 -0.000044597 0.000006345 0.000093573 5 6 -0.000044684 -0.000006384 0.000093654 6 6 0.000115615 0.000009244 -0.000123088 7 6 0.000375548 0.000010500 -0.000520318 8 6 0.000375947 -0.000010241 -0.000520676 9 1 0.000010741 -0.000001011 -0.000012655 10 1 -0.000017599 -0.000001424 0.000019896 11 1 -0.000017612 0.000001415 0.000019904 12 1 0.000010709 0.000001015 -0.000012633 13 1 0.000039097 0.000001501 -0.000052864 14 1 0.000039129 -0.000001474 -0.000052897 15 16 -0.000630794 0.000001994 0.001103303 16 8 -0.000839479 -0.000001262 0.000670355 17 8 -0.000053043 -0.000001241 0.000187996 18 1 0.000032333 -0.000000990 -0.000047543 19 1 0.000032280 0.000001011 -0.000047496 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103303 RMS 0.000267586 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 = 0.004653064 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.30528 # 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 0.814913 -0.744121 -0.851994 2 6 0 0.814896 0.744299 -0.851932 3 6 0 1.905395 1.416630 -0.124767 4 6 0 2.873685 0.729195 0.510430 5 6 0 2.873732 -0.729080 0.510326 6 6 0 1.905473 -1.416486 -0.124950 7 6 0 -0.128454 -1.471448 -1.474284 8 6 0 -0.128445 1.471655 -1.474228 9 1 0 1.890767 2.506798 -0.129635 10 1 0 3.680691 1.229149 1.044554 11 1 0 3.680778 -1.229059 1.044365 12 1 0 1.890910 -2.506655 -0.129968 13 1 0 -0.944879 -1.046471 -2.041821 14 1 0 -0.944823 1.046701 -2.041850 15 16 0 -1.995340 0.000119 0.670583 16 8 0 -1.623360 -0.000711 2.024569 17 8 0 -3.154792 -0.000052 -0.124811 18 1 0 -0.138390 2.551994 -1.477182 19 1 0 -0.138372 -2.551788 -1.477323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488421 0.000000 3 C 2.527222 1.473087 0.000000 4 C 2.874961 2.468779 1.346710 0.000000 5 C 2.468780 2.874960 2.438255 1.458275 0.000000 6 C 1.473087 2.527222 2.833115 2.438255 1.346710 7 C 1.343946 2.487321 3.781366 4.218383 3.674630 8 C 2.487321 1.343946 2.441429 3.674629 4.218383 9 H 3.499677 2.187604 1.090278 2.129715 3.441900 10 H 3.962748 3.470521 2.134042 1.089266 2.184318 11 H 3.470522 3.962747 3.393895 2.184318 1.089266 12 H 2.187605 3.499677 3.923315 3.441901 2.129715 13 H 2.145687 2.778399 4.226821 4.924267 4.603909 14 H 2.778394 2.145685 3.454822 4.603906 4.924263 15 S 3.281716 3.281658 4.225496 4.925912 4.925979 16 O 3.843494 3.843747 4.368136 4.800916 4.800759 17 O 4.103778 4.103802 5.254758 6.105561 6.105570 18 H 3.487696 2.137160 2.700951 4.042993 4.877347 19 H 2.137159 3.487696 4.664196 4.877346 4.042992 6 7 8 9 10 6 C 0.000000 7 C 2.441430 0.000000 8 C 3.781366 2.943102 0.000000 9 H 3.923314 4.659589 2.637550 0.000000 10 H 3.393895 5.305408 4.573028 2.492977 0.000000 11 H 2.134042 4.573029 5.305407 4.305699 2.458208 12 H 1.090278 2.637550 4.659590 5.013453 4.305699 13 H 3.454824 1.081320 2.707338 4.931842 6.008332 14 H 4.226817 2.707335 1.081320 3.718739 5.563682 15 S 4.225634 3.201754 3.201707 4.693145 5.819596 16 O 4.367782 4.079190 4.079732 4.824653 5.532264 17 O 5.254766 3.625577 3.625689 5.634003 7.042882 18 H 4.664197 4.023455 1.080389 2.436268 4.763869 19 H 2.700949 1.080390 4.023456 5.614531 5.936378 11 12 13 14 15 11 H 0.000000 12 H 2.492977 0.000000 13 H 5.563684 3.718739 0.000000 14 H 6.008327 4.931837 2.093172 0.000000 15 S 5.819700 4.693371 3.091271 3.091313 0.000000 16 O 5.532045 4.824093 4.253173 4.253616 1.404154 17 O 7.042901 5.634021 3.107030 3.107201 1.406052 18 H 5.936380 5.614532 3.730709 1.798636 3.817489 19 H 4.763867 2.436265 1.798635 3.730707 3.817599 16 17 18 19 16 O 0.000000 17 O 2.639152 0.000000 18 H 4.580797 4.176186 0.000000 19 H 4.580004 4.176055 5.103782 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5721214 0.6081007 0.6030149 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9680585022 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000360 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000074 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116016374110E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-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=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.93D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.21D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=3.53D-08 Max=3.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.88D-09 Max=7.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000239981 -0.000005085 -0.000321666 2 6 0.000240121 0.000005274 -0.000321823 3 6 0.000111171 -0.000008863 -0.000118034 4 6 -0.000039676 0.000005987 0.000083840 5 6 -0.000039762 -0.000006024 0.000083922 6 6 0.000110953 0.000008920 -0.000117866 7 6 0.000361326 0.000009757 -0.000495430 8 6 0.000361739 -0.000009511 -0.000495812 9 1 0.000010204 -0.000000963 -0.000011931 10 1 -0.000016457 -0.000001361 0.000018238 11 1 -0.000016471 0.000001352 0.000018247 12 1 0.000010171 0.000000967 -0.000011909 13 1 0.000037989 0.000001237 -0.000050573 14 1 0.000038024 -0.000001211 -0.000050608 15 16 -0.000611487 0.000002144 0.001063824 16 8 -0.000816514 -0.000001344 0.000642656 17 8 -0.000043365 -0.000001295 0.000174907 18 1 0.000031054 -0.000000876 -0.000045015 19 1 0.000031000 0.000000895 -0.000044966 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063824 RMS 0.000257474 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 = 0.004737664 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.54958 # 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 0.820321 -0.744111 -0.859234 2 6 0 0.820307 0.744293 -0.859176 3 6 0 1.907793 1.416625 -0.127494 4 6 0 2.873000 0.729198 0.512380 5 6 0 2.873044 -0.729084 0.512278 6 6 0 1.907867 -1.416480 -0.127673 7 6 0 -0.120382 -1.471349 -1.485574 8 6 0 -0.120365 1.471562 -1.485527 9 1 0 1.893458 2.506792 -0.132845 10 1 0 3.677564 1.229139 1.050176 11 1 0 3.677648 -1.229052 1.049989 12 1 0 1.893593 -2.506647 -0.133171 13 1 0 -0.935165 -1.045932 -2.055111 14 1 0 -0.935100 1.046170 -2.055150 15 16 0 -2.000507 0.000138 0.679505 16 8 0 -1.637148 -0.000735 2.035857 17 8 0 -3.155682 -0.000075 -0.122069 18 1 0 -0.130128 2.551865 -1.489236 19 1 0 -0.130125 -2.551653 -1.489363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488405 0.000000 3 C 2.527217 1.473098 0.000000 4 C 2.874971 2.468794 1.346707 0.000000 5 C 2.468794 2.874971 2.438255 1.458282 0.000000 6 C 1.473098 2.527216 2.833105 2.438254 1.346707 7 C 1.343912 2.487236 3.781306 4.218361 3.674639 8 C 2.487235 1.343912 2.441454 3.674639 4.218361 9 H 3.499663 2.187605 1.090274 2.129708 3.441899 10 H 3.962752 3.470536 2.134045 1.089261 2.184313 11 H 3.470536 3.962752 3.393886 2.184314 1.089261 12 H 2.187605 3.499663 3.923303 3.441899 2.129709 13 H 2.145448 2.777922 4.226383 4.923944 4.603731 14 H 2.777917 2.145446 3.454728 4.603728 4.923939 15 S 3.298287 3.298226 4.234678 4.930571 4.930643 16 O 3.869537 3.869802 4.388121 4.816142 4.815976 17 O 4.111642 4.111679 5.257933 6.105684 6.105686 18 H 3.487652 2.137199 2.701154 4.043187 4.877472 19 H 2.137198 3.487652 4.664229 4.877471 4.043186 6 7 8 9 10 6 C 0.000000 7 C 2.441455 0.000000 8 C 3.781306 2.942911 0.000000 9 H 3.923302 4.659510 2.637600 0.000000 10 H 3.393886 5.305381 4.573054 2.492984 0.000000 11 H 2.134044 4.573054 5.305381 4.305690 2.458192 12 H 1.090275 2.637600 4.659511 5.013440 4.305690 13 H 3.454729 1.081306 2.706677 4.931336 6.007997 14 H 4.226378 2.706674 1.081306 3.718793 5.563560 15 S 4.234824 3.222997 3.222947 4.701722 5.821369 16 O 4.387748 4.106551 4.107120 4.843154 5.543494 17 O 5.257924 3.638247 3.638391 5.637226 7.041192 18 H 4.664230 4.023227 1.080354 2.436541 4.764109 19 H 2.701153 1.080355 4.023228 5.614526 5.936510 11 12 13 14 15 11 H 0.000000 12 H 2.492984 0.000000 13 H 5.563563 3.718792 0.000000 14 H 6.007993 4.931331 2.092102 0.000000 15 S 5.821479 4.701961 3.115661 3.115705 0.000000 16 O 5.543263 4.842563 4.280332 4.280797 1.404180 17 O 7.041201 5.637217 3.124286 3.124487 1.406041 18 H 5.936511 5.614527 3.729939 1.798710 3.835762 19 H 4.764108 2.436538 1.798709 3.729937 3.835878 16 17 18 19 16 O 0.000000 17 O 2.638673 0.000000 18 H 4.605775 4.187544 0.000000 19 H 4.604941 4.187367 5.103518 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5626156 0.6065012 0.6000298 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6751765052 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000363 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000072 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117159098741E-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= 27 RMS=3.49D-08 Max=3.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000230749 -0.000005059 -0.000307347 2 6 0.000230884 0.000005241 -0.000307510 3 6 0.000107036 -0.000008569 -0.000113478 4 6 -0.000035433 0.000005664 0.000075353 5 6 -0.000035520 -0.000005695 0.000075439 6 6 0.000106814 0.000008625 -0.000113312 7 6 0.000348170 0.000009168 -0.000472724 8 6 0.000348605 -0.000008932 -0.000473132 9 1 0.000009736 -0.000000922 -0.000011313 10 1 -0.000015459 -0.000001300 0.000016783 11 1 -0.000015472 0.000001293 0.000016791 12 1 0.000009704 0.000000926 -0.000011290 13 1 0.000036939 0.000001020 -0.000048419 14 1 0.000036976 -0.000000995 -0.000048456 15 16 -0.000593238 0.000002305 0.001027316 16 8 -0.000795453 -0.000001432 0.000616958 17 8 -0.000034719 -0.000001353 0.000163742 18 1 0.000029869 -0.000000783 -0.000042726 19 1 0.000029812 0.000000801 -0.000042673 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027316 RMS 0.000248208 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 = 0.004842803 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.79388 # 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 0.825730 -0.744101 -0.866423 2 6 0 0.825720 0.744286 -0.866368 3 6 0 1.910201 1.416620 -0.130218 4 6 0 2.872374 0.729200 0.514211 5 6 0 2.872416 -0.729088 0.514110 6 6 0 1.910269 -1.416473 -0.130393 7 6 0 -0.112306 -1.471260 -1.496772 8 6 0 -0.112279 1.471479 -1.496736 9 1 0 1.896138 2.506785 -0.136012 10 1 0 3.674528 1.229130 1.055596 11 1 0 3.674608 -1.229046 1.055412 12 1 0 1.896264 -2.506638 -0.136331 13 1 0 -0.925396 -1.045440 -2.068400 14 1 0 -0.925320 1.045685 -2.068450 15 16 0 -2.005708 0.000160 0.688453 16 8 0 -1.651100 -0.000762 2.047148 17 8 0 -3.156474 -0.000100 -0.119421 18 1 0 -0.121872 2.551748 -1.501132 19 1 0 -0.121885 -2.551530 -1.501243 --------------------------------------------------------------------- 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 2.874981 2.438253 1.458288 0.000000 6 C 1.473108 2.527209 2.833093 2.438253 1.346704 7 C 1.343880 2.487157 3.781250 4.218341 3.674648 8 C 2.487156 1.343880 2.441475 3.674648 4.218341 9 H 3.499647 2.187605 1.090271 2.129702 3.441896 10 H 3.962757 3.470551 2.134047 1.089256 2.184309 11 H 3.470551 3.962757 3.393877 2.184309 1.089256 12 H 2.187605 3.499647 3.923288 3.441896 2.129703 13 H 2.145226 2.777482 4.225979 4.923645 4.603565 14 H 2.777477 2.145224 3.454637 4.603562 4.923641 15 S 3.314907 3.314842 4.243928 4.935337 4.935412 16 O 3.895656 3.895935 4.408260 4.831621 4.831445 17 O 4.119405 4.119455 5.261026 6.105766 6.105760 18 H 3.487610 2.137235 2.701341 4.043364 4.877586 19 H 2.137235 3.487610 4.664257 4.877585 4.043363 6 7 8 9 10 6 C 0.000000 7 C 2.441476 0.000000 8 C 3.781250 2.942739 0.000000 9 H 3.923287 4.659437 2.637644 0.000000 10 H 3.393876 5.305356 4.573077 2.492991 0.000000 11 H 2.134047 4.573077 5.305356 4.305680 2.458176 12 H 1.090272 2.637643 4.659438 5.013423 4.305680 13 H 3.454638 1.081293 2.706075 4.930870 6.007688 14 H 4.225973 2.706071 1.081293 3.718838 5.563445 15 S 4.244082 3.244265 3.244211 4.710341 5.823250 16 O 4.407865 4.133959 4.134559 4.861776 5.555009 17 O 5.260999 3.650803 3.650981 5.640357 7.039478 18 H 4.664258 4.023022 1.080321 2.436788 4.764329 19 H 2.701339 1.080322 4.023023 5.614519 5.936629 11 12 13 14 15 11 H 0.000000 12 H 2.492991 0.000000 13 H 5.563447 3.718837 0.000000 14 H 6.007683 4.930864 2.091126 0.000000 15 S 5.823367 4.710594 3.140158 3.140204 0.000000 16 O 5.554763 4.861151 4.307636 4.308127 1.404208 17 O 7.039476 5.640317 3.141490 3.141724 1.406031 18 H 5.936630 5.614519 3.729237 1.798779 3.854053 19 H 4.764327 2.436786 1.798778 3.729234 3.854178 16 17 18 19 16 O 0.000000 17 O 2.638214 0.000000 18 H 4.630781 4.198793 0.000000 19 H 4.629903 4.198566 5.103278 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5532961 0.6048728 0.5970497 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3840820944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000366 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000071 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118259494368E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.40D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.86D-05 Max=9.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.86D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.17D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.46D-08 Max=3.12D-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 0.000222272 -0.000005035 -0.000294282 2 6 0.000222414 0.000005215 -0.000294458 3 6 0.000103335 -0.000008302 -0.000109431 4 6 -0.000031789 0.000005406 0.000067878 5 6 -0.000031877 -0.000005434 0.000067966 6 6 0.000103115 0.000008355 -0.000109261 7 6 0.000335878 0.000008695 -0.000451798 8 6 0.000336331 -0.000008471 -0.000452228 9 1 0.000009331 -0.000000887 -0.000010784 10 1 -0.000014579 -0.000001249 0.000015492 11 1 -0.000014593 0.000001243 0.000015503 12 1 0.000009297 0.000000891 -0.000010759 13 1 0.000035920 0.000000844 -0.000046368 14 1 0.000035962 -0.000000820 -0.000046410 15 16 -0.000575754 0.000002480 0.000993220 16 8 -0.000775859 -0.000001529 0.000592851 17 8 -0.000026876 -0.000001417 0.000154109 18 1 0.000028764 -0.000000710 -0.000040648 19 1 0.000028706 0.000000726 -0.000040592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993220 RMS 0.000239615 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 = 0.004971076 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.03818 # 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 0.831143 -0.744089 -0.873563 2 6 0 0.831137 0.744279 -0.873513 3 6 0 1.912618 1.416613 -0.132944 4 6 0 2.871802 0.729203 0.515930 5 6 0 2.871842 -0.729091 0.515832 6 6 0 1.912681 -1.416465 -0.133115 7 6 0 -0.104228 -1.471179 -1.507880 8 6 0 -0.104190 1.471403 -1.507855 9 1 0 1.898810 2.506776 -0.139147 10 1 0 3.671573 1.229121 1.060830 11 1 0 3.671649 -1.229040 1.060648 12 1 0 1.898927 -2.506628 -0.139459 13 1 0 -0.915580 -1.044988 -2.081672 14 1 0 -0.915493 1.045240 -2.081736 15 16 0 -2.010936 0.000184 0.697425 16 8 0 -1.665212 -0.000792 2.058437 17 8 0 -3.157168 -0.000127 -0.116857 18 1 0 -0.113625 2.551640 -1.512878 19 1 0 -0.113655 -2.551416 -1.512972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488368 0.000000 3 C 2.527200 1.473118 0.000000 4 C 2.874991 2.468824 1.346702 0.000000 5 C 2.468825 2.874991 2.438250 1.458293 0.000000 6 C 1.473118 2.527200 2.833078 2.438250 1.346702 7 C 1.343851 2.487083 3.781198 4.218322 3.674656 8 C 2.487083 1.343851 2.441494 3.674656 4.218322 9 H 3.499629 2.187605 1.090268 2.129696 3.441892 10 H 3.962761 3.470566 2.134050 1.089250 2.184304 11 H 3.470566 3.962761 3.393867 2.184305 1.089250 12 H 2.187605 3.499630 3.923271 3.441892 2.129697 13 H 2.145019 2.777075 4.225604 4.923368 4.603410 14 H 2.777070 2.145017 3.454550 4.603406 4.923364 15 S 3.331571 3.331502 4.253241 4.940197 4.940277 16 O 3.921850 3.922145 4.428550 4.847341 4.847154 17 O 4.127070 4.127135 5.264042 6.105802 6.105787 18 H 3.487570 2.137269 2.701512 4.043528 4.877691 19 H 2.137269 3.487570 4.664281 4.877690 4.043526 6 7 8 9 10 6 C 0.000000 7 C 2.441494 0.000000 8 C 3.781198 2.942582 0.000000 9 H 3.923270 4.659369 2.637682 0.000000 10 H 3.393866 5.305333 4.573097 2.492997 0.000000 11 H 2.134050 4.573097 5.305333 4.305669 2.458161 12 H 1.090269 2.637681 4.659369 5.013404 4.305669 13 H 3.454552 1.081280 2.705522 4.930439 6.007400 14 H 4.225598 2.705517 1.081280 3.718876 5.563335 15 S 4.253406 3.265549 3.265490 4.719001 5.825226 16 O 4.428131 4.161409 4.162041 4.880525 5.566792 17 O 5.263995 3.663246 3.663461 5.643401 7.037733 18 H 4.664281 4.022833 1.080290 2.437015 4.764530 19 H 2.701510 1.080291 4.022834 5.614510 5.936738 11 12 13 14 15 11 H 0.000000 12 H 2.492997 0.000000 13 H 5.563337 3.718875 0.000000 14 H 6.007395 4.930433 2.090228 0.000000 15 S 5.825350 4.719271 3.164739 3.164786 0.000000 16 O 5.566530 4.879862 4.335066 4.335584 1.404237 17 O 7.037719 5.643328 3.158630 3.158899 1.406023 18 H 5.936740 5.614510 3.728592 1.798842 3.872358 19 H 4.764528 2.437013 1.798841 3.728589 3.872492 16 17 18 19 16 O 0.000000 17 O 2.637772 0.000000 18 H 4.655816 4.209934 0.000000 19 H 4.654887 4.209653 5.103057 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5441626 0.6032167 0.5940760 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0948619069 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000368 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119320532114E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.82D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.14D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.42D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.72D-09 Max=7.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000214408 -0.000004980 -0.000282223 2 6 0.000214554 0.000005159 -0.000282411 3 6 0.000099958 -0.000008056 -0.000105795 4 6 -0.000028630 0.000005168 0.000061245 5 6 -0.000028712 -0.000005192 0.000061328 6 6 0.000099735 0.000008108 -0.000105617 7 6 0.000324213 0.000008300 -0.000432273 8 6 0.000324686 -0.000008089 -0.000432730 9 1 0.000008966 -0.000000858 -0.000010318 10 1 -0.000013800 -0.000001206 0.000014339 11 1 -0.000013814 0.000001199 0.000014348 12 1 0.000008933 0.000000861 -0.000010293 13 1 0.000034925 0.000000702 -0.000044416 14 1 0.000034970 -0.000000678 -0.000044460 15 16 -0.000558810 0.000002655 0.000961045 16 8 -0.000757332 -0.000001626 0.000569976 17 8 -0.000019626 -0.000001483 0.000145657 18 1 0.000027720 -0.000000652 -0.000038731 19 1 0.000027658 0.000000666 -0.000038672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000961045 RMS 0.000231542 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 = 0.005119905 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.28249 # 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 0.836560 -0.744077 -0.880661 2 6 0 0.836559 0.744270 -0.880615 3 6 0 1.915047 1.416606 -0.135677 4 6 0 2.871278 0.729204 0.517547 5 6 0 2.871316 -0.729093 0.517451 6 6 0 1.915104 -1.416456 -0.135843 7 6 0 -0.096152 -1.471103 -1.518897 8 6 0 -0.096101 1.471334 -1.518885 9 1 0 1.901480 2.506766 -0.142261 10 1 0 3.668689 1.229113 1.065893 11 1 0 3.668762 -1.229034 1.065714 12 1 0 1.901588 -2.506617 -0.142565 13 1 0 -0.905728 -1.044569 -2.094915 14 1 0 -0.905629 1.044828 -2.094993 15 16 0 -2.016187 0.000211 0.706417 16 8 0 -1.679482 -0.000824 2.069720 17 8 0 -3.157764 -0.000156 -0.114369 18 1 0 -0.105390 2.551540 -1.524481 19 1 0 -0.105438 -2.551310 -1.524556 --------------------------------------------------------------------- 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 2.874999 2.438247 1.458297 0.000000 6 C 1.473128 2.527189 2.833062 2.438246 1.346700 7 C 1.343824 2.487013 3.781148 4.218305 3.674664 8 C 2.487013 1.343825 2.441511 3.674664 4.218306 9 H 3.499610 2.187605 1.090265 2.129691 3.441887 10 H 3.962764 3.470580 2.134053 1.089245 2.184299 11 H 3.470580 3.962765 3.393857 2.184300 1.089245 12 H 2.187606 3.499611 3.923252 3.441887 2.129691 13 H 2.144826 2.776696 4.225254 4.923110 4.603264 14 H 2.776690 2.144823 3.454468 4.603261 4.923105 15 S 3.348275 3.348201 4.262616 4.945141 4.945227 16 O 3.948118 3.948430 4.448991 4.863291 4.863093 17 O 4.134640 4.134721 5.266980 6.105787 6.105764 18 H 3.487530 2.137301 2.701670 4.043679 4.877788 19 H 2.137301 3.487531 4.664301 4.877787 4.043678 6 7 8 9 10 6 C 0.000000 7 C 2.441511 0.000000 8 C 3.781148 2.942437 0.000000 9 H 3.923251 4.659303 2.637716 0.000000 10 H 3.393856 5.305312 4.573116 2.493003 0.000000 11 H 2.134053 4.573116 5.305312 4.305658 2.458146 12 H 1.090266 2.637715 4.659304 5.013384 4.305658 13 H 3.454470 1.081269 2.705010 4.930037 6.007132 14 H 4.225248 2.705005 1.081269 3.718909 5.563231 15 S 4.262792 3.286841 3.286777 4.727705 5.827284 16 O 4.448547 4.188894 4.189562 4.899404 5.578830 17 O 5.266912 3.675576 3.675831 5.646361 7.035950 18 H 4.664301 4.022658 1.080261 2.437225 4.764717 19 H 2.701668 1.080262 4.022659 5.614499 5.936839 11 12 13 14 15 11 H 0.000000 12 H 2.493003 0.000000 13 H 5.563234 3.718909 0.000000 14 H 6.007127 4.930031 2.089398 0.000000 15 S 5.827417 4.727993 3.189380 3.189430 0.000000 16 O 5.578552 4.898700 4.362601 4.363149 1.404267 17 O 7.035922 5.646254 3.175694 3.176001 1.406019 18 H 5.936841 5.614500 3.727994 1.798901 3.890672 19 H 4.764714 2.437222 1.798900 3.727991 3.890818 16 17 18 19 16 O 0.000000 17 O 2.637340 0.000000 18 H 4.680877 4.220967 0.000000 19 H 4.679894 4.220629 5.102851 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5352142 0.6015340 0.5911096 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8075972809 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000370 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000069 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120344487200E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-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= 27 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 0.000206983 -0.000004931 -0.000270924 2 6 0.000207132 0.000005106 -0.000271124 3 6 0.000096831 -0.000007834 -0.000102460 4 6 -0.000025877 0.000004980 0.000055284 5 6 -0.000025959 -0.000005000 0.000055370 6 6 0.000096604 0.000007886 -0.000102279 7 6 0.000313010 0.000007980 -0.000413848 8 6 0.000313508 -0.000007779 -0.000414333 9 1 0.000008637 -0.000000831 -0.000009908 10 1 -0.000013102 -0.000001165 0.000013291 11 1 -0.000013114 0.000001159 0.000013299 12 1 0.000008604 0.000000834 -0.000009884 13 1 0.000033936 0.000000583 -0.000042534 14 1 0.000033983 -0.000000561 -0.000042581 15 16 -0.000542190 0.000002850 0.000930332 16 8 -0.000739547 -0.000001734 0.000548034 17 8 -0.000012810 -0.000001556 0.000138095 18 1 0.000026718 -0.000000604 -0.000036946 19 1 0.000026654 0.000000619 -0.000036883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930332 RMS 0.000223861 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 = 0.005291986 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.52679 # 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 0.841981 -0.744064 -0.887717 2 6 0 0.841984 0.744262 -0.887676 3 6 0 1.917488 1.416598 -0.138418 4 6 0 2.870799 0.729206 0.519068 5 6 0 2.870833 -0.729095 0.518973 6 6 0 1.917540 -1.416447 -0.138580 7 6 0 -0.088080 -1.471032 -1.529825 8 6 0 -0.088016 1.471269 -1.529826 9 1 0 1.904152 2.506756 -0.145362 10 1 0 3.665871 1.229104 1.070797 11 1 0 3.665940 -1.229028 1.070621 12 1 0 1.904249 -2.506606 -0.145657 13 1 0 -0.895851 -1.044179 -2.108116 14 1 0 -0.895737 1.044445 -2.108210 15 16 0 -2.021456 0.000241 0.715428 16 8 0 -1.693910 -0.000861 2.080995 17 8 0 -3.158262 -0.000188 -0.111949 18 1 0 -0.097170 2.551446 -1.535948 19 1 0 -0.097238 -2.551210 -1.536002 --------------------------------------------------------------------- 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 2.875008 2.468854 1.346699 0.000000 5 C 2.468855 2.875008 2.438243 1.458301 0.000000 6 C 1.473137 2.527177 2.833044 2.438242 1.346698 7 C 1.343800 2.486946 3.781101 4.218290 3.674672 8 C 2.486946 1.343800 2.441527 3.674672 4.218290 9 H 3.499590 2.187605 1.090262 2.129685 3.441882 10 H 3.962768 3.470594 2.134057 1.089240 2.184294 11 H 3.470594 3.962768 3.393847 2.184294 1.089240 12 H 2.187606 3.499591 3.923232 3.441882 2.129686 13 H 2.144645 2.776340 4.224927 4.922869 4.603128 14 H 2.776334 2.144642 3.454390 4.603125 4.922864 15 S 3.365016 3.364937 4.272049 4.950162 4.950254 16 O 3.974461 3.974792 4.469584 4.879465 4.879254 17 O 4.142114 4.142213 5.269841 6.105717 6.105683 18 H 3.487491 2.137331 2.701817 4.043821 4.877878 19 H 2.137331 3.487492 4.664318 4.877877 4.043819 6 7 8 9 10 6 C 0.000000 7 C 2.441527 0.000000 8 C 3.781101 2.942301 0.000000 9 H 3.923232 4.659241 2.637747 0.000000 10 H 3.393846 5.305291 4.573134 2.493009 0.000000 11 H 2.134056 4.573134 5.305292 4.305648 2.458133 12 H 1.090263 2.637746 4.659242 5.013362 4.305648 13 H 3.454392 1.081258 2.704532 4.929661 6.006881 14 H 4.224921 2.704527 1.081258 3.718939 5.563133 15 S 4.272238 3.308134 3.308063 4.736452 5.829415 16 O 4.469112 4.216410 4.217119 4.918420 5.591115 17 O 5.269750 3.687787 3.688085 5.649241 7.034120 18 H 4.664318 4.022493 1.080233 2.437420 4.764891 19 H 2.701816 1.080234 4.022495 5.614487 5.936933 11 12 13 14 15 11 H 0.000000 12 H 2.493009 0.000000 13 H 5.563136 3.718938 0.000000 14 H 6.006875 4.929655 2.088624 0.000000 15 S 5.829557 4.736761 3.214063 3.214115 0.000000 16 O 5.590818 4.917671 4.390224 4.390806 1.404301 17 O 7.034079 5.649096 3.192664 3.193013 1.406016 18 H 5.936934 5.614488 3.727437 1.798957 3.908992 19 H 4.764888 2.437417 1.798956 3.727433 3.909150 16 17 18 19 16 O 0.000000 17 O 2.636917 0.000000 18 H 4.705967 4.231890 0.000000 19 H 4.704924 4.231490 5.102656 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5264501 0.5998258 0.5881517 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5223657349 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000372 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000068 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121333043237E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-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= 26 RMS=3.34D-08 Max=2.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.61D-09 Max=6.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000199867 -0.000004877 -0.000260211 2 6 0.000200015 0.000005049 -0.000260413 3 6 0.000093877 -0.000007633 -0.000099344 4 6 -0.000023450 0.000004833 0.000049864 5 6 -0.000023529 -0.000004849 0.000049949 6 6 0.000093645 0.000007682 -0.000099152 7 6 0.000302113 0.000007698 -0.000396244 8 6 0.000302645 -0.000007508 -0.000396768 9 1 0.000008338 -0.000000807 -0.000009541 10 1 -0.000012465 -0.000001130 0.000012325 11 1 -0.000012477 0.000001125 0.000012333 12 1 0.000008304 0.000000810 -0.000009516 13 1 0.000032946 0.000000486 -0.000040717 14 1 0.000032993 -0.000000465 -0.000040762 15 16 -0.000525728 0.000003058 0.000900692 16 8 -0.000722233 -0.000001850 0.000526755 17 8 -0.000006280 -0.000001637 0.000131194 18 1 0.000025743 -0.000000568 -0.000035256 19 1 0.000025675 0.000000581 -0.000035189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900692 RMS 0.000216459 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 = 0.005491780 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.77109 # 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 0.847406 -0.744051 -0.894735 2 6 0 0.847414 0.744252 -0.894699 3 6 0 1.919943 1.416589 -0.141173 4 6 0 2.870360 0.729207 0.520497 5 6 0 2.870392 -0.729097 0.520405 6 6 0 1.919988 -1.416437 -0.141328 7 6 0 -0.080016 -1.470965 -1.540662 8 6 0 -0.079938 1.471207 -1.540679 9 1 0 1.906828 2.506746 -0.148456 10 1 0 3.663113 1.229096 1.075552 11 1 0 3.663178 -1.229023 1.075379 12 1 0 1.906915 -2.506593 -0.148743 13 1 0 -0.885957 -1.043812 -2.121264 14 1 0 -0.885828 1.044085 -2.121374 15 16 0 -2.026738 0.000274 0.724457 16 8 0 -1.708497 -0.000901 2.092259 17 8 0 -3.158658 -0.000223 -0.109595 18 1 0 -0.088968 2.551357 -1.547284 19 1 0 -0.089058 -2.551115 -1.547314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488303 0.000000 3 C 2.527164 1.473145 0.000000 4 C 2.875015 2.468869 1.346698 0.000000 5 C 2.468870 2.875016 2.438239 1.458304 0.000000 6 C 1.473145 2.527164 2.833026 2.438238 1.346697 7 C 1.343777 2.486882 3.781055 4.218276 3.674680 8 C 2.486881 1.343777 2.441542 3.674680 4.218276 9 H 3.499569 2.187606 1.090260 2.129680 3.441876 10 H 3.962770 3.470608 2.134060 1.089235 2.184288 11 H 3.470608 3.962770 3.393837 2.184289 1.089235 12 H 2.187606 3.499570 3.923212 3.441876 2.129681 13 H 2.144476 2.776006 4.224619 4.922643 4.603001 14 H 2.775999 2.144472 3.454317 4.602997 4.922637 15 S 3.381790 3.381704 4.281536 4.955251 4.955351 16 O 4.000880 4.001231 4.490331 4.895858 4.895633 17 O 4.149490 4.149608 5.272621 6.105582 6.105538 18 H 3.487453 2.137359 2.701956 4.043954 4.877963 19 H 2.137359 3.487454 4.664332 4.877961 4.043953 6 7 8 9 10 6 C 0.000000 7 C 2.441541 0.000000 8 C 3.781055 2.942172 0.000000 9 H 3.923211 4.659181 2.637776 0.000000 10 H 3.393836 5.305273 4.573151 2.493014 0.000000 11 H 2.134060 4.573151 5.305273 4.305637 2.458119 12 H 1.090260 2.637775 4.659181 5.013339 4.305637 13 H 3.454319 1.081249 2.704083 4.929308 6.006644 14 H 4.224613 2.704077 1.081249 3.718966 5.563041 15 S 4.281740 3.329419 3.329341 4.745242 5.831610 16 O 4.489829 4.243955 4.244708 4.937577 5.603640 17 O 5.272505 3.699874 3.700219 5.652039 7.032237 18 H 4.664333 4.022337 1.080207 2.437603 4.765055 19 H 2.701954 1.080209 4.022338 5.614474 5.937020 11 12 13 14 15 11 H 0.000000 12 H 2.493015 0.000000 13 H 5.563044 3.718965 0.000000 14 H 6.006638 4.929300 2.087897 0.000000 15 S 5.831763 4.745575 3.238769 3.238822 0.000000 16 O 5.603323 4.936779 4.417919 4.418538 1.404336 17 O 7.032180 5.651854 3.209526 3.209920 1.406017 18 H 5.937022 5.614474 3.726913 1.799009 3.927312 19 H 4.765052 2.437599 1.799008 3.726909 3.927484 16 17 18 19 16 O 0.000000 17 O 2.636498 0.000000 18 H 4.731084 4.242700 0.000000 19 H 4.729975 4.242232 5.102472 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5178694 0.5980930 0.5852034 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2392404135 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000373 0.000000 -0.000496 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122287391220E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.73D-05 Max=8.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.78D-06 Max=5.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.69D-07 Max=6.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.05D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.29D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.56D-09 Max=6.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000192939 -0.000004811 -0.000249881 2 6 0.000193096 0.000004981 -0.000250102 3 6 0.000091046 -0.000007436 -0.000096390 4 6 -0.000021266 0.000004671 0.000044871 5 6 -0.000021348 -0.000004684 0.000044962 6 6 0.000090811 0.000007484 -0.000096196 7 6 0.000291388 0.000007460 -0.000379258 8 6 0.000291944 -0.000007280 -0.000379810 9 1 0.000008056 -0.000000787 -0.000009202 10 1 -0.000011875 -0.000001096 0.000011425 11 1 -0.000011888 0.000001092 0.000011434 12 1 0.000008021 0.000000790 -0.000009175 13 1 0.000031939 0.000000401 -0.000038936 14 1 0.000031991 -0.000000382 -0.000038987 15 16 -0.000509326 0.000003271 0.000871828 16 8 -0.000705164 -0.000001968 0.000505875 17 8 0.000000110 -0.000001720 0.000124777 18 1 0.000024798 -0.000000535 -0.000033653 19 1 0.000024727 0.000000548 -0.000033583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871828 RMS 0.000209248 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 = 0.005717242 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.01540 # 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 0.852834 -0.744037 -0.901715 2 6 0 0.852848 0.744242 -0.901685 3 6 0 1.922411 1.416581 -0.143942 4 6 0 2.869960 0.729208 0.521837 5 6 0 2.869989 -0.729098 0.521748 6 6 0 1.922451 -1.416426 -0.144092 7 6 0 -0.071963 -1.470899 -1.551409 8 6 0 -0.071871 1.471148 -1.551443 9 1 0 1.909511 2.506735 -0.151551 10 1 0 3.660411 1.229089 1.080163 11 1 0 3.660473 -1.229018 1.079993 12 1 0 1.909587 -2.506581 -0.151828 13 1 0 -0.876055 -1.043465 -2.134346 14 1 0 -0.875910 1.043745 -2.134475 15 16 0 -2.032030 0.000310 0.733503 16 8 0 -1.723246 -0.000945 2.103510 17 8 0 -3.158945 -0.000261 -0.107305 18 1 0 -0.080786 2.551271 -1.558493 19 1 0 -0.080899 -2.551024 -1.558498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488280 0.000000 3 C 2.527150 1.473153 0.000000 4 C 2.875022 2.468883 1.346697 0.000000 5 C 2.468884 2.875023 2.438234 1.458306 0.000000 6 C 1.473153 2.527150 2.833007 2.438233 1.346697 7 C 1.343756 2.486819 3.781010 4.218262 3.674688 8 C 2.486819 1.343756 2.441556 3.674688 4.218263 9 H 3.499547 2.187606 1.090257 2.129675 3.441870 10 H 3.962772 3.470621 2.134064 1.089230 2.184283 11 H 3.470621 3.962772 3.393828 2.184283 1.089230 12 H 2.187606 3.499548 3.923191 3.441870 2.129676 13 H 2.144316 2.775690 4.224328 4.922429 4.602881 14 H 2.775683 2.144312 3.454248 4.602876 4.922423 15 S 3.398592 3.398499 4.291077 4.960403 4.960511 16 O 4.027375 4.027749 4.511234 4.912469 4.912229 17 O 4.156760 4.156899 5.275316 6.105378 6.105322 18 H 3.487414 2.137386 2.702087 4.044081 4.878042 19 H 2.137386 3.487415 4.664344 4.878041 4.044079 6 7 8 9 10 6 C 0.000000 7 C 2.441556 0.000000 8 C 3.781010 2.942047 0.000000 9 H 3.923190 4.659122 2.637804 0.000000 10 H 3.393826 5.305255 4.573168 2.493020 0.000000 11 H 2.134064 4.573168 5.305255 4.305626 2.458106 12 H 1.090258 2.637803 4.659123 5.013316 4.305626 13 H 3.454250 1.081240 2.703658 4.928973 6.006421 14 H 4.224321 2.703652 1.081240 3.718991 5.562954 15 S 4.291297 3.350692 3.350606 4.754076 5.833863 16 O 4.510699 4.271525 4.272326 4.956882 5.616403 17 O 5.275174 3.711828 3.712224 5.654753 7.030291 18 H 4.664344 4.022186 1.080183 2.437776 4.765210 19 H 2.702085 1.080184 4.022188 5.614459 5.937102 11 12 13 14 15 11 H 0.000000 12 H 2.493020 0.000000 13 H 5.562957 3.718990 0.000000 14 H 6.006415 4.928965 2.087210 0.000000 15 S 5.834029 4.754436 3.263480 3.263536 0.000000 16 O 5.616064 4.956031 4.445672 4.446332 1.404375 17 O 7.030219 5.654524 3.226260 3.226704 1.406021 18 H 5.937104 5.614460 3.726417 1.799059 3.945630 19 H 4.765207 2.437772 1.799057 3.726413 3.945818 16 17 18 19 16 O 0.000000 17 O 2.636083 0.000000 18 H 4.756232 4.253390 0.000000 19 H 4.755050 4.252848 5.102295 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5094716 0.5963364 0.5822657 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9582955015 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000375 0.000000 -0.000494 Rot= 1.000000 0.000000 0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123208322873E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.69D-05 Max=8.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.76D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.65D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.23D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.50D-09 Max=6.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000186126 -0.000004722 -0.000239837 2 6 0.000186291 0.000004890 -0.000240072 3 6 0.000088291 -0.000007248 -0.000093537 4 6 -0.000019271 0.000004529 0.000040224 5 6 -0.000019353 -0.000004538 0.000040316 6 6 0.000088051 0.000007295 -0.000093334 7 6 0.000280736 0.000007229 -0.000362706 8 6 0.000281320 -0.000007060 -0.000363287 9 1 0.000007787 -0.000000766 -0.000008886 10 1 -0.000011320 -0.000001067 0.000010576 11 1 -0.000011332 0.000001063 0.000010586 12 1 0.000007752 0.000000769 -0.000008859 13 1 0.000030911 0.000000331 -0.000037188 14 1 0.000030966 -0.000000313 -0.000037242 15 16 -0.000492833 0.000003497 0.000843414 16 8 -0.000688150 -0.000002093 0.000485304 17 8 0.000006383 -0.000001810 0.000118664 18 1 0.000023860 -0.000000509 -0.000032105 19 1 0.000023785 0.000000521 -0.000032031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843414 RMS 0.000202154 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 = 0.005961360 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.25970 # 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 0.858263 -0.744023 -0.908659 2 6 0 0.858284 0.744232 -0.908636 3 6 0 1.924895 1.416572 -0.146729 4 6 0 2.869598 0.729208 0.523092 5 6 0 2.869624 -0.729100 0.523005 6 6 0 1.924927 -1.416416 -0.146872 7 6 0 -0.063927 -1.470836 -1.562063 8 6 0 -0.063817 1.471090 -1.562115 9 1 0 1.912205 2.506724 -0.154652 10 1 0 3.657764 1.229081 1.084635 11 1 0 3.657822 -1.229012 1.084469 12 1 0 1.912269 -2.506568 -0.154918 13 1 0 -0.866155 -1.043135 -2.147352 14 1 0 -0.865992 1.043422 -2.147502 15 16 0 -2.037329 0.000351 0.742566 16 8 0 -1.738160 -0.000993 2.114747 17 8 0 -3.159117 -0.000303 -0.105081 18 1 0 -0.072627 2.551188 -1.569578 19 1 0 -0.072766 -2.550935 -1.569555 --------------------------------------------------------------------- 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 2.875028 2.468897 1.346697 0.000000 5 C 2.468898 2.875029 2.438229 1.458308 0.000000 6 C 1.473161 2.527135 2.832988 2.438228 1.346696 7 C 1.343736 2.486758 3.780966 4.218249 3.674697 8 C 2.486757 1.343736 2.441571 3.674697 4.218250 9 H 3.499525 2.187606 1.090254 2.129671 3.441863 10 H 3.962773 3.470634 2.134068 1.089225 2.184277 11 H 3.470634 3.962773 3.393818 2.184278 1.089225 12 H 2.187606 3.499526 3.923169 3.441864 2.129672 13 H 2.144166 2.775390 4.224052 4.922227 4.602767 14 H 2.775382 2.144162 3.454183 4.602763 4.922221 15 S 3.415420 3.415318 4.300668 4.965615 4.965732 16 O 4.053947 4.054346 4.532299 4.929299 4.929042 17 O 4.163917 4.164077 5.277921 6.105095 6.105027 18 H 3.487375 2.137412 2.702212 4.044201 4.878118 19 H 2.137412 3.487377 4.664354 4.878116 4.044199 6 7 8 9 10 6 C 0.000000 7 C 2.441570 0.000000 8 C 3.780966 2.941926 0.000000 9 H 3.923168 4.659064 2.637831 0.000000 10 H 3.393817 5.305237 4.573185 2.493026 0.000000 11 H 2.134067 4.573184 5.305238 4.305615 2.458094 12 H 1.090255 2.637830 4.659065 5.013292 4.305615 13 H 3.454185 1.081232 2.703253 4.928655 6.006210 14 H 4.224044 2.703246 1.081231 3.719016 5.562872 15 S 4.300907 3.371946 3.371851 4.762953 5.836170 16 O 4.531727 4.299118 4.299972 4.976342 5.629406 17 O 5.277749 3.723636 3.724087 5.657380 7.028277 18 H 4.664354 4.022040 1.080160 2.437940 4.765358 19 H 2.702210 1.080161 4.022042 5.614443 5.937180 11 12 13 14 15 11 H 0.000000 12 H 2.493026 0.000000 13 H 5.562875 3.719015 0.000000 14 H 6.006203 4.928646 2.086557 0.000000 15 S 5.836349 4.763344 3.288181 3.288239 0.000000 16 O 5.629043 4.975431 4.473470 4.474175 1.404416 17 O 7.028187 5.657103 3.242845 3.243342 1.406028 18 H 5.937182 5.614443 3.725945 1.799106 3.963942 19 H 4.765355 2.437936 1.799104 3.725940 3.964148 16 17 18 19 16 O 0.000000 17 O 2.635670 0.000000 18 H 4.781410 4.263951 0.000000 19 H 4.780148 4.263329 5.102123 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5012563 0.5945570 0.5793394 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6796010709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000375 0.000000 -0.000493 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124096316136E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.61D-07 Max=6.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.16D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.44D-09 Max=6.67D-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 0.000179346 -0.000004659 -0.000229979 2 6 0.000179514 0.000004827 -0.000230227 3 6 0.000085585 -0.000007071 -0.000090733 4 6 -0.000017414 0.000004427 0.000035835 5 6 -0.000017496 -0.000004433 0.000035930 6 6 0.000085340 0.000007117 -0.000090521 7 6 0.000270082 0.000007019 -0.000346439 8 6 0.000270698 -0.000006861 -0.000347055 9 1 0.000007532 -0.000000747 -0.000008585 10 1 -0.000010789 -0.000001038 0.000009769 11 1 -0.000010801 0.000001034 0.000009778 12 1 0.000007494 0.000000750 -0.000008554 13 1 0.000029859 0.000000271 -0.000035462 14 1 0.000029917 -0.000000253 -0.000035518 15 16 -0.000476231 0.000003728 0.000815284 16 8 -0.000671049 -0.000002223 0.000464847 17 8 0.000012647 -0.000001900 0.000112747 18 1 0.000022922 -0.000000489 -0.000030599 19 1 0.000022842 0.000000499 -0.000030518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815284 RMS 0.000195123 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 = 0.006242348 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.50400 # 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 0.863693 -0.744008 -0.915566 2 6 0 0.863720 0.744222 -0.915549 3 6 0 1.927394 1.416563 -0.149535 4 6 0 2.869273 0.729209 0.524260 5 6 0 2.869296 -0.729101 0.524176 6 6 0 1.927419 -1.416406 -0.149672 7 6 0 -0.055910 -1.470773 -1.572621 8 6 0 -0.055782 1.471033 -1.572694 9 1 0 1.914911 2.506712 -0.157762 10 1 0 3.655172 1.229074 1.088970 11 1 0 3.655225 -1.229007 1.088807 12 1 0 1.914963 -2.506555 -0.158017 13 1 0 -0.856267 -1.042820 -2.160270 14 1 0 -0.856083 1.043114 -2.160442 15 16 0 -2.042632 0.000396 0.751647 16 8 0 -1.753244 -0.001047 2.125968 17 8 0 -3.159166 -0.000348 -0.102924 18 1 0 -0.064495 2.551108 -1.580541 19 1 0 -0.064662 -2.550849 -1.580486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488230 0.000000 3 C 2.527120 1.473168 0.000000 4 C 2.875034 2.468911 1.346697 0.000000 5 C 2.468911 2.875034 2.438224 1.458309 0.000000 6 C 1.473168 2.527120 2.832969 2.438223 1.346696 7 C 1.343718 2.486698 3.780923 4.218237 3.674706 8 C 2.486697 1.343718 2.441585 3.674707 4.218238 9 H 3.499502 2.187605 1.090252 2.129667 3.441857 10 H 3.962773 3.470646 2.134072 1.089220 2.184271 11 H 3.470646 3.962774 3.393808 2.184272 1.089219 12 H 2.187606 3.499502 3.923147 3.441857 2.129668 13 H 2.144024 2.775104 4.223788 4.922035 4.602661 14 H 2.775095 2.144019 3.454122 4.602656 4.922029 15 S 3.432268 3.432157 4.310309 4.970883 4.971010 16 O 4.080599 4.081024 4.553530 4.946353 4.946077 17 O 4.170949 4.171133 5.280426 6.104726 6.104645 18 H 3.487336 2.137436 2.702331 4.044317 4.878189 19 H 2.137437 3.487338 4.664362 4.878187 4.044315 6 7 8 9 10 6 C 0.000000 7 C 2.441584 0.000000 8 C 3.780924 2.941807 0.000000 9 H 3.923146 4.659008 2.637858 0.000000 10 H 3.393807 5.305221 4.573202 2.493032 0.000000 11 H 2.134071 4.573201 5.305222 4.305604 2.458081 12 H 1.090253 2.637857 4.659008 5.013268 4.305604 13 H 3.454125 1.081224 2.702865 4.928351 6.006008 14 H 4.223780 2.702858 1.081224 3.719040 5.562794 15 S 4.310569 3.393173 3.393067 4.771875 5.838527 16 O 4.552918 4.326731 4.327644 4.995963 5.642653 17 O 5.280223 3.735285 3.735796 5.659913 7.026186 18 H 4.664362 4.021898 1.080138 2.438097 4.765499 19 H 2.702329 1.080140 4.021900 5.614426 5.937253 11 12 13 14 15 11 H 0.000000 12 H 2.493033 0.000000 13 H 5.562798 3.719039 0.000000 14 H 6.006001 4.928342 2.085934 0.000000 15 S 5.838723 4.772300 3.312857 3.312917 0.000000 16 O 5.642263 4.994988 4.501299 4.502053 1.404460 17 O 7.026076 5.659584 3.259258 3.259813 1.406037 18 H 5.937255 5.614426 3.725494 1.799151 3.982243 19 H 4.765496 2.438093 1.799149 3.725488 3.982469 16 17 18 19 16 O 0.000000 17 O 2.635257 0.000000 18 H 4.806618 4.274373 0.000000 19 H 4.805269 4.273663 5.101957 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4932234 0.5927552 0.5764255 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4032288502 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000376 0.000000 -0.000491 Rot= 1.000000 0.000000 0.000064 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124951612813E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.62D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=5.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.56D-07 Max=6.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.08D-08 Max=2.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.38D-09 Max=6.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172567 -0.000004557 -0.000220215 2 6 0.000172742 0.000004726 -0.000220472 3 6 0.000082880 -0.000006897 -0.000087949 4 6 -0.000015634 0.000004310 0.000031660 5 6 -0.000015718 -0.000004312 0.000031762 6 6 0.000082634 0.000006940 -0.000087728 7 6 0.000259344 0.000006801 -0.000330351 8 6 0.000260003 -0.000006652 -0.000331016 9 1 0.000007281 -0.000000729 -0.000008297 10 1 -0.000010270 -0.000001012 0.000008990 11 1 -0.000010282 0.000001007 0.000008997 12 1 0.000007244 0.000000730 -0.000008267 13 1 0.000028773 0.000000219 -0.000033749 14 1 0.000028835 -0.000000202 -0.000033809 15 16 -0.000459487 0.000003980 0.000787277 16 8 -0.000653760 -0.000002365 0.000444403 17 8 0.000018949 -0.000002001 0.000106945 18 1 0.000021993 -0.000000468 -0.000029135 19 1 0.000021906 0.000000479 -0.000029048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787277 RMS 0.000188114 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 = 0.006552846 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.74830 # 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 0.869121 -0.743994 -0.922435 2 6 0 0.869155 0.744211 -0.922426 3 6 0 1.929910 1.416554 -0.152362 4 6 0 2.868986 0.729209 0.525343 5 6 0 2.869006 -0.729101 0.525261 6 6 0 1.929927 -1.416395 -0.152492 7 6 0 -0.047918 -1.470712 -1.583080 8 6 0 -0.047770 1.470978 -1.583176 9 1 0 1.917630 2.506701 -0.160886 10 1 0 3.652636 1.229066 1.093166 11 1 0 3.652685 -1.229002 1.093006 12 1 0 1.917669 -2.506542 -0.161128 13 1 0 -0.846400 -1.042518 -2.173087 14 1 0 -0.846194 1.042818 -2.173286 15 16 0 -2.047936 0.000446 0.760747 16 8 0 -1.768506 -0.001106 2.137175 17 8 0 -3.159081 -0.000397 -0.100841 18 1 0 -0.056394 2.551029 -1.591381 19 1 0 -0.056592 -2.550765 -1.591292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488205 0.000000 3 C 2.527103 1.473175 0.000000 4 C 2.875038 2.468923 1.346697 0.000000 5 C 2.468924 2.875039 2.438219 1.458310 0.000000 6 C 1.473175 2.527104 2.832949 2.438218 1.346697 7 C 1.343701 2.486638 3.780881 4.218226 3.674716 8 C 2.486638 1.343701 2.441599 3.674716 4.218227 9 H 3.499478 2.187605 1.090249 2.129663 3.441850 10 H 3.962773 3.470657 2.134076 1.089214 2.184265 11 H 3.470657 3.962774 3.393798 2.184266 1.089214 12 H 2.187606 3.499479 3.923126 3.441850 2.129664 13 H 2.143889 2.774830 4.223536 4.921853 4.602560 14 H 2.774821 2.143884 3.454064 4.602555 4.921846 15 S 3.449132 3.449012 4.319999 4.976207 4.976346 16 O 4.107331 4.107787 4.574934 4.963638 4.963343 17 O 4.177842 4.178053 5.282824 6.104263 6.104166 18 H 3.487297 2.137460 2.702445 4.044428 4.878257 19 H 2.137460 3.487299 4.664368 4.878256 4.044426 6 7 8 9 10 6 C 0.000000 7 C 2.441599 0.000000 8 C 3.780881 2.941689 0.000000 9 H 3.923124 4.658952 2.637884 0.000000 10 H 3.393797 5.305205 4.573219 2.493039 0.000000 11 H 2.134075 4.573218 5.305206 4.305594 2.458069 12 H 1.090251 2.637883 4.658952 5.013244 4.305594 13 H 3.454067 1.081218 2.702492 4.928060 6.005816 14 H 4.223527 2.702484 1.081217 3.719063 5.562721 15 S 4.320282 3.414367 3.414250 4.780841 5.840936 16 O 4.574279 4.354361 4.355339 5.015753 5.656153 17 O 5.282586 3.746757 3.747335 5.662344 7.024010 18 H 4.664368 4.021758 1.080117 2.438248 4.765635 19 H 2.702443 1.080119 4.021760 5.614408 5.937324 11 12 13 14 15 11 H 0.000000 12 H 2.493039 0.000000 13 H 5.562725 3.719062 0.000000 14 H 6.005809 4.928050 2.085336 0.000000 15 S 5.841149 4.781304 3.337490 3.337554 0.000000 16 O 5.655734 5.014708 4.529147 4.529956 1.404506 17 O 7.023880 5.661960 3.275471 3.276091 1.406050 18 H 5.937326 5.614408 3.725060 1.799194 4.000528 19 H 4.765632 2.438243 1.799192 3.725054 4.000776 16 17 18 19 16 O 0.000000 17 O 2.634845 0.000000 18 H 4.831858 4.284642 0.000000 19 H 4.830411 4.283836 5.101794 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4853734 0.5909318 0.5735247 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1292523482 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000377 0.000000 -0.000490 Rot= 1.000000 0.000000 0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125774288136E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-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=7.30D-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 0.000165719 -0.000004465 -0.000210476 2 6 0.000165903 0.000004635 -0.000210759 3 6 0.000080203 -0.000006716 -0.000085186 4 6 -0.000013911 0.000004202 0.000027663 5 6 -0.000013993 -0.000004202 0.000027766 6 6 0.000079945 0.000006760 -0.000084956 7 6 0.000248519 0.000006585 -0.000314402 8 6 0.000249215 -0.000006447 -0.000315104 9 1 0.000007030 -0.000000710 -0.000008007 10 1 -0.000009758 -0.000000983 0.000008238 11 1 -0.000009769 0.000000980 0.000008247 12 1 0.000006992 0.000000712 -0.000007976 13 1 0.000027656 0.000000171 -0.000032047 14 1 0.000027724 -0.000000155 -0.000032110 15 16 -0.000442579 0.000004237 0.000759256 16 8 -0.000636219 -0.000002510 0.000423897 17 8 0.000025311 -0.000002103 0.000101229 18 1 0.000021050 -0.000000451 -0.000027681 19 1 0.000020961 0.000000460 -0.000027591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759256 RMS 0.000181102 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 = 0.006903476 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.99261 # 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 0.874545 -0.743979 -0.929264 2 6 0 0.874587 0.744200 -0.929263 3 6 0 1.932443 1.416545 -0.155213 4 6 0 2.868740 0.729209 0.526336 5 6 0 2.868757 -0.729102 0.526258 6 6 0 1.932452 -1.416384 -0.155334 7 6 0 -0.039956 -1.470651 -1.593436 8 6 0 -0.039786 1.470923 -1.593558 9 1 0 1.920366 2.506690 -0.164025 10 1 0 3.650160 1.229059 1.097222 11 1 0 3.650205 -1.228997 1.097065 12 1 0 1.920390 -2.506529 -0.164255 13 1 0 -0.836564 -1.042227 -2.185793 14 1 0 -0.836334 1.042534 -2.186020 15 16 0 -2.053240 0.000501 0.769866 16 8 0 -1.783954 -0.001172 2.148364 17 8 0 -3.158850 -0.000451 -0.098836 18 1 0 -0.048327 2.550953 -1.602098 19 1 0 -0.048559 -2.550682 -1.601970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488178 0.000000 3 C 2.527087 1.473181 0.000000 4 C 2.875042 2.468936 1.346697 0.000000 5 C 2.468936 2.875043 2.438214 1.458311 0.000000 6 C 1.473181 2.527087 2.832930 2.438213 1.346697 7 C 1.343685 2.486580 3.780839 4.218215 3.674726 8 C 2.486579 1.343685 2.441614 3.674726 4.218216 9 H 3.499454 2.187604 1.090247 2.129660 3.441843 10 H 3.962772 3.470668 2.134080 1.089209 2.184258 11 H 3.470668 3.962773 3.393789 2.184260 1.089209 12 H 2.187605 3.499455 3.923104 3.441844 2.129661 13 H 2.143762 2.774568 4.223295 4.921678 4.602464 14 H 2.774558 2.143756 3.454010 4.602459 4.921671 15 S 3.466009 3.465877 4.329737 4.981588 4.981739 16 O 4.134147 4.134635 4.596520 4.981164 4.980847 17 O 4.184581 4.184822 5.285104 6.103695 6.103583 18 H 3.487258 2.137483 2.702555 4.044535 4.878323 19 H 2.137483 3.487260 4.664373 4.878321 4.044533 6 7 8 9 10 6 C 0.000000 7 C 2.441613 0.000000 8 C 3.780840 2.941574 0.000000 9 H 3.923103 4.658896 2.637910 0.000000 10 H 3.393787 5.305189 4.573236 2.493045 0.000000 11 H 2.134079 4.573235 5.305191 4.305584 2.458056 12 H 1.090248 2.637908 4.658897 5.013219 4.305583 13 H 3.454013 1.081212 2.702132 4.927780 6.005632 14 H 4.223285 2.702123 1.081211 3.719087 5.562652 15 S 4.330046 3.435520 3.435391 4.789852 5.843397 16 O 4.595816 4.382005 4.383054 5.035722 5.669918 17 O 5.284829 3.758034 3.758683 5.664666 7.021743 18 H 4.664373 4.021621 1.080097 2.438393 4.765767 19 H 2.702553 1.080099 4.021623 5.614389 5.937391 11 12 13 14 15 11 H 0.000000 12 H 2.493045 0.000000 13 H 5.562656 3.719086 0.000000 14 H 6.005625 4.927770 2.084761 0.000000 15 S 5.843630 4.790357 3.362068 3.362135 0.000000 16 O 5.669468 5.034599 4.557001 4.557871 1.404555 17 O 7.021590 5.664220 3.291458 3.292148 1.406064 18 H 5.937393 5.614389 3.724642 1.799235 4.018792 19 H 4.765763 2.438388 1.799233 3.724635 4.019065 16 17 18 19 16 O 0.000000 17 O 2.634435 0.000000 18 H 4.857129 4.294743 0.000000 19 H 4.855575 4.293833 5.101635 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4777070 0.5890872 0.5706378 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8577465269 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000377 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126564311183E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.67D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.47D-07 Max=6.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.82D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.21D-09 Max=6.38D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000158802 -0.000004360 -0.000200745 2 6 0.000158996 0.000004532 -0.000201056 3 6 0.000077516 -0.000006536 -0.000082405 4 6 -0.000012208 0.000004098 0.000023814 5 6 -0.000012290 -0.000004093 0.000023921 6 6 0.000077245 0.000006577 -0.000082165 7 6 0.000237571 0.000006362 -0.000298531 8 6 0.000238301 -0.000006233 -0.000299266 9 1 0.000006782 -0.000000691 -0.000007721 10 1 -0.000009245 -0.000000955 0.000007505 11 1 -0.000009256 0.000000953 0.000007514 12 1 0.000006744 0.000000694 -0.000007690 13 1 0.000026509 0.000000127 -0.000030354 14 1 0.000026583 -0.000000112 -0.000030421 15 16 -0.000425534 0.000004506 0.000731170 16 8 -0.000618371 -0.000002662 0.000403267 17 8 0.000031745 -0.000002212 0.000095561 18 1 0.000020100 -0.000000435 -0.000026245 19 1 0.000020010 0.000000442 -0.000026151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731170 RMS 0.000174070 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 = 0.007301206 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.23691 # 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 0.879962 -0.743963 -0.936050 2 6 0 0.880013 0.744189 -0.936059 3 6 0 1.934995 1.416537 -0.158088 4 6 0 2.868538 0.729209 0.527239 5 6 0 2.868552 -0.729102 0.527164 6 6 0 1.934995 -1.416374 -0.158200 7 6 0 -0.032029 -1.470591 -1.603683 8 6 0 -0.031835 1.470869 -1.603832 9 1 0 1.923119 2.506679 -0.167184 10 1 0 3.647750 1.229052 1.101131 11 1 0 3.647789 -1.228992 1.100979 12 1 0 1.923128 -2.506516 -0.167399 13 1 0 -0.826771 -1.041946 -2.198374 14 1 0 -0.826513 1.042260 -2.198633 15 16 0 -2.058541 0.000562 0.779006 16 8 0 -1.799597 -0.001244 2.159536 17 8 0 -3.158461 -0.000511 -0.096917 18 1 0 -0.040300 2.550878 -1.612687 19 1 0 -0.040569 -2.550602 -1.612518 --------------------------------------------------------------------- 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 2.875046 2.468947 1.346698 0.000000 5 C 2.468948 2.875047 2.438209 1.458311 0.000000 6 C 1.473187 2.527070 2.832910 2.438208 1.346698 7 C 1.343670 2.486522 3.780798 4.218204 3.674736 8 C 2.486521 1.343671 2.441629 3.674737 4.218206 9 H 3.499429 2.187604 1.090245 2.129657 3.441837 10 H 3.962770 3.470678 2.134083 1.089204 2.184252 11 H 3.470678 3.962771 3.393779 2.184253 1.089204 12 H 2.187605 3.499430 3.923082 3.441837 2.129658 13 H 2.143640 2.774316 4.223063 4.921511 4.602373 14 H 2.774305 2.143635 3.453959 4.602367 4.921503 15 S 3.482892 3.482748 4.339523 4.987026 4.987192 16 O 4.161048 4.161573 4.618296 4.998944 4.998602 17 O 4.191149 4.191421 5.287255 6.103014 6.102885 18 H 3.487219 2.137504 2.702661 4.044638 4.878386 19 H 2.137505 3.487221 4.664376 4.878383 4.044636 6 7 8 9 10 6 C 0.000000 7 C 2.441627 0.000000 8 C 3.780799 2.941459 0.000000 9 H 3.923081 4.658842 2.637936 0.000000 10 H 3.393777 5.305174 4.573254 2.493051 0.000000 11 H 2.134083 4.573252 5.305176 4.305573 2.458044 12 H 1.090246 2.637934 4.658843 5.013195 4.305573 13 H 3.453962 1.081207 2.701785 4.927511 6.005456 14 H 4.223052 2.701775 1.081206 3.719111 5.562586 15 S 4.339861 3.456624 3.456481 4.798907 5.845914 16 O 4.617539 4.409659 4.410786 5.055879 5.683963 17 O 5.286939 3.769092 3.769820 5.666868 7.019377 18 H 4.664376 4.021487 1.080079 2.438534 4.765894 19 H 2.702659 1.080081 4.021489 5.614369 5.937455 11 12 13 14 15 11 H 0.000000 12 H 2.493052 0.000000 13 H 5.562590 3.719109 0.000000 14 H 6.005448 4.927500 2.084206 0.000000 15 S 5.846168 4.799460 3.386573 3.386644 0.000000 16 O 5.683478 5.054671 4.584848 4.585785 1.404606 17 O 7.019200 5.666355 3.307188 3.307954 1.406081 18 H 5.937457 5.614369 3.724238 1.799275 4.037029 19 H 4.765890 2.438528 1.799273 3.724231 4.037330 16 17 18 19 16 O 0.000000 17 O 2.634025 0.000000 18 H 4.882429 4.304657 0.000000 19 H 4.880757 4.303633 5.101479 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4702256 0.5872217 0.5677657 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5887909259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000377 0.000000 -0.000486 Rot= 1.000000 0.000000 0.000060 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127321598029E-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=6.49D-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 0.000151831 -0.000004247 -0.000191038 2 6 0.000152026 0.000004413 -0.000191345 3 6 0.000074775 -0.000006341 -0.000079561 4 6 -0.000010478 0.000003973 0.000020071 5 6 -0.000010566 -0.000003965 0.000020186 6 6 0.000074506 0.000006385 -0.000079310 7 6 0.000226469 0.000006129 -0.000282683 8 6 0.000227249 -0.000006010 -0.000283472 9 1 0.000006538 -0.000000672 -0.000007444 10 1 -0.000008728 -0.000000926 0.000006788 11 1 -0.000008739 0.000000925 0.000006799 12 1 0.000006498 0.000000674 -0.000007410 13 1 0.000025334 0.000000091 -0.000028670 14 1 0.000025409 -0.000000077 -0.000028742 15 16 -0.000408412 0.000004782 0.000702988 16 8 -0.000600194 -0.000002823 0.000382491 17 8 0.000038271 -0.000002320 0.000089927 18 1 0.000019156 -0.000000417 -0.000024839 19 1 0.000019055 0.000000426 -0.000024736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702988 RMS 0.000167014 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 = 0.007752404 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.48121 # 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 0.885369 -0.743948 -0.942791 2 6 0 0.885429 0.744177 -0.942811 3 6 0 1.937567 1.416528 -0.160989 4 6 0 2.868385 0.729209 0.528046 5 6 0 2.868394 -0.729102 0.527974 6 6 0 1.937558 -1.416363 -0.161092 7 6 0 -0.024145 -1.470531 -1.613814 8 6 0 -0.023924 1.470815 -1.613995 9 1 0 1.925890 2.506668 -0.170363 10 1 0 3.645412 1.229045 1.104888 11 1 0 3.645447 -1.228987 1.104740 12 1 0 1.925884 -2.506503 -0.170562 13 1 0 -0.817031 -1.041675 -2.210818 14 1 0 -0.816743 1.041996 -2.211111 15 16 0 -2.063839 0.000630 0.788168 16 8 0 -1.815445 -0.001325 2.170688 17 8 0 -3.157899 -0.000576 -0.095092 18 1 0 -0.032317 2.550804 -1.623146 19 1 0 -0.032628 -2.550523 -1.622930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488125 0.000000 3 C 2.527052 1.473192 0.000000 4 C 2.875049 2.468958 1.346699 0.000000 5 C 2.468959 2.875050 2.438204 1.458312 0.000000 6 C 1.473193 2.527053 2.832891 2.438202 1.346698 7 C 1.343656 2.486465 3.780758 4.218193 3.674746 8 C 2.486464 1.343657 2.441643 3.674747 4.218195 9 H 3.499404 2.187603 1.090242 2.129654 3.441830 10 H 3.962768 3.470688 2.134087 1.089199 2.184245 11 H 3.470688 3.962769 3.393769 2.184246 1.089199 12 H 2.187604 3.499406 3.923061 3.441831 2.129656 13 H 2.143525 2.774073 4.222839 4.921351 4.602287 14 H 2.774061 2.143519 3.453911 4.602280 4.921343 15 S 3.499778 3.499619 4.349358 4.992526 4.992708 16 O 4.188036 4.188601 4.640272 5.016993 5.016625 17 O 4.197525 4.197831 5.289263 6.102212 6.102063 18 H 3.487180 2.137526 2.702764 4.044739 4.878446 19 H 2.137527 3.487182 4.664379 4.878444 4.044736 6 7 8 9 10 6 C 0.000000 7 C 2.441642 0.000000 8 C 3.780759 2.941346 0.000000 9 H 3.923059 4.658788 2.637961 0.000000 10 H 3.393767 5.305158 4.573271 2.493058 0.000000 11 H 2.134087 4.573269 5.305161 4.305563 2.458032 12 H 1.090244 2.637959 4.658789 5.013171 4.305563 13 H 3.453915 1.081202 2.701448 4.927252 6.005287 14 H 4.222828 2.701438 1.081201 3.719134 5.562524 15 S 4.349728 3.477670 3.477511 4.808008 5.848492 16 O 4.639457 4.437317 4.438533 5.076233 5.698307 17 O 5.288902 3.779907 3.780722 5.668937 7.016906 18 H 4.664379 4.021355 1.080061 2.438669 4.766017 19 H 2.702761 1.080063 4.021357 5.614349 5.937516 11 12 13 14 15 11 H 0.000000 12 H 2.493059 0.000000 13 H 5.562528 3.719133 0.000000 14 H 6.005278 4.927239 2.083671 0.000000 15 S 5.848771 4.808614 3.410989 3.411065 0.000000 16 O 5.697784 5.074930 4.612673 4.613685 1.404659 17 O 7.016702 5.668352 3.322626 3.323478 1.406100 18 H 5.937519 5.614349 3.723847 1.799314 4.055232 19 H 4.766012 2.438663 1.799311 3.723840 4.055563 16 17 18 19 16 O 0.000000 17 O 2.633618 0.000000 18 H 4.907758 4.314366 0.000000 19 H 4.905954 4.313216 5.101327 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4629312 0.5853357 0.5649089 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3224731909 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000377 0.000000 -0.000484 Rot= 1.000000 0.000000 0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128046052993E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.48D-05 Max=8.58D-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=6.89D-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 0.000144755 -0.000004126 -0.000181280 2 6 0.000144964 0.000004299 -0.000181622 3 6 0.000072056 -0.000006143 -0.000076720 4 6 -0.000008743 0.000003861 0.000016459 5 6 -0.000008828 -0.000003848 0.000016576 6 6 0.000071772 0.000006185 -0.000076456 7 6 0.000215264 0.000005884 -0.000266913 8 6 0.000216089 -0.000005777 -0.000267744 9 1 0.000006290 -0.000000651 -0.000007157 10 1 -0.000008201 -0.000000895 0.000006092 11 1 -0.000008212 0.000000895 0.000006102 12 1 0.000006249 0.000000653 -0.000007124 13 1 0.000024128 0.000000054 -0.000026995 14 1 0.000024210 -0.000000040 -0.000027070 15 16 -0.000391230 0.000005070 0.000674683 16 8 -0.000581705 -0.000002990 0.000361555 17 8 0.000044858 -0.000002435 0.000084368 18 1 0.000018194 -0.000000402 -0.000023431 19 1 0.000018089 0.000000408 -0.000023323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674683 RMS 0.000159938 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 = 0.008269682 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.72551 # 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 0.890763 -0.743932 -0.949483 2 6 0 0.890833 0.744166 -0.949514 3 6 0 1.940161 1.416520 -0.163917 4 6 0 2.868285 0.729209 0.528752 5 6 0 2.868290 -0.729102 0.528685 6 6 0 1.940141 -1.416353 -0.164009 7 6 0 -0.016310 -1.470473 -1.623822 8 6 0 -0.016059 1.470763 -1.624038 9 1 0 1.928683 2.506656 -0.173564 10 1 0 3.643156 1.229038 1.108484 11 1 0 3.643185 -1.228981 1.108341 12 1 0 1.928659 -2.506490 -0.173746 13 1 0 -0.807357 -1.041413 -2.223108 14 1 0 -0.807035 1.041740 -2.223441 15 16 0 -2.069131 0.000706 0.797353 16 8 0 -1.831512 -0.001414 2.181821 17 8 0 -3.157148 -0.000648 -0.093373 18 1 0 -0.024386 2.550733 -1.633469 19 1 0 -0.024742 -2.550445 -1.633201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488098 0.000000 3 C 2.527034 1.473197 0.000000 4 C 2.875051 2.468969 1.346699 0.000000 5 C 2.468970 2.875052 2.438199 1.458311 0.000000 6 C 1.473198 2.527035 2.832872 2.438197 1.346699 7 C 1.343643 2.486408 3.780718 4.218183 3.674757 8 C 2.486408 1.343644 2.441658 3.674758 4.218185 9 H 3.499379 2.187602 1.090240 2.129652 3.441823 10 H 3.962765 3.470697 2.134091 1.089194 2.184238 11 H 3.470697 3.962766 3.393760 2.184240 1.089193 12 H 2.187603 3.499381 3.923039 3.441824 2.129654 13 H 2.143415 2.773839 4.222624 4.921197 4.602204 14 H 2.773827 2.143408 3.453866 4.602198 4.921189 15 S 3.516659 3.516485 4.359242 4.998093 4.998293 16 O 4.215113 4.215722 4.662460 5.035329 5.034931 17 O 4.203687 4.204032 5.291116 6.101277 6.101107 18 H 3.487141 2.137546 2.702863 4.044836 4.878504 19 H 2.137547 3.487143 4.664381 4.878502 4.044833 6 7 8 9 10 6 C 0.000000 7 C 2.441656 0.000000 8 C 3.780719 2.941236 0.000000 9 H 3.923037 4.658734 2.637986 0.000000 10 H 3.393757 5.305144 4.573287 2.493065 0.000000 11 H 2.134090 4.573285 5.305146 4.305553 2.458019 12 H 1.090242 2.637984 4.658735 5.013147 4.305553 13 H 3.453869 1.081199 2.701123 4.927001 6.005124 14 H 4.222613 2.701112 1.081198 3.719157 5.562464 15 S 4.359648 3.498647 3.498472 4.817155 5.851138 16 O 4.661581 4.464976 4.466289 5.096795 5.712972 17 O 5.290706 3.790452 3.791362 5.670863 7.014323 18 H 4.664380 4.021225 1.080043 2.438800 4.766136 19 H 2.702860 1.080046 4.021228 5.614329 5.937575 11 12 13 14 15 11 H 0.000000 12 H 2.493066 0.000000 13 H 5.562469 3.719156 0.000000 14 H 6.005115 4.926988 2.083153 0.000000 15 S 5.851444 4.817820 3.435298 3.435380 0.000000 16 O 5.712407 5.095389 4.640463 4.641558 1.404713 17 O 7.014090 5.670198 3.337737 3.338682 1.406121 18 H 5.937578 5.614328 3.723470 1.799351 4.073391 19 H 4.766131 2.438794 1.799349 3.723461 4.073756 16 17 18 19 16 O 0.000000 17 O 2.633215 0.000000 18 H 4.933112 4.323846 0.000000 19 H 4.931163 4.322558 5.101178 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4558262 0.5834294 0.5620684 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0588837731 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000377 0.000000 -0.000481 Rot= 1.000000 0.000000 0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128737615012E-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=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.61D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.34D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.47D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.51D-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 0.000137615 -0.000003996 -0.000171519 2 6 0.000137836 0.000004170 -0.000171887 3 6 0.000069317 -0.000005932 -0.000073843 4 6 -0.000006966 0.000003738 0.000012955 5 6 -0.000007060 -0.000003720 0.000013084 6 6 0.000069027 0.000005974 -0.000073573 7 6 0.000203957 0.000005627 -0.000251213 8 6 0.000204828 -0.000005528 -0.000252091 9 1 0.000006042 -0.000000629 -0.000006869 10 1 -0.000007665 -0.000000864 0.000005412 11 1 -0.000007675 0.000000864 0.000005424 12 1 0.000006000 0.000000632 -0.000006836 13 1 0.000022897 0.000000019 -0.000025329 14 1 0.000022985 -0.000000009 -0.000025411 15 16 -0.000374066 0.000005356 0.000646288 16 8 -0.000562911 -0.000003160 0.000340460 17 8 0.000051492 -0.000002547 0.000078902 18 1 0.000017227 -0.000000385 -0.000022034 19 1 0.000017119 0.000000390 -0.000021922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646288 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 = 0.008863294 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.96982 # 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 0.896140 -0.743916 -0.956120 2 6 0 0.896221 0.744155 -0.956164 3 6 0 1.942778 1.416511 -0.166873 4 6 0 2.868245 0.729209 0.529352 5 6 0 2.868246 -0.729102 0.529289 6 6 0 1.942747 -1.416342 -0.166954 7 6 0 -0.008532 -1.470415 -1.633698 8 6 0 -0.008248 1.470711 -1.633952 9 1 0 1.931498 2.506645 -0.176789 10 1 0 3.640991 1.229031 1.111909 11 1 0 3.641015 -1.228976 1.111771 12 1 0 1.931455 -2.506477 -0.176953 13 1 0 -0.797761 -1.041160 -2.235231 14 1 0 -0.797403 1.041494 -2.235607 15 16 0 -2.074417 0.000790 0.806562 16 8 0 -1.847810 -0.001513 2.192931 17 8 0 -3.156192 -0.000727 -0.091769 18 1 0 -0.016513 2.550663 -1.643649 19 1 0 -0.016919 -2.550370 -1.643322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488071 0.000000 3 C 2.527016 1.473202 0.000000 4 C 2.875052 2.468979 1.346701 0.000000 5 C 2.468980 2.875054 2.438193 1.458311 0.000000 6 C 1.473203 2.527017 2.832853 2.438192 1.346700 7 C 1.343631 2.486353 3.780679 4.218173 3.674767 8 C 2.486353 1.343631 2.441672 3.674768 4.218176 9 H 3.499354 2.187601 1.090238 2.129650 3.441817 10 H 3.962761 3.470705 2.134094 1.089188 2.184231 11 H 3.470705 3.962763 3.393750 2.184233 1.089188 12 H 2.187602 3.499355 3.923018 3.441817 2.129652 13 H 2.143310 2.773615 4.222417 4.921050 4.602126 14 H 2.773601 2.143303 3.453823 4.602119 4.921040 15 S 3.533531 3.533339 4.369176 5.003733 5.003952 16 O 4.242280 4.242938 4.684872 5.053971 5.053540 17 O 4.209611 4.209998 5.292798 6.100200 6.100008 18 H 3.487103 2.137566 2.702959 4.044930 4.878560 19 H 2.137568 3.487105 4.664382 4.878557 4.044927 6 7 8 9 10 6 C 0.000000 7 C 2.441670 0.000000 8 C 3.780680 2.941127 0.000000 9 H 3.923016 4.658682 2.638010 0.000000 10 H 3.393747 5.305129 4.573304 2.493072 0.000000 11 H 2.134094 4.573301 5.305132 4.305543 2.458007 12 H 1.090240 2.638008 4.658683 5.013123 4.305543 13 H 3.453826 1.081196 2.700808 4.926760 6.004968 14 H 4.222405 2.700796 1.081195 3.719180 5.562407 15 S 4.369622 3.519544 3.519351 4.826349 5.853862 16 O 4.683921 4.492628 4.494048 5.117578 5.727982 17 O 5.292334 3.800697 3.801712 5.672631 7.011622 18 H 4.664381 4.021099 1.080027 2.438926 4.766251 19 H 2.702956 1.080030 4.021101 5.614308 5.937632 11 12 13 14 15 11 H 0.000000 12 H 2.493073 0.000000 13 H 5.562412 3.719178 0.000000 14 H 6.004958 4.926746 2.082654 0.000000 15 S 5.854198 4.827080 3.459482 3.459570 0.000000 16 O 5.727370 5.116057 4.668199 4.669386 1.404768 17 O 7.011357 5.671878 3.352481 3.353529 1.406143 18 H 5.937635 5.614307 3.723105 1.799388 4.091498 19 H 4.766246 2.438919 1.799385 3.723095 4.091900 16 17 18 19 16 O 0.000000 17 O 2.632815 0.000000 18 H 4.958487 4.333072 0.000000 19 H 4.956377 4.331632 5.101033 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4489139 0.5815028 0.5592447 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7981241635 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000376 0.000000 -0.000478 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129396278013E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-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=8.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.59D-06 Max=5.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.31D-07 Max=5.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.47D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=6.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130442 -0.000003851 -0.000161785 2 6 0.000130666 0.000004029 -0.000162166 3 6 0.000066556 -0.000005706 -0.000070910 4 6 -0.000005140 0.000003608 0.000009551 5 6 -0.000005230 -0.000003585 0.000009682 6 6 0.000066253 0.000005748 -0.000070624 7 6 0.000192556 0.000005356 -0.000235587 8 6 0.000193482 -0.000005269 -0.000236517 9 1 0.000005795 -0.000000607 -0.000006585 10 1 -0.000007115 -0.000000829 0.000004750 11 1 -0.000007127 0.000000829 0.000004762 12 1 0.000005751 0.000000608 -0.000006547 13 1 0.000021648 -0.000000009 -0.000023683 14 1 0.000021743 0.000000020 -0.000023771 15 16 -0.000356989 0.000005676 0.000617840 16 8 -0.000543856 -0.000003350 0.000319225 17 8 0.000058150 -0.000002675 0.000073571 18 1 0.000016265 -0.000000367 -0.000020662 19 1 0.000016149 0.000000372 -0.000020544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617840 RMS 0.000145771 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 = 0.009549542 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.21412 # 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 0.901494 -0.743901 -0.962697 2 6 0 0.901589 0.744144 -0.962756 3 6 0 1.945421 1.416503 -0.169859 4 6 0 2.868273 0.729209 0.529839 5 6 0 2.868269 -0.729102 0.529780 6 6 0 1.945377 -1.416331 -0.169927 7 6 0 -0.000821 -1.470359 -1.643431 8 6 0 -0.000500 1.470662 -1.643727 9 1 0 1.934338 2.506634 -0.180039 10 1 0 3.638931 1.229024 1.115151 11 1 0 3.638949 -1.228970 1.115018 12 1 0 1.934274 -2.506464 -0.180182 13 1 0 -0.788260 -1.040915 -2.247167 14 1 0 -0.787859 1.041256 -2.247593 15 16 0 -2.079695 0.000883 0.815796 16 8 0 -1.864354 -0.001624 2.204016 17 8 0 -3.155012 -0.000814 -0.090291 18 1 0 -0.008705 2.550595 -1.653676 19 1 0 -0.009167 -2.550296 -1.653286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488044 0.000000 3 C 2.526998 1.473207 0.000000 4 C 2.875054 2.468989 1.346702 0.000000 5 C 2.468990 2.875056 2.438188 1.458310 0.000000 6 C 1.473207 2.526999 2.832834 2.438186 1.346701 7 C 1.343619 2.486299 3.780641 4.218163 3.674777 8 C 2.486299 1.343620 2.441686 3.674779 4.218166 9 H 3.499328 2.187599 1.090236 2.129649 3.441810 10 H 3.962757 3.470713 2.134098 1.089183 2.184224 11 H 3.470713 3.962759 3.393740 2.184225 1.089183 12 H 2.187600 3.499330 3.922996 3.441811 2.129650 13 H 2.143210 2.773398 4.222218 4.920908 4.602051 14 H 2.773383 2.143202 3.453782 4.602043 4.920898 15 S 3.550385 3.550174 4.379161 5.009453 5.009694 16 O 4.269539 4.270252 4.707520 5.072942 5.072475 17 O 4.215272 4.215705 5.294293 6.098972 6.098755 18 H 3.487064 2.137586 2.703052 4.045020 4.878614 19 H 2.137588 3.487067 4.664382 4.878611 4.045017 6 7 8 9 10 6 C 0.000000 7 C 2.441684 0.000000 8 C 3.780642 2.941021 0.000000 9 H 3.922994 4.658630 2.638034 0.000000 10 H 3.393737 5.305114 4.573320 2.493079 0.000000 11 H 2.134097 4.573317 5.305117 4.305533 2.457994 12 H 1.090238 2.638030 4.658631 5.013099 4.305533 13 H 3.453786 1.081194 2.700504 4.926527 6.004817 14 H 4.222204 2.700491 1.081192 3.719203 5.562353 15 S 4.379652 3.540349 3.540135 4.835591 5.856674 16 O 4.706490 4.520263 4.521803 5.138593 5.743367 17 O 5.293771 3.810607 3.811739 5.674226 7.008799 18 H 4.664382 4.020975 1.080011 2.439048 4.766362 19 H 2.703049 1.080014 4.020978 5.614287 5.937686 11 12 13 14 15 11 H 0.000000 12 H 2.493080 0.000000 13 H 5.562358 3.719201 0.000000 14 H 6.004806 4.926511 2.082171 0.000000 15 S 5.857044 4.836395 3.483518 3.483614 0.000000 16 O 5.742703 5.136944 4.695864 4.697154 1.404825 17 O 7.008498 5.673377 3.366815 3.367978 1.406167 18 H 5.937690 5.614286 3.722752 1.799423 4.109541 19 H 4.766356 2.439041 1.799420 3.722742 4.109984 16 17 18 19 16 O 0.000000 17 O 2.632422 0.000000 18 H 4.983878 4.342017 0.000000 19 H 4.981588 4.340409 5.100891 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4421984 0.5795560 0.5564387 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5403069593 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000376 0.000000 -0.000475 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130022117915E-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=6.53D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.65D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.56D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.30D-07 Max=5.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.46D-08 Max=2.55D-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 0.000123242 -0.000003696 -0.000152089 2 6 0.000123473 0.000003886 -0.000152484 3 6 0.000063799 -0.000005465 -0.000067966 4 6 -0.000003264 0.000003457 0.000006269 5 6 -0.000003348 -0.000003430 0.000006403 6 6 0.000063480 0.000005505 -0.000067655 7 6 0.000181109 0.000005075 -0.000220084 8 6 0.000182099 -0.000005000 -0.000221084 9 1 0.000005550 -0.000000582 -0.000006300 10 1 -0.000006556 -0.000000792 0.000004111 11 1 -0.000006567 0.000000794 0.000004122 12 1 0.000005503 0.000000583 -0.000006258 13 1 0.000020380 -0.000000034 -0.000022054 14 1 0.000020480 0.000000047 -0.000022141 15 16 -0.000340080 0.000006008 0.000589392 16 8 -0.000524585 -0.000003547 0.000297869 17 8 0.000064805 -0.000002809 0.000068434 18 1 0.000015302 -0.000000349 -0.000019307 19 1 0.000015176 0.000000352 -0.000019179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589392 RMS 0.000138718 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 = 0.010346672 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.45842 # 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 0.906823 -0.743885 -0.969208 2 6 0 0.906932 0.744132 -0.969283 3 6 0 1.948093 1.416495 -0.172876 4 6 0 2.868378 0.729208 0.530203 5 6 0 2.868369 -0.729101 0.530150 6 6 0 1.948035 -1.416321 -0.172929 7 6 0 0.006814 -1.470304 -1.653008 8 6 0 0.007177 1.470613 -1.653353 9 1 0 1.937205 2.506624 -0.183315 10 1 0 3.636990 1.229017 1.118196 11 1 0 3.637001 -1.228965 1.118068 12 1 0 1.937118 -2.506451 -0.183435 13 1 0 -0.778868 -1.040679 -2.258898 14 1 0 -0.778420 1.041027 -2.259378 15 16 0 -2.084965 0.000988 0.825055 16 8 0 -1.881159 -0.001748 2.215072 17 8 0 -3.153589 -0.000911 -0.088954 18 1 0 -0.000972 2.550530 -1.663542 19 1 0 -0.001497 -2.550224 -1.663078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488017 0.000000 3 C 2.526980 1.473211 0.000000 4 C 2.875055 2.468999 1.346703 0.000000 5 C 2.468999 2.875057 2.438183 1.458309 0.000000 6 C 1.473212 2.526981 2.832815 2.438180 1.346702 7 C 1.343608 2.486246 3.780603 4.218153 3.674787 8 C 2.486246 1.343609 2.441699 3.674789 4.218157 9 H 3.499303 2.187598 1.090233 2.129647 3.441804 10 H 3.962753 3.470720 2.134101 1.089177 2.184216 11 H 3.470720 3.962755 3.393730 2.184218 1.089177 12 H 2.187599 3.499305 3.922975 3.441804 2.129649 13 H 2.143115 2.773189 4.222026 4.920772 4.601979 14 H 2.773173 2.143106 3.453743 4.601971 4.920761 15 S 3.567213 3.566982 4.389200 5.015262 5.015528 16 O 4.296889 4.297663 4.730420 5.092268 5.091760 17 O 4.220640 4.221125 5.295587 6.097583 6.097338 18 H 3.487027 2.137605 2.703142 4.045108 4.878666 19 H 2.137607 3.487030 4.664382 4.878663 4.045105 6 7 8 9 10 6 C 0.000000 7 C 2.441697 0.000000 8 C 3.780605 2.940918 0.000000 9 H 3.922973 4.658579 2.638056 0.000000 10 H 3.393727 5.305100 4.573335 2.493086 0.000000 11 H 2.134100 4.573332 5.305103 4.305523 2.457982 12 H 1.090236 2.638052 4.658581 5.013075 4.305523 13 H 3.453747 1.081192 2.700211 4.926302 6.004672 14 H 4.222011 2.700196 1.081191 3.719225 5.562301 15 S 4.389741 3.561044 3.560809 4.844881 5.859587 16 O 4.729302 4.547872 4.549547 5.159854 5.759157 17 O 5.294998 3.820148 3.821410 5.675634 7.005847 18 H 4.664382 4.020856 1.079995 2.439166 4.766469 19 H 2.703138 1.079999 4.020859 5.614265 5.937738 11 12 13 14 15 11 H 0.000000 12 H 2.493087 0.000000 13 H 5.562306 3.719223 0.000000 14 H 6.004661 4.926285 2.081706 0.000000 15 S 5.859995 4.845767 3.507382 3.507488 0.000000 16 O 5.758435 5.158063 4.723434 4.724841 1.404881 17 O 7.005507 5.674677 3.380691 3.381982 1.406191 18 H 5.937742 5.614265 3.722412 1.799457 4.127506 19 H 4.766463 2.439158 1.799454 3.722401 4.127994 16 17 18 19 16 O 0.000000 17 O 2.632036 0.000000 18 H 5.009279 4.350652 0.000000 19 H 5.006787 4.348856 5.100754 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4356844 0.5775891 0.5536512 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2855581579 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000375 0.000000 -0.000472 Rot= 1.000000 0.000000 0.000053 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130615309066E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.54D-03 Max=1.36D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.54D-06 Max=5.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.29D-07 Max=5.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=2.45D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.09D-09 Max=5.25D-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 0.000116023 -0.000003534 -0.000142405 2 6 0.000116273 0.000003722 -0.000142850 3 6 0.000061070 -0.000005205 -0.000065035 4 6 -0.000001336 0.000003304 0.000003113 5 6 -0.000001432 -0.000003272 0.000003259 6 6 0.000060733 0.000005249 -0.000064710 7 6 0.000169677 0.000004779 -0.000204785 8 6 0.000170728 -0.000004710 -0.000205835 9 1 0.000005302 -0.000000555 -0.000006003 10 1 -0.000005984 -0.000000752 0.000003496 11 1 -0.000005994 0.000000755 0.000003510 12 1 0.000005253 0.000000557 -0.000005964 13 1 0.000019097 -0.000000059 -0.000020445 14 1 0.000019206 0.000000067 -0.000020545 15 16 -0.000323408 0.000006346 0.000561015 16 8 -0.000505154 -0.000003755 0.000276412 17 8 0.000071408 -0.000002941 0.000063557 18 1 0.000014333 -0.000000330 -0.000017960 19 1 0.000014203 0.000000333 -0.000017826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000561015 RMS 0.000131715 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 = 0.011277119 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.70272 # 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 0.912120 -0.743869 -0.975646 2 6 0 0.912245 0.744121 -0.975738 3 6 0 1.950795 1.416487 -0.175925 4 6 0 2.868571 0.729208 0.530437 5 6 0 2.868556 -0.729100 0.530390 6 6 0 1.950722 -1.416310 -0.175963 7 6 0 0.014361 -1.470251 -1.662415 8 6 0 0.014771 1.470567 -1.662815 9 1 0 1.940101 2.506613 -0.186618 10 1 0 3.635184 1.229010 1.121029 11 1 0 3.635188 -1.228959 1.120908 12 1 0 1.939989 -2.506438 -0.186712 13 1 0 -0.769604 -1.040451 -2.270401 14 1 0 -0.769103 1.040806 -2.270944 15 16 0 -2.090226 0.001105 0.834338 16 8 0 -1.898244 -0.001887 2.226095 17 8 0 -3.151902 -0.001019 -0.087769 18 1 0 0.006677 2.550467 -1.673233 19 1 0 0.006081 -2.550155 -1.672688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487990 0.000000 3 C 2.526961 1.473215 0.000000 4 C 2.875055 2.469008 1.346704 0.000000 5 C 2.469009 2.875058 2.438177 1.458308 0.000000 6 C 1.473216 2.526963 2.832797 2.438175 1.346704 7 C 1.343598 2.486195 3.780567 4.218144 3.674797 8 C 2.486194 1.343599 2.441712 3.674799 4.218148 9 H 3.499277 2.187596 1.090231 2.129646 3.441797 10 H 3.962748 3.470727 2.134104 1.089172 2.184208 11 H 3.470727 3.962750 3.393720 2.184210 1.089171 12 H 2.187597 3.499279 3.922954 3.441798 2.129648 13 H 2.143023 2.772988 4.221841 4.920641 4.601910 14 H 2.772971 2.143014 3.453706 4.601902 4.920630 15 S 3.584008 3.583752 4.399294 5.021171 5.021464 16 O 4.324329 4.325172 4.753587 5.111974 5.111422 17 O 4.225686 4.226229 5.296660 6.096024 6.095747 18 H 3.486991 2.137624 2.703228 4.045193 4.878716 19 H 2.137626 3.486994 4.664382 4.878712 4.045189 6 7 8 9 10 6 C 0.000000 7 C 2.441710 0.000000 8 C 3.780568 2.940818 0.000000 9 H 3.922952 4.658530 2.638076 0.000000 10 H 3.393717 5.305085 4.573350 2.493093 0.000000 11 H 2.134103 4.573346 5.305089 4.305513 2.457969 12 H 1.090234 2.638073 4.658531 5.013050 4.305512 13 H 3.453711 1.081192 2.699929 4.926085 6.004532 14 H 4.221826 2.699913 1.081190 3.719246 5.562251 15 S 4.399890 3.581614 3.581355 4.854221 5.862615 16 O 4.752369 4.575441 4.577267 5.181376 5.775388 17 O 5.295998 3.829279 3.830685 5.676837 7.002763 18 H 4.664381 4.020740 1.079981 2.439278 4.766572 19 H 2.703224 1.079985 4.020744 5.614244 5.937788 11 12 13 14 15 11 H 0.000000 12 H 2.493094 0.000000 13 H 5.562257 3.719244 0.000000 14 H 6.004520 4.926067 2.081257 0.000000 15 S 5.863066 4.855198 3.531047 3.531164 0.000000 16 O 5.774600 5.179425 4.750886 4.752423 1.404938 17 O 7.002380 5.675761 3.394060 3.395494 1.406216 18 H 5.937792 5.614243 3.722084 1.799491 4.145378 19 H 4.766566 2.439270 1.799487 3.722072 4.145915 16 17 18 19 16 O 0.000000 17 O 2.631658 0.000000 18 H 5.034679 4.358944 0.000000 19 H 5.031961 4.356939 5.100622 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4293780 0.5756018 0.5508831 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0340163910 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000374 0.000000 -0.000468 Rot= 1.000000 0.000000 0.000051 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131176137587E-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=6.55D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.28D-07 Max=5.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.44D-08 Max=2.47D-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 0.000108873 -0.000003347 -0.000132858 2 6 0.000109134 0.000003552 -0.000133318 3 6 0.000058328 -0.000004930 -0.000062066 4 6 0.000000647 0.000003125 0.000000081 5 6 0.000000554 -0.000003084 0.000000237 6 6 0.000057976 0.000004968 -0.000061723 7 6 0.000158253 0.000004466 -0.000189664 8 6 0.000159376 -0.000004411 -0.000190789 9 1 0.000005063 -0.000000529 -0.000005722 10 1 -0.000005399 -0.000000711 0.000002904 11 1 -0.000005412 0.000000713 0.000002917 12 1 0.000005012 0.000000529 -0.000005675 13 1 0.000017809 -0.000000073 -0.000018877 14 1 0.000017924 0.000000085 -0.000018975 15 16 -0.000307103 0.000006707 0.000532818 16 8 -0.000485609 -0.000003974 0.000254875 17 8 0.000077955 -0.000003085 0.000058982 18 1 0.000013381 -0.000000311 -0.000016647 19 1 0.000013238 0.000000310 -0.000016500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532818 RMS 0.000124789 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 = 0.012372380 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.94701 # 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 0.917380 -0.743852 -0.982001 2 6 0 0.917523 0.744111 -0.982114 3 6 0 1.953533 1.416479 -0.179008 4 6 0 2.868863 0.729208 0.530530 5 6 0 2.868842 -0.729099 0.530490 6 6 0 1.953443 -1.416299 -0.179028 7 6 0 0.021807 -1.470200 -1.671637 8 6 0 0.022270 1.470523 -1.672099 9 1 0 1.943031 2.506602 -0.189950 10 1 0 3.633532 1.229003 1.123631 11 1 0 3.633528 -1.228953 1.123518 12 1 0 1.942890 -2.506424 -0.190014 13 1 0 -0.760488 -1.040231 -2.281652 14 1 0 -0.759927 1.040594 -2.282264 15 16 0 -2.095477 0.001237 0.843646 16 8 0 -1.915626 -0.002044 2.237078 17 8 0 -3.149928 -0.001139 -0.086752 18 1 0 0.014229 2.550407 -1.682736 19 1 0 0.013553 -2.550088 -1.682097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487963 0.000000 3 C 2.526943 1.473219 0.000000 4 C 2.875055 2.469017 1.346705 0.000000 5 C 2.469018 2.875059 2.438172 1.458307 0.000000 6 C 1.473220 2.526944 2.832778 2.438169 1.346705 7 C 1.343588 2.486145 3.780531 4.218135 3.674806 8 C 2.486145 1.343589 2.441725 3.674809 4.218140 9 H 3.499251 2.187594 1.090229 2.129645 3.441790 10 H 3.962742 3.470733 2.134107 1.089166 2.184200 11 H 3.470733 3.962745 3.393710 2.184202 1.089165 12 H 2.187595 3.499254 3.922933 3.441791 2.129647 13 H 2.142936 2.772795 4.221664 4.920516 4.601845 14 H 2.772777 2.142925 3.453670 4.601836 4.920504 15 S 3.600757 3.600476 4.409446 5.027192 5.027516 16 O 4.351859 4.352778 4.777036 5.132093 5.131490 17 O 4.230377 4.230984 5.297496 6.094284 6.093973 18 H 3.486955 2.137643 2.703311 4.045275 4.878764 19 H 2.137645 3.486959 4.664381 4.878760 4.045271 6 7 8 9 10 6 C 0.000000 7 C 2.441722 0.000000 8 C 3.780533 2.940722 0.000000 9 H 3.922930 4.658481 2.638096 0.000000 10 H 3.393706 5.305071 4.573364 2.493101 0.000000 11 H 2.134106 4.573359 5.305076 4.305502 2.457956 12 H 1.090232 2.638091 4.658483 5.013026 4.305502 13 H 3.453676 1.081192 2.699657 4.925876 6.004397 14 H 4.221647 2.699640 1.081190 3.719266 5.562203 15 S 4.410104 3.602036 3.601753 4.863612 5.865778 16 O 4.775707 4.602954 4.604949 5.203173 5.792098 17 O 5.296753 3.837956 3.839525 5.677821 6.999543 18 H 4.664380 4.020629 1.079966 2.439386 4.766672 19 H 2.703307 1.079971 4.020633 5.614223 5.937835 11 12 13 14 15 11 H 0.000000 12 H 2.493101 0.000000 13 H 5.562209 3.719264 0.000000 14 H 6.004385 4.925857 2.080825 0.000000 15 S 5.866276 4.864692 3.554481 3.554613 0.000000 16 O 5.791238 5.201043 4.778190 4.779874 1.404995 17 O 6.999111 5.676611 3.406864 3.408458 1.406241 18 H 5.937840 5.614222 3.721769 1.799524 4.163139 19 H 4.766665 2.439377 1.799520 3.721756 4.163730 16 17 18 19 16 O 0.000000 17 O 2.631291 0.000000 18 H 5.060068 4.366856 0.000000 19 H 5.057094 4.364617 5.100495 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4232862 0.5735942 0.5481354 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7858437004 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000373 0.000000 -0.000464 Rot= 1.000000 0.000000 0.000049 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131705008070E-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=6.56D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.76D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.49D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.27D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.43D-08 Max=2.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.19D-09 Max=5.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101751 -0.000003149 -0.000123405 2 6 0.000102026 0.000003359 -0.000123908 3 6 0.000055666 -0.000004630 -0.000059126 4 6 0.000002662 0.000002952 -0.000002807 5 6 0.000002563 -0.000002906 -0.000002640 6 6 0.000055291 0.000004672 -0.000058760 7 6 0.000146928 0.000004149 -0.000174834 8 6 0.000148127 -0.000004103 -0.000176028 9 1 0.000004823 -0.000000496 -0.000005430 10 1 -0.000004804 -0.000000665 0.000002339 11 1 -0.000004816 0.000000669 0.000002354 12 1 0.000004769 0.000000497 -0.000005383 13 1 0.000016516 -0.000000092 -0.000017331 14 1 0.000016641 0.000000101 -0.000017439 15 16 -0.000291189 0.000007083 0.000504805 16 8 -0.000466038 -0.000004209 0.000233333 17 8 0.000084372 -0.000003233 0.000054809 18 1 0.000012432 -0.000000289 -0.000015353 19 1 0.000012282 0.000000289 -0.000015198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504805 RMS 0.000117967 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 = 0.013655036 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.19131 # 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 0.922597 -0.743836 -0.988264 2 6 0 0.922760 0.744100 -0.988400 3 6 0 1.956310 1.416471 -0.182127 4 6 0 2.869269 0.729208 0.530471 5 6 0 2.869240 -0.729098 0.530438 6 6 0 1.956200 -1.416288 -0.182125 7 6 0 0.029138 -1.470150 -1.680654 8 6 0 0.029660 1.470481 -1.681186 9 1 0 1.945997 2.506592 -0.193312 10 1 0 3.632056 1.228996 1.125984 11 1 0 3.632043 -1.228947 1.125879 12 1 0 1.945825 -2.506410 -0.193343 13 1 0 -0.751543 -1.040020 -2.292621 14 1 0 -0.750913 1.040390 -2.293314 15 16 0 -2.100718 0.001385 0.852975 16 8 0 -1.933325 -0.002220 2.248015 17 8 0 -3.147646 -0.001272 -0.085917 18 1 0 0.021671 2.550349 -1.692033 19 1 0 0.020905 -2.550024 -1.691289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487936 0.000000 3 C 2.526924 1.473223 0.000000 4 C 2.875055 2.469026 1.346707 0.000000 5 C 2.469026 2.875059 2.438166 1.458305 0.000000 6 C 1.473223 2.526926 2.832759 2.438163 1.346706 7 C 1.343579 2.486097 3.780497 4.218126 3.674815 8 C 2.486096 1.343580 2.441736 3.674818 4.218132 9 H 3.499225 2.187592 1.090227 2.129644 3.441784 10 H 3.962736 3.470739 2.134110 1.089160 2.184192 11 H 3.470739 3.962740 3.393699 2.184194 1.089159 12 H 2.187593 3.499228 3.922911 3.441784 2.129647 13 H 2.142852 2.772610 4.221493 4.920395 4.601783 14 H 2.772590 2.142841 3.453636 4.601772 4.920383 15 S 3.617450 3.617141 4.419658 5.033339 5.033698 16 O 4.379473 4.380479 4.800785 5.152655 5.151995 17 O 4.234679 4.235358 5.298077 6.092355 6.092006 18 H 3.486920 2.137661 2.703391 4.045354 4.878811 19 H 2.137664 3.486925 4.664380 4.878806 4.045349 6 7 8 9 10 6 C 0.000000 7 C 2.441733 0.000000 8 C 3.780499 2.940631 0.000000 9 H 3.922909 4.658434 2.638113 0.000000 10 H 3.393695 5.305056 4.573376 2.493108 0.000000 11 H 2.134109 4.573372 5.305062 4.305492 2.457943 12 H 1.090230 2.638108 4.658436 5.013002 4.305492 13 H 3.453642 1.081193 2.699398 4.925675 6.004268 14 H 4.221475 2.699379 1.081191 3.719285 5.562157 15 S 4.420386 3.622289 3.621978 4.873057 5.869093 16 O 4.799331 4.630391 4.632578 5.225261 5.809329 17 O 5.297242 3.846133 3.847884 5.678566 6.996186 18 H 4.664379 4.020522 1.079952 2.439490 4.766767 19 H 2.703387 1.079957 4.020527 5.614203 5.937880 11 12 13 14 15 11 H 0.000000 12 H 2.493109 0.000000 13 H 5.562163 3.719282 0.000000 14 H 6.004255 4.925654 2.080411 0.000000 15 S 5.869645 4.874251 3.577650 3.577798 0.000000 16 O 5.808387 5.222930 4.805312 4.807162 1.405052 17 O 6.995699 5.677208 3.419043 3.420817 1.406266 18 H 5.937886 5.614201 3.721467 1.799556 4.180768 19 H 4.766759 2.439479 1.799552 3.721453 4.181418 16 17 18 19 16 O 0.000000 17 O 2.630934 0.000000 18 H 5.085430 4.374352 0.000000 19 H 5.082169 4.371850 5.100373 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4174173 0.5715658 0.5454089 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5412173027 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000372 0.000000 -0.000459 Rot= 1.000000 0.000000 0.000047 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132202447494E-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=6.57D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.47D-06 Max=4.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.26D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.42D-08 Max=2.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.54D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094740 -0.000002934 -0.000114117 2 6 0.000095029 0.000003154 -0.000114655 3 6 0.000053035 -0.000004312 -0.000056201 4 6 0.000004724 0.000002759 -0.000005550 5 6 0.000004620 -0.000002705 -0.000005371 6 6 0.000052638 0.000004355 -0.000055810 7 6 0.000135719 0.000003818 -0.000160303 8 6 0.000137003 -0.000003781 -0.000161577 9 1 0.000004589 -0.000000463 -0.000005144 10 1 -0.000004201 -0.000000617 0.000001805 11 1 -0.000004213 0.000000621 0.000001821 12 1 0.000004532 0.000000464 -0.000005094 13 1 0.000015226 -0.000000103 -0.000015829 14 1 0.000015359 0.000000111 -0.000015944 15 16 -0.000275793 0.000007480 0.000477113 16 8 -0.000446487 -0.000004459 0.000211791 17 8 0.000090645 -0.000003388 0.000051081 18 1 0.000011498 -0.000000267 -0.000014090 19 1 0.000011338 0.000000266 -0.000013926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477113 RMS 0.000111277 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 = 0.015168152 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 = 13.43561 # 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 0.927763 -0.743820 -0.994423 2 6 0 0.927949 0.744090 -0.994587 3 6 0 1.959131 1.416463 -0.185282 4 6 0 2.869802 0.729207 0.530246 5 6 0 2.869765 -0.729096 0.530222 6 6 0 1.959000 -1.416276 -0.185257 7 6 0 0.036337 -1.470103 -1.689444 8 6 0 0.036927 1.470442 -1.690056 9 1 0 1.949005 2.506581 -0.196705 10 1 0 3.630779 1.228989 1.128066 11 1 0 3.630756 -1.228941 1.127970 12 1 0 1.948796 -2.506396 -0.196698 13 1 0 -0.742794 -1.039817 -2.303278 14 1 0 -0.742086 1.040195 -2.304061 15 16 0 -2.105947 0.001552 0.862324 16 8 0 -1.951360 -0.002420 2.258896 17 8 0 -3.145030 -0.001422 -0.085279 18 1 0 0.028990 2.550294 -1.701105 19 1 0 0.028121 -2.549962 -1.700241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487909 0.000000 3 C 2.526906 1.473227 0.000000 4 C 2.875055 2.469034 1.346708 0.000000 5 C 2.469035 2.875060 2.438160 1.458303 0.000000 6 C 1.473227 2.526908 2.832740 2.438156 1.346708 7 C 1.343570 2.486051 3.780464 4.218118 3.674823 8 C 2.486050 1.343571 2.441747 3.674826 4.218124 9 H 3.499199 2.187589 1.090225 2.129644 3.441777 10 H 3.962730 3.470745 2.134112 1.089154 2.184183 11 H 3.470745 3.962734 3.393689 2.184186 1.089153 12 H 2.187591 3.499202 3.922890 3.441777 2.129646 13 H 2.142773 2.772432 4.221329 4.920280 4.601723 14 H 2.772410 2.142760 3.453604 4.601712 4.920267 15 S 3.634073 3.633732 4.429934 5.039627 5.040025 16 O 4.407166 4.408271 4.824851 5.173695 5.172971 17 O 4.238554 4.239314 5.298383 6.090230 6.089837 18 H 3.486887 2.137679 2.703468 4.045430 4.878855 19 H 2.137682 3.486892 4.664379 4.878850 4.045425 6 7 8 9 10 6 C 0.000000 7 C 2.441743 0.000000 8 C 3.780466 2.940545 0.000000 9 H 3.922887 4.658389 2.638129 0.000000 10 H 3.393684 5.305042 4.573388 2.493115 0.000000 11 H 2.134111 4.573383 5.305048 4.305482 2.457930 12 H 1.090228 2.638124 4.658390 5.012977 4.305481 13 H 3.453610 1.081195 2.699149 4.925482 6.004144 14 H 4.221309 2.699129 1.081192 3.719303 5.562112 15 S 4.430740 3.642344 3.642004 4.882556 5.872584 16 O 4.823255 4.657727 4.660132 5.247658 5.827129 17 O 5.297445 3.853760 3.855716 5.679057 6.992689 18 H 4.664378 4.020421 1.079939 2.439588 4.766858 19 H 2.703463 1.079944 4.020426 5.614182 5.937923 11 12 13 14 15 11 H 0.000000 12 H 2.493116 0.000000 13 H 5.562119 3.719300 0.000000 14 H 6.004129 4.925459 2.080013 0.000000 15 S 5.873197 4.883879 3.600511 3.600680 0.000000 16 O 5.826094 5.245099 4.832211 4.834250 1.405107 17 O 6.992142 5.677532 3.430528 3.432506 1.406291 18 H 5.937929 5.614180 3.721178 1.799587 4.198239 19 H 4.766850 2.439577 1.799583 3.721162 4.198954 16 17 18 19 16 O 0.000000 17 O 2.630590 0.000000 18 H 5.110749 4.381387 0.000000 19 H 5.107160 4.378589 5.100256 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4117810 0.5695166 0.5427050 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.3003426961 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000370 0.000000 -0.000453 Rot= 1.000000 0.000001 0.000044 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132669105124E-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=6.58D-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=6.35D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.41D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.69D-09 Max=5.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000087862 -0.000002699 -0.000105014 2 6 0.000088170 0.000002933 -0.000105593 3 6 0.000050465 -0.000003970 -0.000053316 4 6 0.000006823 0.000002544 -0.000008135 5 6 0.000006714 -0.000002483 -0.000007942 6 6 0.000050044 0.000004015 -0.000052899 7 6 0.000124673 0.000003475 -0.000146127 8 6 0.000126046 -0.000003448 -0.000147487 9 1 0.000004361 -0.000000429 -0.000004861 10 1 -0.000003590 -0.000000565 0.000001304 11 1 -0.000003603 0.000000571 0.000001321 12 1 0.000004301 0.000000429 -0.000004808 13 1 0.000013940 -0.000000108 -0.000014371 14 1 0.000014084 0.000000116 -0.000014494 15 16 -0.000260991 0.000007903 0.000449813 16 8 -0.000427026 -0.000004729 0.000190287 17 8 0.000096737 -0.000003553 0.000047871 18 1 0.000010582 -0.000000245 -0.000012861 19 1 0.000010410 0.000000242 -0.000012686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449813 RMS 0.000104750 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.016956785 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.67990 # 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 0.932871 -0.743803 -1.000467 2 6 0 0.933084 0.744080 -1.000661 3 6 0 1.962003 1.416456 -0.188476 4 6 0 2.870482 0.729207 0.529842 5 6 0 2.870436 -0.729094 0.529828 6 6 0 1.961846 -1.416265 -0.188424 7 6 0 0.043385 -1.470058 -1.697982 8 6 0 0.044054 1.470405 -1.698686 9 1 0 1.952060 2.506571 -0.200130 10 1 0 3.629730 1.228982 1.129851 11 1 0 3.629696 -1.228934 1.129766 12 1 0 1.951810 -2.506382 -0.200079 13 1 0 -0.734270 -1.039623 -2.313585 14 1 0 -0.733473 1.040009 -2.314473 15 16 0 -2.111165 0.001741 0.871688 16 8 0 -1.969754 -0.002648 2.269709 17 8 0 -3.142056 -0.001591 -0.084855 18 1 0 0.036168 2.550243 -1.709930 19 1 0 0.035181 -2.549902 -1.708929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487883 0.000000 3 C 2.526887 1.473230 0.000000 4 C 2.875055 2.469043 1.346710 0.000000 5 C 2.469044 2.875060 2.438154 1.458301 0.000000 6 C 1.473231 2.526889 2.832721 2.438150 1.346709 7 C 1.343562 2.486006 3.780432 4.218109 3.674831 8 C 2.486006 1.343563 2.441756 3.674835 4.218117 9 H 3.499173 2.187586 1.090222 2.129643 3.441770 10 H 3.962724 3.470750 2.134114 1.089147 2.184174 11 H 3.470750 3.962728 3.393678 2.184177 1.089147 12 H 2.187588 3.499177 3.922869 3.441770 2.129646 13 H 2.142697 2.772262 4.221173 4.920170 4.601666 14 H 2.772238 2.142683 3.453573 4.601654 4.920156 15 S 3.650610 3.650234 4.440277 5.046075 5.046517 16 O 4.434930 4.436146 4.849252 5.195252 5.194454 17 O 4.241963 4.242816 5.298396 6.087900 6.087459 18 H 3.486855 2.137697 2.703542 4.045502 4.878898 19 H 2.137700 3.486860 4.664378 4.878892 4.045497 6 7 8 9 10 6 C 0.000000 7 C 2.441752 0.000000 8 C 3.780434 2.940463 0.000000 9 H 3.922865 4.658344 2.638142 0.000000 10 H 3.393673 5.305028 4.573398 2.493122 0.000000 11 H 2.134113 4.573393 5.305035 4.305471 2.457916 12 H 1.090226 2.638137 4.658346 5.012953 4.305470 13 H 3.453580 1.081198 2.698912 4.925297 6.004024 14 H 4.221151 2.698890 1.081195 3.719319 5.562069 15 S 4.441170 3.662169 3.661797 4.892112 5.876277 16 O 4.847496 4.684933 4.687587 5.270381 5.845546 17 O 5.297343 3.860778 3.862967 5.679276 6.989055 18 H 4.664376 4.020325 1.079925 2.439682 4.766946 19 H 2.703536 1.079931 4.020330 5.614162 5.937964 11 12 13 14 15 11 H 0.000000 12 H 2.493123 0.000000 13 H 5.562077 3.719316 0.000000 14 H 6.004009 4.925271 2.079632 0.000000 15 S 5.876958 4.893581 3.623016 3.623210 0.000000 16 O 5.844407 5.267562 4.858840 4.861095 1.405162 17 O 6.988440 5.677563 3.441247 3.443456 1.406315 18 H 5.937970 5.614160 3.720902 1.799618 4.215525 19 H 4.766936 2.439670 1.799613 3.720884 4.216310 16 17 18 19 16 O 0.000000 17 O 2.630260 0.000000 18 H 5.136001 4.387918 0.000000 19 H 5.132040 4.384785 5.100145 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4063890 0.5674460 0.5400250 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0634537982 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000369 0.000000 -0.000447 Rot= 1.000000 0.000001 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133105750726E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.42D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.57D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.54D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.75D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081139 -0.000002448 -0.000096126 2 6 0.000081464 0.000002694 -0.000096748 3 6 0.000047973 -0.000003608 -0.000050473 4 6 0.000008950 0.000002322 -0.000010562 5 6 0.000008834 -0.000002252 -0.000010355 6 6 0.000047524 0.000003656 -0.000050028 7 6 0.000113835 0.000003124 -0.000132348 8 6 0.000115312 -0.000003106 -0.000133805 9 1 0.000004143 -0.000000391 -0.000004586 10 1 -0.000002974 -0.000000510 0.000000836 11 1 -0.000002986 0.000000517 0.000000854 12 1 0.000004078 0.000000392 -0.000004529 13 1 0.000012666 -0.000000109 -0.000012963 14 1 0.000012821 0.000000117 -0.000013094 15 16 -0.000246864 0.000008357 0.000422990 16 8 -0.000407719 -0.000005021 0.000168846 17 8 0.000102617 -0.000003728 0.000045241 18 1 0.000009685 -0.000000221 -0.000011668 19 1 0.000009500 0.000000218 -0.000011480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422990 RMS 0.000098413 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 147 Maximum DWI gradient std dev = 0.019079528 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.92419 # 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 0.937913 -0.743786 -1.006379 2 6 0 0.938156 0.744071 -1.006608 3 6 0 1.964931 1.416449 -0.191709 4 6 0 2.871329 0.729207 0.529243 5 6 0 2.871272 -0.729092 0.529240 6 6 0 1.964746 -1.416253 -0.191627 7 6 0 0.050262 -1.470015 -1.706239 8 6 0 0.051020 1.470372 -1.707049 9 1 0 1.955168 2.506560 -0.203589 10 1 0 3.628939 1.228976 1.131311 11 1 0 3.628892 -1.228927 1.131239 12 1 0 1.954871 -2.506368 -0.203489 13 1 0 -0.726004 -1.039436 -2.323500 14 1 0 -0.725105 1.039832 -2.324507 15 16 0 -2.116370 0.001957 0.881061 16 8 0 -1.988529 -0.002907 2.280440 17 8 0 -3.138697 -0.001781 -0.084663 18 1 0 0.043186 2.550195 -1.718482 19 1 0 0.042063 -2.549846 -1.717322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487857 0.000000 3 C 2.526869 1.473234 0.000000 4 C 2.875055 2.469051 1.346711 0.000000 5 C 2.469052 2.875060 2.438148 1.458299 0.000000 6 C 1.473234 2.526871 2.832702 2.438144 1.346710 7 C 1.343554 2.485964 3.780401 4.218101 3.674838 8 C 2.485963 1.343555 2.441765 3.674842 4.218109 9 H 3.499147 2.187583 1.090220 2.129643 3.441763 10 H 3.962717 3.470755 2.134116 1.089141 2.184165 11 H 3.470755 3.962722 3.393666 2.184168 1.089140 12 H 2.187585 3.499151 3.922847 3.441763 2.129646 13 H 2.142624 2.772099 4.221023 4.920065 4.601612 14 H 2.772072 2.142609 3.453543 4.601599 4.920050 15 S 3.667043 3.666627 4.450690 5.052703 5.053195 16 O 4.462751 4.464095 4.874007 5.217365 5.216484 17 O 4.244866 4.245822 5.298099 6.085362 6.084865 18 H 3.486824 2.137714 2.703612 4.045572 4.878939 19 H 2.137718 3.486830 4.664376 4.878933 4.045566 6 7 8 9 10 6 C 0.000000 7 C 2.441760 0.000000 8 C 3.780404 2.940387 0.000000 9 H 3.922843 4.658302 2.638154 0.000000 10 H 3.393661 5.305014 4.573408 2.493128 0.000000 11 H 2.134115 4.573401 5.305022 4.305460 2.457903 12 H 1.090224 2.638148 4.658304 5.012928 4.305460 13 H 3.453550 1.081202 2.698687 4.925119 6.003910 14 H 4.220999 2.698662 1.081198 3.719335 5.562028 15 S 4.451683 3.681727 3.681322 4.901727 5.880201 16 O 4.872067 4.711972 4.714910 5.293447 5.864637 17 O 5.296914 3.867128 3.869581 5.679206 6.985288 18 H 4.664374 4.020234 1.079912 2.439770 4.767029 19 H 2.703607 1.079919 4.020240 5.614143 5.938003 11 12 13 14 15 11 H 0.000000 12 H 2.493130 0.000000 13 H 5.562036 3.719331 0.000000 14 H 6.003893 4.925091 2.079268 0.000000 15 S 5.880960 4.903360 3.645110 3.645335 0.000000 16 O 5.863378 5.290333 4.885144 4.887646 1.405215 17 O 6.984595 5.677280 3.451117 3.453590 1.406339 18 H 5.938010 5.614140 3.720638 1.799648 4.232590 19 H 4.767018 2.439757 1.799643 3.720618 4.233453 16 17 18 19 16 O 0.000000 17 O 2.629943 0.000000 18 H 5.161160 4.393896 0.000000 19 H 5.156773 4.390381 5.100040 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4012548 0.5653537 0.5373702 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8308186800 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000367 0.000000 -0.000440 Rot= 1.000000 0.000001 0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133513270039E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.60D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.24D-07 Max=6.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=2.64D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.78D-09 Max=5.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074606 -0.000002176 -0.000087481 2 6 0.000074954 0.000002439 -0.000088153 3 6 0.000045570 -0.000003225 -0.000047696 4 6 0.000011099 0.000002083 -0.000012825 5 6 0.000010977 -0.000002005 -0.000012601 6 6 0.000045090 0.000003274 -0.000047219 7 6 0.000103245 0.000002764 -0.000119004 8 6 0.000104831 -0.000002754 -0.000120567 9 1 0.000003932 -0.000000352 -0.000004315 10 1 -0.000002354 -0.000000452 0.000000404 11 1 -0.000002367 0.000000460 0.000000423 12 1 0.000003863 0.000000353 -0.000004254 13 1 0.000011407 -0.000000105 -0.000011605 14 1 0.000011575 0.000000113 -0.000011747 15 16 -0.000233499 0.000008837 0.000396728 16 8 -0.000388618 -0.000005337 0.000147492 17 8 0.000108264 -0.000003911 0.000043248 18 1 0.000008812 -0.000000197 -0.000010515 19 1 0.000008613 0.000000192 -0.000010313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396728 RMS 0.000092298 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 = 0.021601879 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 14.16848 # 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 0.942879 -0.743769 -1.012143 2 6 0 0.943157 0.744062 -1.012412 3 6 0 1.967924 1.416442 -0.194985 4 6 0 2.872364 0.729207 0.528430 5 6 0 2.872295 -0.729089 0.528441 6 6 0 1.967706 -1.416240 -0.194867 7 6 0 0.056942 -1.469974 -1.714181 8 6 0 0.057803 1.470341 -1.715113 9 1 0 1.958337 2.506550 -0.207085 10 1 0 3.628441 1.228969 1.132415 11 1 0 3.628381 -1.228920 1.132357 12 1 0 1.957987 -2.506352 -0.206927 13 1 0 -0.718034 -1.039257 -2.332973 14 1 0 -0.717017 1.039662 -2.334119 15 16 0 -2.121562 0.002202 0.890435 16 8 0 -2.007705 -0.003205 2.291072 17 8 0 -3.134927 -0.001996 -0.084721 18 1 0 0.050021 2.550150 -1.726730 19 1 0 0.048743 -2.549791 -1.725388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526851 1.473237 0.000000 4 C 2.875055 2.469060 1.346712 0.000000 5 C 2.469060 2.875061 2.438142 1.458297 0.000000 6 C 1.473237 2.526853 2.832682 2.438137 1.346712 7 C 1.343547 2.485923 3.780371 4.218093 3.674844 8 C 2.485923 1.343548 2.441773 3.674850 4.218103 9 H 3.499121 2.187580 1.090218 2.129642 3.441755 10 H 3.962710 3.470759 2.134117 1.089134 2.184155 11 H 3.470759 3.962716 3.393655 2.184159 1.089133 12 H 2.187582 3.499125 3.922825 3.441756 2.129646 13 H 2.142554 2.771943 4.220879 4.919965 4.601561 14 H 2.771914 2.142538 3.453515 4.601546 4.919948 15 S 3.683351 3.682891 4.461177 5.059534 5.060082 16 O 4.490613 4.492104 4.899133 5.240077 5.239101 17 O 4.247216 4.248292 5.297472 6.082612 6.082052 18 H 3.486794 2.137731 2.703680 4.045639 4.878979 19 H 2.137736 3.486801 4.664375 4.878972 4.045633 6 7 8 9 10 6 C 0.000000 7 C 2.441767 0.000000 8 C 3.780374 2.940315 0.000000 9 H 3.922821 4.658261 2.638163 0.000000 10 H 3.393649 5.304999 4.573416 2.493135 0.000000 11 H 2.134116 4.573409 5.305009 4.305449 2.457889 12 H 1.090222 2.638156 4.658263 5.012903 4.305448 13 H 3.453523 1.081207 2.698473 4.924948 6.003800 14 H 4.220853 2.698446 1.081203 3.719349 5.561988 15 S 4.462284 3.700974 3.700533 4.911403 5.884390 16 O 4.896984 4.738800 4.742065 5.316874 5.884461 17 O 5.296139 3.872742 3.875498 5.678831 6.981393 18 H 4.664373 4.020149 1.079899 2.439855 4.767108 19 H 2.703674 1.079907 4.020156 5.614124 5.938039 11 12 13 14 15 11 H 0.000000 12 H 2.493137 0.000000 13 H 5.561997 3.719345 0.000000 14 H 6.003782 4.924917 2.078920 0.000000 15 S 5.885238 4.913224 3.666728 3.666991 0.000000 16 O 5.883065 5.313422 4.911054 4.913842 1.405267 17 O 6.980613 5.676663 3.460047 3.462822 1.406363 18 H 5.938047 5.614120 3.720387 1.799678 4.249396 19 H 4.767097 2.439840 1.799673 3.720365 4.250344 16 17 18 19 16 O 0.000000 17 O 2.629643 0.000000 18 H 5.186192 4.399266 0.000000 19 H 5.181315 4.395316 5.099941 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963942 0.5632391 0.5347426 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6027462308 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_ts_IRC_pm6.chk" B after Tr= 0.000364 0.000000 -0.000431 Rot= 1.000000 0.000001 0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133892659811E-01 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.58D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.00D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.37D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.23D-07 Max=6.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=2.72D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.78D-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 0.000068285 -0.000001882 -0.000079109 2 6 0.000068662 0.000002164 -0.000079833 3 6 0.000043267 -0.000002822 -0.000044986 4 6 0.000013267 0.000001832 -0.000014925 5 6 0.000013138 -0.000001744 -0.000014684 6 6 0.000042752 0.000002875 -0.000044469 7 6 0.000092937 0.000002395 -0.000106123 8 6 0.000094645 -0.000002394 -0.000107809 9 1 0.000003730 -0.000000311 -0.000004051 10 1 -0.000001734 -0.000000392 0.000000006 11 1 -0.000001748 0.000000400 0.000000026 12 1 0.000003658 0.000000311 -0.000003986 13 1 0.000010170 -0.000000096 -0.000010304 14 1 0.000010350 0.000000104 -0.000010454 15 16 -0.000220965 0.000009364 0.000371091 16 8 -0.000369787 -0.000005683 0.000126255 17 8 0.000113653 -0.000004115 0.000041952 18 1 0.000007967 -0.000000172 -0.000009407 19 1 0.000007753 0.000000166 -0.000009188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371091 RMS 0.000086434 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 = 0.024600260 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 = 14.41277 # 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 -14.41277 2 -0.01735 -14.16848 3 -0.01731 -13.92419 4 -0.01727 -13.67990 5 -0.01722 -13.43561 6 -0.01717 -13.19131 7 -0.01712 -12.94701 8 -0.01706 -12.70272 9 -0.01700 -12.45842 10 -0.01694 -12.21412 11 -0.01688 -11.96982 12 -0.01681 -11.72551 13 -0.01673 -11.48121 14 -0.01666 -11.23691 15 -0.01658 -10.99261 16 -0.01650 -10.74830 17 -0.01641 -10.50400 18 -0.01632 -10.25970 19 -0.01623 -10.01540 20 -0.01614 -9.77109 21 -0.01604 -9.52679 22 -0.01593 -9.28249 23 -0.01583 -9.03818 24 -0.01572 -8.79388 25 -0.01560 -8.54958 26 -0.01548 -8.30528 27 -0.01536 -8.06098 28 -0.01523 -7.81667 29 -0.01509 -7.57237 30 -0.01495 -7.32807 31 -0.01480 -7.08377 32 -0.01464 -6.83947 33 -0.01447 -6.59517 34 -0.01429 -6.35087 35 -0.01409 -6.10657 36 -0.01388 -5.86227 37 -0.01366 -5.61797 38 -0.01341 -5.37367 39 -0.01315 -5.12937 40 -0.01286 -4.88508 41 -0.01255 -4.64080 42 -0.01221 -4.39653 43 -0.01184 -4.15227 44 -0.01143 -3.90801 45 -0.01098 -3.66377 46 -0.01049 -3.41952 47 -0.00994 -3.17528 48 -0.00935 -2.93105 49 -0.00869 -2.68681 50 -0.00797 -2.44256 51 -0.00718 -2.19831 52 -0.00633 -1.95406 53 -0.00543 -1.70980 54 -0.00448 -1.46553 55 -0.00351 -1.22126 56 -0.00254 -0.97699 57 -0.00162 -0.73272 58 -0.00082 -0.48847 59 -0.00023 -0.24424 60 0.00000 0.00000 61 -0.00030 0.24426 62 -0.00137 0.48848 63 -0.00340 0.73273 64 -0.00648 0.97701 65 -0.01053 1.22128 66 -0.01537 1.46556 67 -0.02078 1.70983 68 -0.02655 1.95410 69 -0.03252 2.19837 70 -0.03854 2.44264 71 -0.04448 2.68691 72 -0.05024 2.93118 73 -0.05572 3.17545 74 -0.06083 3.41970 75 -0.06549 3.66394 76 -0.06964 3.90814 77 -0.07325 4.15228 78 -0.07631 4.39630 79 -0.07884 4.64016 80 -0.08093 4.88393 81 -0.08267 5.12777 82 -0.08414 5.37174 83 -0.08540 5.61579 84 -0.08648 5.85983 85 -0.08740 6.10381 86 -0.08822 6.34775 87 -0.08895 6.59172 88 -0.08963 6.83577 89 -0.09026 7.07990 90 -0.09087 7.32411 91 -0.09145 7.56836 92 -0.09202 7.81264 93 -0.09257 8.05692 94 -0.09310 8.30122 95 -0.09362 8.54552 96 -0.09413 8.78981 97 -0.09462 9.03412 98 -0.09510 9.27842 99 -0.09556 9.52272 100 -0.09601 9.76702 101 -0.09645 10.01132 102 -0.09687 10.25562 103 -0.09728 10.49992 104 -0.09768 10.74423 105 -0.09807 10.98853 106 -0.09845 11.23283 107 -0.09881 11.47713 108 -0.09916 11.72143 109 -0.09950 11.96574 110 -0.09983 12.21004 111 -0.10014 12.45434 112 -0.10045 12.69864 113 -0.10075 12.94294 114 -0.10103 13.18725 115 -0.10130 13.43155 116 -0.10157 13.67585 117 -0.10182 13.92015 118 -0.10207 14.16446 119 -0.10230 14.40876 120 -0.10252 14.65306 121 -0.10274 14.89736 122 -0.10295 15.14166 123 -0.10314 15.38597 124 -0.10333 15.63027 125 -0.10351 15.87457 126 -0.10369 16.11887 127 -0.10385 16.36317 128 -0.10400 16.60748 129 -0.10415 16.85178 130 -0.10429 17.09608 131 -0.10442 17.34038 132 -0.10455 17.58468 133 -0.10467 17.82898 134 -0.10478 18.07329 135 -0.10488 18.31759 136 -0.10498 18.56189 137 -0.10507 18.80619 138 -0.10515 19.05050 139 -0.10523 19.29480 140 -0.10529 19.53910 141 -0.10536 19.78341 142 -0.10541 20.02771 143 -0.10546 20.27202 144 -0.10551 20.51632 145 -0.10555 20.76063 -------------------------------------------------------------------------- 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 0.942879 -0.743769 -1.012143 2 6 0 0.943157 0.744062 -1.012412 3 6 0 1.967924 1.416442 -0.194985 4 6 0 2.872364 0.729207 0.528430 5 6 0 2.872295 -0.729089 0.528441 6 6 0 1.967706 -1.416240 -0.194867 7 6 0 0.056942 -1.469974 -1.714181 8 6 0 0.057803 1.470341 -1.715113 9 1 0 1.958337 2.506550 -0.207085 10 1 0 3.628441 1.228969 1.132415 11 1 0 3.628381 -1.228920 1.132357 12 1 0 1.957987 -2.506352 -0.206927 13 1 0 -0.718034 -1.039257 -2.332973 14 1 0 -0.717017 1.039662 -2.334119 15 16 0 -2.121562 0.002202 0.890435 16 8 0 -2.007705 -0.003205 2.291072 17 8 0 -3.134927 -0.001996 -0.084721 18 1 0 0.050021 2.550150 -1.726730 19 1 0 0.048743 -2.549791 -1.725388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526851 1.473237 0.000000 4 C 2.875055 2.469060 1.346712 0.000000 5 C 2.469060 2.875061 2.438142 1.458297 0.000000 6 C 1.473237 2.526853 2.832682 2.438137 1.346712 7 C 1.343547 2.485923 3.780371 4.218093 3.674844 8 C 2.485923 1.343548 2.441773 3.674850 4.218103 9 H 3.499121 2.187580 1.090218 2.129642 3.441755 10 H 3.962710 3.470759 2.134117 1.089134 2.184155 11 H 3.470759 3.962716 3.393655 2.184159 1.089133 12 H 2.187582 3.499125 3.922825 3.441756 2.129646 13 H 2.142554 2.771943 4.220879 4.919965 4.601561 14 H 2.771914 2.142538 3.453515 4.601546 4.919948 15 S 3.683351 3.682891 4.461177 5.059534 5.060082 16 O 4.490613 4.492104 4.899133 5.240077 5.239101 17 O 4.247216 4.248292 5.297472 6.082612 6.082052 18 H 3.486794 2.137731 2.703680 4.045639 4.878979 19 H 2.137736 3.486801 4.664375 4.878972 4.045633 6 7 8 9 10 6 C 0.000000 7 C 2.441767 0.000000 8 C 3.780374 2.940315 0.000000 9 H 3.922821 4.658261 2.638163 0.000000 10 H 3.393649 5.304999 4.573416 2.493135 0.000000 11 H 2.134116 4.573409 5.305009 4.305449 2.457889 12 H 1.090222 2.638156 4.658263 5.012903 4.305448 13 H 3.453523 1.081207 2.698473 4.924948 6.003800 14 H 4.220853 2.698446 1.081203 3.719349 5.561988 15 S 4.462284 3.700974 3.700533 4.911403 5.884390 16 O 4.896984 4.738800 4.742065 5.316874 5.884461 17 O 5.296139 3.872742 3.875498 5.678831 6.981393 18 H 4.664373 4.020149 1.079899 2.439855 4.767108 19 H 2.703674 1.079907 4.020156 5.614124 5.938039 11 12 13 14 15 11 H 0.000000 12 H 2.493137 0.000000 13 H 5.561997 3.719345 0.000000 14 H 6.003782 4.924917 2.078920 0.000000 15 S 5.885238 4.913224 3.666728 3.666991 0.000000 16 O 5.883065 5.313422 4.911054 4.913842 1.405267 17 O 6.980613 5.676663 3.460047 3.462822 1.406363 18 H 5.938047 5.614120 3.720387 1.799678 4.249396 19 H 4.767097 2.439840 1.799673 3.720365 4.250344 16 17 18 19 16 O 0.000000 17 O 2.629643 0.000000 18 H 5.186192 4.399266 0.000000 19 H 5.181315 4.395316 5.099941 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963942 0.5632391 0.5347426 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18904 -1.12186 -1.09415 -1.01718 -0.99465 Alpha occ. eigenvalues -- -0.90693 -0.84011 -0.77172 -0.73763 -0.72375 Alpha occ. eigenvalues -- -0.63252 -0.60973 -0.59671 -0.56232 -0.54734 Alpha occ. eigenvalues -- -0.54249 -0.53175 -0.52822 -0.51054 -0.49753 Alpha occ. eigenvalues -- -0.49089 -0.45240 -0.44290 -0.44192 -0.43091 Alpha occ. eigenvalues -- -0.40443 -0.40332 -0.35284 -0.32381 Alpha virt. eigenvalues -- -0.03313 -0.01611 0.01398 0.03361 0.03433 Alpha virt. eigenvalues -- 0.08980 0.11232 0.13537 0.13851 0.14948 Alpha virt. eigenvalues -- 0.16351 0.18497 0.19250 0.19411 0.20736 Alpha virt. eigenvalues -- 0.21034 0.21336 0.21539 0.21852 0.22034 Alpha virt. eigenvalues -- 0.22264 0.22367 0.23563 0.30594 0.31318 Alpha virt. eigenvalues -- 0.31589 0.32845 0.35398 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.946419 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.946289 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.174393 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.132981 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.133079 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174266 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.369026 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.369136 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847571 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851649 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851634 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847560 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.836001 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.836012 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.856727 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.567729 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.576386 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841583 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.841560 Mulliken charges: 1 1 C 0.053581 2 C 0.053711 3 C -0.174393 4 C -0.132981 5 C -0.133079 6 C -0.174266 7 C -0.369026 8 C -0.369136 9 H 0.152429 10 H 0.148351 11 H 0.148366 12 H 0.152440 13 H 0.163999 14 H 0.163988 15 S 1.143273 16 O -0.567729 17 O -0.576386 18 H 0.158417 19 H 0.158440 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053581 2 C 0.053711 3 C -0.021964 4 C 0.015370 5 C 0.015287 6 C -0.021825 7 C -0.046587 8 C -0.046730 15 S 1.143273 16 O -0.567729 17 O -0.576386 APT charges: 1 1 C 0.053581 2 C 0.053711 3 C -0.174393 4 C -0.132981 5 C -0.133079 6 C -0.174266 7 C -0.369026 8 C -0.369136 9 H 0.152429 10 H 0.148351 11 H 0.148366 12 H 0.152440 13 H 0.163999 14 H 0.163988 15 S 1.143273 16 O -0.567729 17 O -0.576386 18 H 0.158417 19 H 0.158440 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.053581 2 C 0.053711 3 C -0.021964 4 C 0.015370 5 C 0.015287 6 C -0.021825 7 C -0.046587 8 C -0.046730 15 S 1.143273 16 O -0.567729 17 O -0.576386 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4962 Y= 0.0208 Z= -0.6506 Tot= 2.5797 N-N= 3.206027462308D+02 E-N=-5.697981842798D+02 KE=-3.403488143931D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.169 0.031 70.631 51.871 -0.046 77.911 This type of calculation cannot be archived. A great many people think they are thinking when they are merely rearranging their prejudices. -- William James Job cpu time: 0 days 0 hours 7 minutes 12.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 13:50:36 2018.