Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5728. 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 14-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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; --------------- chelotropic IRC --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.65605 0.72992 -0.64526 C 0.65605 -0.72992 -0.64526 C 1.80164 -1.41358 -0.05878 C 2.85283 -0.72399 0.44645 C 2.85283 0.72399 0.44645 C 1.80165 1.41358 -0.05878 C -0.48516 1.41321 -0.99084 C -0.48516 -1.41321 -0.99084 H 1.7839 -2.50333 -0.05894 H 3.71958 -1.23183 0.86827 H 3.71958 1.23183 0.86827 H 1.7839 2.50333 -0.05894 H -0.60156 2.46557 -0.75836 H -0.60156 -2.46557 -0.75836 S -1.81078 0. 0.37047 O -3.12575 0. -0.18045 O -1.42182 0. 1.74025 H -1.17755 1.09227 -1.76334 H -1.17755 -1.09226 -1.76334 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 0.656046 0.729924 -0.645262 2 6 0 0.656046 -0.729922 -0.645263 3 6 0 1.801644 -1.413580 -0.058782 4 6 0 2.852832 -0.723993 0.446447 5 6 0 2.852833 0.723992 0.446448 6 6 0 1.801645 1.413580 -0.058780 7 6 0 -0.485162 1.413209 -0.990837 8 6 0 -0.485162 -1.413207 -0.990840 9 1 0 1.783903 -2.503327 -0.058940 10 1 0 3.719581 -1.231828 0.868269 11 1 0 3.719582 1.231826 0.868270 12 1 0 1.783904 2.503327 -0.058938 13 1 0 -0.601559 2.465573 -0.758356 14 1 0 -0.601560 -2.465571 -0.758360 15 16 0 -1.810782 0.000000 0.370473 16 8 0 -3.125750 0.000001 -0.180454 17 8 0 -1.421823 -0.000002 1.740251 18 1 0 -1.177547 1.092266 -1.763337 19 1 0 -1.177547 -1.092263 -1.763339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459846 0.000000 3 C 2.500193 1.457307 0.000000 4 C 2.851591 2.453107 1.354911 0.000000 5 C 2.453108 2.851591 2.435050 1.447985 0.000000 6 C 1.457307 2.500192 2.827160 2.435050 1.354911 7 C 1.374284 2.452506 3.753524 4.216115 3.699056 8 C 2.452507 1.374284 2.469456 3.699056 4.216115 9 H 3.474154 2.181926 1.089891 2.136365 3.437094 10 H 3.940113 3.453684 2.137976 1.089534 2.180463 11 H 3.453685 3.940113 3.396481 2.180463 1.089533 12 H 2.181925 3.474153 3.916947 3.437094 2.136365 13 H 2.146355 3.435920 4.616559 4.853627 4.051849 14 H 3.435921 2.146355 2.715048 4.051849 4.853628 15 S 2.765818 2.765817 3.902831 4.720088 4.720089 16 O 3.879538 3.879538 5.127595 6.054801 6.054802 17 O 3.246691 3.246691 3.952906 4.524463 4.524464 18 H 2.177946 2.816473 4.249747 4.942256 4.611154 19 H 2.816474 2.177946 3.447367 4.611153 4.942257 6 7 8 9 10 6 C 0.000000 7 C 2.469457 0.000000 8 C 3.753525 2.826416 0.000000 9 H 3.916947 4.621292 2.684298 0.000000 10 H 3.396481 5.303995 4.600983 2.494649 0.000000 11 H 2.137975 4.600984 5.303995 4.307893 2.463654 12 H 1.089891 2.684298 4.621292 5.006654 4.307893 13 H 2.715048 1.084004 3.887484 5.556040 5.915144 14 H 4.616559 3.887484 1.084004 2.486171 4.779153 15 S 3.902832 2.368036 2.368036 4.401455 5.687716 16 O 5.127595 3.102673 3.102674 5.512360 7.033902 17 O 3.952907 3.214551 3.214551 4.447517 5.358338 18 H 3.447367 1.085890 2.711742 4.960186 6.025664 19 H 4.249748 2.711742 1.085890 3.696791 5.561178 11 12 13 14 15 11 H 0.000000 12 H 2.494650 0.000000 13 H 4.779153 2.486171 0.000000 14 H 5.915145 5.556040 4.931144 0.000000 15 S 5.687717 4.401455 2.969095 2.969094 0.000000 16 O 7.033903 5.512360 3.575550 3.575550 1.425714 17 O 5.358339 4.447519 3.604848 3.604847 1.423931 18 H 5.561178 3.696791 1.796586 3.741650 2.479350 19 H 6.025664 4.960186 3.741651 1.796585 2.479350 16 17 18 19 16 O 0.000000 17 O 2.567582 0.000000 18 H 2.737527 3.678022 0.000000 19 H 2.737528 3.678022 2.184529 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0052774 0.7011205 0.6546370 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7116820656 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.400173706339E-02 A.U. after 19 cycles NFock= 18 Conv=0.86D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=9.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=3.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=6.82D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.64D-05 Max=8.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.98D-06 Max=8.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=2.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.68D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.04D-08 Max=8.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.32D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948791 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948791 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172170 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125512 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125512 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172170 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 4.412626 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412626 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844514 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849773 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844514 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 0.834116 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834116 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659637 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.672865 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.643899 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824297 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 0.824297 Mulliken charges: 1 1 C 0.051209 2 C 0.051209 3 C -0.172170 4 C -0.125512 5 C -0.125512 6 C -0.172170 7 C -0.412626 8 C -0.412626 9 H 0.155486 10 H 0.150227 11 H 0.150227 12 H 0.155486 13 H 0.165884 14 H 0.165884 15 S 1.340363 16 O -0.672865 17 O -0.643899 18 H 0.175703 19 H 0.175703 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051209 2 C 0.051209 3 C -0.016684 4 C 0.024715 5 C 0.024715 6 C -0.016684 7 C -0.071039 8 C -0.071039 15 S 1.340363 16 O -0.672865 17 O -0.643899 APT charges: 1 1 C 0.051209 2 C 0.051209 3 C -0.172170 4 C -0.125512 5 C -0.125512 6 C -0.172170 7 C -0.412626 8 C -0.412626 9 H 0.155486 10 H 0.150227 11 H 0.150227 12 H 0.155486 13 H 0.165884 14 H 0.165884 15 S 1.340363 16 O -0.672865 17 O -0.643899 18 H 0.175703 19 H 0.175703 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.051209 2 C 0.051209 3 C -0.016684 4 C 0.024715 5 C 0.024715 6 C -0.016684 7 C -0.071039 8 C -0.071039 15 S 1.340363 16 O -0.672865 17 O -0.643899 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2223 Y= 0.0000 Z= -1.9529 Tot= 3.7679 N-N= 3.377116820656D+02 E-N=-6.035222877963D+02 KE=-3.434124921035D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.066 0.000 83.333 27.282 0.000 56.605 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005731 0.000005098 -0.000002493 2 6 -0.000006356 -0.000005612 -0.000002834 3 6 0.000001978 -0.000000407 0.000002013 4 6 -0.000000704 -0.000001942 -0.000000152 5 6 -0.000001244 0.000001923 -0.000000400 6 6 0.000001884 0.000000498 0.000001869 7 6 0.000009403 0.000000509 -0.000004511 8 6 0.000009745 -0.000000173 -0.000004170 9 1 -0.000000022 -0.000000091 -0.000000156 10 1 0.000000118 -0.000000097 -0.000000043 11 1 0.000000287 0.000000142 0.000000044 12 1 0.000000076 0.000000106 -0.000000062 13 1 -0.000000597 -0.000000496 0.000000548 14 1 -0.000000498 0.000000457 0.000000542 15 16 -0.000006483 -0.000000012 0.000005373 16 8 -0.000000131 0.000000001 0.000000155 17 8 0.000000009 0.000000009 0.000000994 18 1 -0.000000833 -0.000000086 0.000001715 19 1 -0.000000901 0.000000174 0.000001565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009745 RMS 0.000002878 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 0.701730 0.727125 -0.663483 2 6 0 0.701730 -0.727124 -0.663484 3 6 0 1.843977 -1.412901 -0.080261 4 6 0 2.896773 -0.722807 0.426033 5 6 0 2.896774 0.722806 0.426034 6 6 0 1.843978 1.412901 -0.080259 7 6 0 -0.453933 1.404519 -0.998330 8 6 0 -0.453933 -1.404517 -0.998333 9 1 0 1.826513 -2.502516 -0.080270 10 1 0 3.762675 -1.232235 0.847598 11 1 0 3.762676 1.232233 0.847599 12 1 0 1.826514 2.502516 -0.080268 13 1 0 -0.572224 2.455239 -0.758562 14 1 0 -0.572225 -2.455237 -0.758566 15 16 0 -1.758992 0.000000 0.341453 16 8 0 -3.080202 0.000001 -0.198871 17 8 0 -1.379330 -0.000002 1.716063 18 1 0 -1.125755 1.095232 -1.794437 19 1 0 -1.125755 -1.095230 -1.794439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454249 0.000000 3 C 2.494913 1.454362 0.000000 4 C 2.847379 2.450567 1.356813 0.000000 5 C 2.450568 2.847379 2.434330 1.445614 0.000000 6 C 1.454362 2.494913 2.825803 2.434329 1.356814 7 C 1.380776 2.447770 3.749813 4.216819 3.704158 8 C 2.447771 1.380776 2.474534 3.704157 4.216819 9 H 3.469274 2.181122 1.089755 2.137560 3.435769 10 H 3.935969 3.450782 2.138917 1.089505 2.179378 11 H 3.450782 3.935968 3.396920 2.179378 1.089505 12 H 2.181121 3.469273 3.915456 3.435768 2.137560 13 H 2.149041 3.429203 4.610925 4.851514 4.054447 14 H 3.429203 2.149042 2.717461 4.054447 4.851515 15 S 2.755678 2.755677 3.893009 4.712298 4.712299 16 O 3.879121 3.879121 5.124246 6.052866 6.052866 17 O 3.243728 3.243727 3.951301 4.524565 4.524566 18 H 2.180426 2.817754 4.248346 4.941304 4.609765 19 H 2.817754 2.180427 3.443636 4.609764 4.941305 6 7 8 9 10 6 C 0.000000 7 C 2.474534 0.000000 8 C 3.749814 2.809036 0.000000 9 H 3.915456 4.616080 2.692374 0.000000 10 H 3.396920 5.304688 4.606184 2.494650 0.000000 11 H 2.138917 4.606184 5.304688 4.307902 2.464468 12 H 1.089755 2.692373 4.616080 5.005032 4.307902 13 H 2.717461 1.084202 3.869005 5.549176 5.913423 14 H 4.610926 3.869005 1.084202 2.493244 4.781931 15 S 3.893009 2.338989 2.338989 4.392753 5.680088 16 O 5.124246 3.083681 3.083682 5.509311 7.031250 17 O 3.951302 3.193270 3.193269 4.445989 5.358437 18 H 3.443636 1.086641 2.708113 4.959642 6.024467 19 H 4.248346 2.708113 1.086641 3.692522 5.558407 11 12 13 14 15 11 H 0.000000 12 H 2.494651 0.000000 13 H 4.781931 2.493244 0.000000 14 H 5.913423 5.549176 4.910476 0.000000 15 S 5.680088 4.392754 2.940518 2.940518 0.000000 16 O 7.031250 5.509311 3.554068 3.554068 1.427426 17 O 5.358439 4.445991 3.578184 3.578182 1.426078 18 H 5.558407 3.692521 1.796956 3.739687 2.482448 19 H 6.024468 4.959642 3.739688 1.796955 2.482448 16 17 18 19 16 O 0.000000 17 O 2.561238 0.000000 18 H 2.750495 3.686116 0.000000 19 H 2.750496 3.686116 2.190462 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0207333 0.7029742 0.6560901 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0025937673 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.chk" B after Tr= 0.082136 0.000000 -0.037860 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) = 0.370020269685E-02 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=8.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.52D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.12D-04 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.01D-05 Max=1.12D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.62D-07 Max=4.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.63D-08 Max=8.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.60D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.58D-09 Max=3.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001042115 -0.000967198 0.000635903 2 6 0.001041495 0.000966685 0.000635561 3 6 -0.000521094 0.000139032 -0.000491079 4 6 0.000230375 0.000525348 -0.000003003 5 6 0.000229833 -0.000525368 -0.000003250 6 6 -0.000521188 -0.000138939 -0.000491225 7 6 -0.003544818 -0.002003441 0.002769636 8 6 -0.003544479 0.002003770 0.002769977 9 1 -0.000018251 0.000016552 -0.000015693 10 1 -0.000014852 -0.000004734 -0.000004527 11 1 -0.000014683 0.000004780 -0.000004440 12 1 -0.000018153 -0.000016537 -0.000015599 13 1 -0.000221929 -0.000203213 0.000294989 14 1 -0.000221830 0.000203173 0.000294982 15 16 0.005021412 -0.000000007 -0.005389332 16 8 0.000666584 -0.000000002 0.000507267 17 8 -0.000315662 0.000000011 -0.001237618 18 1 0.000362596 0.000212114 -0.000126201 19 1 0.000362528 -0.000212026 -0.000126350 ------------------------------------------------------------------- Cartesian Forces: Max 0.005389332 RMS 0.001404300 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 = 0.000004811 at pt 43 Maximum DWI gradient std dev = 0.055056171 at pt 41 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.24426 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704695 0.723810 -0.661235 2 6 0 0.704694 -0.723809 -0.661236 3 6 0 1.842511 -1.412146 -0.081966 4 6 0 2.897387 -0.721191 0.425864 5 6 0 2.897387 0.721190 0.425865 6 6 0 1.842511 1.412146 -0.081964 7 6 0 -0.467048 1.395684 -0.986122 8 6 0 -0.467048 -1.395682 -0.986125 9 1 0 1.825535 -2.501596 -0.081222 10 1 0 3.762017 -1.232682 0.847425 11 1 0 3.762018 1.232680 0.847426 12 1 0 1.825537 2.501596 -0.081219 13 1 0 -0.584120 2.445667 -0.741887 14 1 0 -0.584120 -2.445666 -0.741892 15 16 0 -1.751047 0.000000 0.332925 16 8 0 -3.078199 0.000001 -0.197266 17 8 0 -1.380359 -0.000002 1.712308 18 1 0 -1.114949 1.100667 -1.807481 19 1 0 -1.114949 -1.100663 -1.807483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447619 0.000000 3 C 2.488471 1.450513 0.000000 4 C 2.842131 2.447385 1.359439 0.000000 5 C 2.447385 2.842131 2.433471 1.442381 0.000000 6 C 1.450513 2.488471 2.824293 2.433471 1.359439 7 C 1.389226 2.443518 3.746395 4.218328 3.710536 8 C 2.443518 1.389226 2.480290 3.710535 4.218328 9 H 3.463516 2.180190 1.089582 2.139122 3.433999 10 H 3.930793 3.447061 2.140206 1.089460 2.177823 11 H 3.447061 3.930793 3.397556 2.177823 1.089460 12 H 2.180190 3.463516 3.913779 3.433999 2.139122 13 H 2.152287 3.422444 4.605080 4.849074 4.056890 14 H 3.422444 2.152287 2.718860 4.056890 4.849074 15 S 2.746439 2.746438 3.883291 4.704965 4.704965 16 O 3.879363 3.879363 5.120629 6.051119 6.051119 17 O 3.241151 3.241150 3.949742 4.524838 4.524839 18 H 2.183347 2.820229 4.247140 4.940226 4.607676 19 H 2.820229 2.183347 3.438168 4.607676 4.940226 6 7 8 9 10 6 C 0.000000 7 C 2.480290 0.000000 8 C 3.746395 2.791366 0.000000 9 H 3.913779 4.611244 2.701450 0.000000 10 H 3.397556 5.306147 4.612317 2.494492 0.000000 11 H 2.140206 4.612317 5.306147 4.307803 2.465362 12 H 1.089582 2.701451 4.611244 5.003191 4.307803 13 H 2.718860 1.084353 3.850886 5.542412 5.911436 14 H 4.605080 3.850886 1.084353 2.499210 4.783948 15 S 3.883292 2.310081 2.310081 4.384226 5.672574 16 O 5.120629 3.064039 3.064040 5.506184 7.028474 17 O 3.949743 3.172318 3.172318 4.444376 5.358316 18 H 3.438168 1.086941 2.706688 4.960112 6.023109 19 H 4.247140 2.706688 1.086941 3.686331 5.554347 11 12 13 14 15 11 H 0.000000 12 H 2.494492 0.000000 13 H 4.783949 2.499211 0.000000 14 H 5.911436 5.542412 4.891333 0.000000 15 S 5.672575 4.384227 2.915173 2.915173 0.000000 16 O 7.028475 5.506185 3.535298 3.535299 1.429138 17 O 5.358318 4.444378 3.555049 3.555048 1.428323 18 H 5.554347 3.686331 1.796190 3.740820 2.489463 19 H 6.023109 4.960112 3.740820 1.796190 2.489463 16 17 18 19 16 O 0.000000 17 O 2.555217 0.000000 18 H 2.767419 3.697408 0.000000 19 H 2.767419 3.697408 2.201330 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0360053 0.7046815 0.6575017 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2770210035 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.chk" B after Tr= -0.000057 0.000000 0.000048 Rot= 1.000000 0.000000 0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.263635527301E-02 A.U. after 15 cycles NFock= 14 Conv=0.27D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.60D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=7.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.68D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.72D-04 Max=7.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.28D-04 Max=1.17D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.78D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.03D-05 Max=1.30D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.42D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.88D-07 Max=5.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.45D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.47D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.33D-09 Max=3.40D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002107854 -0.001975853 0.001447474 2 6 0.002107834 0.001975810 0.001447472 3 6 -0.001056917 0.000385370 -0.001119646 4 6 0.000484402 0.001129358 -0.000036286 5 6 0.000484373 -0.001129355 -0.000036295 6 6 -0.001056936 -0.000385366 -0.001119645 7 6 -0.007996938 -0.004961767 0.006700759 8 6 -0.007996945 0.004961788 0.006700781 9 1 -0.000045926 0.000042682 -0.000039191 10 1 -0.000035982 -0.000017575 -0.000004048 11 1 -0.000035984 0.000017576 -0.000004047 12 1 -0.000045927 -0.000042682 -0.000039188 13 1 -0.000536515 -0.000453515 0.000725910 14 1 -0.000536517 0.000453514 0.000725908 15 16 0.011912723 0.000000006 -0.012764146 16 8 0.001569498 -0.000000005 0.001176733 17 8 -0.000749008 0.000000009 -0.002867273 18 1 0.000713454 0.000392542 -0.000447637 19 1 0.000713455 -0.000392538 -0.000447635 ------------------------------------------------------------------- Cartesian Forces: Max 0.012764146 RMS 0.003290431 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 = 0.000005562 at pt 69 Maximum DWI gradient std dev = 0.025488309 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 0.48848 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.708098 0.720450 -0.658742 2 6 0 0.708098 -0.720448 -0.658743 3 6 0 1.840865 -1.411414 -0.083869 4 6 0 2.898147 -0.719313 0.425758 5 6 0 2.898147 0.719312 0.425758 6 6 0 1.840866 1.411414 -0.083867 7 6 0 -0.480590 1.386920 -0.974157 8 6 0 -0.480590 -1.386918 -0.974160 9 1 0 1.824589 -2.500686 -0.082003 10 1 0 3.761261 -1.233148 0.847431 11 1 0 3.761262 1.233145 0.847432 12 1 0 1.824590 2.500686 -0.082000 13 1 0 -0.595013 2.436635 -0.726794 14 1 0 -0.595014 -2.436633 -0.726799 15 16 0 -1.743282 0.000000 0.324601 16 8 0 -3.076159 0.000001 -0.195757 17 8 0 -1.381317 -0.000002 1.708627 18 1 0 -1.102868 1.107448 -1.820752 19 1 0 -1.102868 -1.107444 -1.820755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440898 0.000000 3 C 2.481629 1.446056 0.000000 4 C 2.836436 2.443861 1.362559 0.000000 5 C 2.443861 2.836436 2.432603 1.438624 0.000000 6 C 1.446056 2.481629 2.822828 2.432603 1.362559 7 C 1.398802 2.439972 3.743320 4.220407 3.717705 8 C 2.439973 1.398802 2.486438 3.717705 4.220408 9 H 3.457585 2.179089 1.089395 2.140943 3.432016 10 H 3.925163 3.442852 2.141733 1.089404 2.175976 11 H 3.442852 3.925163 3.398373 2.175976 1.089404 12 H 2.179089 3.457585 3.912135 3.432016 2.140943 13 H 2.155927 3.416124 4.599385 4.846705 4.059526 14 H 3.416124 2.155927 2.719916 4.059525 4.846705 15 S 2.737750 2.737750 3.873636 4.697926 4.697926 16 O 3.879948 3.879948 5.116809 6.049464 6.049464 17 O 3.238694 3.238694 3.948112 4.525149 4.525149 18 H 2.186237 2.823308 4.245821 4.938824 4.604952 19 H 2.823308 2.186237 3.431433 4.604952 4.938824 6 7 8 9 10 6 C 0.000000 7 C 2.486438 0.000000 8 C 3.743320 2.773838 0.000000 9 H 3.912135 4.606872 2.711138 0.000000 10 H 3.398373 5.308129 4.618998 2.494234 0.000000 11 H 2.141733 4.618998 5.308129 4.307674 2.466293 12 H 1.089395 2.711138 4.606872 5.001372 4.307674 13 H 2.719916 1.084519 3.833254 5.536006 5.909536 14 H 4.599385 3.833254 1.084519 2.504863 4.785782 15 S 3.873636 2.281384 2.281384 4.375895 5.665157 16 O 5.116810 3.044081 3.044082 5.503063 7.025611 17 O 3.948113 3.151538 3.151538 4.442703 5.358023 18 H 3.431434 1.087225 2.706623 4.961036 6.021407 19 H 4.245821 2.706624 1.087225 3.678910 5.549303 11 12 13 14 15 11 H 0.000000 12 H 2.494234 0.000000 13 H 4.785782 2.504864 0.000000 14 H 5.909536 5.536007 4.873268 0.000000 15 S 5.665157 4.375896 2.891564 2.891564 0.000000 16 O 7.025611 5.503063 3.517850 3.517850 1.430850 17 O 5.358025 4.442705 3.533660 3.533659 1.430576 18 H 5.549304 3.678910 1.794825 3.743683 2.497822 19 H 6.021407 4.961036 3.743683 1.794825 2.497822 16 17 18 19 16 O 0.000000 17 O 2.549347 0.000000 18 H 2.785843 3.709514 0.000000 19 H 2.785844 3.709514 2.214892 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0511264 0.7063151 0.6588668 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5413806167 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = 0.610350057570E-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=7.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.62D-03 Max=3.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.76D-04 Max=7.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.81D-05 Max=4.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.92D-06 Max=1.36D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.37D-06 Max=2.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.00D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.86D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.54D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.84D-09 Max=3.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003433953 -0.003028561 0.002538306 2 6 0.003433954 0.003028537 0.002538314 3 6 -0.001728365 0.000671278 -0.001964063 4 6 0.000842789 0.001954750 -0.000063499 5 6 0.000842776 -0.001954747 -0.000063501 6 6 -0.001728384 -0.000671279 -0.001964060 7 6 -0.013393296 -0.008526544 0.011342633 8 6 -0.013393314 0.008526539 0.011342657 9 1 -0.000077707 0.000073186 -0.000057485 10 1 -0.000066517 -0.000036104 0.000006926 11 1 -0.000066520 0.000036105 0.000006926 12 1 -0.000077710 -0.000073186 -0.000057483 13 1 -0.000859485 -0.000735519 0.001165360 14 1 -0.000859488 0.000735518 0.001165358 15 16 0.019849649 0.000000018 -0.021293413 16 8 0.002719580 -0.000000008 0.001877799 17 8 -0.001179252 0.000000011 -0.004803950 18 1 0.001153668 0.000664511 -0.000858414 19 1 0.001153668 -0.000664507 -0.000858413 ------------------------------------------------------------------- Cartesian Forces: Max 0.021293413 RMS 0.005514091 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003321 at pt 70 Maximum DWI gradient std dev = 0.010990788 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.73274 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711633 0.717343 -0.656048 2 6 0 0.711633 -0.717342 -0.656050 3 6 0 1.839120 -1.410717 -0.085924 4 6 0 2.899014 -0.717272 0.425678 5 6 0 2.899014 0.717271 0.425679 6 6 0 1.839120 1.410717 -0.085922 7 6 0 -0.494349 1.378117 -0.962295 8 6 0 -0.494349 -1.378115 -0.962298 9 1 0 1.823685 -2.499811 -0.082650 10 1 0 3.760423 -1.233645 0.847585 11 1 0 3.760424 1.233642 0.847587 12 1 0 1.823687 2.499811 -0.082647 13 1 0 -0.605346 2.427889 -0.712686 14 1 0 -0.605346 -2.427887 -0.712691 15 16 0 -1.735627 0.000000 0.316380 16 8 0 -3.074021 0.000001 -0.194348 17 8 0 -1.382189 -0.000002 1.704902 18 1 0 -1.090058 1.115172 -1.833476 19 1 0 -1.090058 -1.115168 -1.833478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434684 0.000000 3 C 2.474855 1.441194 0.000000 4 C 2.830704 2.440240 1.366008 0.000000 5 C 2.440240 2.830704 2.431758 1.434543 0.000000 6 C 1.441194 2.474855 2.821434 2.431758 1.366008 7 C 1.408830 2.437032 3.740414 4.222800 3.725333 8 C 2.437032 1.408830 2.492824 3.725333 4.222800 9 H 3.451887 2.177762 1.089208 2.142936 3.429920 10 H 3.919488 3.438402 2.143408 1.089345 2.173960 11 H 3.438402 3.919488 3.399336 2.173960 1.089345 12 H 2.177762 3.451887 3.910560 3.429920 2.142936 13 H 2.159539 3.410295 4.593815 4.844424 4.062342 14 H 3.410296 2.159539 2.720824 4.062342 4.844424 15 S 2.729337 2.729337 3.864038 4.691090 4.691090 16 O 3.880583 3.880583 5.112811 6.047814 6.047815 17 O 3.236164 3.236164 3.946391 4.525437 4.525438 18 H 2.188766 2.826752 4.244307 4.937036 4.601609 19 H 2.826753 2.188766 3.423650 4.601609 4.937036 6 7 8 9 10 6 C 0.000000 7 C 2.492824 0.000000 8 C 3.740415 2.756232 0.000000 9 H 3.910560 4.602759 2.721262 0.000000 10 H 3.399336 5.310372 4.625974 2.493886 0.000000 11 H 2.143408 4.625974 5.310372 4.307548 2.467287 12 H 1.089208 2.721262 4.602759 4.999623 4.307548 13 H 2.720825 1.084733 3.815795 5.529861 5.907725 14 H 4.593816 3.815795 1.084733 2.510442 4.787548 15 S 3.864038 2.252774 2.252774 4.367721 5.657793 16 O 5.112811 3.023848 3.023849 5.499915 7.022616 17 O 3.946392 3.130721 3.130721 4.440948 5.357548 18 H 3.423650 1.087642 2.707453 4.962197 6.019319 19 H 4.244307 2.707453 1.087642 3.670495 5.543402 11 12 13 14 15 11 H 0.000000 12 H 2.493886 0.000000 13 H 4.787548 2.510442 0.000000 14 H 5.907725 5.529862 4.855776 0.000000 15 S 5.657794 4.367722 2.869000 2.869000 0.000000 16 O 7.022616 5.499916 3.501096 3.501097 1.432530 17 O 5.357549 4.440950 3.513243 3.513242 1.432799 18 H 5.543402 3.670495 1.792858 3.747583 2.506441 19 H 6.019319 4.962197 3.747583 1.792858 2.506441 16 17 18 19 16 O 0.000000 17 O 2.543511 0.000000 18 H 2.804720 3.721434 0.000000 19 H 2.804721 3.721434 2.230340 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0662470 0.7079198 0.6602025 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8031354694 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.246402372397E-02 A.U. after 16 cycles NFock= 15 Conv=0.88D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=6.47D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.51D-03 Max=3.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.64D-04 Max=7.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.47D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.59D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.96D-06 Max=1.28D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.56D-08 Max=8.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.51D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.50D-09 Max=4.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004654618 -0.003723441 0.003772307 2 6 0.004654623 0.003723427 0.003772315 3 6 -0.002408644 0.000908378 -0.002886065 4 6 0.001249909 0.002831026 -0.000104868 5 6 0.001249887 -0.002831029 -0.000104872 6 6 -0.002408661 -0.000908371 -0.002886067 7 6 -0.018854622 -0.012193759 0.016054117 8 6 -0.018854640 0.012193743 0.016054144 9 1 -0.000104436 0.000098888 -0.000068603 10 1 -0.000101009 -0.000058310 0.000024724 11 1 -0.000101007 0.000058313 0.000024727 12 1 -0.000104439 -0.000098893 -0.000068601 13 1 -0.001175325 -0.001011999 0.001578691 14 1 -0.001175330 0.001011992 0.001578698 15 16 0.027736849 -0.000000005 -0.029880117 16 8 0.004041857 0.000000000 0.002482311 17 8 -0.001501855 0.000000026 -0.006936268 18 1 0.001601115 0.000976754 -0.001203284 19 1 0.001601110 -0.000976742 -0.001203289 ------------------------------------------------------------------- Cartesian Forces: Max 0.029880117 RMS 0.007754199 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 = 0.000002982 at pt 13 Maximum DWI gradient std dev = 0.007490077 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 0.97702 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.715013 0.714708 -0.653193 2 6 0 0.715013 -0.714707 -0.653195 3 6 0 1.837362 -1.410074 -0.088074 4 6 0 2.899943 -0.715175 0.425586 5 6 0 2.899944 0.715174 0.425587 6 6 0 1.837363 1.410074 -0.088072 7 6 0 -0.508144 1.369175 -0.950397 8 6 0 -0.508144 -1.369173 -0.950400 9 1 0 1.822843 -2.498998 -0.083199 10 1 0 3.759523 -1.234186 0.847846 11 1 0 3.759524 1.234183 0.847847 12 1 0 1.822844 2.498998 -0.083196 13 1 0 -0.615533 2.419209 -0.699008 14 1 0 -0.615534 -2.419207 -0.699013 15 16 0 -1.728013 0.000000 0.308156 16 8 0 -3.071735 0.000001 -0.193029 17 8 0 -1.382965 -0.000002 1.701017 18 1 0 -1.077020 1.123484 -1.845020 19 1 0 -1.077020 -1.123480 -1.845023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429415 0.000000 3 C 2.468547 1.436163 0.000000 4 C 2.825288 2.436738 1.369602 0.000000 5 C 2.436738 2.825288 2.430968 1.430349 0.000000 6 C 1.436163 2.468547 2.820147 2.430968 1.369602 7 C 1.418721 2.434544 3.737543 4.225270 3.733110 8 C 2.434544 1.418721 2.499336 3.733110 4.225270 9 H 3.446751 2.176207 1.089032 2.145002 3.427815 10 H 3.914122 3.433952 2.145131 1.089290 2.171907 11 H 3.433952 3.914122 3.400405 2.171907 1.089290 12 H 2.176207 3.446751 3.909102 3.427815 2.145002 13 H 2.162816 3.404978 4.588392 4.842277 4.065345 14 H 3.404978 2.162816 2.721818 4.065345 4.842277 15 S 2.720914 2.720914 3.854505 4.684362 4.684362 16 O 3.880981 3.880981 5.108675 6.046082 6.046082 17 O 3.233362 3.233361 3.944573 4.525649 4.525650 18 H 2.190646 2.830331 4.242570 4.934831 4.597675 19 H 2.830331 2.190646 3.415059 4.597675 4.934831 6 7 8 9 10 6 C 0.000000 7 C 2.499336 0.000000 8 C 3.737543 2.738348 0.000000 9 H 3.909102 4.598728 2.731674 0.000000 10 H 3.400405 5.312641 4.633022 2.493457 0.000000 11 H 2.145131 4.633022 5.312641 4.307462 2.468369 12 H 1.089032 2.731674 4.598728 4.997997 4.307462 13 H 2.721819 1.085034 3.798232 5.523917 5.906028 14 H 4.588392 3.798232 1.085034 2.516202 4.789381 15 S 3.854505 2.224113 2.224113 4.359670 5.650445 16 O 5.108676 3.003372 3.003372 5.496722 7.019454 17 O 3.944575 3.109655 3.109655 4.439101 5.356893 18 H 3.415059 1.088271 2.708746 4.963426 6.016833 19 H 4.242570 2.708746 1.088271 3.661321 5.536781 11 12 13 14 15 11 H 0.000000 12 H 2.493457 0.000000 13 H 4.789381 2.516202 0.000000 14 H 5.906028 5.523917 4.838416 0.000000 15 S 5.650446 4.359671 2.846851 2.846851 0.000000 16 O 7.019454 5.496722 3.484467 3.484467 1.434147 17 O 5.356894 4.439103 3.493086 3.493086 1.434963 18 H 5.536781 3.661321 1.790311 3.751928 2.514394 19 H 6.016833 4.963426 3.751928 1.790312 2.514394 16 17 18 19 16 O 0.000000 17 O 2.537588 0.000000 18 H 2.823150 3.732319 0.000000 19 H 2.823151 3.732319 2.246965 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0815236 0.7095383 0.6615252 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0690911114 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.651310182633E-02 A.U. after 15 cycles NFock= 14 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=1.42D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=5.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.39D-03 Max=2.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.54D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.24D-05 Max=3.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=1.12D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.33D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.81D-08 Max=8.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.41D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.71D-09 Max=4.65D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005338055 -0.003810199 0.004953818 2 6 0.005338056 0.003810169 0.004953831 3 6 -0.002924325 0.001034050 -0.003702998 4 6 0.001613583 0.003529895 -0.000191088 5 6 0.001613580 -0.003529886 -0.000191086 6 6 -0.002924342 -0.001034055 -0.003702990 7 6 -0.023428969 -0.015507154 0.020254861 8 6 -0.023428984 0.015507132 0.020254901 9 1 -0.000119182 0.000112749 -0.000074224 10 1 -0.000132617 -0.000081128 0.000043220 11 1 -0.000132623 0.000081126 0.000043218 12 1 -0.000119185 -0.000112744 -0.000074222 13 1 -0.001470614 -0.001259653 0.001947075 14 1 -0.001470615 0.001259655 0.001947068 15 16 0.034577816 0.000000037 -0.037524617 16 8 0.005418917 -0.000000011 0.002905876 17 8 -0.001650954 0.000000018 -0.009112793 18 1 0.001951200 0.001255524 -0.001364927 19 1 0.001951203 -0.001255525 -0.001364923 ------------------------------------------------------------------- Cartesian Forces: Max 0.037524617 RMS 0.009704638 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005113 at pt 27 Maximum DWI gradient std dev = 0.005919527 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 = 1.22129 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.718031 0.712632 -0.650201 2 6 0 0.718031 -0.712631 -0.650202 3 6 0 1.835666 -1.409503 -0.090269 4 6 0 2.900899 -0.713111 0.425449 5 6 0 2.900900 0.713110 0.425450 6 6 0 1.835666 1.409503 -0.090267 7 6 0 -0.521835 1.360044 -0.938370 8 6 0 -0.521835 -1.360042 -0.938373 9 1 0 1.822084 -2.498272 -0.083686 10 1 0 3.758586 -1.234775 0.848171 11 1 0 3.758587 1.234773 0.848172 12 1 0 1.822085 2.498272 -0.083683 13 1 0 -0.625876 2.410446 -0.685351 14 1 0 -0.625876 -2.410445 -0.685355 15 16 0 -1.720394 0.000000 0.299855 16 8 0 -3.069264 0.000001 -0.191795 17 8 0 -1.383638 -0.000002 1.696885 18 1 0 -1.064205 1.132080 -1.854921 19 1 0 -1.064205 -1.132076 -1.854923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425263 0.000000 3 C 2.462943 1.431176 0.000000 4 C 2.820404 2.433504 1.373189 0.000000 5 C 2.433504 2.820404 2.430263 1.426221 0.000000 6 C 1.431176 2.462943 2.819007 2.430263 1.373189 7 C 1.428093 2.432342 3.734632 4.227657 3.740807 8 C 2.432342 1.428093 2.505900 3.740807 4.227657 9 H 3.442351 2.174486 1.088873 2.147059 3.425790 10 H 3.909283 3.429684 2.146817 1.089245 2.169926 11 H 3.429684 3.909283 3.401543 2.169926 1.089245 12 H 2.174486 3.442351 3.907804 3.425790 2.147059 13 H 2.165616 3.400137 4.583156 4.840313 4.068534 14 H 3.400137 2.165616 2.723086 4.068534 4.840313 15 S 2.712263 2.712262 3.845056 4.677676 4.677676 16 O 3.880925 3.880925 5.104443 6.044201 6.044201 17 O 3.230120 3.230119 3.942655 4.525741 4.525742 18 H 2.191723 2.833844 4.240624 4.932227 4.593221 19 H 2.833844 2.191723 3.405909 4.593221 4.932227 6 7 8 9 10 6 C 0.000000 7 C 2.505900 0.000000 8 C 3.734632 2.720085 0.000000 9 H 3.907804 4.594675 2.742264 0.000000 10 H 3.401543 5.314774 4.639982 2.492955 0.000000 11 H 2.146817 4.639982 5.314774 4.307439 2.469548 12 H 1.088873 2.742264 4.594675 4.996544 4.307439 13 H 2.723086 1.085444 3.780400 5.518154 5.904476 14 H 4.583156 3.780400 1.085444 2.522345 4.791389 15 S 3.845057 2.195328 2.195328 4.351737 5.643097 16 O 5.104444 2.982698 2.982698 5.493481 7.016105 17 O 3.942656 3.088204 3.088203 4.437166 5.356067 18 H 3.405909 1.089127 2.710147 4.964614 6.013985 19 H 4.240624 2.710147 1.089127 3.651634 5.529609 11 12 13 14 15 11 H 0.000000 12 H 2.492955 0.000000 13 H 4.791389 2.522346 0.000000 14 H 5.904476 5.518154 4.820891 0.000000 15 S 5.643098 4.351738 2.824686 2.824686 0.000000 16 O 7.016106 5.493482 3.467563 3.467563 1.435677 17 O 5.356068 4.437168 3.472681 3.472680 1.437045 18 H 5.529609 3.651634 1.787246 3.756261 2.520962 19 H 6.013985 4.964614 3.756261 1.787246 2.520962 16 17 18 19 16 O 0.000000 17 O 2.531491 0.000000 18 H 2.840397 3.741520 0.000000 19 H 2.840397 3.741520 2.264157 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0970753 0.7112010 0.6628465 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3441606146 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.113509311843E-01 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=2.53D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.32D-04 Max=5.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.32D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.87D-05 Max=3.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=9.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.91D-08 Max=8.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.09D-09 Max=2.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005337218 -0.003364240 0.005967010 2 6 0.005337221 0.003364215 0.005967023 3 6 -0.003193692 0.001030084 -0.004306182 4 6 0.001875358 0.003932418 -0.000336911 5 6 0.001875345 -0.003932414 -0.000336913 6 6 -0.003193707 -0.001030081 -0.004306176 7 6 -0.026660526 -0.018194949 0.023647620 8 6 -0.026660539 0.018194919 0.023647661 9 1 -0.000120061 0.000113037 -0.000077610 10 1 -0.000156602 -0.000101698 0.000057231 11 1 -0.000156602 0.000101700 0.000057233 12 1 -0.000120064 -0.000113038 -0.000077607 13 1 -0.001733186 -0.001465420 0.002262655 14 1 -0.001733188 0.001465415 0.002262656 15 16 0.039881495 0.000000033 -0.043710771 16 8 0.006741549 -0.000000010 0.003124251 17 8 -0.001614101 0.000000024 -0.011202020 18 1 0.002147042 0.001457020 -0.001319573 19 1 0.002147040 -0.001457014 -0.001319576 ------------------------------------------------------------------- Cartesian Forces: Max 0.043710771 RMS 0.011217791 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 = 0.004699512 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.46557 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720572 0.711099 -0.647079 2 6 0 0.720572 -0.711098 -0.647081 3 6 0 1.834074 -1.409023 -0.092470 4 6 0 2.901855 -0.711144 0.425241 5 6 0 2.901855 0.711142 0.425242 6 6 0 1.834075 1.409023 -0.092468 7 6 0 -0.535325 1.350729 -0.926170 8 6 0 -0.535325 -1.350727 -0.926173 9 1 0 1.821430 -2.497652 -0.084144 10 1 0 3.757634 -1.235409 0.848522 11 1 0 3.757635 1.235407 0.848523 12 1 0 1.821432 2.497652 -0.084141 13 1 0 -0.636537 2.401534 -0.671458 14 1 0 -0.636537 -2.401532 -0.671462 15 16 0 -1.712754 0.000000 0.291439 16 8 0 -3.066589 0.000001 -0.190647 17 8 0 -1.384195 -0.000002 1.692452 18 1 0 -1.051985 1.140735 -1.862900 19 1 0 -1.051985 -1.140731 -1.862902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422198 0.000000 3 C 2.458129 1.426387 0.000000 4 C 2.816139 2.430611 1.376669 0.000000 5 C 2.430611 2.816139 2.429668 1.422286 0.000000 6 C 1.426387 2.458129 2.818047 2.429668 1.376669 7 C 1.436765 2.430288 3.731667 4.229874 3.748279 8 C 2.430288 1.436765 2.512471 3.748278 4.229874 9 H 3.438731 2.172685 1.088734 2.149047 3.423910 10 H 3.905056 3.425708 2.148416 1.089210 2.168083 11 H 3.425708 3.905056 3.402729 2.168083 1.089210 12 H 2.172685 3.438731 3.906705 3.423910 2.149047 13 H 2.167927 3.395706 4.578154 4.838566 4.071903 14 H 3.395706 2.167927 2.724743 4.071902 4.838566 15 S 2.703249 2.703248 3.835716 4.671000 4.671000 16 O 3.880281 3.880281 5.100146 6.042133 6.042133 17 O 3.226317 3.226316 3.940627 4.525679 4.525680 18 H 2.191977 2.837157 4.238517 4.929289 4.588354 19 H 2.837157 2.191977 3.396432 4.588354 4.929289 6 7 8 9 10 6 C 0.000000 7 C 2.512471 0.000000 8 C 3.731667 2.701455 0.000000 9 H 3.906705 4.590571 2.752952 0.000000 10 H 3.402729 5.316685 4.646756 2.492391 0.000000 11 H 2.148416 4.646756 5.316685 4.307492 2.470815 12 H 1.088734 2.752953 4.590571 4.995305 4.307492 13 H 2.724744 1.085962 3.762258 5.512582 5.903086 14 H 4.578154 3.762258 1.085962 2.528989 4.793635 15 S 3.835717 2.166421 2.166421 4.343937 5.635754 16 O 5.100146 2.961884 2.961885 5.490205 7.012570 17 O 3.940629 3.066307 3.066306 4.435154 5.355078 18 H 3.396432 1.090182 2.711416 4.965717 6.010849 19 H 4.238517 2.711416 1.090182 3.641666 5.522067 11 12 13 14 15 11 H 0.000000 12 H 2.492391 0.000000 13 H 4.793635 2.528989 0.000000 14 H 5.903087 5.512583 4.803066 0.000000 15 S 5.635754 4.343937 2.802281 2.802281 0.000000 16 O 7.012570 5.490205 3.450173 3.450174 1.437107 17 O 5.355079 4.435156 3.451730 3.451729 1.439023 18 H 5.522067 3.641666 1.783745 3.760289 2.525681 19 H 6.010849 4.965717 3.760289 1.783745 2.525681 16 17 18 19 16 O 0.000000 17 O 2.525175 0.000000 18 H 2.855929 3.748622 0.000000 19 H 2.855930 3.748622 2.281466 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1129705 0.7129255 0.6641723 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6311506475 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.167589267061E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=4.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.02D-04 Max=5.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.20D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.12D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=6.00D-08 Max=7.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.16D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=1.94D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004760283 -0.002625857 0.006790247 2 6 0.004760284 0.002625832 0.006790257 3 6 -0.003234487 0.000913287 -0.004675607 4 6 0.002022348 0.004040540 -0.000539473 5 6 0.002022336 -0.004040537 -0.000539473 6 6 -0.003234502 -0.000913284 -0.004675601 7 6 -0.028552373 -0.020153911 0.026177935 8 6 -0.028552386 0.020153875 0.026177980 9 1 -0.000109143 0.000101949 -0.000081727 10 1 -0.000171436 -0.000118006 0.000063799 11 1 -0.000171437 0.000118008 0.000063801 12 1 -0.000109145 -0.000101950 -0.000081725 13 1 -0.001953186 -0.001622457 0.002524152 14 1 -0.001953187 0.001622453 0.002524153 15 16 0.043584257 0.000000037 -0.048332067 16 8 0.007932567 -0.000000010 0.003146458 17 8 -0.001409275 0.000000027 -0.013113182 18 1 0.002184242 0.001573364 -0.001109962 19 1 0.002184241 -0.001573360 -0.001109964 ------------------------------------------------------------------- Cartesian Forces: Max 0.048332067 RMS 0.012281459 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004987 at pt 29 Maximum DWI gradient std dev = 0.003792283 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.70984 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722584 0.710042 -0.643822 2 6 0 0.722583 -0.710041 -0.643823 3 6 0 1.832608 -1.408647 -0.094650 4 6 0 2.902792 -0.709310 0.424943 5 6 0 2.902792 0.709309 0.424944 6 6 0 1.832608 1.408646 -0.094648 7 6 0 -0.548551 1.341271 -0.913781 8 6 0 -0.548551 -1.341269 -0.913783 9 1 0 1.820897 -2.497152 -0.084604 10 1 0 3.756687 -1.236077 0.848864 11 1 0 3.756688 1.236074 0.848866 12 1 0 1.820898 2.497152 -0.084600 13 1 0 -0.647585 2.392461 -0.657173 14 1 0 -0.647585 -2.392459 -0.657178 15 16 0 -1.705092 0.000000 0.282894 16 8 0 -3.063705 0.000001 -0.189594 17 8 0 -1.384623 -0.000002 1.687684 18 1 0 -1.040652 1.149299 -1.868835 19 1 0 -1.040652 -1.149296 -1.868837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420083 0.000000 3 C 2.454095 1.421899 0.000000 4 C 2.812495 2.428080 1.379979 0.000000 5 C 2.428080 2.812495 2.429199 1.418620 0.000000 6 C 1.421899 2.454095 2.817293 2.429199 1.379979 7 C 1.444684 2.428279 3.728664 4.231883 3.755440 8 C 2.428279 1.444684 2.519015 3.755440 4.231883 9 H 3.435857 2.170895 1.088615 2.150933 3.422212 10 H 3.901445 3.422077 2.149902 1.089187 2.166419 11 H 3.422077 3.901445 3.403947 2.166419 1.089187 12 H 2.170895 3.435857 3.905829 3.422212 2.150933 13 H 2.169809 3.391615 4.573424 4.837058 4.075433 14 H 3.391615 2.169809 2.726845 4.075433 4.837059 15 S 2.693803 2.693802 3.826506 4.664321 4.664322 16 O 3.878977 3.878977 5.095801 6.039857 6.039857 17 O 3.221863 3.221863 3.938472 4.525434 4.525435 18 H 2.191484 2.840211 4.236324 4.926114 4.583205 19 H 2.840211 2.191484 3.386831 4.583205 4.926114 6 7 8 9 10 6 C 0.000000 7 C 2.519015 0.000000 8 C 3.728665 2.682541 0.000000 9 H 3.905829 4.586427 2.763673 0.000000 10 H 3.403947 5.318337 4.653285 2.491778 0.000000 11 H 2.149902 4.653285 5.318337 4.307625 2.472151 12 H 1.088615 2.763673 4.586427 4.994304 4.307625 13 H 2.726845 1.086579 3.743848 5.507227 5.901867 14 H 4.573424 3.743848 1.086579 2.536179 4.796144 15 S 3.826506 2.137434 2.137434 4.336291 5.628431 16 O 5.095801 2.940995 2.940996 5.486906 7.008854 17 O 3.938474 3.043953 3.043952 4.433071 5.353929 18 H 3.386831 1.091396 2.712419 4.966744 6.007526 19 H 4.236324 2.712420 1.091396 3.631620 5.514335 11 12 13 14 15 11 H 0.000000 12 H 2.491778 0.000000 13 H 4.796144 2.536180 0.000000 14 H 5.901868 5.507227 4.784920 0.000000 15 S 5.628432 4.336292 2.779553 2.779553 0.000000 16 O 7.008854 5.486906 3.432220 3.432220 1.438428 17 O 5.353930 4.433073 3.430081 3.430081 1.440880 18 H 5.514335 3.631620 1.779909 3.763863 2.528301 19 H 6.007526 4.966744 3.763864 1.779909 2.528301 16 17 18 19 16 O 0.000000 17 O 2.518629 0.000000 18 H 2.869404 3.753403 0.000000 19 H 2.869405 3.753403 2.298595 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1292410 0.7147211 0.6655045 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9313983691 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.225344265542E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.27D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.93D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.70D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.07D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.30D-05 Max=2.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.57D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=6.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.04D-08 Max=8.76D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003807616 -0.001820593 0.007448846 2 6 0.003807617 0.001820568 0.007448854 3 6 -0.003109434 0.000716121 -0.004839280 4 6 0.002066125 0.003915219 -0.000787794 5 6 0.002066114 -0.003915215 -0.000787795 6 6 -0.003109449 -0.000716117 -0.004839274 7 6 -0.029308249 -0.021372492 0.027903064 8 6 -0.029308262 0.021372452 0.027903110 9 1 -0.000090181 0.000083048 -0.000088612 10 1 -0.000177267 -0.000129047 0.000061818 11 1 -0.000177268 0.000129048 0.000061820 12 1 -0.000090183 -0.000083049 -0.000088610 13 1 -0.002123391 -0.001728450 0.002732983 14 1 -0.002123393 0.001728445 0.002732985 15 16 0.045813504 0.000000037 -0.051467469 16 8 0.008943265 -0.000000010 0.002990076 17 8 -0.001062830 0.000000031 -0.014787154 18 1 0.002087834 0.001617173 -0.000798784 19 1 0.002087833 -0.001617169 -0.000798785 ------------------------------------------------------------------- Cartesian Forces: Max 0.051467469 RMS 0.012940284 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004354 at pt 67 Maximum DWI gradient std dev = 0.003171054 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 = 1.95411 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724053 0.709374 -0.640413 2 6 0 0.724053 -0.709372 -0.640414 3 6 0 1.831271 -1.408380 -0.096793 4 6 0 2.903698 -0.707633 0.424537 5 6 0 2.903699 0.707631 0.424538 6 6 0 1.831272 1.408380 -0.096791 7 6 0 -0.561471 1.331735 -0.901198 8 6 0 -0.561471 -1.331733 -0.901201 9 1 0 1.820490 -2.496778 -0.085095 10 1 0 3.755760 -1.236766 0.849162 11 1 0 3.755761 1.236764 0.849164 12 1 0 1.820491 2.496778 -0.085091 13 1 0 -0.659027 2.383251 -0.642393 14 1 0 -0.659028 -2.383250 -0.642397 15 16 0 -1.697421 0.000000 0.274221 16 8 0 -3.060614 0.000001 -0.188654 17 8 0 -1.384902 -0.000002 1.682561 18 1 0 -1.030415 1.157693 -1.872721 19 1 0 -1.030415 -1.157689 -1.872723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418746 0.000000 3 C 2.450783 1.417769 0.000000 4 C 2.809427 2.425897 1.383088 0.000000 5 C 2.425897 2.809427 2.428866 1.415264 0.000000 6 C 1.417769 2.450783 2.816761 2.428866 1.383088 7 C 1.451866 2.426252 3.725656 4.233673 3.762244 8 C 2.426252 1.451866 2.525503 3.762244 4.233673 9 H 3.433651 2.169187 1.088514 2.152698 3.420718 10 H 3.898403 3.418806 2.151265 1.089173 2.164947 11 H 3.418806 3.898403 3.405185 2.164947 1.089173 12 H 2.169187 3.433651 3.905191 3.420718 2.152698 13 H 2.171355 3.387807 4.568997 4.835795 4.079100 14 H 3.387807 2.171355 2.729404 4.079100 4.835795 15 S 2.683896 2.683896 3.817441 4.657642 4.657643 16 O 3.876983 3.876983 5.091416 6.037364 6.037364 17 O 3.216692 3.216692 3.936165 4.524981 4.524981 18 H 2.190372 2.843004 4.234135 4.922812 4.577904 19 H 2.843004 2.190372 3.377280 4.577904 4.922812 6 7 8 9 10 6 C 0.000000 7 C 2.525503 0.000000 8 C 3.725656 2.663468 0.000000 9 H 3.905191 4.582278 2.774364 0.000000 10 H 3.405185 5.319722 4.659536 2.491132 0.000000 11 H 2.151265 4.659536 5.319722 4.307836 2.473530 12 H 1.088514 2.774364 4.582278 4.993557 4.307836 13 H 2.729404 1.087283 3.725266 5.502115 5.900814 14 H 4.568998 3.725266 1.087283 2.543910 4.798909 15 S 3.817441 2.108438 2.108438 4.328822 5.621150 16 O 5.091416 2.920094 2.920095 5.483594 7.004971 17 O 3.936167 3.021154 3.021154 4.430918 5.352620 18 H 3.377280 1.092728 2.713116 4.967738 6.004128 19 H 4.234135 2.713116 1.092728 3.621661 5.506577 11 12 13 14 15 11 H 0.000000 12 H 2.491133 0.000000 13 H 4.798909 2.543911 0.000000 14 H 5.900815 5.502116 4.766501 0.000000 15 S 5.621151 4.328823 2.756506 2.756506 0.000000 16 O 7.004971 5.483594 3.413705 3.413705 1.439635 17 O 5.352621 4.430919 3.407668 3.407667 1.442599 18 H 5.506577 3.621661 1.775846 3.766948 2.528736 19 H 6.004128 4.967738 3.766948 1.775846 2.528736 16 17 18 19 16 O 0.000000 17 O 2.511863 0.000000 18 H 2.880632 3.755788 0.000000 19 H 2.880632 3.755788 2.315382 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1458941 0.7165927 0.6668427 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2453157129 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.285045749789E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.11D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=4.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.53D-05 Max=1.10D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.19D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.63D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.44D-09 Max=8.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002666170 -0.001091143 0.007977304 2 6 0.002666171 0.001091118 0.007977312 3 6 -0.002884640 0.000473028 -0.004838786 4 6 0.002025657 0.003628718 -0.001069491 5 6 0.002025646 -0.003628714 -0.001069491 6 6 -0.002884655 -0.000473024 -0.004838779 7 6 -0.029159507 -0.021878900 0.028907404 8 6 -0.029159520 0.021878858 0.028907450 9 1 -0.000066990 0.000059788 -0.000099408 10 1 -0.000175236 -0.000134475 0.000051078 11 1 -0.000175237 0.000134476 0.000051080 12 1 -0.000066993 -0.000059788 -0.000099405 13 1 -0.002239419 -0.001783733 0.002891666 14 1 -0.002239421 0.001783728 0.002891668 15 16 0.046738307 0.000000037 -0.053242607 16 8 0.009744238 -0.000000011 0.002672317 17 8 -0.000600499 0.000000034 -0.016183997 18 1 0.001892965 0.001608225 -0.000442656 19 1 0.001892964 -0.001608221 -0.000442658 ------------------------------------------------------------------- Cartesian Forces: Max 0.053242607 RMS 0.013247594 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003762 at pt 67 Maximum DWI gradient std dev = 0.002670653 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.19839 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724989 0.709009 -0.636825 2 6 0 0.724989 -0.709008 -0.636826 3 6 0 1.830058 -1.408228 -0.098888 4 6 0 2.904564 -0.706120 0.424006 5 6 0 2.904564 0.706118 0.424007 6 6 0 1.830059 1.408227 -0.098886 7 6 0 -0.574059 1.322197 -0.888425 8 6 0 -0.574059 -1.322195 -0.888428 9 1 0 1.820208 -2.496532 -0.085650 10 1 0 3.754870 -1.237464 0.849380 11 1 0 3.754871 1.237462 0.849381 12 1 0 1.820210 2.496532 -0.085646 13 1 0 -0.670835 2.373951 -0.627034 14 1 0 -0.670836 -2.373950 -0.627038 15 16 0 -1.689755 0.000000 0.265429 16 8 0 -3.057321 0.000001 -0.187850 17 8 0 -1.385011 -0.000002 1.677070 18 1 0 -1.021413 1.165898 -1.874626 19 1 0 -1.021413 -1.165894 -1.874629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418017 0.000000 3 C 2.448110 1.414024 0.000000 4 C 2.806866 2.424030 1.385978 0.000000 5 C 2.424030 2.806866 2.428670 1.412238 0.000000 6 C 1.414024 2.448110 2.816455 2.428670 1.385978 7 C 1.458364 2.424174 3.722682 4.235252 3.768667 8 C 2.424174 1.458364 2.531907 3.768667 4.235252 9 H 3.432024 2.167613 1.088430 2.154333 3.419436 10 H 3.895862 3.415882 2.152503 1.089169 2.163671 11 H 3.415882 3.895862 3.406433 2.163671 1.089169 12 H 2.167613 3.432025 3.904794 3.419437 2.154333 13 H 2.172661 3.384236 4.564897 4.834770 4.082871 14 H 3.384236 2.172661 2.732404 4.082871 4.834770 15 S 2.673527 2.673527 3.808533 4.650970 4.650970 16 O 3.874292 3.874292 5.086993 6.034654 6.034654 17 O 3.210749 3.210748 3.933675 4.524292 4.524293 18 H 2.188794 2.845582 4.232051 4.919497 4.572571 19 H 2.845582 2.188794 3.367918 4.572571 4.919497 6 7 8 9 10 6 C 0.000000 7 C 2.531907 0.000000 8 C 3.722683 2.644391 0.000000 9 H 3.904794 4.578171 2.784966 0.000000 10 H 3.406433 5.320850 4.665488 2.490471 0.000000 11 H 2.152503 4.665488 5.320850 4.308121 2.474925 12 H 1.088430 2.784966 4.578171 4.993064 4.308121 13 H 2.732405 1.088062 3.706641 5.497272 5.899914 14 H 4.564897 3.706641 1.088062 2.552142 4.801904 15 S 3.808533 2.079510 2.079510 4.321548 5.613934 16 O 5.086994 2.899241 2.899242 5.480275 7.000936 17 O 3.933676 2.997936 2.997936 4.428687 5.351145 18 H 3.367918 1.094142 2.713543 4.968766 6.000769 19 H 4.232051 2.713543 1.094142 3.611905 5.498929 11 12 13 14 15 11 H 0.000000 12 H 2.490471 0.000000 13 H 4.801904 2.552143 0.000000 14 H 5.899914 5.497272 4.747901 0.000000 15 S 5.613935 4.321548 2.733191 2.733191 0.000000 16 O 7.000937 5.480276 3.394678 3.394678 1.440728 17 O 5.351146 4.428689 3.384464 3.384463 1.444161 18 H 5.498929 3.611905 1.771662 3.769602 2.527021 19 H 6.000769 4.968766 3.769602 1.771662 2.527021 16 17 18 19 16 O 0.000000 17 O 2.504905 0.000000 18 H 2.889542 3.755805 0.000000 19 H 2.889542 3.755805 2.331791 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1629211 0.7185428 0.6681853 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5727515518 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.chk" B after Tr= -0.000082 0.000000 0.000276 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.345239077641E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.97D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=3.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.45D-05 Max=9.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.56D-07 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=2.04D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.38D-08 Max=4.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.66D-09 Max=7.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001475521 -0.000502626 0.008403347 2 6 0.001475522 0.000502601 0.008403355 3 6 -0.002612667 0.000213719 -0.004712990 4 6 0.001919490 0.003243984 -0.001373403 5 6 0.001919480 -0.003243980 -0.001373403 6 6 -0.002612682 -0.000213716 -0.004712984 7 6 -0.028300223 -0.021715169 0.029268396 8 6 -0.028300236 0.021715127 0.029268442 9 1 -0.000042748 0.000035008 -0.000114551 10 1 -0.000166682 -0.000134458 0.000031772 11 1 -0.000166684 0.000134459 0.000031773 12 1 -0.000042751 -0.000035008 -0.000114549 13 1 -0.002299355 -0.001790149 0.003003161 14 1 -0.002299357 0.001790144 0.003003163 15 16 0.046511397 0.000000037 -0.053776803 16 8 0.010317955 -0.000000010 0.002208734 17 8 -0.000045547 0.000000035 -0.017274533 18 1 0.001634785 0.001566425 -0.000084463 19 1 0.001634783 -0.001566422 -0.000084465 ------------------------------------------------------------------- Cartesian Forces: Max 0.053776803 RMS 0.013248667 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003280 at pt 67 Maximum DWI gradient std dev = 0.002284496 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.44266 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725411 0.708872 -0.633024 2 6 0 0.725411 -0.708871 -0.633025 3 6 0 1.828956 -1.408187 -0.100931 4 6 0 2.905382 -0.704772 0.423330 5 6 0 2.905382 0.704770 0.423331 6 6 0 1.828957 1.408187 -0.100930 7 6 0 -0.586296 1.312745 -0.875464 8 6 0 -0.586296 -1.312743 -0.875467 9 1 0 1.820048 -2.496411 -0.086303 10 1 0 3.754027 -1.238157 0.849476 11 1 0 3.754028 1.238155 0.849477 12 1 0 1.820049 2.496411 -0.086300 13 1 0 -0.682961 2.364618 -0.611013 14 1 0 -0.682962 -2.364617 -0.611017 15 16 0 -1.682117 0.000000 0.256532 16 8 0 -3.053835 0.000001 -0.187213 17 8 0 -1.384924 -0.000002 1.671201 18 1 0 -1.013720 1.173953 -1.874665 19 1 0 -1.013721 -1.173949 -1.874667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417742 0.000000 3 C 2.445991 1.410666 0.000000 4 C 2.804736 2.422432 1.388645 0.000000 5 C 2.422432 2.804736 2.428607 1.409542 0.000000 6 C 1.410666 2.445991 2.816374 2.428607 1.388645 7 C 1.464246 2.422041 3.719787 4.236632 3.774694 8 C 2.422041 1.464246 2.538200 3.774694 4.236632 9 H 3.430885 2.166203 1.088359 2.155841 3.418368 10 H 3.893744 3.413278 2.153621 1.089174 2.162583 11 H 3.413278 3.893744 3.407683 2.162583 1.089174 12 H 2.166203 3.430885 3.904636 3.418368 2.155841 13 H 2.173820 3.380877 4.561137 4.833966 4.086706 14 H 3.380877 2.173820 2.735813 4.086706 4.833966 15 S 2.662706 2.662706 3.799790 4.644316 4.644316 16 O 3.870910 3.870910 5.082527 6.031727 6.031727 17 O 3.203978 3.203977 3.930963 4.523340 4.523341 18 H 2.186905 2.848030 4.230176 4.916274 4.567306 19 H 2.848030 2.186905 3.358842 4.567306 4.916274 6 7 8 9 10 6 C 0.000000 7 C 2.538200 0.000000 8 C 3.719787 2.625489 0.000000 9 H 3.904636 4.574160 2.795414 0.000000 10 H 3.407683 5.321741 4.671123 2.489812 0.000000 11 H 2.153621 4.671124 5.321741 4.308474 2.476312 12 H 1.088359 2.795414 4.574160 4.992822 4.308474 13 H 2.735814 1.088905 3.688125 5.492720 5.899142 14 H 4.561137 3.688125 1.088905 2.560810 4.805083 15 S 3.799791 2.050742 2.050742 4.314483 5.606807 16 O 5.082528 2.878496 2.878496 5.476950 6.996767 17 O 3.930964 2.974326 2.974326 4.426367 5.349494 18 H 3.358842 1.095608 2.713807 4.969915 5.997553 19 H 4.230176 2.713807 1.095608 3.602415 5.491493 11 12 13 14 15 11 H 0.000000 12 H 2.489812 0.000000 13 H 4.805083 2.560811 0.000000 14 H 5.899143 5.492721 4.729235 0.000000 15 S 5.606807 4.314484 2.709680 2.709680 0.000000 16 O 6.996767 5.476951 3.375213 3.375213 1.441707 17 O 5.349495 4.426369 3.360458 3.360458 1.445549 18 H 5.491493 3.602415 1.767456 3.771960 2.523276 19 H 5.997553 4.969915 3.771960 1.767456 2.523276 16 17 18 19 16 O 0.000000 17 O 2.497792 0.000000 18 H 2.896157 3.753549 0.000000 19 H 2.896158 3.753549 2.347903 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1803021 0.7205733 0.6695295 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9132138712 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.404679682562E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.84D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.53D-07 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.88D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=4.08D-08 Max=4.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000329345 -0.000068646 0.008744387 2 6 0.000329346 0.000068621 0.008744393 3 6 -0.002330527 -0.000038832 -0.004493273 4 6 0.001764105 0.002810152 -0.001689804 5 6 0.001764095 -0.002810147 -0.001689802 6 6 -0.002330541 0.000038835 -0.004493266 7 6 -0.026876806 -0.020926124 0.029047662 8 6 -0.026876819 0.020926081 0.029047706 9 1 -0.000019756 0.000010803 -0.000133924 10 1 -0.000152799 -0.000129481 0.000004218 11 1 -0.000152800 0.000129482 0.000004220 12 1 -0.000019758 -0.000010803 -0.000133921 13 1 -0.002303103 -0.001750300 0.003070387 14 1 -0.002303104 0.001750295 0.003070390 15 16 0.045255657 0.000000036 -0.053170406 16 8 0.010653803 -0.000000010 0.001613816 17 8 0.000580763 0.000000036 -0.018035490 18 1 0.001344450 0.001509086 0.000246355 19 1 0.001344449 -0.001509084 0.000246353 ------------------------------------------------------------------- Cartesian Forces: Max 0.053170406 RMS 0.012978446 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000954903 Current lowest Hessian eigenvalue = 0.0004005821 Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002921 at pt 67 Maximum DWI gradient std dev = 0.001994486 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.68693 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725340 0.708900 -0.628965 2 6 0 0.725340 -0.708899 -0.628966 3 6 0 1.827947 -1.408256 -0.102922 4 6 0 2.906146 -0.703584 0.422487 5 6 0 2.906146 0.703583 0.422488 6 6 0 1.827947 1.408256 -0.102920 7 6 0 -0.598167 1.303482 -0.862315 8 6 0 -0.598167 -1.303480 -0.862318 9 1 0 1.819999 -2.496412 -0.087094 10 1 0 3.753245 -1.238834 0.849404 11 1 0 3.753246 1.238832 0.849405 12 1 0 1.820000 2.496412 -0.087090 13 1 0 -0.695345 2.355319 -0.594231 14 1 0 -0.695345 -2.355318 -0.594235 15 16 0 -1.674531 0.000000 0.247545 16 8 0 -3.050163 0.000001 -0.186779 17 8 0 -1.384611 -0.000002 1.664942 18 1 0 -1.007361 1.181957 -1.872968 19 1 0 -1.007361 -1.181954 -1.872971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417799 0.000000 3 C 2.444343 1.407680 0.000000 4 C 2.802958 2.421052 1.391090 0.000000 5 C 2.421052 2.802958 2.428670 1.407167 0.000000 6 C 1.407680 2.444343 2.816513 2.428670 1.391090 7 C 1.469575 2.419876 3.717019 4.237834 3.780318 8 C 2.419876 1.469575 2.544344 3.780318 4.237834 9 H 3.430150 2.164973 1.088300 2.157225 3.417508 10 H 3.891972 3.410955 2.154623 1.089186 2.161670 11 H 3.410955 3.891972 3.408926 2.161670 1.089186 12 H 2.164973 3.430150 3.904709 3.417508 2.157225 13 H 2.174914 3.377719 4.557728 4.833357 4.090561 14 H 3.377719 2.174914 2.739583 4.090561 4.833357 15 S 2.651450 2.651450 3.791221 4.637697 4.637697 16 O 3.866846 3.866846 5.078009 6.028587 6.028587 17 O 3.196318 3.196317 3.927983 4.522092 4.522093 18 H 2.184853 2.850462 4.228621 4.913239 4.562181 19 H 2.850461 2.184853 3.350112 4.562181 4.913239 6 7 8 9 10 6 C 0.000000 7 C 2.544344 0.000000 8 C 3.717019 2.606963 0.000000 9 H 3.904709 4.570305 2.805635 0.000000 10 H 3.408926 5.322418 4.676425 2.489171 0.000000 11 H 2.154623 4.676425 5.322418 4.308889 2.477666 12 H 1.088300 2.805635 4.570306 4.992825 4.308889 13 H 2.739583 1.089805 3.669895 5.488483 5.898472 14 H 4.557728 3.669895 1.089805 2.569836 4.808387 15 S 3.791222 2.022230 2.022230 4.307644 5.599794 16 O 5.078009 2.857919 2.857919 5.473618 6.992478 17 O 3.927984 2.950355 2.950355 4.423937 5.347651 18 H 3.350112 1.097100 2.714085 4.971289 5.994573 19 H 4.228621 2.714085 1.097100 3.593205 5.484334 11 12 13 14 15 11 H 0.000000 12 H 2.489171 0.000000 13 H 4.808387 2.569836 0.000000 14 H 5.898472 5.488483 4.710638 0.000000 15 S 5.599794 4.307644 2.686061 2.686061 0.000000 16 O 6.992478 5.473618 3.355401 3.355401 1.442568 17 O 5.347652 4.423939 3.335640 3.335639 1.446744 18 H 5.484334 3.593205 1.763321 3.774232 2.517681 19 H 5.994573 4.971289 3.774232 1.763321 2.517681 16 17 18 19 16 O 0.000000 17 O 2.490569 0.000000 18 H 2.900569 3.749154 0.000000 19 H 2.900569 3.749154 2.363911 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1980064 0.7226867 0.6708718 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2659736097 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.462276443108E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.73D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.20D-04 Max=1.17D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.65D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.14D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.61D-07 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=1.73D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.78D-08 Max=3.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.00D-09 Max=7.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000713459 0.000224699 0.009008279 2 6 -0.000713459 -0.000224723 0.009008285 3 6 -0.002061992 -0.000268208 -0.004203187 4 6 0.001574096 0.002363566 -0.002010047 5 6 0.001574086 -0.002363562 -0.002010045 6 6 -0.002062006 0.000268210 -0.004203180 7 6 -0.024996221 -0.019556342 0.028292376 8 6 -0.024996232 0.019556299 0.028292417 9 1 0.000000540 -0.000011418 -0.000156953 10 1 -0.000134532 -0.000120182 -0.000031258 11 1 -0.000134534 0.000120183 -0.000031256 12 1 0.000000538 0.000011418 -0.000156951 13 1 -0.002251713 -0.001667239 0.003095817 14 1 -0.002251714 0.001667234 0.003095819 15 16 0.043067582 0.000000035 -0.051507485 16 8 0.010744907 -0.000000009 0.000901776 17 8 0.001258127 0.000000037 -0.018446539 18 1 0.001047993 0.001450152 0.000531068 19 1 0.001047992 -0.001450150 0.000531065 ------------------------------------------------------------------- Cartesian Forces: Max 0.051507485 RMS 0.012463956 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002660 at pt 67 Maximum DWI gradient std dev = 0.001786372 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 = 2.93120 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724793 0.709045 -0.624589 2 6 0 0.724793 -0.709043 -0.624590 3 6 0 1.827009 -1.408432 -0.104862 4 6 0 2.906853 -0.702549 0.421446 5 6 0 2.906853 0.702548 0.421447 6 6 0 1.827010 1.408432 -0.104860 7 6 0 -0.609652 1.294528 -0.848975 8 6 0 -0.609652 -1.294526 -0.848977 9 1 0 1.820053 -2.496532 -0.088065 10 1 0 3.752538 -1.239482 0.849102 11 1 0 3.752539 1.239480 0.849104 12 1 0 1.820055 2.496532 -0.088062 13 1 0 -0.707917 2.346134 -0.576558 14 1 0 -0.707918 -2.346132 -0.576562 15 16 0 -1.667026 0.000000 0.238484 16 8 0 -3.046315 0.000001 -0.186598 17 8 0 -1.384031 -0.000002 1.658279 18 1 0 -1.002312 1.190067 -1.869666 19 1 0 -1.002313 -1.190063 -1.869669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418088 0.000000 3 C 2.443093 1.405042 0.000000 4 C 2.801458 2.419838 1.393317 0.000000 5 C 2.419838 2.801458 2.428847 1.405097 0.000000 6 C 1.405042 2.443093 2.816864 2.428847 1.393317 7 C 1.474409 2.417724 3.714433 4.238878 3.785527 8 C 2.417724 1.474409 2.550294 3.785527 4.238878 9 H 3.429748 2.163924 1.088252 2.158496 3.416847 10 H 3.890470 3.408867 2.155516 1.089206 2.160915 11 H 3.408867 3.890470 3.410154 2.160915 1.089206 12 H 2.163924 3.429748 3.905006 3.416847 2.158496 13 H 2.176012 3.374770 4.554680 4.832912 4.094380 14 H 3.374770 2.176011 2.743654 4.094380 4.832912 15 S 2.639780 2.639780 3.782836 4.631135 4.631135 16 O 3.862102 3.862102 5.073426 6.025238 6.025238 17 O 3.187691 3.187690 3.924681 4.520510 4.520510 18 H 2.182772 2.853021 4.227505 4.910475 4.557242 19 H 2.853021 2.182772 3.341750 4.557242 4.910475 6 7 8 9 10 6 C 0.000000 7 C 2.550295 0.000000 8 C 3.714433 2.589053 0.000000 9 H 3.905006 4.566682 2.815542 0.000000 10 H 3.410154 5.322910 4.681368 2.488564 0.000000 11 H 2.155516 4.681368 5.322910 4.309358 2.478962 12 H 1.088252 2.815542 4.566682 4.993063 4.309358 13 H 2.743654 1.090753 3.652159 5.484584 5.897864 14 H 4.554680 3.652159 1.090753 2.579125 4.811741 15 S 3.782836 1.994094 1.994094 4.301049 5.592928 16 O 5.073426 2.837581 2.837582 5.470276 6.988089 17 O 3.924682 2.926054 2.926054 4.421372 5.345598 18 H 3.341750 1.098593 2.714625 4.973014 5.991912 19 H 4.227505 2.714625 1.098593 3.584232 5.477478 11 12 13 14 15 11 H 0.000000 12 H 2.488564 0.000000 13 H 4.811742 2.579126 0.000000 14 H 5.897865 5.484585 4.692266 0.000000 15 S 5.592928 4.301050 2.662429 2.662429 0.000000 16 O 6.988089 5.470277 3.335343 3.335343 1.443306 17 O 5.345599 4.421374 3.309981 3.309981 1.447723 18 H 5.477478 3.584232 1.759343 3.776704 2.510459 19 H 5.991912 4.973013 3.776704 1.759343 2.510459 16 17 18 19 16 O 0.000000 17 O 2.483296 0.000000 18 H 2.902916 3.742776 0.000000 19 H 2.902916 3.742776 2.380131 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2159918 0.7248863 0.6722072 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6300660390 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.517054681533E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.63D-03 Max=4.36D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.88D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.34D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.82D-06 Max=3.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.80D-07 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.59D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.49D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001617462 0.000402955 0.009194939 2 6 -0.001617463 -0.000402980 0.009194943 3 6 -0.001820942 -0.000463642 -0.003859679 4 6 0.001362936 0.001930323 -0.002326111 5 6 0.001362927 -0.001930318 -0.002326108 6 6 -0.001820956 0.000463644 -0.003859672 7 6 -0.022738403 -0.017652060 0.027040311 8 6 -0.022738414 0.017652019 0.027040347 9 1 0.000017394 -0.000030557 -0.000182679 10 1 -0.000112409 -0.000107358 -0.000074255 11 1 -0.000112411 0.000107359 -0.000074254 12 1 0.000017392 0.000030557 -0.000182677 13 1 -0.002146860 -0.001544368 0.003081153 14 1 -0.002146862 0.001544363 0.003081155 15 16 0.040026507 0.000000035 -0.048863946 16 8 0.010586224 -0.000000008 0.000087329 17 8 0.001965945 0.000000037 -0.018488455 18 1 0.000766429 0.001400111 0.000758831 19 1 0.000766428 -0.001400111 0.000758829 ------------------------------------------------------------------- Cartesian Forces: Max 0.048863946 RMS 0.011727936 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002476 at pt 29 Maximum DWI gradient std dev = 0.001652261 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 3.17547 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723778 0.709270 -0.619823 2 6 0 0.723777 -0.709269 -0.619824 3 6 0 1.826122 -1.408711 -0.106752 4 6 0 2.907499 -0.701656 0.420171 5 6 0 2.907499 0.701655 0.420171 6 6 0 1.826122 1.408711 -0.106751 7 6 0 -0.620721 1.286030 -0.835438 8 6 0 -0.620721 -1.286029 -0.835440 9 1 0 1.820204 -2.496766 -0.089269 10 1 0 3.751926 -1.240089 0.848493 11 1 0 3.751927 1.240087 0.848494 12 1 0 1.820205 2.496766 -0.089266 13 1 0 -0.720594 2.337153 -0.557820 14 1 0 -0.720595 -2.337152 -0.557825 15 16 0 -1.659643 0.000000 0.229368 16 8 0 -3.042298 0.000001 -0.186737 17 8 0 -1.383133 -0.000002 1.651192 18 1 0 -0.998518 1.198511 -1.864878 19 1 0 -0.998518 -1.198507 -1.864880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418539 0.000000 3 C 2.442181 1.402720 0.000000 4 C 2.800167 2.418736 1.395332 0.000000 5 C 2.418736 2.800167 2.429129 1.403311 0.000000 6 C 1.402720 2.442181 2.817422 2.429129 1.395332 7 C 1.478789 2.415654 3.712095 4.239785 3.790301 8 C 2.415654 1.478789 2.555988 3.790301 4.239786 9 H 3.429621 2.163050 1.088211 2.159666 3.416378 10 H 3.889169 3.406965 2.156305 1.089233 2.160298 11 H 3.406965 3.889169 3.411357 2.160298 1.089233 12 H 2.163050 3.429622 3.905520 3.416378 2.159666 13 H 2.177168 3.372053 4.552002 4.832586 4.098095 14 H 3.372054 2.177168 2.747951 4.098095 4.832586 15 S 2.627714 2.627714 3.774652 4.624663 4.624663 16 O 3.856676 3.856676 5.068765 6.021689 6.021689 17 O 3.177994 3.177994 3.920988 4.518545 4.518546 18 H 2.180785 2.855886 4.226961 4.908060 4.552504 19 H 2.855886 2.180785 3.333735 4.552504 4.908060 6 7 8 9 10 6 C 0.000000 7 C 2.555988 0.000000 8 C 3.712095 2.572059 0.000000 9 H 3.905520 4.563379 2.825025 0.000000 10 H 3.411357 5.323246 4.685913 2.488008 0.000000 11 H 2.156305 4.685913 5.323246 4.309875 2.480176 12 H 1.088211 2.825026 4.563379 4.993532 4.309875 13 H 2.747951 1.091744 3.635175 5.481056 5.897273 14 H 4.552002 3.635175 1.091744 2.588567 4.815052 15 S 3.774652 1.966481 1.966481 4.294729 5.586252 16 O 5.068765 2.817574 2.817574 5.466925 6.983625 17 O 3.920989 2.901462 2.901462 4.418642 5.343311 18 H 3.333735 1.100063 2.715770 4.975244 5.989647 19 H 4.226961 2.715770 1.100063 3.575397 5.470909 11 12 13 14 15 11 H 0.000000 12 H 2.488008 0.000000 13 H 4.815052 2.588567 0.000000 14 H 5.897273 5.481056 4.674306 0.000000 15 S 5.586253 4.294730 2.638894 2.638894 0.000000 16 O 6.983625 5.466925 3.315161 3.315161 1.443911 17 O 5.343312 4.418644 3.283441 3.283441 1.448462 18 H 5.470909 3.575397 1.755605 3.779754 2.501875 19 H 5.989647 4.975244 3.779754 1.755605 2.501875 16 17 18 19 16 O 0.000000 17 O 2.476049 0.000000 18 H 2.903380 3.734583 0.000000 19 H 2.903381 3.734583 2.397018 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2341978 0.7271770 0.6735285 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0041825798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.chk" B after Tr= -0.000194 0.000000 0.000464 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.568142122208E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.54D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.61D-04 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.33D-05 Max=6.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.21D-05 Max=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.54D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.46D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=3.23D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.92D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002361846 0.000494039 0.009297513 2 6 -0.002361846 -0.000494063 0.009297516 3 6 -0.001613753 -0.000618342 -0.003474488 4 6 0.001143864 0.001528527 -0.002629948 5 6 0.001143855 -0.001528521 -0.002629944 6 6 -0.001613765 0.000618343 -0.003474480 7 6 -0.020168805 -0.015266875 0.025326606 8 6 -0.020168815 0.015266836 0.025326637 9 1 0.000030574 -0.000046029 -0.000209742 10 1 -0.000086707 -0.000091800 -0.000124406 11 1 -0.000086708 0.000091801 -0.000124405 12 1 0.000030572 0.000046029 -0.000209740 13 1 -0.001990630 -0.001385648 0.003027086 14 1 -0.001990631 0.001385642 0.003027088 15 16 0.036206694 0.000000033 -0.045318470 16 8 0.010173675 -0.000000007 -0.000813268 17 8 0.002681669 0.000000036 -0.018142429 18 1 0.000516302 0.001366057 0.000924439 19 1 0.000516301 -0.001366057 0.000924436 ------------------------------------------------------------------- Cartesian Forces: Max 0.045318470 RMS 0.010792931 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 = 0.001592469 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 3.41973 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722290 0.709552 -0.614571 2 6 0 0.722289 -0.709551 -0.614572 3 6 0 1.825257 -1.409092 -0.108596 4 6 0 2.908084 -0.700893 0.418607 5 6 0 2.908084 0.700892 0.418607 6 6 0 1.825258 1.409092 -0.108594 7 6 0 -0.631323 1.278185 -0.821697 8 6 0 -0.631323 -1.278183 -0.821700 9 1 0 1.820445 -2.497113 -0.090770 10 1 0 3.751441 -1.240643 0.847464 11 1 0 3.751442 1.240641 0.847466 12 1 0 1.820446 2.497113 -0.090767 13 1 0 -0.733265 2.328498 -0.537790 14 1 0 -0.733266 -2.328497 -0.537794 15 16 0 -1.652439 0.000000 0.220219 16 8 0 -3.038127 0.000001 -0.187287 17 8 0 -1.381848 -0.000002 1.643661 18 1 0 -0.995885 1.207605 -1.858701 19 1 0 -0.995885 -1.207601 -1.858704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419102 0.000000 3 C 2.441557 1.400681 0.000000 4 C 2.799019 2.417691 1.397140 0.000000 5 C 2.417691 2.799019 2.429504 1.401785 0.000000 6 C 1.400681 2.441557 2.818184 2.429504 1.397140 7 C 1.482738 2.413765 3.710089 4.240578 3.794605 8 C 2.413765 1.482738 2.561336 3.794605 4.240578 9 H 3.429725 2.162335 1.088178 2.160748 3.416089 10 H 3.888002 3.405197 2.156991 1.089266 2.159798 11 H 3.405197 3.888002 3.412525 2.159798 1.089266 12 H 2.162335 3.429725 3.906249 3.416089 2.160748 13 H 2.178422 3.369611 4.549706 4.832321 4.101612 14 H 3.369611 2.178422 2.752373 4.101612 4.832321 15 S 2.615277 2.615277 3.766700 4.618330 4.618331 16 O 3.850554 3.850554 5.064015 6.017955 6.017955 17 O 3.167091 3.167091 3.916818 4.516140 4.516140 18 H 2.179000 2.859277 4.227152 4.906064 4.547952 19 H 2.859277 2.179000 3.326007 4.547952 4.906064 6 7 8 9 10 6 C 0.000000 7 C 2.561336 0.000000 8 C 3.710089 2.556368 0.000000 9 H 3.906249 4.560515 2.833940 0.000000 10 H 3.412525 5.323459 4.690004 2.487518 0.000000 11 H 2.156991 4.690004 5.323459 4.310434 2.481284 12 H 1.088178 2.833940 4.560515 4.994226 4.310434 13 H 2.752373 1.092773 3.619275 5.477936 5.896634 14 H 4.549706 3.619275 1.092773 2.598018 4.818191 15 S 3.766701 1.939594 1.939594 4.288730 5.579834 16 O 5.064015 2.798024 2.798024 5.463572 6.979122 17 O 3.916819 2.876637 2.876636 4.415710 5.340765 18 H 3.326006 1.101483 2.717981 4.978175 5.987850 19 H 4.227152 2.717981 1.101483 3.566531 5.464571 11 12 13 14 15 11 H 0.000000 12 H 2.487518 0.000000 13 H 4.818191 2.598019 0.000000 14 H 5.896634 5.477937 4.656995 0.000000 15 S 5.579834 4.288731 2.615600 2.615600 0.000000 16 O 6.979122 5.463572 3.295018 3.295018 1.444366 17 O 5.340766 4.415711 3.255963 3.255963 1.448932 18 H 5.464571 3.566531 1.752193 3.783884 2.492244 19 H 5.987850 4.978175 3.783884 1.752193 2.492245 16 17 18 19 16 O 0.000000 17 O 2.468933 0.000000 18 H 2.902187 3.724758 0.000000 19 H 2.902187 3.724757 2.415205 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2525335 0.7295644 0.6748247 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3863789346 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.614776921014E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.46D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.37D-04 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.84D-05 Max=5.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.10D-05 Max=1.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.31D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=9.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.35D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.99D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.49D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002934023 0.000523621 0.009302999 2 6 -0.002934023 -0.000523645 0.009303002 3 6 -0.001441023 -0.000728263 -0.003055540 4 6 0.000930798 0.001170138 -0.002913016 5 6 0.000930789 -0.001170131 -0.002913011 6 6 -0.001441035 0.000728263 -0.003055533 7 6 -0.017351151 -0.012472004 0.023192482 8 6 -0.017351160 0.012471967 0.023192507 9 1 0.000040181 -0.000057421 -0.000236342 10 1 -0.000057421 -0.000074333 -0.000181189 11 1 -0.000057422 0.000074334 -0.000181187 12 1 0.000040179 0.000057421 -0.000236340 13 1 -0.001785642 -0.001196109 0.002933126 14 1 -0.001785644 0.001196103 0.002933127 15 16 0.031692955 0.000000031 -0.040966922 16 8 0.009504814 -0.000000006 -0.001780433 17 8 0.003378345 0.000000035 -0.017391315 18 1 0.000310242 0.001351583 0.001026794 19 1 0.000310241 -0.001351583 0.001026791 ------------------------------------------------------------------- Cartesian Forces: Max 0.040966922 RMS 0.009686231 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002161 at pt 29 Maximum DWI gradient std dev = 0.001615970 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.66397 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720311 0.709874 -0.608710 2 6 0 0.720311 -0.709873 -0.608712 3 6 0 1.824388 -1.409575 -0.110389 4 6 0 2.908612 -0.700248 0.416681 5 6 0 2.908612 0.700247 0.416682 6 6 0 1.824389 1.409575 -0.110387 7 6 0 -0.641374 1.271254 -0.807751 8 6 0 -0.641375 -1.271252 -0.807754 9 1 0 1.820775 -2.497573 -0.092646 10 1 0 3.751131 -1.241128 0.845858 11 1 0 3.751132 1.241126 0.845860 12 1 0 1.820777 2.497573 -0.092643 13 1 0 -0.745761 2.320330 -0.516177 14 1 0 -0.745762 -2.320329 -0.516182 15 16 0 -1.645501 0.000000 0.211072 16 8 0 -3.033826 0.000001 -0.188374 17 8 0 -1.380086 -0.000002 1.635665 18 1 0 -0.994275 1.217780 -1.851213 19 1 0 -0.994275 -1.217776 -1.851215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419746 0.000000 3 C 2.441183 1.398891 0.000000 4 C 2.797951 2.416647 1.398745 0.000000 5 C 2.416647 2.797951 2.429958 1.400496 0.000000 6 C 1.398891 2.441183 2.819150 2.429958 1.398745 7 C 1.486254 2.412191 3.708523 4.241280 3.798380 8 C 2.412191 1.486254 2.566211 3.798380 4.241280 9 H 3.430023 2.161763 1.088149 2.161754 3.415971 10 H 3.886907 3.403510 2.157573 1.089304 2.159391 11 H 3.403510 3.886907 3.413644 2.159391 1.089304 12 H 2.161763 3.430023 3.907190 3.415971 2.161754 13 H 2.179794 3.367500 4.547804 4.832035 4.104795 14 H 3.367500 2.179794 2.756776 4.104795 4.832035 15 S 2.602504 2.602504 3.759038 4.612219 4.612219 16 O 3.843716 3.843716 5.059173 6.014068 6.014068 17 O 3.154808 3.154807 3.912065 4.513224 4.513225 18 H 2.177518 2.863470 4.228277 4.904559 4.543535 19 H 2.863470 2.177518 3.318452 4.543535 4.904559 6 7 8 9 10 6 C 0.000000 7 C 2.566211 0.000000 8 C 3.708523 2.542506 0.000000 9 H 3.907190 4.558247 2.842081 0.000000 10 H 3.413644 5.323588 4.693554 2.487111 0.000000 11 H 2.157573 4.693554 5.323589 4.311026 2.482254 12 H 1.088149 2.842081 4.558247 4.995147 4.311026 13 H 2.756776 1.093834 3.604910 5.475279 5.895860 14 H 4.547805 3.604910 1.093834 2.607280 4.820983 15 S 3.759039 1.913728 1.913728 4.283128 5.573777 16 O 5.059174 2.779126 2.779126 5.460238 6.974646 17 O 3.912066 2.851679 2.851678 4.412532 5.337938 18 H 3.318452 1.102819 2.721879 4.982059 5.986593 19 H 4.228277 2.721879 1.102819 3.557380 5.458354 11 12 13 14 15 11 H 0.000000 12 H 2.487111 0.000000 13 H 4.820983 2.607280 0.000000 14 H 5.895860 5.475279 4.640659 0.000000 15 S 5.573777 4.283129 2.592750 2.592750 0.000000 16 O 6.974646 5.460238 3.275153 3.275153 1.444647 17 O 5.337938 4.412533 3.227497 3.227496 1.449108 18 H 5.458354 3.557380 1.749199 3.789760 2.481955 19 H 5.986593 4.982059 3.789760 1.749199 2.481955 16 17 18 19 16 O 0.000000 17 O 2.462109 0.000000 18 H 2.899619 3.713511 0.000000 19 H 2.899619 3.713510 2.435556 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2708536 0.7320529 0.6760782 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7734977123 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.656343959599E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.38D-03 Max=3.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.15D-04 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.59D-05 Max=4.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.00D-05 Max=1.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.11D-06 Max=3.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.03D-07 Max=8.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.25D-07 Max=1.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.79D-08 Max=2.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.07D-09 Max=7.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003325012 0.000512749 0.009192576 2 6 -0.003325012 -0.000512773 0.009192578 3 6 -0.001298379 -0.000790956 -0.002608528 4 6 0.000739218 0.000862468 -0.003165687 5 6 0.000739210 -0.000862462 -0.003165682 6 6 -0.001298391 0.000790955 -0.002608520 7 6 -0.014362181 -0.009372102 0.020697096 8 6 -0.014362188 0.009372069 0.020697114 9 1 0.000046484 -0.000064384 -0.000260032 10 1 -0.000024313 -0.000055855 -0.000243726 11 1 -0.000024315 0.000055857 -0.000243724 12 1 0.000046482 0.000064384 -0.000260030 13 1 -0.001535849 -0.000983018 0.002797715 14 1 -0.001535851 0.000983013 0.002797716 15 16 0.026602866 0.000000028 -0.035942896 16 8 0.008581760 -0.000000005 -0.002788171 17 8 0.004020899 0.000000033 -0.016224146 18 1 0.000157286 0.001356166 0.001068175 19 1 0.000157286 -0.001356167 0.001068172 ------------------------------------------------------------------- Cartesian Forces: Max 0.035942896 RMS 0.008446384 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001967 at pt 33 Maximum DWI gradient std dev = 0.001738296 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 = 3.90817 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.717812 0.710227 -0.602092 2 6 0 0.717812 -0.710226 -0.602094 3 6 0 1.823485 -1.410160 -0.112118 4 6 0 2.909094 -0.699711 0.414293 5 6 0 2.909094 0.699710 0.414294 6 6 0 1.823485 1.410160 -0.112116 7 6 0 -0.650736 1.265595 -0.793617 8 6 0 -0.650736 -1.265593 -0.793620 9 1 0 1.821198 -2.498146 -0.094988 10 1 0 3.751081 -1.241525 0.843444 11 1 0 3.751081 1.241523 0.843445 12 1 0 1.821199 2.498146 -0.094984 13 1 0 -0.757809 2.312877 -0.492644 14 1 0 -0.757810 -2.312876 -0.492649 15 16 0 -1.638964 0.000000 0.201984 16 8 0 -3.029446 0.000001 -0.190182 17 8 0 -1.377729 -0.000002 1.627210 18 1 0 -0.993490 1.229610 -1.842473 19 1 0 -0.993490 -1.229606 -1.842476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420453 0.000000 3 C 2.441030 1.397317 0.000000 4 C 2.796905 2.415547 1.400140 0.000000 5 C 2.415547 2.796905 2.430475 1.399420 0.000000 6 C 1.397317 2.441030 2.820320 2.430475 1.400141 7 C 1.489309 2.411115 3.707543 4.241918 3.801535 8 C 2.411115 1.489309 2.570431 3.801535 4.241918 9 H 3.430492 2.161314 1.088124 2.162696 3.416016 10 H 3.885824 3.401849 2.158046 1.089346 2.159052 11 H 3.401849 3.885824 3.414696 2.159052 1.089346 12 H 2.161314 3.430492 3.908344 3.416016 2.162696 13 H 2.181267 3.365797 4.546305 4.831604 4.107436 14 H 3.365797 2.181267 2.760939 4.107436 4.831605 15 S 2.589470 2.589470 3.751768 4.606463 4.606463 16 O 3.836149 3.836149 5.054264 6.010095 6.010095 17 O 3.140941 3.140940 3.906607 4.509724 4.509725 18 H 2.176432 2.868808 4.230586 4.903614 4.539158 19 H 2.868808 2.176432 3.310904 4.539158 4.903614 6 7 8 9 10 6 C 0.000000 7 C 2.570431 0.000000 8 C 3.707543 2.531189 0.000000 9 H 3.908344 4.556785 2.849164 0.000000 10 H 3.414696 5.323684 4.696440 2.486804 0.000000 11 H 2.158046 4.696440 5.323684 4.311639 2.483049 12 H 1.088124 2.849164 4.556785 4.996292 4.311639 13 H 2.760939 1.094920 3.592701 5.473149 5.894828 14 H 4.546305 3.592701 1.094920 2.616055 4.823176 15 S 3.751768 1.889324 1.889324 4.278043 5.568253 16 O 5.054264 2.761182 2.761182 5.456973 6.970317 17 O 3.906608 2.826775 2.826775 4.409062 5.334825 18 H 3.310904 1.104026 2.728299 4.987218 5.985951 19 H 4.230586 2.728299 1.104026 3.547587 5.452087 11 12 13 14 15 11 H 0.000000 12 H 2.486804 0.000000 13 H 4.823176 2.616055 0.000000 14 H 5.894828 5.473149 4.625753 0.000000 15 S 5.568253 4.278043 2.570670 2.570670 0.000000 16 O 6.970317 5.456973 3.255951 3.255951 1.444727 17 O 5.334826 4.409064 3.198045 3.198045 1.448970 18 H 5.452087 3.547587 1.746726 3.798260 2.471515 19 H 5.985951 4.987218 3.798260 1.746726 2.471515 16 17 18 19 16 O 0.000000 17 O 2.455826 0.000000 18 H 2.896053 3.701120 0.000000 19 H 2.896054 3.701120 2.459217 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2889181 0.7346406 0.6772598 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1601085419 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.692444613831E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.32D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.96D-04 Max=7.72D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.43D-05 Max=3.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.22D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.95D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.63D-07 Max=7.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.16D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.61D-08 Max=2.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.67D-09 Max=7.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003526966 0.000477057 0.008942469 2 6 -0.003526965 -0.000477079 0.008942470 3 6 -0.001176935 -0.000804928 -0.002139135 4 6 0.000587640 0.000609293 -0.003376489 5 6 0.000587632 -0.000609286 -0.003376484 6 6 -0.001176946 0.000804926 -0.002139127 7 6 -0.011309482 -0.006128962 0.017934552 8 6 -0.011309488 0.006128932 0.017934562 9 1 0.000049770 -0.000066618 -0.000277470 10 1 0.000012851 -0.000037385 -0.000310387 11 1 0.000012849 0.000037387 -0.000310385 12 1 0.000049768 0.000066618 -0.000277468 13 1 -0.001248621 -0.000757368 0.002618853 14 1 -0.001248622 0.000757363 0.002618853 15 16 0.021118845 0.000000025 -0.030446515 16 8 0.007419212 -0.000000004 -0.003798651 17 8 0.004560605 0.000000031 -0.014648301 18 1 0.000062426 0.001374061 0.001054328 19 1 0.000062425 -0.001374061 0.001054325 ------------------------------------------------------------------- Cartesian Forces: Max 0.030446515 RMS 0.007131780 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001712 at pt 33 Maximum DWI gradient std dev = 0.001978859 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24414 NET REACTION COORDINATE UP TO THIS POINT = 4.15231 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.714764 0.710606 -0.594558 2 6 0 0.714764 -0.710605 -0.594559 3 6 0 1.822519 -1.410843 -0.113748 4 6 0 2.909559 -0.699269 0.411312 5 6 0 2.909560 0.699268 0.411313 6 6 0 1.822520 1.410843 -0.113747 7 6 0 -0.659191 1.261678 -0.779360 8 6 0 -0.659191 -1.261676 -0.779363 9 1 0 1.821719 -2.498826 -0.097882 10 1 0 3.751424 -1.241811 0.839895 11 1 0 3.751425 1.241809 0.839896 12 1 0 1.821720 2.498826 -0.097878 13 1 0 -0.768964 2.306454 -0.466879 14 1 0 -0.768965 -2.306453 -0.466884 15 16 0 -1.633043 0.000000 0.193063 16 8 0 -3.025091 0.000001 -0.192960 17 8 0 -1.374647 -0.000002 1.618358 18 1 0 -0.993234 1.243800 -1.832555 19 1 0 -0.993234 -1.243796 -1.832558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421212 0.000000 3 C 2.441075 1.395934 0.000000 4 C 2.795827 2.414339 1.401315 0.000000 5 C 2.414339 2.795827 2.431032 1.398538 0.000000 6 C 1.395934 2.441075 2.821686 2.431032 1.401315 7 C 1.491839 2.410768 3.707329 4.242522 3.803943 8 C 2.410768 1.491839 2.573748 3.803944 4.242522 9 H 3.431107 2.160965 1.088099 2.163581 3.416209 10 H 3.884700 3.400168 2.158398 1.089390 2.158751 11 H 3.400168 3.884700 3.415652 2.158751 1.089390 12 H 2.160965 3.431107 3.909702 3.416209 2.163581 13 H 2.182769 3.364580 4.545194 4.830852 4.109234 14 H 3.364580 2.182769 2.764527 4.109234 4.830852 15 S 2.576336 2.576335 3.745066 4.601287 4.601287 16 O 3.827892 3.827892 5.049364 6.006180 6.006180 17 O 3.125316 3.125315 3.900325 4.505591 4.505592 18 H 2.175820 2.875690 4.234370 4.903290 4.534673 19 H 2.875690 2.175820 3.303131 4.534673 4.903290 6 7 8 9 10 6 C 0.000000 7 C 2.573748 0.000000 8 C 3.707329 2.523354 0.000000 9 H 3.909702 4.556393 2.854798 0.000000 10 H 3.415652 5.323811 4.698502 2.486619 0.000000 11 H 2.158398 4.698502 5.323812 4.312255 2.483620 12 H 1.088099 2.854798 4.556393 4.997653 4.312255 13 H 2.764527 1.096017 3.583469 5.471610 5.893365 14 H 4.545194 3.583469 1.096017 2.623892 4.824422 15 S 3.745066 1.867036 1.867036 4.273659 5.563540 16 O 5.049364 2.744663 2.744664 5.453874 6.966351 17 O 3.900326 2.802279 2.802278 4.405264 5.331482 18 H 3.303131 1.105045 2.738285 4.994027 5.985986 19 H 4.234370 2.738285 1.105045 3.536688 5.445529 11 12 13 14 15 11 H 0.000000 12 H 2.486619 0.000000 13 H 4.824422 2.623893 0.000000 14 H 5.893366 5.471611 4.612907 0.000000 15 S 5.563540 4.273659 2.549879 2.549879 0.000000 16 O 6.966351 5.453874 3.238034 3.238034 1.444580 17 O 5.331483 4.405266 3.167776 3.167775 1.448529 18 H 5.445529 3.536688 1.744879 3.810466 2.461609 19 H 5.985986 4.994026 3.810466 1.744879 2.461609 16 17 18 19 16 O 0.000000 17 O 2.450478 0.000000 18 H 2.892015 3.687997 0.000000 19 H 2.892015 3.687997 2.487595 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3063339 0.7373065 0.6783217 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5368332672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.723000364480E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.26D-03 Max=3.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.79D-04 Max=7.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.29D-05 Max=3.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.57D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.81D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.32D-07 Max=5.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=1.09D-07 Max=1.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.47D-08 Max=2.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.30D-09 Max=7.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003533980 0.000426535 0.008527974 2 6 -0.003533979 -0.000426557 0.008527975 3 6 -0.001063236 -0.000769935 -0.001656526 4 6 0.000498196 0.000411253 -0.003532010 5 6 0.000498188 -0.000411246 -0.003532004 6 6 -0.001063247 0.000769932 -0.001656518 7 6 -0.008351174 -0.002988033 0.015055293 8 6 -0.008351179 0.002988006 0.015055296 9 1 0.000050202 -0.000063920 -0.000284165 10 1 0.000053872 -0.000020159 -0.000378083 11 1 0.000053871 0.000020160 -0.000378082 12 1 0.000050200 0.000063920 -0.000284163 13 1 -0.000938406 -0.000535953 0.002396095 14 1 -0.000938407 0.000535948 0.002396095 15 16 0.015530012 0.000000022 -0.024779394 16 8 0.006060327 -0.000000002 -0.004754411 17 8 0.004928944 0.000000028 -0.012714082 18 1 0.000024898 0.001392594 0.000995357 19 1 0.000024897 -0.001392595 0.000995354 ------------------------------------------------------------------- Cartesian Forces: Max 0.024779394 RMS 0.005829146 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001356 at pt 33 Maximum DWI gradient std dev = 0.002350136 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24402 NET REACTION COORDINATE UP TO THIS POINT = 4.39633 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711179 0.711004 -0.586001 2 6 0 0.711179 -0.711003 -0.586003 3 6 0 1.821479 -1.411608 -0.115211 4 6 0 2.910072 -0.698914 0.407592 5 6 0 2.910073 0.698913 0.407593 6 6 0 1.821480 1.411608 -0.115210 7 6 0 -0.666440 1.260017 -0.765139 8 6 0 -0.666441 -1.260016 -0.765142 9 1 0 1.822337 -2.499594 -0.101355 10 1 0 3.752368 -1.241960 0.834800 11 1 0 3.752369 1.241958 0.834801 12 1 0 1.822338 2.499594 -0.101352 13 1 0 -0.778566 2.301437 -0.438789 14 1 0 -0.778566 -2.301436 -0.438794 15 16 0 -1.628042 0.000000 0.184491 16 8 0 -3.020950 0.000001 -0.197007 17 8 0 -1.370740 -0.000002 1.609298 18 1 0 -0.993088 1.261038 -1.821596 19 1 0 -0.993088 -1.261034 -1.821598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422008 0.000000 3 C 2.441289 1.394725 0.000000 4 C 2.794679 2.412988 1.402245 0.000000 5 C 2.412988 2.794679 2.431596 1.397827 0.000000 6 C 1.394725 2.441289 2.823216 2.431596 1.402245 7 C 1.493767 2.411399 3.708063 4.243130 3.805467 8 C 2.411399 1.493767 2.575875 3.805468 4.243130 9 H 3.431835 2.160697 1.088074 2.164403 3.416525 10 H 3.883501 3.398445 2.158619 1.089435 2.158461 11 H 3.398445 3.883501 3.416471 2.158461 1.089435 12 H 2.160697 3.431835 3.911226 3.416525 2.164403 13 H 2.184145 3.363898 4.544408 4.829547 4.109805 14 H 3.363898 2.184145 2.767081 4.109806 4.829547 15 S 2.563423 2.563423 3.739205 4.597035 4.597036 16 O 3.819114 3.819114 5.044646 6.002587 6.002587 17 O 3.107934 3.107934 3.893177 4.500881 4.500882 18 H 2.175720 2.884470 4.239879 4.903606 4.529893 19 H 2.884469 2.175720 3.294878 4.529893 4.903606 6 7 8 9 10 6 C 0.000000 7 C 2.575875 0.000000 8 C 3.708063 2.520033 0.000000 9 H 3.911226 4.557334 2.858528 0.000000 10 H 3.416471 5.324055 4.699576 2.486574 0.000000 11 H 2.158619 4.699576 5.324055 4.312844 2.483918 12 H 1.088074 2.858528 4.557335 4.999187 4.312844 13 H 2.767081 1.097102 3.578132 5.470691 5.891270 14 H 4.544408 3.578132 1.097102 2.630177 4.824303 15 S 3.739205 1.847733 1.847733 4.270221 5.560052 16 O 5.044646 2.730226 2.730226 5.451106 6.963113 17 O 3.893178 2.778783 2.778783 4.401140 5.328091 18 H 3.294878 1.105803 2.752909 5.002819 5.986718 19 H 4.239879 2.752909 1.105803 3.524186 5.438398 11 12 13 14 15 11 H 0.000000 12 H 2.486574 0.000000 13 H 4.824303 2.630177 0.000000 14 H 5.891270 5.470691 4.602874 0.000000 15 S 5.560052 4.270222 2.531146 2.531146 0.000000 16 O 6.963113 5.451106 3.222322 3.222322 1.444207 17 O 5.328092 4.401142 3.137189 3.137188 1.447853 18 H 5.438398 3.524186 1.743733 3.827452 2.453114 19 H 5.986718 5.002819 3.827452 1.743733 2.453114 16 17 18 19 16 O 0.000000 17 O 2.446616 0.000000 18 H 2.888205 3.674762 0.000000 19 H 2.888205 3.674761 2.522072 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3225203 0.7399892 0.6791913 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8887965772 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.chk" B after Tr= -0.000161 0.000000 0.000660 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748356185882E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.21D-03 Max=3.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=6.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.18D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.08D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.08D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.04D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.36D-08 Max=3.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.96D-09 Max=6.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003349051 0.000366575 0.007935567 2 6 -0.003349050 -0.000366595 0.007935566 3 6 -0.000940396 -0.000689089 -0.001178361 4 6 0.000494053 0.000265771 -0.003618933 5 6 0.000494047 -0.000265765 -0.003618928 6 6 -0.000940406 0.000689087 -0.001178354 7 6 -0.005701396 -0.000281115 0.012277866 8 6 -0.005701400 0.000281092 0.012277863 9 1 0.000047758 -0.000056444 -0.000274846 10 1 0.000097313 -0.000005633 -0.000441470 11 1 0.000097312 0.000005634 -0.000441469 12 1 0.000047756 0.000056444 -0.000274845 13 1 -0.000631173 -0.000341716 0.002134831 14 1 -0.000631174 0.000341711 0.002134831 15 16 0.010257942 0.000000019 -0.019358511 16 8 0.004599999 -0.000000001 -0.005572788 17 8 0.005037746 0.000000025 -0.010551234 18 1 0.000035060 0.001391578 0.000906609 19 1 0.000035059 -0.001391579 0.000906606 ------------------------------------------------------------------- Cartesian Forces: Max 0.019358511 RMS 0.004650530 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000902 at pt 33 Maximum DWI gradient std dev = 0.002842492 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24387 NET REACTION COORDINATE UP TO THIS POINT = 4.64020 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.707170 0.711404 -0.576484 2 6 0 0.707170 -0.711403 -0.576486 3 6 0 1.820391 -1.412412 -0.116399 4 6 0 2.910754 -0.698635 0.403022 5 6 0 2.910754 0.698634 0.403023 6 6 0 1.820392 1.412412 -0.116397 7 6 0 -0.672196 1.260942 -0.751206 8 6 0 -0.672196 -1.260941 -0.751208 9 1 0 1.823032 -2.500400 -0.105272 10 1 0 3.754173 -1.241959 0.827760 11 1 0 3.754173 1.241957 0.827761 12 1 0 1.823033 2.500399 -0.105269 13 1 0 -0.785877 2.298115 -0.408778 14 1 0 -0.785877 -2.298114 -0.408782 15 16 0 -1.624303 0.000000 0.176517 16 8 0 -3.017300 0.000001 -0.202581 17 8 0 -1.366065 -0.000002 1.600380 18 1 0 -0.992552 1.281622 -1.809848 19 1 0 -0.992552 -1.281618 -1.809851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422808 0.000000 3 C 2.441625 1.393683 0.000000 4 C 2.793462 2.411510 1.402914 0.000000 5 C 2.411510 2.793462 2.432120 1.397269 0.000000 6 C 1.393683 2.441625 2.824824 2.432120 1.402914 7 C 1.495048 2.413157 3.709824 4.243786 3.806044 8 C 2.413157 1.495048 2.576609 3.806044 4.243786 9 H 3.432619 2.160486 1.088048 2.165146 3.416916 10 H 3.882236 3.396707 2.158704 1.089476 2.158160 11 H 3.396707 3.882236 3.417108 2.158160 1.089476 12 H 2.160486 3.432619 3.912828 3.416916 2.165146 13 H 2.185169 3.363705 4.543800 4.827484 4.108825 14 H 3.363705 2.185169 2.768138 4.108825 4.827485 15 S 2.551249 2.551249 3.734518 4.594141 4.594142 16 O 3.810194 3.810194 5.040396 5.999723 5.999723 17 O 3.089198 3.089197 3.885323 4.495880 4.495880 18 H 2.176095 2.895235 4.247144 4.904489 4.524652 19 H 2.895235 2.176095 3.285960 4.524652 4.904489 6 7 8 9 10 6 C 0.000000 7 C 2.576609 0.000000 8 C 3.709824 2.521883 0.000000 9 H 3.912828 4.559724 2.860010 0.000000 10 H 3.417108 5.324508 4.699600 2.486670 0.000000 11 H 2.158704 4.699600 5.324508 4.313362 2.483916 12 H 1.088048 2.860010 4.559725 5.000799 4.313362 13 H 2.768138 1.098138 3.577297 5.470307 5.888395 14 H 4.543801 3.577298 1.098138 2.634283 4.822505 15 S 3.734518 1.832254 1.832254 4.267965 5.558289 16 O 5.040396 2.718543 2.718544 5.448880 6.961100 17 O 3.885324 2.757062 2.757062 4.396769 5.325057 18 H 3.285960 1.106245 2.772719 5.013659 5.988057 19 H 4.247144 2.772719 1.106245 3.509776 5.430466 11 12 13 14 15 11 H 0.000000 12 H 2.486670 0.000000 13 H 4.822505 2.634283 0.000000 14 H 5.888395 5.470307 4.596228 0.000000 15 S 5.558289 4.267965 2.515325 2.515325 0.000000 16 O 6.961100 5.448880 3.209844 3.209844 1.443661 17 O 5.325058 4.396771 3.107197 3.107197 1.447091 18 H 5.430466 3.509776 1.743264 3.849702 2.446899 19 H 5.988057 5.013659 3.849702 1.743264 2.446899 16 17 18 19 16 O 0.000000 17 O 2.444841 0.000000 18 H 2.885389 3.662203 0.000000 19 H 2.885389 3.662203 2.563241 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3368336 0.7425687 0.6797801 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1973665870 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.769273630478E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.18D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.77D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.10D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.75D-06 Max=9.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.01D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.28D-08 Max=2.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.67D-09 Max=6.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002998531 0.000300827 0.007184454 2 6 -0.002998530 -0.000300845 0.007184453 3 6 -0.000792542 -0.000572633 -0.000733344 4 6 0.000589250 0.000166427 -0.003630609 5 6 0.000589243 -0.000166421 -0.003630604 6 6 -0.000792551 0.000572630 -0.000733337 7 6 -0.003580537 0.001658371 0.009849274 8 6 -0.003580539 -0.001658390 0.009849268 9 1 0.000042508 -0.000045325 -0.000245613 10 1 0.000139730 0.000004864 -0.000493160 11 1 0.000139729 -0.000004863 -0.000493159 12 1 0.000042506 0.000045325 -0.000245612 13 1 -0.000363445 -0.000197385 0.001851245 14 1 -0.000363445 0.000197381 0.001851244 15 16 0.005786363 0.000000016 -0.014636805 16 8 0.003193742 0.000000000 -0.006158446 17 8 0.004802103 0.000000023 -0.008383072 18 1 0.000072473 0.001348355 0.000806914 19 1 0.000072473 -0.001348355 0.000806911 ------------------------------------------------------------------- Cartesian Forces: Max 0.014636805 RMS 0.003695975 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000441 at pt 33 Maximum DWI gradient std dev = 0.003449126 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 = 4.88397 # 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 0.702975 0.711781 -0.566281 2 6 0 0.702974 -0.711780 -0.566283 3 6 0 1.819334 -1.413189 -0.117200 4 6 0 2.911790 -0.698419 0.397574 5 6 0 2.911790 0.698418 0.397575 6 6 0 1.819335 1.413189 -0.117198 7 6 0 -0.676372 1.264266 -0.737780 8 6 0 -0.676372 -1.264265 -0.737783 9 1 0 1.823756 -2.501171 -0.109264 10 1 0 3.757082 -1.241825 0.818559 11 1 0 3.757083 1.241823 0.818560 12 1 0 1.823757 2.501171 -0.109260 13 1 0 -0.790496 2.296423 -0.377761 14 1 0 -0.790496 -2.296423 -0.377765 15 16 0 -1.622039 0.000000 0.169354 16 8 0 -3.014399 0.000001 -0.209763 17 8 0 -1.360942 -0.000002 1.592017 18 1 0 -0.991225 1.305059 -1.797623 19 1 0 -0.991225 -1.305055 -1.797625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423561 0.000000 3 C 2.442014 1.392806 0.000000 4 C 2.792230 2.409993 1.403334 0.000000 5 C 2.409993 2.792230 2.432557 1.396837 0.000000 6 C 1.392806 2.442014 2.826377 2.432557 1.403334 7 C 1.495743 2.415940 3.712470 4.244534 3.805801 8 C 2.415940 1.495743 2.576015 3.805801 4.244534 9 H 3.433377 2.160309 1.088020 2.165783 3.417319 10 H 3.880971 3.395041 2.158674 1.089512 2.157844 11 H 3.395041 3.880971 3.417543 2.157844 1.089512 12 H 2.160309 3.433377 3.914370 3.417319 2.165783 13 H 2.185654 3.363820 4.543163 4.824639 4.106299 14 H 3.363820 2.185654 2.767528 4.106299 4.824639 15 S 2.540370 2.540370 3.731255 4.592981 4.592981 16 O 3.801658 3.801658 5.036929 5.998030 5.998030 17 O 3.069957 3.069957 3.877200 4.491182 4.491182 18 H 2.176808 2.907602 4.255812 4.905746 4.518898 19 H 2.907602 2.176808 3.276395 4.518898 4.905745 6 7 8 9 10 6 C 0.000000 7 C 2.576015 0.000000 8 C 3.712470 2.528531 0.000000 9 H 3.914370 4.563352 2.859303 0.000000 10 H 3.417543 5.325241 4.698746 2.486876 0.000000 11 H 2.158674 4.698746 5.325242 4.313770 2.483649 12 H 1.088020 2.859303 4.563353 5.002341 4.313770 13 H 2.767528 1.099084 3.580662 5.470220 5.884798 14 H 4.543163 3.580662 1.099084 2.635968 4.819111 15 S 3.731256 1.820865 1.820865 4.266964 5.558645 16 O 5.036929 2.709897 2.709897 5.447357 6.960785 17 O 3.877200 2.737693 2.737693 4.392323 5.323019 18 H 3.276395 1.106374 2.797109 5.026138 5.989778 19 H 4.255812 2.797109 1.106374 3.493619 5.421700 11 12 13 14 15 11 H 0.000000 12 H 2.486876 0.000000 13 H 4.819111 2.635969 0.000000 14 H 5.884798 5.470221 4.592846 0.000000 15 S 5.558646 4.266965 2.502870 2.502870 0.000000 16 O 6.960785 5.447357 3.201176 3.201176 1.443051 17 O 5.323020 4.392324 3.078799 3.078798 1.446424 18 H 5.421700 3.493619 1.743302 3.876462 2.443379 19 H 5.989778 5.026137 3.876462 1.743302 2.443379 16 17 18 19 16 O 0.000000 17 O 2.445472 0.000000 18 H 2.884044 3.650963 0.000000 19 H 2.884044 3.650963 2.610114 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3489477 0.7448885 0.6800156 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4483699321 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.chk" B after Tr= 0.000015 0.000000 0.000655 Rot= 1.000000 0.000000 -0.000111 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786696270718E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.15D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.44D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.74D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.04D-05 Max=4.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.55D-06 Max=9.18D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.88D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.22D-08 Max=2.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.44D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002539836 0.000234911 0.006339100 2 6 -0.002539835 -0.000234928 0.006339098 3 6 -0.000613050 -0.000438826 -0.000353500 4 6 0.000773782 0.000103095 -0.003575019 5 6 0.000773776 -0.000103089 -0.003575014 6 6 -0.000613058 0.000438823 -0.000353493 7 6 -0.002097455 0.002682236 0.007928378 8 6 -0.002097457 -0.002682252 0.007928369 9 1 0.000035253 -0.000032915 -0.000197582 10 1 0.000176420 0.000010820 -0.000526631 11 1 0.000176419 -0.000010819 -0.000526630 12 1 0.000035252 0.000032915 -0.000197581 13 1 -0.000167006 -0.000111993 0.001570292 14 1 -0.000167006 0.000111989 0.001570292 15 16 0.002441716 0.000000013 -0.010897740 16 8 0.002008223 0.000000001 -0.006447347 17 8 0.004189954 0.000000020 -0.006449195 18 1 0.000111954 0.001250786 0.000712103 19 1 0.000111954 -0.001250787 0.000712100 ------------------------------------------------------------------- Cartesian Forces: Max 0.010897740 RMS 0.002990644 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 = 0.004196278 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24384 NET REACTION COORDINATE UP TO THIS POINT = 5.12781 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698872 0.712113 -0.555739 2 6 0 0.698871 -0.712112 -0.555740 3 6 0 1.818428 -1.413873 -0.117546 4 6 0 2.913401 -0.698251 0.391273 5 6 0 2.913401 0.698250 0.391274 6 6 0 1.818429 1.413872 -0.117544 7 6 0 -0.679187 1.269272 -0.724875 8 6 0 -0.679187 -1.269271 -0.724877 9 1 0 1.824453 -2.501838 -0.112823 10 1 0 3.761258 -1.241609 0.807207 11 1 0 3.761259 1.241607 0.807208 12 1 0 1.824454 2.501838 -0.112819 13 1 0 -0.792683 2.295883 -0.346692 14 1 0 -0.792684 -2.295882 -0.346697 15 16 0 -1.621216 0.000000 0.163053 16 8 0 -3.012346 0.000001 -0.218444 17 8 0 -1.355936 -0.000002 1.584474 18 1 0 -0.988994 1.330195 -1.785122 19 1 0 -0.988994 -1.330191 -1.785124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424225 0.000000 3 C 2.442383 1.392081 0.000000 4 C 2.791074 2.408561 1.403558 0.000000 5 C 2.408561 2.791075 2.432884 1.396500 0.000000 6 C 1.392081 2.442383 2.827745 2.432884 1.403558 7 C 1.496021 2.419408 3.715669 4.245423 3.805068 8 C 2.419408 1.496021 2.574460 3.805068 4.245424 9 H 3.434034 2.160146 1.087993 2.166298 3.417672 10 H 3.879802 3.393553 2.158571 1.089542 2.157525 11 H 3.393553 3.879802 3.417796 2.157525 1.089542 12 H 2.160146 3.434034 3.915718 3.417672 2.166298 13 H 2.185580 3.363996 4.542322 4.821253 4.102692 14 H 3.363996 2.185580 2.765566 4.102692 4.821254 15 S 2.531121 2.531121 3.729467 4.593733 4.593734 16 O 3.793944 3.793944 5.034442 5.997815 5.997815 17 O 3.051205 3.051204 3.869430 4.487595 4.487596 18 H 2.177681 2.920836 4.265247 4.907134 4.512731 19 H 2.920836 2.177681 3.266411 4.512731 4.907134 6 7 8 9 10 6 C 0.000000 7 C 2.574460 0.000000 8 C 3.715669 2.538543 0.000000 9 H 3.915718 4.567723 2.856930 0.000000 10 H 3.417796 5.326289 4.697404 2.487136 0.000000 11 H 2.158571 4.697404 5.326289 4.314054 2.483217 12 H 1.087993 2.856930 4.567723 5.003677 4.314054 13 H 2.765566 1.099924 3.586952 5.470121 5.880792 14 H 4.542323 3.586952 1.099924 2.635625 4.814703 15 S 3.729467 1.812977 1.812977 4.267076 5.561255 16 O 5.034442 2.703914 2.703915 5.446557 6.962418 17 O 3.869431 2.720686 2.720686 4.388037 5.322725 18 H 3.266410 1.106262 2.824415 5.039498 5.991597 19 H 4.265247 2.824415 1.106262 3.476325 5.412293 11 12 13 14 15 11 H 0.000000 12 H 2.487136 0.000000 13 H 4.814703 2.635625 0.000000 14 H 5.880792 5.470121 4.591764 0.000000 15 S 5.561255 4.267076 2.493468 2.493468 0.000000 16 O 6.962419 5.446557 3.196002 3.196002 1.442492 17 O 5.322726 4.388039 3.052497 3.052497 1.445964 18 H 5.412293 3.476324 1.743608 3.905897 2.442234 19 H 5.991597 5.039498 3.905897 1.743608 2.442234 16 17 18 19 16 O 0.000000 17 O 2.448307 0.000000 18 H 2.884068 3.641187 0.000000 19 H 2.884069 3.641187 2.660386 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3591385 0.7468158 0.6798695 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6398636973 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.801420504222E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.13D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.37D-04 Max=6.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.73D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.01D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.45D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.74D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.19D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.37D-09 Max=5.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002043237 0.000176401 0.005486191 2 6 -0.002043236 -0.000176416 0.005486188 3 6 -0.000409123 -0.000307527 -0.000058834 4 6 0.001011329 0.000064607 -0.003473155 5 6 0.001011324 -0.000064602 -0.003473151 6 6 -0.000409131 0.000307523 -0.000058827 7 6 -0.001181049 0.002928402 0.006500256 8 6 -0.001181049 -0.002928415 0.006500247 9 1 0.000027857 -0.000021698 -0.000138324 10 1 0.000203897 0.000012959 -0.000540080 11 1 0.000203896 -0.000012958 -0.000540079 12 1 0.000027856 0.000021698 -0.000138323 13 1 -0.000048876 -0.000075151 0.001312918 14 1 -0.000048877 0.000075148 0.001312917 15 16 0.000219462 0.000000011 -0.008118622 16 8 0.001133542 0.000000001 -0.006446370 17 8 0.003251724 0.000000017 -0.004870886 18 1 0.000136845 0.001106681 0.000628969 19 1 0.000136845 -0.001106682 0.000628966 ------------------------------------------------------------------- Cartesian Forces: Max 0.008118622 RMS 0.002479090 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 = 0.005017644 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24398 NET REACTION COORDINATE UP TO THIS POINT = 5.37178 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695087 0.712392 -0.545102 2 6 0 0.695087 -0.712391 -0.545104 3 6 0 1.817801 -1.414420 -0.117433 4 6 0 2.915803 -0.698115 0.384125 5 6 0 2.915804 0.698113 0.384126 6 6 0 1.817802 1.414420 -0.117431 7 6 0 -0.681012 1.275085 -0.712326 8 6 0 -0.681013 -1.275084 -0.712329 9 1 0 1.825104 -2.502364 -0.115489 10 1 0 3.766787 -1.241370 0.793818 11 1 0 3.766788 1.241368 0.793819 12 1 0 1.825106 2.502364 -0.115486 13 1 0 -0.793148 2.295852 -0.316195 14 1 0 -0.793149 -2.295852 -0.316199 15 16 0 -1.621630 0.000000 0.157536 16 8 0 -3.011068 0.000001 -0.228433 17 8 0 -1.351733 -0.000002 1.577833 18 1 0 -0.985990 1.355742 -1.772396 19 1 0 -0.985991 -1.355738 -1.772398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424782 0.000000 3 C 2.442686 1.391487 0.000000 4 C 2.790084 2.407333 1.403660 0.000000 5 C 2.407333 2.790084 2.433098 1.396228 0.000000 6 C 1.391487 2.442686 2.828840 2.433098 1.403660 7 C 1.496074 2.423154 3.719060 4.246505 3.804233 8 C 2.423154 1.496074 2.572428 3.804233 4.246505 9 H 3.434554 2.159980 1.087970 2.166692 3.417938 10 H 3.878819 3.392326 2.158442 1.089564 2.157225 11 H 3.392326 3.878819 3.417915 2.157225 1.089564 12 H 2.159980 3.434554 3.916792 3.417938 2.166692 13 H 2.185084 3.364041 4.541221 4.817739 4.098725 14 H 3.364041 2.185084 2.762877 4.098725 4.817739 15 S 2.523565 2.523565 3.729058 4.596412 4.596412 16 O 3.787264 3.787264 5.032980 5.999200 5.999200 17 O 3.033781 3.033781 3.862700 4.485997 4.485997 18 H 2.178571 2.934185 4.274804 4.908452 4.506335 19 H 2.934184 2.178571 3.256317 4.506335 4.908452 6 7 8 9 10 6 C 0.000000 7 C 2.572428 0.000000 8 C 3.719060 2.550169 0.000000 9 H 3.916792 4.572304 2.853604 0.000000 10 H 3.417915 5.327658 4.696013 2.487384 0.000000 11 H 2.158442 4.696013 5.327658 4.314222 2.482738 12 H 1.087970 2.853604 4.572304 5.004728 4.314222 13 H 2.762877 1.100663 3.594591 5.469773 5.876826 14 H 4.541221 3.594591 1.100663 2.634043 4.810103 15 S 3.729059 1.807557 1.807557 4.268061 5.566048 16 O 5.032980 2.699843 2.699843 5.446389 6.966012 17 O 3.862701 2.705650 2.705649 4.384228 5.324934 18 H 3.256317 1.106013 2.852718 5.052977 5.993275 19 H 4.274804 2.852718 1.106013 3.458664 5.402541 11 12 13 14 15 11 H 0.000000 12 H 2.487384 0.000000 13 H 4.810103 2.634043 0.000000 14 H 5.876827 5.469773 4.591704 0.000000 15 S 5.566048 4.268062 2.486310 2.486310 0.000000 16 O 6.966012 5.446389 3.193400 3.193400 1.442051 17 O 5.324935 4.384229 3.028251 3.028250 1.445713 18 H 5.402541 3.458663 1.743994 3.935966 2.442685 19 H 5.993275 5.052977 3.935966 1.743994 2.442685 16 17 18 19 16 O 0.000000 17 O 2.452751 0.000000 18 H 2.884925 3.632608 0.000000 19 H 2.884925 3.632607 2.711480 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3680596 0.7482668 0.6793455 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7790304989 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.813978114394E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-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 -0.001565019 0.000130382 0.004696932 2 6 -0.001565017 -0.000130394 0.004696931 3 6 -0.000196562 -0.000192742 0.000148039 4 6 0.001255338 0.000041593 -0.003347304 5 6 0.001255334 -0.000041588 -0.003347299 6 6 -0.000196569 0.000192739 0.000148045 7 6 -0.000656064 0.002692257 0.005437118 8 6 -0.000656066 -0.002692268 0.005437111 9 1 0.000022551 -0.000012928 -0.000078594 10 1 0.000221256 0.000012728 -0.000536878 11 1 0.000221256 -0.000012727 -0.000536877 12 1 0.000022550 0.000012927 -0.000078593 13 1 0.000008351 -0.000066992 0.001087396 14 1 0.000008351 0.000066990 0.001087396 15 16 -0.001122272 0.000000008 -0.006081732 16 8 0.000558311 0.000000001 -0.006220974 17 8 0.002094930 0.000000016 -0.003623207 18 1 0.000144670 0.000937625 0.000556248 19 1 0.000144670 -0.000937626 0.000556245 ------------------------------------------------------------------- Cartesian Forces: Max 0.006220974 RMS 0.002092397 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 = 0.005771517 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24405 NET REACTION COORDINATE UP TO THIS POINT = 5.61584 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691779 0.712620 -0.534495 2 6 0 0.691779 -0.712619 -0.534497 3 6 0 1.817576 -1.414814 -0.116900 4 6 0 2.919170 -0.697998 0.376104 5 6 0 2.919171 0.697996 0.376105 6 6 0 1.817576 1.414814 -0.116898 7 6 0 -0.682164 1.280989 -0.699978 8 6 0 -0.682164 -1.280988 -0.699980 9 1 0 1.825753 -2.502739 -0.116980 10 1 0 3.773706 -1.241155 0.778512 11 1 0 3.773706 1.241153 0.778513 12 1 0 1.825754 2.502739 -0.116976 13 1 0 -0.792622 2.295817 -0.286672 14 1 0 -0.792622 -2.295817 -0.286676 15 16 0 -1.623044 0.000000 0.152715 16 8 0 -3.010404 0.000001 -0.239534 17 8 0 -1.349061 -0.000002 1.572128 18 1 0 -0.982423 1.380589 -1.759471 19 1 0 -0.982423 -1.380586 -1.759474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425240 0.000000 3 C 2.442904 1.391001 0.000000 4 C 2.789320 2.406384 1.403706 0.000000 5 C 2.406384 2.789320 2.433215 1.395994 0.000000 6 C 1.391001 2.442904 2.829628 2.433215 1.403706 7 C 1.496043 2.426845 3.722369 4.247817 3.803610 8 C 2.426845 1.496043 2.570329 3.803610 4.247817 9 H 3.434931 2.159802 1.087956 2.166976 3.418099 10 H 3.878080 3.391403 2.158324 1.089579 2.156959 11 H 3.391403 3.878080 3.417949 2.156959 1.089579 12 H 2.159802 3.434931 3.917561 3.418099 2.166976 13 H 2.184348 3.363860 4.539905 4.814520 4.095083 14 H 3.363860 2.184348 2.760095 4.095083 4.814520 15 S 2.517636 2.517636 3.729914 4.600958 4.600959 16 O 3.781664 3.781664 5.032507 6.002171 6.002171 17 O 3.018397 3.018396 3.857732 4.487256 4.487257 18 H 2.179380 2.947039 4.283960 4.909545 4.499894 19 H 2.947038 2.179380 3.246415 4.499894 4.909545 6 7 8 9 10 6 C 0.000000 7 C 2.570329 0.000000 8 C 3.722369 2.561977 0.000000 9 H 3.917561 4.576694 2.849950 0.000000 10 H 3.417949 5.329345 4.694923 2.487573 0.000000 11 H 2.158324 4.694923 5.329345 4.314297 2.482308 12 H 1.087956 2.849950 4.576695 5.005478 4.314297 13 H 2.760095 1.101317 3.602299 5.469079 5.873341 14 H 4.539905 3.602299 1.101317 2.632015 4.806068 15 S 3.729914 1.803684 1.803684 4.269736 5.572881 16 O 5.032507 2.696969 2.696969 5.446755 6.971444 17 O 3.857733 2.692240 2.692240 4.381349 5.330387 18 H 3.246415 1.105713 2.880394 5.065952 5.994636 19 H 4.283960 2.880394 1.105713 3.441347 5.392733 11 12 13 14 15 11 H 0.000000 12 H 2.487573 0.000000 13 H 4.806068 2.632015 0.000000 14 H 5.873342 5.469079 4.591634 0.000000 15 S 5.572881 4.269736 2.480613 2.480613 0.000000 16 O 6.971444 5.446755 3.192421 3.192422 1.441744 17 O 5.330388 4.381351 3.005919 3.005918 1.445614 18 H 5.392733 3.441346 1.744364 3.964986 2.443948 19 H 5.994636 5.065952 3.964986 1.744364 2.443948 16 17 18 19 16 O 0.000000 17 O 2.458085 0.000000 18 H 2.885991 3.624915 0.000000 19 H 2.885991 3.624915 2.761175 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3763150 0.7491872 0.6784552 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8738428263 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.chk" B after Tr= 0.000256 0.000000 0.000566 Rot= 1.000000 0.000000 -0.000133 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.824739864526E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=3.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.26D-04 Max=6.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.98D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.43D-06 Max=8.78D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.49D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.13D-08 Max=2.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.28D-09 Max=5.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001138778 0.000096911 0.004012102 2 6 -0.001138777 -0.000096922 0.004012101 3 6 0.000008234 -0.000101398 0.000275309 4 6 0.001466333 0.000027473 -0.003212634 5 6 0.001466329 -0.000027469 -0.003212631 6 6 0.000008228 0.000101395 0.000275315 7 6 -0.000354475 0.002246983 0.004610398 8 6 -0.000354476 -0.002246993 0.004610392 9 1 0.000020889 -0.000006594 -0.000027849 10 1 0.000229427 0.000011556 -0.000522742 11 1 0.000229426 -0.000011555 -0.000522742 12 1 0.000020888 0.000006594 -0.000027848 13 1 0.000029494 -0.000069496 0.000893680 14 1 0.000029493 0.000069494 0.000893680 15 16 -0.001865794 0.000000007 -0.004557034 16 8 0.000217420 0.000000001 -0.005856522 17 8 0.000844121 0.000000014 -0.002622693 18 1 0.000141009 0.000766346 0.000489859 19 1 0.000141008 -0.000766346 0.000489858 ------------------------------------------------------------------- Cartesian Forces: Max 0.005856522 RMS 0.001791430 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 = 0.006347276 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 = 5.85987 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689056 0.712806 -0.523986 2 6 0 0.689056 -0.712805 -0.523987 3 6 0 1.817858 -1.415057 -0.116029 4 6 0 2.923590 -0.697892 0.367205 5 6 0 2.923590 0.697891 0.367206 6 6 0 1.817858 1.415056 -0.116027 7 6 0 -0.682826 1.286501 -0.687798 8 6 0 -0.682827 -1.286500 -0.687801 9 1 0 1.826502 -2.502972 -0.117239 10 1 0 3.781976 -1.240992 0.761436 11 1 0 3.781977 1.240990 0.761438 12 1 0 1.826503 2.502972 -0.117236 13 1 0 -0.791617 2.295496 -0.258541 14 1 0 -0.791618 -2.295495 -0.258545 15 16 0 -1.625250 0.000000 0.148555 16 8 0 -3.010176 0.000001 -0.251534 17 8 0 -1.348617 -0.000002 1.567446 18 1 0 -0.978457 1.403834 -1.746472 19 1 0 -0.978457 -1.403830 -1.746475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425610 0.000000 3 C 2.443035 1.390604 0.000000 4 C 2.788804 2.405740 1.403739 0.000000 5 C 2.405740 2.788804 2.433250 1.395783 0.000000 6 C 1.390604 2.443035 2.830113 2.433250 1.403739 7 C 1.496002 2.430251 3.725420 4.249363 3.803385 8 C 2.430251 1.496002 2.568438 3.803385 4.249363 9 H 3.435179 2.159612 1.087951 2.167165 3.418159 10 H 3.877601 3.390789 2.158241 1.089589 2.156736 11 H 3.390789 3.877601 3.417937 2.156736 1.089589 12 H 2.159612 3.435179 3.918038 3.418159 2.167165 13 H 2.183521 3.363440 4.538488 4.811932 4.092269 14 H 3.363440 2.183521 2.757688 4.092269 4.811932 15 S 2.513248 2.513248 3.731941 4.607256 4.607256 16 O 3.777120 3.777120 5.032957 6.006618 6.006618 17 O 3.005710 3.005709 3.855260 4.492146 4.492146 18 H 2.180045 2.958924 4.292303 4.910281 4.493547 19 H 2.958924 2.180045 3.236952 4.493547 4.910281 6 7 8 9 10 6 C 0.000000 7 C 2.568438 0.000000 8 C 3.725420 2.573001 0.000000 9 H 3.918038 4.580652 2.846414 0.000000 10 H 3.417937 5.331319 4.694340 2.487679 0.000000 11 H 2.158241 4.694340 5.331320 4.314303 2.481983 12 H 1.087951 2.846414 4.580652 5.005944 4.314303 13 H 2.757689 1.101893 3.609265 5.468072 5.870678 14 H 4.538488 3.609265 1.101893 2.630126 4.803135 15 S 3.731941 1.800760 1.800760 4.272015 5.581557 16 O 5.032957 2.694804 2.694804 5.447601 6.978503 17 O 3.855261 2.680391 2.680390 4.380000 5.339728 18 H 3.236952 1.105421 2.906214 5.077926 5.995535 19 H 4.292303 2.906214 1.105421 3.424955 5.383109 11 12 13 14 15 11 H 0.000000 12 H 2.487679 0.000000 13 H 4.803135 2.630127 0.000000 14 H 5.870678 5.468072 4.590991 0.000000 15 S 5.581558 4.272015 2.475878 2.475878 0.000000 16 O 6.978503 5.447601 3.192389 3.192390 1.441558 17 O 5.339729 4.380002 2.985596 2.985596 1.445606 18 H 5.383109 3.424955 1.744681 3.991726 2.445449 19 H 5.995535 5.077926 3.991726 1.744681 2.445449 16 17 18 19 16 O 0.000000 17 O 2.463628 0.000000 18 H 2.886775 3.617987 0.000000 19 H 2.886775 3.617986 2.807665 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3842378 0.7495389 0.6772133 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9290275761 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.834033455180E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.97D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.32D-08 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.10D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.26D-09 Max=5.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000779991 0.000072886 0.003446356 2 6 -0.000779990 -0.000072895 0.003446355 3 6 0.000192653 -0.000035144 0.000335398 4 6 0.001620407 0.000017994 -0.003076892 5 6 0.001620403 -0.000017991 -0.003076888 6 6 0.000192649 0.000035141 0.000335404 7 6 -0.000165010 0.001768895 0.003942496 8 6 -0.000165012 -0.001768903 0.003942491 9 1 0.000023130 -0.000002149 0.000008490 10 1 0.000230075 0.000010395 -0.000502843 11 1 0.000230074 -0.000010395 -0.000502843 12 1 0.000023129 0.000002148 0.000008491 13 1 0.000033874 -0.000071385 0.000730415 14 1 0.000033873 0.000071383 0.000730415 15 16 -0.002233429 0.000000005 -0.003384217 16 8 0.000040451 0.000000001 -0.005432699 17 8 -0.000381512 0.000000012 -0.001804385 18 1 0.000132112 0.000609574 0.000427229 19 1 0.000132113 -0.000609575 0.000427228 ------------------------------------------------------------------- Cartesian Forces: Max 0.005432699 RMS 0.001561956 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 = 0.006618578 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24398 NET REACTION COORDINATE UP TO THIS POINT = 6.10386 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.686987 0.712952 -0.513644 2 6 0 0.686987 -0.712951 -0.513645 3 6 0 1.818716 -1.415168 -0.114939 4 6 0 2.929021 -0.697794 0.357503 5 6 0 2.929021 0.697793 0.357504 6 6 0 1.818716 1.415168 -0.114937 7 6 0 -0.683077 1.291343 -0.675883 8 6 0 -0.683077 -1.291341 -0.675886 9 1 0 1.827484 -2.503087 -0.116450 10 1 0 3.791440 -1.240889 0.742854 11 1 0 3.791441 1.240886 0.742856 12 1 0 1.827485 2.503086 -0.116446 13 1 0 -0.790419 2.294816 -0.232280 14 1 0 -0.790420 -2.294815 -0.232285 15 16 0 -1.628054 0.000000 0.145069 16 8 0 -3.010212 0.000001 -0.264178 17 8 0 -1.350937 -0.000002 1.563901 18 1 0 -0.974208 1.424782 -1.733635 19 1 0 -0.974208 -1.424778 -1.733638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425902 0.000000 3 C 2.443086 1.390283 0.000000 4 C 2.788516 2.405379 1.403782 0.000000 5 C 2.405379 2.788516 2.433225 1.395588 0.000000 6 C 1.390283 2.443086 2.830336 2.433225 1.403782 7 C 1.495972 2.433226 3.728113 4.251094 3.803609 8 C 2.433226 1.495972 2.566897 3.803609 4.251094 9 H 3.435317 2.159418 1.087955 2.167278 3.418135 10 H 3.877359 3.390449 2.158199 1.089593 2.156559 11 H 3.390449 3.877359 3.417906 2.156559 1.089593 12 H 2.159418 3.435317 3.918265 3.418135 2.167278 13 H 2.182702 3.362820 4.537107 4.810176 4.090546 14 H 3.362820 2.182702 2.755928 4.090546 4.810177 15 S 2.510302 2.510302 3.735040 4.615081 4.615081 16 O 3.773567 3.773567 5.034234 6.012312 6.012312 17 O 2.996269 2.996269 3.855892 4.501150 4.501150 18 H 2.180515 2.969485 4.299525 4.910538 4.487379 19 H 2.969485 2.180515 3.228111 4.487379 4.910538 6 7 8 9 10 6 C 0.000000 7 C 2.566897 0.000000 8 C 3.728113 2.582684 0.000000 9 H 3.918265 4.584057 2.843275 0.000000 10 H 3.417906 5.333508 4.694323 2.487704 0.000000 11 H 2.158199 4.694323 5.333509 4.314263 2.481775 12 H 1.087955 2.843275 4.584057 5.006173 4.314263 13 H 2.755928 1.102390 3.615084 5.466873 5.869031 14 H 4.537107 3.615084 1.102390 2.628729 4.801573 15 S 3.735040 1.798474 1.798474 4.274877 5.591785 16 O 5.034234 2.693069 2.693069 5.448906 6.986873 17 O 3.855892 2.670251 2.670251 4.380796 5.353313 18 H 3.228111 1.105171 2.929320 5.088508 5.995848 19 H 4.299524 2.929320 1.105171 3.409916 5.373847 11 12 13 14 15 11 H 0.000000 12 H 2.487704 0.000000 13 H 4.801573 2.628729 0.000000 14 H 5.869032 5.466874 4.589631 0.000000 15 S 5.591786 4.274878 2.471883 2.471883 0.000000 16 O 6.986873 5.448906 3.192910 3.192910 1.441473 17 O 5.353314 4.380797 2.967598 2.967597 1.445641 18 H 5.373847 3.409916 1.744937 4.015374 2.446844 19 H 5.995848 5.088508 4.015374 1.744937 2.446844 16 17 18 19 16 O 0.000000 17 O 2.468819 0.000000 18 H 2.886973 3.611880 0.000000 19 H 2.886974 3.611880 2.849559 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3918929 0.7493133 0.6756500 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9470570847 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.842185017725E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.20D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.12D-08 Max=1.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.08D-08 Max=2.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.23D-09 Max=5.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000492209 0.000054964 0.002996218 2 6 -0.000492209 -0.000054972 0.002996217 3 6 0.000348624 0.000008136 0.000342749 4 6 0.001710874 0.000010855 -0.002943584 5 6 0.001710872 -0.000010852 -0.002943581 6 6 0.000348619 -0.000008139 0.000342755 7 6 -0.000031524 0.001344895 0.003401554 8 6 -0.000031523 -0.001344901 0.003401552 9 1 0.000028314 0.000000919 0.000029617 10 1 0.000225166 0.000009586 -0.000480535 11 1 0.000225166 -0.000009585 -0.000480535 12 1 0.000028313 -0.000000919 0.000029618 13 1 0.000032377 -0.000068466 0.000597205 14 1 0.000032377 0.000068465 0.000597205 15 16 -0.002376420 0.000000005 -0.002471165 16 8 -0.000028967 0.000000000 -0.005012847 17 8 -0.001481590 0.000000011 -0.001140067 18 1 0.000121870 0.000476849 0.000368813 19 1 0.000121869 -0.000476849 0.000368812 ------------------------------------------------------------------- Cartesian Forces: Max 0.005012847 RMS 0.001397330 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 = 0.006471581 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 = 6.34780 # 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 0.713061 -0.503559 2 6 0 0.685582 -0.713060 -0.503560 3 6 0 1.820160 -1.415180 -0.113777 4 6 0 2.935290 -0.697705 0.347176 5 6 0 2.935291 0.697704 0.347177 6 6 0 1.820161 1.415180 -0.113775 7 6 0 -0.682949 1.295397 -0.664372 8 6 0 -0.682950 -1.295395 -0.664374 9 1 0 1.828816 -2.503111 -0.114962 10 1 0 3.801801 -1.240837 0.723184 11 1 0 3.801802 1.240835 0.723185 12 1 0 1.828817 2.503111 -0.114958 13 1 0 -0.789154 2.293835 -0.208268 14 1 0 -0.789155 -2.293835 -0.208273 15 16 0 -1.631266 0.000000 0.142268 16 8 0 -3.010352 0.000001 -0.277184 17 8 0 -1.356225 -0.000002 1.561553 18 1 0 -0.969768 1.443031 -1.721219 19 1 0 -0.969768 -1.443027 -1.721222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426120 0.000000 3 C 2.443073 1.390026 0.000000 4 C 2.788404 2.405239 1.403838 0.000000 5 C 2.405239 2.788404 2.433162 1.395410 0.000000 6 C 1.390026 2.443073 2.830361 2.433162 1.403838 7 C 1.495946 2.435700 3.730408 4.252922 3.804225 8 C 2.435700 1.495946 2.565749 3.804225 4.252922 9 H 3.435368 2.159231 1.087966 2.167336 3.418051 10 H 3.877297 3.390320 2.158193 1.089594 2.156424 11 H 3.390320 3.877297 3.417868 2.156424 1.089594 12 H 2.159231 3.435368 3.918301 3.418051 2.167336 13 H 2.181947 3.362062 4.535885 4.809295 4.089944 14 H 3.362062 2.181947 2.754903 4.089944 4.809296 15 S 2.508652 2.508652 3.739069 4.624091 4.624091 16 O 3.770893 3.770893 5.036198 6.018911 6.018911 17 O 2.990338 2.990338 3.859907 4.514267 4.514267 18 H 2.180765 2.978524 4.305455 4.910244 4.481435 19 H 2.978524 2.180765 3.219993 4.481435 4.910243 6 7 8 9 10 6 C 0.000000 7 C 2.565749 0.000000 8 C 3.730408 2.590792 0.000000 9 H 3.918301 4.586881 2.840669 0.000000 10 H 3.417868 5.335801 4.694814 2.487668 0.000000 11 H 2.158193 4.694814 5.335802 4.314196 2.481672 12 H 1.087966 2.840669 4.586882 5.006222 4.314196 13 H 2.754903 1.102810 3.619653 5.465636 5.868422 14 H 4.535885 3.619653 1.102810 2.627980 4.801384 15 S 3.739069 1.796670 1.796670 4.278306 5.603156 16 O 5.036198 2.691611 2.691611 5.450637 6.996131 17 O 3.859908 2.661972 2.661972 4.384147 5.371012 18 H 3.219993 1.104983 2.949265 5.097468 5.995509 19 H 4.305455 2.949265 1.104983 3.396458 5.365060 11 12 13 14 15 11 H 0.000000 12 H 2.487668 0.000000 13 H 4.801384 2.627980 0.000000 14 H 5.868423 5.465636 4.587670 0.000000 15 S 5.603156 4.278306 2.468544 2.468544 0.000000 16 O 6.996131 5.450637 3.193767 3.193767 1.441464 17 O 5.371012 4.384148 2.952207 2.952206 1.445689 18 H 5.365060 3.396458 1.745139 4.035566 2.447959 19 H 5.995508 5.097467 4.035566 1.745139 2.447959 16 17 18 19 16 O 0.000000 17 O 2.473276 0.000000 18 H 2.886444 3.606700 0.000000 19 H 2.886444 3.606700 2.886059 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3991940 0.7485500 0.6738212 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9309197556 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.849503077887E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.47D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.90D-08 Max=1.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.05D-08 Max=1.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.21D-09 Max=4.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000271419 0.000040975 0.002646761 2 6 -0.000271418 -0.000040982 0.002646759 3 6 0.000472308 0.000033182 0.000313312 4 6 0.001744875 0.000005183 -0.002814851 5 6 0.001744872 -0.000005180 -0.002814848 6 6 0.000472305 -0.000033184 0.000313317 7 6 0.000068045 0.001004815 0.002975840 8 6 0.000068045 -0.001004821 0.002975839 9 1 0.000034855 0.000002910 0.000038194 10 1 0.000216798 0.000009053 -0.000457564 11 1 0.000216797 -0.000009052 -0.000457563 12 1 0.000034855 -0.000002910 0.000038195 13 1 0.000029792 -0.000061579 0.000493147 14 1 0.000029792 0.000061578 0.000493147 15 16 -0.002392940 0.000000004 -0.001765341 16 8 -0.000032040 0.000000000 -0.004638431 17 8 -0.002389555 0.000000009 -0.000620367 18 1 0.000112016 0.000371541 0.000317227 19 1 0.000112016 -0.000371541 0.000317227 ------------------------------------------------------------------- Cartesian Forces: Max 0.004638431 RMS 0.001287264 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 = 0.005933944 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 = 6.59177 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684790 0.713134 -0.493808 2 6 0 0.684790 -0.713134 -0.493809 3 6 0 1.822137 -1.415128 -0.112679 4 6 0 2.942143 -0.697627 0.336457 5 6 0 2.942143 0.697626 0.336457 6 6 0 1.822138 1.415127 -0.112677 7 6 0 -0.682484 1.298680 -0.653352 8 6 0 -0.682485 -1.298678 -0.653355 9 1 0 1.830554 -2.503075 -0.113169 10 1 0 3.812691 -1.240823 0.702914 11 1 0 3.812692 1.240821 0.702915 12 1 0 1.830554 2.503075 -0.113165 13 1 0 -0.787863 2.292656 -0.186595 14 1 0 -0.787863 -2.292656 -0.186599 15 16 0 -1.634718 0.000000 0.140124 16 8 0 -3.010466 0.000001 -0.290305 17 8 0 -1.364296 -0.000002 1.560338 18 1 0 -0.965233 1.458566 -1.709389 19 1 0 -0.965233 -1.458562 -1.709392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426268 0.000000 3 C 2.443014 1.389825 0.000000 4 C 2.788410 2.405249 1.403903 0.000000 5 C 2.405249 2.788410 2.433077 1.395253 0.000000 6 C 1.389825 2.443014 2.830255 2.433077 1.403903 7 C 1.495914 2.437681 3.732319 4.254749 3.805117 8 C 2.437681 1.495914 2.564960 3.805117 4.254749 9 H 3.435355 2.159063 1.087980 2.167357 3.417935 10 H 3.877352 3.390335 2.158212 1.089590 2.156323 11 H 3.390335 3.877352 3.417831 2.156323 1.089590 12 H 2.159063 3.435355 3.918211 3.417935 2.167357 13 H 2.181278 3.361229 4.534889 4.809191 4.090312 14 H 3.361229 2.181279 2.754564 4.090312 4.809191 15 S 2.508097 2.508096 3.743840 4.633884 4.633885 16 O 3.768938 3.768938 5.038670 6.026033 6.026033 17 O 2.987780 2.987780 3.867159 4.531002 4.531002 18 H 2.180798 2.986049 4.310108 4.909403 4.475724 19 H 2.986049 2.180798 3.212602 4.475724 4.909403 6 7 8 9 10 6 C 0.000000 7 C 2.564960 0.000000 8 C 3.732319 2.597358 0.000000 9 H 3.918211 4.589172 2.838615 0.000000 10 H 3.417831 5.338084 4.695681 2.487597 0.000000 11 H 2.158212 4.695681 5.338084 4.314119 2.481645 12 H 1.087980 2.838615 4.589172 5.006150 4.314119 13 H 2.754564 1.103158 3.623072 5.464479 5.868714 14 H 4.534890 3.623072 1.103158 2.627884 4.802363 15 S 3.743841 1.795250 1.795250 4.282248 5.615215 16 O 5.038670 2.690328 2.690329 5.452727 7.005826 17 O 3.867160 2.655534 2.655534 4.390109 5.392217 18 H 3.212602 1.104864 2.966066 5.104796 5.994537 19 H 4.310108 2.966066 1.104864 3.384577 5.356789 11 12 13 14 15 11 H 0.000000 12 H 2.487597 0.000000 13 H 4.802363 2.627884 0.000000 14 H 5.868714 5.464479 4.585312 0.000000 15 S 5.615215 4.282248 2.465802 2.465802 0.000000 16 O 7.005826 5.452727 3.194838 3.194838 1.441510 17 O 5.392218 4.390110 2.939443 2.939443 1.445730 18 H 5.356789 3.384577 1.745299 4.052408 2.448739 19 H 5.994536 5.104795 4.052408 1.745299 2.448739 16 17 18 19 16 O 0.000000 17 O 2.476844 0.000000 18 H 2.885167 3.602469 0.000000 19 H 2.885167 3.602469 2.917128 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4060373 0.7473367 0.6718009 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8856237645 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.856243478214E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.67D-08 Max=1.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.02D-08 Max=1.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.19D-09 Max=4.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000108634 0.000029927 0.002377841 2 6 -0.000108633 -0.000029933 0.002377840 3 6 0.000563805 0.000045793 0.000262645 4 6 0.001736514 0.000000912 -0.002692503 5 6 0.001736512 -0.000000909 -0.002692500 6 6 0.000563802 -0.000045795 0.000262651 7 6 0.000141629 0.000748982 0.002653340 8 6 0.000141629 -0.000748987 0.002653340 9 1 0.000041275 0.000004033 0.000038324 10 1 0.000206785 0.000008594 -0.000434887 11 1 0.000206784 -0.000008593 -0.000434887 12 1 0.000041275 -0.000004033 0.000038325 13 1 0.000027780 -0.000053537 0.000415289 14 1 0.000027780 0.000053536 0.000415289 15 16 -0.002344105 0.000000003 -0.001228586 16 8 0.000002216 0.000000000 -0.004327337 17 8 -0.003082744 0.000000008 -0.000234350 18 1 0.000103165 0.000292370 0.000275083 19 1 0.000103165 -0.000292370 0.000275083 ------------------------------------------------------------------- Cartesian Forces: Max 0.004327337 RMS 0.001216398 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000033 at pt 35 Maximum DWI gradient std dev = 0.005223937 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24405 NET REACTION COORDINATE UP TO THIS POINT = 6.83582 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684514 0.713177 -0.484429 2 6 0 0.684514 -0.713176 -0.484430 3 6 0 1.824551 -1.415037 -0.111743 4 6 0 2.949328 -0.697560 0.325558 5 6 0 2.949328 0.697559 0.325559 6 6 0 1.824551 1.415037 -0.111741 7 6 0 -0.681738 1.301297 -0.642817 8 6 0 -0.681739 -1.301295 -0.642820 9 1 0 1.832686 -2.503002 -0.111389 10 1 0 3.823777 -1.240835 0.682469 11 1 0 3.823778 1.240833 0.682470 12 1 0 1.832686 2.503002 -0.111386 13 1 0 -0.786546 2.291363 -0.167029 14 1 0 -0.786547 -2.291363 -0.167034 15 16 0 -1.638278 0.000000 0.138560 16 8 0 -3.010458 0.000001 -0.303384 17 8 0 -1.374697 -0.000002 1.560083 18 1 0 -0.960691 1.471706 -1.698160 19 1 0 -0.960691 -1.471702 -1.698163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426354 0.000000 3 C 2.442923 1.389672 0.000000 4 C 2.788483 2.405350 1.403969 0.000000 5 C 2.405350 2.788483 2.432985 1.395118 0.000000 6 C 1.389672 2.442923 2.830074 2.432985 1.403969 7 C 1.495867 2.439228 3.733898 4.256503 3.806166 8 C 2.439228 1.495867 2.564463 3.806166 4.256503 9 H 3.435297 2.158919 1.087995 2.167356 3.417806 10 H 3.877472 3.390435 2.158246 1.089585 2.156250 11 H 3.390435 3.877472 3.417796 2.156250 1.089585 12 H 2.158919 3.435297 3.918047 3.417806 2.167356 13 H 2.180695 3.360360 4.534125 4.809683 4.091407 14 H 3.360360 2.180695 2.754784 4.091407 4.809684 15 S 2.508406 2.508406 3.749156 4.644102 4.644102 16 O 3.767522 3.767522 5.041465 6.033341 6.033341 17 O 2.988144 2.988144 3.877179 4.550586 4.550586 18 H 2.180644 2.992248 4.313650 4.908095 4.470234 19 H 2.992248 2.180644 3.205856 4.470234 4.908094 6 7 8 9 10 6 C 0.000000 7 C 2.564462 0.000000 8 C 3.733898 2.602592 0.000000 9 H 3.918047 4.591016 2.837049 0.000000 10 H 3.417796 5.340270 4.696778 2.487513 0.000000 11 H 2.158246 4.696778 5.340271 4.314042 2.481668 12 H 1.087995 2.837049 4.591016 5.006003 4.314042 13 H 2.754784 1.103445 3.625543 5.463461 5.869681 14 H 4.534125 3.625543 1.103445 2.628358 4.804201 15 S 3.749156 1.794127 1.794127 4.286617 5.627571 16 O 5.041465 2.689149 2.689149 5.455083 7.015579 17 O 3.877180 2.650724 2.650724 4.398424 5.416088 18 H 3.205856 1.104808 2.980116 5.110684 5.993030 19 H 4.313649 2.980116 1.104808 3.374075 5.349004 11 12 13 14 15 11 H 0.000000 12 H 2.487513 0.000000 13 H 4.804201 2.628358 0.000000 14 H 5.869681 5.463461 4.582726 0.000000 15 S 5.627571 4.286617 2.463570 2.463570 0.000000 16 O 7.015579 5.455083 3.196048 3.196048 1.441594 17 O 5.416089 4.398425 2.929026 2.929025 1.445753 18 H 5.349004 3.374075 1.745431 4.066369 2.449201 19 H 5.993029 5.110684 4.066369 1.745431 2.449201 16 17 18 19 16 O 0.000000 17 O 2.479561 0.000000 18 H 2.883203 3.599093 0.000000 19 H 2.883204 3.599093 2.943408 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4123769 0.7457837 0.6696618 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8175554290 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.862588406936E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.53D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.43D-08 Max=1.49D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.99D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.17D-09 Max=4.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007488 0.000021228 0.002169238 2 6 0.000007488 -0.000021233 0.002169237 3 6 0.000626640 0.000051131 0.000203614 4 6 0.001700030 -0.000002220 -0.002578001 5 6 0.001700028 0.000002222 -0.002577998 6 6 0.000626637 -0.000051133 0.000203618 7 6 0.000193941 0.000564886 0.002416419 8 6 0.000193941 -0.000564890 0.002416419 9 1 0.000046663 0.000004540 0.000033798 10 1 0.000196292 0.000008093 -0.000413169 11 1 0.000196292 -0.000008092 -0.000413169 12 1 0.000046663 -0.000004540 0.000033799 13 1 0.000026675 -0.000046551 0.000358938 14 1 0.000026675 0.000046550 0.000358938 15 16 -0.002265561 0.000000002 -0.000827777 16 8 0.000055270 0.000000000 -0.004078446 17 8 -0.003576035 0.000000007 0.000038242 18 1 0.000095436 0.000235233 0.000243151 19 1 0.000095436 -0.000235234 0.000243150 ------------------------------------------------------------------- Cartesian Forces: Max 0.004078446 RMS 0.001169268 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 35 Maximum DWI gradient std dev = 0.004583257 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 = 7.07996 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684643 0.713194 -0.475415 2 6 0 0.684643 -0.713193 -0.475416 3 6 0 1.827298 -1.414926 -0.111020 4 6 0 2.956649 -0.697503 0.314627 5 6 0 2.956650 0.697502 0.314628 6 6 0 1.827298 1.414926 -0.111018 7 6 0 -0.680774 1.303391 -0.632684 8 6 0 -0.680774 -1.303389 -0.632687 9 1 0 1.835160 -2.502907 -0.109821 10 1 0 3.834821 -1.240861 0.662129 11 1 0 3.834821 1.240859 0.662131 12 1 0 1.835160 2.502907 -0.109817 13 1 0 -0.785190 2.290008 -0.149149 14 1 0 -0.785190 -2.290007 -0.149154 15 16 0 -1.641863 0.000000 0.137475 16 8 0 -3.010272 0.000001 -0.316357 17 8 0 -1.386906 -0.000002 1.560572 18 1 0 -0.956207 1.482943 -1.687433 19 1 0 -0.956208 -1.482939 -1.687436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426387 0.000000 3 C 2.442813 1.389559 0.000000 4 C 2.788592 2.405499 1.404032 0.000000 5 C 2.405499 2.788592 2.432893 1.395006 0.000000 6 C 1.389559 2.442813 2.829852 2.432893 1.404032 7 C 1.495804 2.440432 3.735211 4.258148 3.807276 8 C 2.440432 1.495804 2.564176 3.807276 4.258148 9 H 3.435207 2.158802 1.088010 2.167343 3.417677 10 H 3.877622 3.390584 2.158288 1.089578 2.156199 11 H 3.390584 3.877622 3.417764 2.156199 1.089578 12 H 2.158802 3.435207 3.917841 3.417677 2.167343 13 H 2.180184 3.359475 4.533550 4.810579 4.092985 14 H 3.359475 2.180184 2.755415 4.092985 4.810579 15 S 2.509365 2.509364 3.754842 4.654483 4.654483 16 O 3.766476 3.766476 5.044429 6.040596 6.040596 17 O 2.990854 2.990853 3.889388 4.572238 4.572238 18 H 2.180342 2.997397 4.316320 4.906428 4.464932 19 H 2.997397 2.180342 3.199627 4.464932 4.906428 6 7 8 9 10 6 C 0.000000 7 C 2.564176 0.000000 8 C 3.735211 2.606780 0.000000 9 H 3.917841 4.592517 2.835869 0.000000 10 H 3.417764 5.342317 4.697984 2.487430 0.000000 11 H 2.158288 4.697984 5.342317 4.313971 2.481721 12 H 1.088010 2.835869 4.592517 5.005814 4.313971 13 H 2.755415 1.103685 3.627287 5.462583 5.871091 14 H 4.533551 3.627287 1.103685 2.629279 4.806598 15 S 3.754843 1.793227 1.793227 4.291315 5.639952 16 O 5.044429 2.688019 2.688019 5.457601 7.025131 17 O 3.889388 2.647230 2.647230 4.408679 5.441816 18 H 3.199627 1.104807 2.991989 5.115426 5.991118 19 H 4.316320 2.991989 1.104807 3.364660 5.341630 11 12 13 14 15 11 H 0.000000 12 H 2.487430 0.000000 13 H 4.806598 2.629279 0.000000 14 H 5.871091 5.462583 4.580015 0.000000 15 S 5.639953 4.291315 2.461743 2.461743 0.000000 16 O 7.025131 5.457601 3.197355 3.197355 1.441703 17 O 5.441816 4.408680 2.920506 2.920505 1.445756 18 H 5.341630 3.364659 1.745542 4.078075 2.449394 19 H 5.991118 5.115426 4.078075 1.745542 2.449394 16 17 18 19 16 O 0.000000 17 O 2.481569 0.000000 18 H 2.880650 3.596410 0.000000 19 H 2.880650 3.596410 2.965882 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4182295 0.7439952 0.6674620 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7329919487 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.868651375071E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.91D-07 Max=5.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.19D-08 Max=1.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.95D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.14D-09 Max=4.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000088277 0.000014493 0.002004217 2 6 0.000088278 -0.000014497 0.002004216 3 6 0.000665959 0.000052786 0.000144781 4 6 0.001646504 -0.000004483 -0.002472004 5 6 0.001646502 0.000004486 -0.002472002 6 6 0.000665957 -0.000052788 0.000144785 7 6 0.000229475 0.000436354 0.002245081 8 6 0.000229475 -0.000436359 0.002245081 9 1 0.000050678 0.000004684 0.000027301 10 1 0.000185854 0.000007556 -0.000392865 11 1 0.000185853 -0.000007555 -0.000392864 12 1 0.000050678 -0.000004684 0.000027302 13 1 0.000026336 -0.000041426 0.000319031 14 1 0.000026336 0.000041426 0.000319031 15 16 -0.002175714 0.000000002 -0.000532670 16 8 0.000116370 0.000000000 -0.003880753 17 8 -0.003904226 0.000000007 0.000221782 18 1 0.000088704 0.000195162 0.000220277 19 1 0.000088704 -0.000195162 0.000220276 ------------------------------------------------------------------- Cartesian Forces: Max 0.003904226 RMS 0.001134469 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 = 0.004116742 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 = 7.32417 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685077 0.713189 -0.466730 2 6 0 0.685077 -0.713188 -0.466731 3 6 0 1.830284 -1.414804 -0.110523 4 6 0 2.963979 -0.697457 0.303743 5 6 0 2.963980 0.697456 0.303744 6 6 0 1.830285 1.414804 -0.110521 7 6 0 -0.679647 1.305099 -0.622842 8 6 0 -0.679647 -1.305098 -0.622844 9 1 0 1.837907 -2.502800 -0.108556 10 1 0 3.845679 -1.240897 0.642039 11 1 0 3.845680 1.240895 0.642040 12 1 0 1.837908 2.502799 -0.108553 13 1 0 -0.783778 2.288609 -0.132497 14 1 0 -0.783779 -2.288609 -0.132501 15 16 0 -1.645425 0.000000 0.136767 16 8 0 -3.009875 0.000001 -0.329221 17 8 0 -1.400451 -0.000002 1.561602 18 1 0 -0.951824 1.492781 -1.677061 19 1 0 -0.951824 -1.492778 -1.677064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426376 0.000000 3 C 2.442691 1.389478 0.000000 4 C 2.788718 2.405675 1.404090 0.000000 5 C 2.405675 2.788718 2.432802 1.394913 0.000000 6 C 1.389478 2.442691 2.829609 2.432802 1.404090 7 C 1.495727 2.441377 3.736322 4.259672 3.808386 8 C 2.441377 1.495727 2.564033 3.808386 4.259672 9 H 3.435096 2.158707 1.088024 2.167323 3.417553 10 H 3.877786 3.390760 2.158335 1.089571 2.156166 11 H 3.390760 3.877786 3.417734 2.156166 1.089571 12 H 2.158707 3.435096 3.917612 3.417553 2.167323 13 H 2.179724 3.358576 4.533109 4.811714 4.094846 14 H 3.358576 2.179724 2.756328 4.094846 4.811714 15 S 2.510794 2.510794 3.760768 4.664862 4.664862 16 O 3.765662 3.765662 5.047439 6.047646 6.047646 17 O 2.995362 2.995362 3.903244 4.595313 4.595313 18 H 2.179934 3.001773 4.318359 4.904513 4.459781 19 H 3.001773 2.179934 3.193784 4.459781 4.904512 6 7 8 9 10 6 C 0.000000 7 C 2.564033 0.000000 8 C 3.736322 2.610196 0.000000 9 H 3.917612 4.593763 2.834971 0.000000 10 H 3.417734 5.344211 4.699216 2.487356 0.000000 11 H 2.158335 4.699215 5.344211 4.313907 2.481792 12 H 1.088024 2.834971 4.593763 5.005599 4.313907 13 H 2.756328 1.103891 3.628500 5.461814 5.872750 14 H 4.533110 3.628500 1.103891 2.630530 4.809313 15 S 3.760769 1.792489 1.792489 4.296253 5.652198 16 O 5.047439 2.686904 2.686905 5.460192 7.034329 17 O 3.903245 2.644738 2.644738 4.420451 5.468756 18 H 3.193784 1.104845 3.002262 5.119324 5.988928 19 H 4.318358 3.002262 1.104845 3.356034 5.334577 11 12 13 14 15 11 H 0.000000 12 H 2.487356 0.000000 13 H 4.809313 2.630531 0.000000 14 H 5.872751 5.461814 4.577218 0.000000 15 S 5.652199 4.296254 2.460218 2.460218 0.000000 16 O 7.034329 5.460192 3.198739 3.198740 1.441828 17 O 5.468757 4.420452 2.913416 2.913416 1.445741 18 H 5.334577 3.356033 1.745641 4.088131 2.449378 19 H 5.988927 5.119323 4.088131 1.745641 2.449378 16 17 18 19 16 O 0.000000 17 O 2.483034 0.000000 18 H 2.877610 3.594246 0.000000 19 H 2.877610 3.594246 2.985559 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4236463 0.7420551 0.6652414 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6371539136 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.874496731926E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.38D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.90D-07 Max=5.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.97D-08 Max=1.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.92D-08 Max=2.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.12D-09 Max=4.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000143366 0.000009357 0.001870355 2 6 0.000143366 -0.000009361 0.001870354 3 6 0.000687047 0.000052798 0.000090811 4 6 0.001583459 -0.000006148 -0.002374393 5 6 0.001583458 0.000006150 -0.002374390 6 6 0.000687045 -0.000052800 0.000090814 7 6 0.000252418 0.000348351 0.002121130 8 6 0.000252418 -0.000348356 0.002121130 9 1 0.000053337 0.000004654 0.000020429 10 1 0.000175673 0.000007032 -0.000374185 11 1 0.000175672 -0.000007031 -0.000374185 12 1 0.000053336 -0.000004654 0.000020430 13 1 0.000026506 -0.000038049 0.000291090 14 1 0.000026506 0.000038048 0.000291090 15 16 -0.002083101 0.000000002 -0.000317435 16 8 0.000179794 0.000000000 -0.003720979 17 8 -0.004105849 0.000000006 0.000339082 18 1 0.000082774 0.000167585 0.000204427 19 1 0.000082774 -0.000167585 0.000204427 ------------------------------------------------------------------- Cartesian Forces: Max 0.004105849 RMS 0.001105245 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 71 Maximum DWI gradient std dev = 0.003814655 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 = 7.56842 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685735 0.713166 -0.458328 2 6 0 0.685735 -0.713165 -0.458330 3 6 0 1.833437 -1.414676 -0.110241 4 6 0 2.971240 -0.697420 0.292939 5 6 0 2.971240 0.697419 0.292940 6 6 0 1.833438 1.414676 -0.110239 7 6 0 -0.678401 1.306536 -0.613183 8 6 0 -0.678401 -1.306534 -0.613185 9 1 0 1.840863 -2.502685 -0.107620 10 1 0 3.856279 -1.240938 0.622248 11 1 0 3.856280 1.240936 0.622250 12 1 0 1.840864 2.502684 -0.107616 13 1 0 -0.782299 2.287172 -0.116667 14 1 0 -0.782300 -2.287172 -0.116671 15 16 0 -1.648939 0.000000 0.136350 16 8 0 -3.009250 0.000001 -0.341998 17 8 0 -1.414964 -0.000002 1.563003 18 1 0 -0.947561 1.501652 -1.666899 19 1 0 -0.947562 -1.501649 -1.666902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426332 0.000000 3 C 2.442560 1.389426 0.000000 4 C 2.788851 2.405865 1.404139 0.000000 5 C 2.405865 2.788851 2.432714 1.394839 0.000000 6 C 1.389426 2.442560 2.829353 2.432714 1.404139 7 C 1.495638 2.442138 3.737282 4.261077 3.809457 8 C 2.442138 1.495638 2.563977 3.809457 4.261077 9 H 3.434969 2.158633 1.088037 2.167298 3.417435 10 H 3.877953 3.390951 2.158383 1.089564 2.156146 11 H 3.390951 3.877953 3.417706 2.156146 1.089564 12 H 2.158633 3.434969 3.917369 3.417435 2.167298 13 H 2.179301 3.357660 4.532748 4.812964 4.096847 14 H 3.357661 2.179301 2.757421 4.096847 4.812965 15 S 2.512558 2.512558 3.766837 4.675144 4.675144 16 O 3.764977 3.764977 5.050410 6.054403 6.054404 17 O 3.001220 3.001220 3.918311 4.619334 4.619334 18 H 2.179452 3.005614 4.319966 4.902437 4.454747 19 H 3.005613 2.179451 3.188214 4.454747 4.902437 6 7 8 9 10 6 C 0.000000 7 C 2.563977 0.000000 8 C 3.737282 2.613070 0.000000 9 H 3.917369 4.594828 2.834266 0.000000 10 H 3.417706 5.345955 4.700417 2.487291 0.000000 11 H 2.158383 4.700417 5.345955 4.313851 2.481874 12 H 1.088037 2.834266 4.594828 5.005369 4.313851 13 H 2.757421 1.104070 3.629332 5.461116 5.874519 14 H 4.532748 3.629332 1.104070 2.632017 4.812175 15 S 3.766837 1.791864 1.791864 4.301356 5.664226 16 O 5.050410 2.685783 2.685783 5.462780 7.043095 17 O 3.918312 2.642981 2.642981 4.433375 5.496449 18 H 3.188214 1.104914 3.011423 5.122633 5.986558 19 H 4.319966 3.011423 1.104914 3.347946 5.327763 11 12 13 14 15 11 H 0.000000 12 H 2.487291 0.000000 13 H 4.812175 2.632017 0.000000 14 H 5.874519 5.461116 4.574344 0.000000 15 S 5.664226 4.301357 2.458910 2.458910 0.000000 16 O 7.043095 5.462780 3.200193 3.200193 1.441965 17 O 5.496449 4.433376 2.907356 2.907356 1.445712 18 H 5.327763 3.347946 1.745730 4.097036 2.449203 19 H 5.986558 5.122633 4.097036 1.745730 2.449203 16 17 18 19 16 O 0.000000 17 O 2.484104 0.000000 18 H 2.874175 3.592450 0.000000 19 H 2.874175 3.592449 3.003301 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4286881 0.7400247 0.6630257 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5339905578 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.880159282700E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.19D-04 Max=6.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.34D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.89D-07 Max=5.66D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.74D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.89D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.09D-09 Max=4.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000180168 0.000005500 0.001758930 2 6 0.000180169 -0.000005504 0.001758929 3 6 0.000694467 0.000052161 0.000043660 4 6 0.001515725 -0.000007375 -0.002284532 5 6 0.001515723 0.000007377 -0.002284529 6 6 0.000694465 -0.000052162 0.000043664 7 6 0.000266267 0.000288790 0.002030004 8 6 0.000266267 -0.000288794 0.002030005 9 1 0.000054819 0.000004552 0.000014000 10 1 0.000165825 0.000006557 -0.000357130 11 1 0.000165825 -0.000006556 -0.000357129 12 1 0.000054819 -0.000004552 0.000014000 13 1 0.000026945 -0.000036004 0.000271555 14 1 0.000026945 0.000036003 0.000271555 15 16 -0.001991319 0.000000002 -0.000161341 16 8 0.000242535 0.000000000 -0.003587517 17 8 -0.004214626 0.000000005 0.000408688 18 1 0.000077490 0.000148830 0.000193594 19 1 0.000077490 -0.000148830 0.000193594 ------------------------------------------------------------------- Cartesian Forces: Max 0.004214626 RMS 0.001078173 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 = 0.003630775 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 7.81270 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.686555 0.713130 -0.450166 2 6 0 0.686555 -0.713129 -0.450168 3 6 0 1.836700 -1.414544 -0.110157 4 6 0 2.978387 -0.697390 0.282225 5 6 0 2.978387 0.697389 0.282226 6 6 0 1.836700 1.414544 -0.110155 7 6 0 -0.677069 1.307788 -0.603621 8 6 0 -0.677069 -1.307786 -0.603623 9 1 0 1.843968 -2.502564 -0.106998 10 1 0 3.866589 -1.240982 0.602757 11 1 0 3.866590 1.240980 0.602759 12 1 0 1.843969 2.502564 -0.106994 13 1 0 -0.780746 2.285692 -0.101342 14 1 0 -0.780747 -2.285692 -0.101346 15 16 0 -1.652394 0.000000 0.136153 16 8 0 -3.008390 0.000001 -0.354714 17 8 0 -1.430175 -0.000002 1.564646 18 1 0 -0.943427 1.509890 -1.656826 19 1 0 -0.943428 -1.509887 -1.656829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426259 0.000000 3 C 2.442424 1.389396 0.000000 4 C 2.788988 2.406063 1.404181 0.000000 5 C 2.406063 2.788988 2.432627 1.394779 0.000000 6 C 1.389396 2.442424 2.829088 2.432627 1.404181 7 C 1.495539 2.442770 3.738132 4.262372 3.810469 8 C 2.442770 1.495539 2.563970 3.810469 4.262372 9 H 3.434830 2.158575 1.088049 2.167269 3.417324 10 H 3.878120 3.391149 2.158430 1.089558 2.156137 11 H 3.391149 3.878120 3.417676 2.156137 1.089558 12 H 2.158575 3.434830 3.917116 3.417324 2.167269 13 H 2.178900 3.356722 4.532422 4.814248 4.098892 14 H 3.356722 2.178900 2.758623 4.098892 4.814248 15 S 2.514559 2.514559 3.772980 4.685277 4.685277 16 O 3.764344 3.764344 5.053281 6.060821 6.060821 17 O 3.008085 3.008085 3.934256 4.643961 4.643962 18 H 2.178921 3.009100 4.321297 4.900268 4.449799 19 H 3.009100 2.178921 3.182828 4.449799 4.900268 6 7 8 9 10 6 C 0.000000 7 C 2.563970 0.000000 8 C 3.738132 2.615574 0.000000 9 H 3.917116 4.595763 2.833683 0.000000 10 H 3.417676 5.347560 4.701558 2.487235 0.000000 11 H 2.158430 4.701558 5.347561 4.313801 2.481962 12 H 1.088049 2.833683 4.595764 5.005128 4.313801 13 H 2.758623 1.104233 3.629893 5.460454 5.876301 14 H 4.532422 3.629893 1.104233 2.633665 4.815071 15 S 3.772980 1.791321 1.791321 4.306564 5.675995 16 O 5.053281 2.684645 2.684645 5.465307 7.051392 17 O 3.934256 2.641753 2.641753 4.447159 5.524579 18 H 3.182828 1.105004 3.019848 5.125557 5.984085 19 H 4.321297 3.019848 1.105004 3.340203 5.321118 11 12 13 14 15 11 H 0.000000 12 H 2.487235 0.000000 13 H 4.815071 2.633666 0.000000 14 H 5.876301 5.460454 4.571384 0.000000 15 S 5.675996 4.306564 2.457755 2.457755 0.000000 16 O 7.051392 5.465307 3.201715 3.201715 1.442109 17 O 5.524579 4.447160 2.902011 2.902011 1.445674 18 H 5.321118 3.340203 1.745813 4.105171 2.448913 19 H 5.984085 5.125556 4.105171 1.745813 2.448913 16 17 18 19 16 O 0.000000 17 O 2.484896 0.000000 18 H 2.870424 3.590902 0.000000 19 H 2.870424 3.590902 3.019777 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4334108 0.7379471 0.6608306 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4263488681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.885657729092E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.21D-04 Max=6.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.30D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.52D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.86D-08 Max=2.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.07D-09 Max=4.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000204126 0.000002631 0.001663934 2 6 0.000204127 -0.000002635 0.001663934 3 6 0.000691933 0.000051302 0.000003751 4 6 0.001446263 -0.000008337 -0.002201526 5 6 0.001446261 0.000008340 -0.002201523 6 6 0.000691931 -0.000051303 0.000003755 7 6 0.000273640 0.000248750 0.001960898 8 6 0.000273640 -0.000248754 0.001960899 9 1 0.000055349 0.000004438 0.000008348 10 1 0.000156366 0.000006143 -0.000341596 11 1 0.000156365 -0.000006143 -0.000341596 12 1 0.000055349 -0.000004438 0.000008349 13 1 0.000027495 -0.000034909 0.000257751 14 1 0.000027495 0.000034908 0.000257751 15 16 -0.001901873 0.000000001 -0.000048569 16 8 0.000303102 0.000000001 -0.003471500 17 8 -0.004257016 0.000000005 0.000444582 18 1 0.000072723 0.000136116 0.000186179 19 1 0.000072723 -0.000136117 0.000186179 ------------------------------------------------------------------- Cartesian Forces: Max 0.004257016 RMS 0.001051725 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 73 Maximum DWI gradient std dev = 0.003529148 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.05699 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.687495 0.713083 -0.442204 2 6 0 0.687495 -0.713082 -0.442205 3 6 0 1.840030 -1.414409 -0.110247 4 6 0 2.985396 -0.697366 0.271594 5 6 0 2.985396 0.697365 0.271595 6 6 0 1.840031 1.414409 -0.110245 7 6 0 -0.675675 1.308918 -0.594089 8 6 0 -0.675675 -1.308916 -0.594092 9 1 0 1.847176 -2.502440 -0.106663 10 1 0 3.876599 -1.241028 0.583544 11 1 0 3.876599 1.241026 0.583545 12 1 0 1.847177 2.502440 -0.106659 13 1 0 -0.779116 2.284162 -0.086288 14 1 0 -0.779117 -2.284162 -0.086293 15 16 0 -1.655783 0.000000 0.136123 16 8 0 -3.007292 0.000001 -0.367394 17 8 0 -1.445888 -0.000002 1.566435 18 1 0 -0.939421 1.517740 -1.646750 19 1 0 -0.939422 -1.517736 -1.646754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426165 0.000000 3 C 2.442285 1.389386 0.000000 4 C 2.789126 2.406264 1.404214 0.000000 5 C 2.406264 2.789126 2.432541 1.394732 0.000000 6 C 1.389386 2.442285 2.828818 2.432541 1.404214 7 C 1.495433 2.443314 3.738901 4.263570 3.811410 8 C 2.443314 1.495433 2.563983 3.811410 4.263570 9 H 3.434682 2.158530 1.088061 2.167237 3.417218 10 H 3.878285 3.391353 2.158476 1.089552 2.156136 11 H 3.391353 3.878285 3.417645 2.156136 1.089552 12 H 2.158530 3.434682 3.916857 3.417218 2.167237 13 H 2.178511 3.355756 4.532100 4.815510 4.100922 14 H 3.355756 2.178511 2.759886 4.100922 4.815511 15 S 2.516724 2.516724 3.779148 4.695233 4.695233 16 O 3.763713 3.763713 5.056008 6.066873 6.066873 17 O 3.015699 3.015699 3.950831 4.668963 4.668963 18 H 2.178362 3.012367 4.322464 4.898054 4.444914 19 H 3.012366 2.178362 3.177559 4.444914 4.898054 6 7 8 9 10 6 C 0.000000 7 C 2.563983 0.000000 8 C 3.738902 2.617834 0.000000 9 H 3.916857 4.596609 2.833172 0.000000 10 H 3.417645 5.349041 4.702620 2.487188 0.000000 11 H 2.158476 4.702620 5.349041 4.313756 2.482054 12 H 1.088061 2.833173 4.596609 5.004880 4.313756 13 H 2.759886 1.104384 3.630258 5.459797 5.878037 14 H 4.532100 3.630258 1.104384 2.635427 4.817935 15 S 3.779148 1.790834 1.790834 4.311830 5.687494 16 O 5.056008 2.683485 2.683485 5.467729 7.059207 17 O 3.950832 2.640902 2.640902 4.461584 5.552935 18 H 3.177559 1.105108 3.027811 5.128240 5.981560 19 H 4.322463 3.027811 1.105108 3.332664 5.314588 11 12 13 14 15 11 H 0.000000 12 H 2.487188 0.000000 13 H 4.817935 2.635427 0.000000 14 H 5.878037 5.459797 4.568323 0.000000 15 S 5.687494 4.311830 2.456707 2.456706 0.000000 16 O 7.059207 5.467729 3.203308 3.203308 1.442258 17 O 5.552936 4.461584 2.897150 2.897150 1.445630 18 H 5.314588 3.332663 1.745893 4.112807 2.448540 19 H 5.981560 5.128240 4.112807 1.745893 2.448540 16 17 18 19 16 O 0.000000 17 O 2.485494 0.000000 18 H 2.866422 3.589514 0.000000 19 H 2.866422 3.589514 3.035476 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4378616 0.7358520 0.6586659 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3162372008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.891002466552E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.25D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=5.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.40D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.82D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.04D-09 Max=4.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000219092 0.000000527 0.001581217 2 6 0.000219092 -0.000000531 0.001581216 3 6 0.000682252 0.000050384 -0.000029327 4 6 0.001376933 -0.000009094 -0.002124442 5 6 0.001376931 0.000009096 -0.002124440 6 6 0.000682251 -0.000050385 -0.000029323 7 6 0.000276481 0.000221825 0.001906134 8 6 0.000276481 -0.000221829 0.001906136 9 1 0.000055142 0.000004325 0.000003573 10 1 0.000147310 0.000005794 -0.000327407 11 1 0.000147310 -0.000005794 -0.000327407 12 1 0.000055142 -0.000004326 0.000003573 13 1 0.000028039 -0.000034457 0.000247752 14 1 0.000028039 0.000034456 0.000247753 15 16 -0.001815283 0.000000001 0.000032718 16 8 0.000360620 0.000000001 -0.003366710 17 8 -0.004252641 0.000000005 0.000456955 18 1 0.000068404 0.000127462 0.000181015 19 1 0.000068403 -0.000127463 0.000181015 ------------------------------------------------------------------- Cartesian Forces: Max 0.004252641 RMS 0.001025326 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003483985 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.30128 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.688520 0.713027 -0.434409 2 6 0 0.688520 -0.713027 -0.434410 3 6 0 1.843397 -1.414272 -0.110489 4 6 0 2.992255 -0.697348 0.261037 5 6 0 2.992255 0.697347 0.261038 6 6 0 1.843397 1.414271 -0.110486 7 6 0 -0.674236 1.309970 -0.584543 8 6 0 -0.674236 -1.309969 -0.584545 9 1 0 1.850450 -2.502313 -0.106579 10 1 0 3.886311 -1.241075 0.564575 11 1 0 3.886312 1.241073 0.564576 12 1 0 1.850451 2.502313 -0.106575 13 1 0 -0.777410 2.282574 -0.071342 14 1 0 -0.777411 -2.282574 -0.071346 15 16 0 -1.659105 0.000000 0.136221 16 8 0 -3.005956 0.000001 -0.380054 17 8 0 -1.461965 -0.000001 1.568299 18 1 0 -0.935538 1.525373 -1.636607 19 1 0 -0.935539 -1.525370 -1.636610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426054 0.000000 3 C 2.442143 1.389392 0.000000 4 C 2.789264 2.406467 1.404238 0.000000 5 C 2.406467 2.789264 2.432455 1.394695 0.000000 6 C 1.389392 2.442143 2.828543 2.432455 1.404238 7 C 1.495321 2.443800 3.739612 4.264679 3.812279 8 C 2.443800 1.495321 2.563998 3.812279 4.264679 9 H 3.434526 2.158495 1.088072 2.167201 3.417117 10 H 3.878447 3.391559 2.158520 1.089546 2.156143 11 H 3.391559 3.878447 3.417612 2.156143 1.089546 12 H 2.158495 3.434526 3.916593 3.417117 2.167201 13 H 2.178129 3.354757 4.531758 4.816719 4.102901 14 H 3.354757 2.178129 2.761180 4.102901 4.816719 15 S 2.519002 2.519002 3.785307 4.705000 4.705000 16 O 3.763046 3.763046 5.058562 6.072547 6.072547 17 O 3.023877 3.023877 3.967858 4.694177 4.694177 18 H 2.177786 3.015506 4.323544 4.895825 4.440073 19 H 3.015506 2.177786 3.172361 4.440073 4.895825 6 7 8 9 10 6 C 0.000000 7 C 2.563998 0.000000 8 C 3.739612 2.619939 0.000000 9 H 3.916593 4.597390 2.832698 0.000000 10 H 3.417612 5.350411 4.703596 2.487147 0.000000 11 H 2.158520 4.703596 5.350411 4.313714 2.482148 12 H 1.088072 2.832698 4.597390 5.004627 4.313714 13 H 2.761180 1.104527 3.630480 5.459125 5.879693 14 H 4.531758 3.630480 1.104527 2.637267 4.820728 15 S 3.785307 1.790388 1.790388 4.317118 5.698719 16 O 5.058562 2.682304 2.682304 5.470013 7.066537 17 O 3.967859 2.640316 2.640316 4.476480 5.581378 18 H 3.172360 1.105223 3.035503 5.130788 5.979019 19 H 4.323544 3.035503 1.105223 3.325229 5.308133 11 12 13 14 15 11 H 0.000000 12 H 2.487147 0.000000 13 H 4.820728 2.637268 0.000000 14 H 5.879693 5.459125 4.565148 0.000000 15 S 5.698719 4.317118 2.455731 2.455731 0.000000 16 O 7.066537 5.470013 3.204974 3.204975 1.442410 17 O 5.581378 4.476481 2.892609 2.892609 1.445584 18 H 5.308133 3.325229 1.745971 4.120135 2.448108 19 H 5.979019 5.130787 4.120135 1.745971 2.448108 16 17 18 19 16 O 0.000000 17 O 2.485958 0.000000 18 H 2.862223 3.588219 0.000000 19 H 2.862223 3.588219 3.050743 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4420781 0.7337595 0.6565375 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2050583218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.896199711641E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.24D-04 Max=6.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.20D-06 Max=8.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=5.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.37D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.79D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.01D-09 Max=4.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000227781 -0.000000983 0.001507866 2 6 0.000227781 0.000000980 0.001507866 3 6 0.000667547 0.000049460 -0.000056318 4 6 0.001308846 -0.000009689 -0.002052393 5 6 0.001308845 0.000009691 -0.002052390 6 6 0.000667546 -0.000049460 -0.000056315 7 6 0.000276164 0.000203577 0.001860433 8 6 0.000276164 -0.000203581 0.001860434 9 1 0.000054383 0.000004221 -0.000000363 10 1 0.000138669 0.000005504 -0.000314380 11 1 0.000138669 -0.000005504 -0.000314379 12 1 0.000054383 -0.000004221 -0.000000362 13 1 0.000028509 -0.000034438 0.000240211 14 1 0.000028509 0.000034437 0.000240211 15 16 -0.001731744 0.000000001 0.000091147 16 8 0.000414643 0.000000001 -0.003268942 17 8 -0.004215646 0.000000004 0.000453083 18 1 0.000064476 0.000121472 0.000177296 19 1 0.000064476 -0.000121472 0.000177296 ------------------------------------------------------------------- Cartesian Forces: Max 0.004215646 RMS 0.000998830 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003479535 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 = 8.54558 # 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 0.689609 0.712965 -0.426753 2 6 0 0.689608 -0.712964 -0.426755 3 6 0 1.846776 -1.414132 -0.110862 4 6 0 2.998957 -0.697334 0.250544 5 6 0 2.998957 0.697333 0.250545 6 6 0 1.846777 1.414132 -0.110860 7 6 0 -0.672764 1.310975 -0.574949 8 6 0 -0.672765 -1.310974 -0.574952 9 1 0 1.853761 -2.502185 -0.106712 10 1 0 3.895733 -1.241123 0.545818 11 1 0 3.895733 1.241121 0.545820 12 1 0 1.853761 2.502184 -0.106708 13 1 0 -0.775632 2.280923 -0.056390 14 1 0 -0.775632 -2.280922 -0.056395 15 16 0 -1.662360 0.000000 0.136416 16 8 0 -3.004382 0.000001 -0.392703 17 8 0 -1.478306 -0.000001 1.570187 18 1 0 -0.931771 1.532909 -1.626352 19 1 0 -0.931772 -1.532906 -1.626355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425929 0.000000 3 C 2.442001 1.389411 0.000000 4 C 2.789402 2.406671 1.404255 0.000000 5 C 2.406671 2.789402 2.432369 1.394667 0.000000 6 C 1.389411 2.442001 2.828264 2.432369 1.404255 7 C 1.495205 2.444248 3.740277 4.265710 3.813074 8 C 2.444248 1.495205 2.564002 3.813074 4.265710 9 H 3.434365 2.158469 1.088083 2.167162 3.417019 10 H 3.878606 3.391767 2.158561 1.089541 2.156155 11 H 3.391767 3.878606 3.417576 2.156155 1.089541 12 H 2.158469 3.434365 3.916325 3.417019 2.167162 13 H 2.177749 3.353723 4.531382 4.817856 4.104812 14 H 3.353723 2.177749 2.762484 4.104813 4.817857 15 S 2.521355 2.521355 3.791432 4.714570 4.714570 16 O 3.762319 3.762319 5.060923 6.077838 6.077838 17 O 3.032481 3.032481 3.985205 4.719493 4.719493 18 H 2.177204 3.018584 4.324591 4.893602 4.435262 19 H 3.018584 2.177204 3.167200 4.435262 4.893602 6 7 8 9 10 6 C 0.000000 7 C 2.564002 0.000000 8 C 3.740277 2.621948 0.000000 9 H 3.916325 4.598126 2.832236 0.000000 10 H 3.417576 5.351681 4.704484 2.487112 0.000000 11 H 2.158561 4.704484 5.351681 4.313674 2.482243 12 H 1.088083 2.832236 4.598126 5.004369 4.313674 13 H 2.762484 1.104665 3.630593 5.458420 5.881250 14 H 4.531382 3.630593 1.104665 2.639166 4.823432 15 S 3.791432 1.789971 1.789971 4.322400 5.709675 16 O 5.060923 2.681102 2.681102 5.472136 7.073386 17 O 3.985206 2.639917 2.639917 4.491723 5.609813 18 H 3.167200 1.105345 3.043057 5.133271 5.976485 19 H 4.324591 3.043057 1.105345 3.317832 5.301724 11 12 13 14 15 11 H 0.000000 12 H 2.487112 0.000000 13 H 4.823432 2.639166 0.000000 14 H 5.881251 5.458421 4.561845 0.000000 15 S 5.709675 4.322400 2.454805 2.454805 0.000000 16 O 7.073386 5.472136 3.206718 3.206718 1.442564 17 O 5.609814 4.491724 2.888272 2.888272 1.445536 18 H 5.301723 3.317831 1.746048 4.127282 2.447635 19 H 5.976485 5.133271 4.127282 1.746048 2.447635 16 17 18 19 16 O 0.000000 17 O 2.486331 0.000000 18 H 2.857868 3.586973 0.000000 19 H 2.857869 3.586973 3.065815 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4460898 0.7316832 0.6544489 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0937876846 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.901253592993E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.25D-04 Max=6.73D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.14D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.33D-08 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.75D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.99D-09 Max=4.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000232080 -0.000002050 0.001441800 2 6 0.000232080 0.000002047 0.001441799 3 6 0.000649410 0.000048544 -0.000078061 4 6 0.001242638 -0.000010174 -0.001984589 5 6 0.001242638 0.000010176 -0.001984587 6 6 0.000649409 -0.000048545 -0.000078058 7 6 0.000273649 0.000190972 0.001820248 8 6 0.000273649 -0.000190976 0.001820249 9 1 0.000053221 0.000004125 -0.000003546 10 1 0.000130437 0.000005263 -0.000302341 11 1 0.000130437 -0.000005263 -0.000302341 12 1 0.000053220 -0.000004125 -0.000003545 13 1 0.000028871 -0.000034705 0.000234202 14 1 0.000028871 0.000034704 0.000234203 15 16 -0.001651307 0.000000001 0.000132975 16 8 0.000464964 0.000000001 -0.003175467 17 8 -0.004156058 0.000000004 0.000438108 18 1 0.000060896 0.000117186 0.000174475 19 1 0.000060896 -0.000117187 0.000174475 ------------------------------------------------------------------- Cartesian Forces: Max 0.004156058 RMS 0.000972263 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 74 Maximum DWI gradient std dev = 0.003506279 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 = 8.78988 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.690743 0.712897 -0.419216 2 6 0 0.690743 -0.712896 -0.419217 3 6 0 1.850152 -1.413992 -0.111348 4 6 0 3.005501 -0.697324 0.240103 5 6 0 3.005501 0.697323 0.240104 6 6 0 1.850153 1.413992 -0.111346 7 6 0 -0.671268 1.311952 -0.565289 8 6 0 -0.671268 -1.311951 -0.565292 9 1 0 1.857085 -2.502054 -0.107029 10 1 0 3.904874 -1.241170 0.527242 11 1 0 3.904875 1.241168 0.527244 12 1 0 1.857086 2.502054 -0.107025 13 1 0 -0.773786 2.279201 -0.041360 14 1 0 -0.773786 -2.279201 -0.041365 15 16 0 -1.665547 0.000000 0.136685 16 8 0 -3.002572 0.000001 -0.405347 17 8 0 -1.494842 -0.000001 1.572059 18 1 0 -0.928112 1.540426 -1.615954 19 1 0 -0.928112 -1.540423 -1.615957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425793 0.000000 3 C 2.441857 1.389442 0.000000 4 C 2.789539 2.406875 1.404265 0.000000 5 C 2.406875 2.789539 2.432283 1.394647 0.000000 6 C 1.389442 2.441857 2.827983 2.432283 1.404265 7 C 1.495085 2.444672 3.740908 4.266670 3.813798 8 C 2.444672 1.495085 2.563989 3.813798 4.266670 9 H 3.434199 2.158449 1.088093 2.167120 3.416925 10 H 3.878762 3.391976 2.158599 1.089537 2.156172 11 H 3.391976 3.878762 3.417537 2.156172 1.089537 12 H 2.158449 3.434199 3.916054 3.416925 2.167120 13 H 2.177368 3.352651 4.530963 4.818914 4.106649 14 H 3.352651 2.177368 2.763791 4.106649 4.818914 15 S 2.523758 2.523758 3.797504 4.723944 4.723944 16 O 3.761515 3.761515 5.063077 6.082746 6.082747 17 O 3.041411 3.041411 4.002776 4.744833 4.744834 18 H 2.176621 3.021644 4.325642 4.891399 4.430473 19 H 3.021644 2.176621 3.162054 4.430473 4.891399 6 7 8 9 10 6 C 0.000000 7 C 2.563989 0.000000 8 C 3.740908 2.623903 0.000000 9 H 3.916054 4.598828 2.831770 0.000000 10 H 3.417537 5.352863 4.705287 2.487080 0.000000 11 H 2.158599 4.705287 5.352863 4.313636 2.482338 12 H 1.088093 2.831770 4.598828 5.004109 4.313636 13 H 2.763791 1.104800 3.630618 5.457674 5.882702 14 H 4.530963 3.630618 1.104800 2.641110 4.826043 15 S 3.797504 1.789575 1.789575 4.327657 5.720370 16 O 5.063077 2.679884 2.679884 5.474079 7.079763 17 O 4.002776 2.639650 2.639650 4.507219 5.638180 18 H 3.162054 1.105471 3.050560 5.135740 5.973971 19 H 4.325642 3.050560 1.105471 3.310427 5.295339 11 12 13 14 15 11 H 0.000000 12 H 2.487080 0.000000 13 H 4.826043 2.641110 0.000000 14 H 5.882702 5.457674 4.558403 0.000000 15 S 5.720370 4.327657 2.453915 2.453915 0.000000 16 O 7.079763 5.474079 3.208540 3.208540 1.442718 17 O 5.638180 4.507219 2.884061 2.884061 1.445489 18 H 5.295339 3.310426 1.746125 4.134332 2.447135 19 H 5.973971 5.135740 4.134332 1.746125 2.447135 16 17 18 19 16 O 0.000000 17 O 2.486642 0.000000 18 H 2.853395 3.585740 0.000000 19 H 2.853395 3.585740 3.080849 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4499200 0.7296320 0.6524020 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9831016360 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.906167188688E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.27D-04 Max=6.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.91D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.09D-06 Max=8.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=4.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.30D-08 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.71D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.96D-09 Max=4.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000233322 -0.000002765 0.001381500 2 6 0.000233322 0.000002762 0.001381500 3 6 0.000628979 0.000047636 -0.000095385 4 6 0.001178664 -0.000010557 -0.001920347 5 6 0.001178663 0.000010559 -0.001920345 6 6 0.000628978 -0.000047637 -0.000095382 7 6 0.000269615 0.000181967 0.001783253 8 6 0.000269615 -0.000181971 0.001783255 9 1 0.000051774 0.000004035 -0.000006084 10 1 0.000122601 0.000005065 -0.000291139 11 1 0.000122601 -0.000005065 -0.000291138 12 1 0.000051773 -0.000004035 -0.000006084 13 1 0.000029111 -0.000035158 0.000229109 14 1 0.000029111 0.000035157 0.000229110 15 16 -0.001573952 0.000000001 0.000162719 16 8 0.000511515 0.000000001 -0.003084573 17 8 -0.004080937 0.000000004 0.000415651 18 1 0.000057622 0.000113958 0.000172190 19 1 0.000057622 -0.000113959 0.000172190 ------------------------------------------------------------------- Cartesian Forces: Max 0.004080937 RMS 0.000945708 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003555850 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.03419 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691912 0.712824 -0.411780 2 6 0 0.691912 -0.712824 -0.411781 3 6 0 1.853512 -1.413850 -0.111932 4 6 0 3.011887 -0.697317 0.229707 5 6 0 3.011887 0.697316 0.229708 6 6 0 1.853512 1.413850 -0.111930 7 6 0 -0.669754 1.312915 -0.555550 8 6 0 -0.669754 -1.312914 -0.555553 9 1 0 1.860407 -2.501923 -0.107503 10 1 0 3.913745 -1.241217 0.508821 11 1 0 3.913745 1.241215 0.508823 12 1 0 1.860408 2.501923 -0.107499 13 1 0 -0.771877 2.277406 -0.026205 14 1 0 -0.771878 -2.277405 -0.026210 15 16 0 -1.668668 0.000000 0.137013 16 8 0 -3.000529 0.000001 -0.417986 17 8 0 -1.511521 -0.000001 1.573889 18 1 0 -0.924552 1.547976 -1.605396 19 1 0 -0.924553 -1.547972 -1.605399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425648 0.000000 3 C 2.441714 1.389482 0.000000 4 C 2.789675 2.407079 1.404268 0.000000 5 C 2.407079 2.789675 2.432195 1.394633 0.000000 6 C 1.389482 2.441714 2.827700 2.432195 1.404268 7 C 1.494963 2.445081 3.741512 4.267568 3.814456 8 C 2.445081 1.494963 2.563954 3.814456 4.267568 9 H 3.434030 2.158435 1.088104 2.167076 3.416833 10 H 3.878916 3.392184 2.158634 1.089532 2.156192 11 H 3.392184 3.878916 3.417495 2.156192 1.089532 12 H 2.158435 3.434030 3.915782 3.416833 2.167076 13 H 2.176985 3.351540 4.530495 4.819890 4.108411 14 H 3.351540 2.176985 2.765094 4.108412 4.819890 15 S 2.526189 2.526189 3.803511 4.733121 4.733121 16 O 3.760622 3.760622 5.065013 6.087274 6.087274 17 O 3.050593 3.050593 4.020498 4.770146 4.770146 18 H 2.176042 3.024713 4.326718 4.889222 4.425696 19 H 3.024713 2.176042 3.156909 4.425696 4.889222 6 7 8 9 10 6 C 0.000000 7 C 2.563954 0.000000 8 C 3.741512 2.625829 0.000000 9 H 3.915782 4.599505 2.831291 0.000000 10 H 3.417495 5.353965 4.706007 2.487053 0.000000 11 H 2.158634 4.706007 5.353965 4.313600 2.482433 12 H 1.088104 2.831291 4.599505 5.003846 4.313600 13 H 2.765094 1.104933 3.630569 5.456878 5.884048 14 H 4.530495 3.630569 1.104933 2.643093 4.828561 15 S 3.803511 1.789195 1.789195 4.332872 5.730811 16 O 5.065013 2.678653 2.678653 5.475831 7.085674 17 O 4.020498 2.639476 2.639476 4.522896 5.666436 18 H 3.156909 1.105600 3.058068 5.138225 5.971485 19 H 4.326718 3.058068 1.105600 3.302986 5.288965 11 12 13 14 15 11 H 0.000000 12 H 2.487053 0.000000 13 H 4.828561 2.643093 0.000000 14 H 5.884048 5.456878 4.554811 0.000000 15 S 5.730811 4.332872 2.453049 2.453049 0.000000 16 O 7.085674 5.475831 3.210445 3.210445 1.442872 17 O 5.666436 4.522897 2.879923 2.879923 1.445444 18 H 5.288965 3.302985 1.746202 4.141338 2.446615 19 H 5.971485 5.138225 4.141338 1.746202 2.446615 16 17 18 19 16 O 0.000000 17 O 2.486908 0.000000 18 H 2.848833 3.584497 0.000000 19 H 2.848833 3.584497 3.095948 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4535868 0.7276119 0.6503980 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8734675749 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.910943038872E-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 0.000232423 -0.000003213 0.001325832 2 6 0.000232424 0.000003210 0.001325832 3 6 0.000607103 0.000046738 -0.000109028 4 6 0.001117074 -0.000010867 -0.001859102 5 6 0.001117074 0.000010869 -0.001859101 6 6 0.000607102 -0.000046738 -0.000109025 7 6 0.000264528 0.000175202 0.001747959 8 6 0.000264528 -0.000175206 0.001747960 9 1 0.000050132 0.000003951 -0.000008082 10 1 0.000115142 0.000004901 -0.000280639 11 1 0.000115142 -0.000004900 -0.000280638 12 1 0.000050132 -0.000003951 -0.000008082 13 1 0.000029228 -0.000035727 0.000224529 14 1 0.000029228 0.000035726 0.000224529 15 16 -0.001499613 0.000000001 0.000183628 16 8 0.000554338 0.000000001 -0.002995231 17 8 -0.003995224 0.000000003 0.000388257 18 1 0.000054619 0.000111359 0.000170201 19 1 0.000054619 -0.000111359 0.000170201 ------------------------------------------------------------------- Cartesian Forces: Max 0.003995224 RMS 0.000919252 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003627786 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 = 9.27849 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.693107 0.712748 -0.404429 2 6 0 0.693107 -0.712748 -0.404431 3 6 0 1.856845 -1.413708 -0.112600 4 6 0 3.018116 -0.697313 0.219346 5 6 0 3.018116 0.697312 0.219347 6 6 0 1.856845 1.413708 -0.112598 7 6 0 -0.668227 1.313872 -0.545725 8 6 0 -0.668227 -1.313871 -0.545728 9 1 0 1.863713 -2.501791 -0.108110 10 1 0 3.922355 -1.241264 0.490532 11 1 0 3.922355 1.241262 0.490533 12 1 0 1.863713 2.501791 -0.108106 13 1 0 -0.769912 2.275531 -0.010896 14 1 0 -0.769912 -2.275531 -0.010901 15 16 0 -1.671723 0.000000 0.137386 16 8 0 -2.998256 0.000001 -0.430620 17 8 0 -1.528307 -0.000001 1.575655 18 1 0 -0.921085 1.555590 -1.594666 19 1 0 -0.921085 -1.555587 -1.594669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425496 0.000000 3 C 2.441571 1.389531 0.000000 4 C 2.789809 2.407281 1.404265 0.000000 5 C 2.407281 2.789809 2.432108 1.394625 0.000000 6 C 1.389531 2.441571 2.827416 2.432108 1.404265 7 C 1.494839 2.445482 3.742095 4.268410 3.815050 8 C 2.445482 1.494839 2.563894 3.815050 4.268410 9 H 3.433859 2.158425 1.088114 2.167029 3.416744 10 H 3.879067 3.392393 2.158666 1.089528 2.156216 11 H 3.392393 3.879067 3.417451 2.156216 1.089528 12 H 2.158425 3.433859 3.915507 3.416744 2.167029 13 H 2.176599 3.350389 4.529976 4.820785 4.110103 14 H 3.350389 2.176599 2.766394 4.110103 4.820786 15 S 2.528635 2.528635 3.809442 4.742104 4.742104 16 O 3.759635 3.759635 5.066726 6.091423 6.091423 17 O 3.059972 3.059972 4.038320 4.795392 4.795392 18 H 2.175468 3.027810 4.327833 4.887076 4.420926 19 H 3.027810 2.175468 3.151754 4.420926 4.887076 6 7 8 9 10 6 C 0.000000 7 C 2.563894 0.000000 8 C 3.742095 2.627742 0.000000 9 H 3.915507 4.600164 2.830792 0.000000 10 H 3.417451 5.354996 4.706649 2.487028 0.000000 11 H 2.158666 4.706649 5.354996 4.313564 2.482526 12 H 1.088114 2.830792 4.600164 5.003582 4.313564 13 H 2.766394 1.105066 3.630453 5.456027 5.885291 14 H 4.529976 3.630453 1.105066 2.645113 4.830995 15 S 3.809442 1.788828 1.788828 4.338033 5.741006 16 O 5.066726 2.677413 2.677413 5.477382 7.091129 17 O 4.038320 2.639366 2.639366 4.538702 5.694554 18 H 3.151754 1.105731 3.065618 5.140748 5.969033 19 H 4.327833 3.065618 1.105731 3.295490 5.282591 11 12 13 14 15 11 H 0.000000 12 H 2.487028 0.000000 13 H 4.830995 2.645113 0.000000 14 H 5.885291 5.456028 4.551062 0.000000 15 S 5.741006 4.338033 2.452202 2.452202 0.000000 16 O 7.091129 5.477382 3.212433 3.212433 1.443025 17 O 5.694554 4.538702 2.875823 2.875823 1.445401 18 H 5.282591 3.295490 1.746280 4.148332 2.446083 19 H 5.969032 5.140747 4.148332 1.746280 2.446083 16 17 18 19 16 O 0.000000 17 O 2.487144 0.000000 18 H 2.844205 3.583228 0.000000 19 H 2.844205 3.583228 3.111177 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4571046 0.7256267 0.6484372 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7652077486 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.915583401544E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.30D-04 Max=6.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.98D-06 Max=8.54D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.23D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 13 RMS=1.63D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.90D-09 Max=3.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000230025 -0.000003456 0.001273939 2 6 0.000230025 0.000003454 0.001273939 3 6 0.000584384 0.000045845 -0.000119644 4 6 0.001057911 -0.000011113 -0.001800384 5 6 0.001057910 0.000011115 -0.001800381 6 6 0.000584383 -0.000045845 -0.000119641 7 6 0.000258717 0.000169790 0.001713441 8 6 0.000258717 -0.000169794 0.001713442 9 1 0.000048361 0.000003871 -0.000009635 10 1 0.000108042 0.000004764 -0.000270730 11 1 0.000108041 -0.000004763 -0.000270729 12 1 0.000048361 -0.000003871 -0.000009635 13 1 0.000029231 -0.000036363 0.000220203 14 1 0.000029231 0.000036363 0.000220203 15 16 -0.001428197 0.000000001 0.000198038 16 8 0.000593526 0.000000001 -0.002906865 17 8 -0.003902374 0.000000003 0.000357726 18 1 0.000051852 0.000109110 0.000168357 19 1 0.000051852 -0.000109110 0.000168357 ------------------------------------------------------------------- Cartesian Forces: Max 0.003902374 RMS 0.000892973 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003716954 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 = 9.52279 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694321 0.712670 -0.397154 2 6 0 0.694321 -0.712669 -0.397156 3 6 0 1.860145 -1.413565 -0.113341 4 6 0 3.024191 -0.697312 0.209014 5 6 0 3.024192 0.697311 0.209015 6 6 0 1.860145 1.413565 -0.113339 7 6 0 -0.666689 1.314827 -0.535811 8 6 0 -0.666689 -1.314826 -0.535813 9 1 0 1.866992 -2.501658 -0.108829 10 1 0 3.930713 -1.241310 0.472354 11 1 0 3.930713 1.241308 0.472356 12 1 0 1.866993 2.501658 -0.108825 13 1 0 -0.767894 2.273575 0.004582 14 1 0 -0.767895 -2.273574 0.004577 15 16 0 -1.674713 0.000000 0.137796 16 8 0 -2.995754 0.000001 -0.443246 17 8 0 -1.545174 -0.000001 1.577340 18 1 0 -0.917701 1.563289 -1.583759 19 1 0 -0.917702 -1.563286 -1.583762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425339 0.000000 3 C 2.441428 1.389587 0.000000 4 C 2.789943 2.407483 1.404257 0.000000 5 C 2.407483 2.789943 2.432019 1.394622 0.000000 6 C 1.389587 2.441428 2.827131 2.432019 1.404257 7 C 1.494713 2.445877 3.742659 4.269200 3.815586 8 C 2.445877 1.494713 2.563810 3.815586 4.269200 9 H 3.433685 2.158419 1.088124 2.166980 3.416656 10 H 3.879216 3.392601 2.158695 1.089524 2.156242 11 H 3.392601 3.879216 3.417404 2.156242 1.089524 12 H 2.158419 3.433685 3.915232 3.416656 2.166980 13 H 2.176210 3.349197 4.529403 4.821605 4.111729 14 H 3.349197 2.176210 2.767691 4.111729 4.821605 15 S 2.531085 2.531085 3.815292 4.750897 4.750897 16 O 3.758547 3.758547 5.068211 6.095198 6.095198 17 O 3.069506 3.069506 4.056200 4.820545 4.820546 18 H 2.174902 3.030945 4.328997 4.884964 4.416161 19 H 3.030945 2.174902 3.146583 4.416161 4.884963 6 7 8 9 10 6 C 0.000000 7 C 2.563810 0.000000 8 C 3.742659 2.629654 0.000000 9 H 3.915232 4.600806 2.830270 0.000000 10 H 3.417404 5.355963 4.707219 2.487005 0.000000 11 H 2.158695 4.707219 5.355963 4.313528 2.482618 12 H 1.088124 2.830270 4.600806 5.003317 4.313528 13 H 2.767691 1.105198 3.630274 5.455120 5.886436 14 H 4.529404 3.630274 1.105198 2.647171 4.833353 15 S 3.815292 1.788471 1.788471 4.343132 5.750963 16 O 5.068211 2.676169 2.676169 5.478726 7.096134 17 O 4.056201 2.639302 2.639302 4.554595 5.722515 18 H 3.146583 1.105864 3.073230 5.143319 5.966615 19 H 4.328997 3.073230 1.105864 3.287931 5.276211 11 12 13 14 15 11 H 0.000000 12 H 2.487005 0.000000 13 H 4.833353 2.647171 0.000000 14 H 5.886437 5.455121 4.547149 0.000000 15 S 5.750963 4.343132 2.451368 2.451368 0.000000 16 O 7.096134 5.478726 3.214506 3.214506 1.443177 17 O 5.722515 4.554595 2.871738 2.871738 1.445361 18 H 5.276211 3.287930 1.746360 4.155331 2.445545 19 H 5.966615 5.143319 4.155331 1.746360 2.445545 16 17 18 19 16 O 0.000000 17 O 2.487359 0.000000 18 H 2.839532 3.581919 0.000000 19 H 2.839532 3.581919 3.126575 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4604851 0.7236790 0.6465197 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6585434009 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.920090381952E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.32D-04 Max=6.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.63D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.89D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.92D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.19D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.58D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.86D-09 Max=3.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000226560 -0.000003560 0.001225156 2 6 0.000226560 0.000003557 0.001225155 3 6 0.000561275 0.000044961 -0.000127776 4 6 0.001001128 -0.000011331 -0.001743808 5 6 0.001001127 0.000011333 -0.001743807 6 6 0.000561275 -0.000044961 -0.000127773 7 6 0.000252416 0.000165156 0.001679148 8 6 0.000252416 -0.000165159 0.001679150 9 1 0.000046514 0.000003794 -0.000010826 10 1 0.000101276 0.000004648 -0.000261320 11 1 0.000101276 -0.000004648 -0.000261319 12 1 0.000046514 -0.000003794 -0.000010826 13 1 0.000029128 -0.000037034 0.000215973 14 1 0.000029128 0.000037033 0.000215974 15 16 -0.001359591 0.000000001 0.000207632 16 8 0.000629218 0.000000001 -0.002819183 17 8 -0.003804803 0.000000003 0.000325327 18 1 0.000049292 0.000107035 0.000166562 19 1 0.000049291 -0.000107035 0.000166562 ------------------------------------------------------------------- Cartesian Forces: Max 0.003804803 RMS 0.000866930 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003821645 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.76710 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695549 0.712589 -0.389945 2 6 0 0.695549 -0.712588 -0.389946 3 6 0 1.863406 -1.413423 -0.114146 4 6 0 3.030115 -0.697312 0.198706 5 6 0 3.030115 0.697311 0.198707 6 6 0 1.863406 1.413422 -0.114144 7 6 0 -0.665144 1.315785 -0.525806 8 6 0 -0.665144 -1.315784 -0.525808 9 1 0 1.870238 -2.501526 -0.109644 10 1 0 3.938827 -1.241356 0.454273 11 1 0 3.938827 1.241354 0.454275 12 1 0 1.870238 2.501526 -0.109640 13 1 0 -0.765830 2.271532 0.020238 14 1 0 -0.765830 -2.271532 0.020233 15 16 0 -1.677640 0.000000 0.138234 16 8 0 -2.993028 0.000001 -0.455861 17 8 0 -1.562101 -0.000001 1.578933 18 1 0 -0.914396 1.571084 -1.572670 19 1 0 -0.914397 -1.571080 -1.572673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425177 0.000000 3 C 2.441286 1.389649 0.000000 4 C 2.790077 2.407684 1.404243 0.000000 5 C 2.407684 2.790077 2.431930 1.394624 0.000000 6 C 1.389649 2.441286 2.826845 2.431930 1.404243 7 C 1.494587 2.446271 3.743207 4.269943 3.816067 8 C 2.446271 1.494587 2.563702 3.816067 4.269943 9 H 3.433511 2.158416 1.088134 2.166929 3.416571 10 H 3.879362 3.392809 2.158721 1.089521 2.156270 11 H 3.392809 3.879362 3.417355 2.156270 1.089521 12 H 2.158416 3.433511 3.914957 3.416571 2.166929 13 H 2.175818 3.347963 4.528778 4.822353 4.113298 14 H 3.347963 2.175818 2.768988 4.113298 4.822353 15 S 2.533532 2.533532 3.821055 4.759501 4.759501 16 O 3.757356 3.757356 5.069466 6.098602 6.098602 17 O 3.079164 3.079164 4.074110 4.845586 4.845587 18 H 2.174345 3.034125 4.330214 4.882884 4.411397 19 H 3.034125 2.174345 3.141392 4.411397 4.882884 6 7 8 9 10 6 C 0.000000 7 C 2.563702 0.000000 8 C 3.743207 2.631568 0.000000 9 H 3.914957 4.601436 2.829724 0.000000 10 H 3.417355 5.356871 4.707722 2.486984 0.000000 11 H 2.158721 4.707722 5.356871 4.313492 2.482709 12 H 1.088134 2.829724 4.601436 5.003051 4.313492 13 H 2.768988 1.105330 3.630033 5.454155 5.887492 14 H 4.528779 3.630033 1.105330 2.649268 4.835644 15 S 3.821056 1.788124 1.788124 4.348162 5.760689 16 O 5.069466 2.674924 2.674925 5.479859 7.100698 17 O 4.074110 2.639270 2.639270 4.570543 5.750306 18 H 3.141392 1.105997 3.080917 5.145948 5.964234 19 H 4.330214 3.080917 1.105997 3.280300 5.269820 11 12 13 14 15 11 H 0.000000 12 H 2.486984 0.000000 13 H 4.835644 2.649268 0.000000 14 H 5.887492 5.454155 4.543065 0.000000 15 S 5.760689 4.348162 2.450547 2.450547 0.000000 16 O 7.100698 5.479859 3.216665 3.216665 1.443327 17 O 5.750306 4.570543 2.867655 2.867655 1.445324 18 H 5.269820 3.280300 1.746441 4.162344 2.445002 19 H 5.964234 5.145947 4.162344 1.746441 2.445002 16 17 18 19 16 O 0.000000 17 O 2.487556 0.000000 18 H 2.834832 3.580563 0.000000 19 H 2.834832 3.580562 3.142164 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4637375 0.7217701 0.6446453 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5536263413 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.924466001784E-01 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.33D-04 Max=7.09D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.87D-06 Max=8.45D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.16D-08 Max=9.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.54D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.83D-09 Max=3.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000222394 -0.000003464 0.001178977 2 6 0.000222394 0.000003461 0.001178977 3 6 0.000537975 0.000044082 -0.000133904 4 6 0.000946714 -0.000011428 -0.001689064 5 6 0.000946713 0.000011431 -0.001689062 6 6 0.000537974 -0.000044082 -0.000133902 7 6 0.000245778 0.000160939 0.001644772 8 6 0.000245778 -0.000160943 0.001644773 9 1 0.000044624 0.000003719 -0.000011721 10 1 0.000094825 0.000004551 -0.000252328 11 1 0.000094825 -0.000004551 -0.000252328 12 1 0.000044624 -0.000003719 -0.000011721 13 1 0.000028934 -0.000037715 0.000211744 14 1 0.000028934 0.000037715 0.000211745 15 16 -0.001293670 0.000000001 0.000213653 16 8 0.000661571 0.000000001 -0.002732081 17 8 -0.003704210 0.000000003 0.000291953 18 1 0.000046912 0.000105023 0.000164758 19 1 0.000046912 -0.000105024 0.000164758 ------------------------------------------------------------------- Cartesian Forces: Max 0.003704210 RMS 0.000841172 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 = 0.003939964 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 = 10.01140 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696788 0.712506 -0.382795 2 6 0 0.696788 -0.712506 -0.382796 3 6 0 1.866625 -1.413280 -0.115007 4 6 0 3.035888 -0.697315 0.188418 5 6 0 3.035888 0.697314 0.188419 6 6 0 1.866625 1.413280 -0.115005 7 6 0 -0.663594 1.316745 -0.515709 8 6 0 -0.663594 -1.316744 -0.515712 9 1 0 1.873443 -2.501393 -0.110540 10 1 0 3.946703 -1.241400 0.436276 11 1 0 3.946703 1.241399 0.436277 12 1 0 1.873444 2.501393 -0.110536 13 1 0 -0.763723 2.269402 0.036074 14 1 0 -0.763723 -2.269402 0.036070 15 16 0 -1.680504 0.000000 0.138697 16 8 0 -2.990078 0.000001 -0.468460 17 8 0 -1.579072 -0.000001 1.580423 18 1 0 -0.911164 1.578979 -1.561398 19 1 0 -0.911165 -1.578975 -1.561402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425012 0.000000 3 C 2.441146 1.389717 0.000000 4 C 2.790209 2.407883 1.404225 0.000000 5 C 2.407883 2.790209 2.431841 1.394628 0.000000 6 C 1.389717 2.441146 2.826560 2.431841 1.404225 7 C 1.494460 2.446664 3.743742 4.270643 3.816498 8 C 2.446664 1.494460 2.563570 3.816498 4.270643 9 H 3.433335 2.158416 1.088144 2.166876 3.416486 10 H 3.879507 3.393015 2.158745 1.089517 2.156300 11 H 3.393015 3.879507 3.417303 2.156300 1.089517 12 H 2.158416 3.433335 3.914681 3.416486 2.166876 13 H 2.175424 3.346688 4.528101 4.823034 4.114816 14 H 3.346688 2.175424 2.770289 4.114816 4.823034 15 S 2.535969 2.535969 3.826728 4.767921 4.767921 16 O 3.756060 3.756060 5.070488 6.101639 6.101639 17 O 3.088921 3.088921 4.092025 4.870501 4.870501 18 H 2.173797 3.037354 4.331486 4.880839 4.406633 19 H 3.037353 2.173797 3.136180 4.406633 4.880839 6 7 8 9 10 6 C 0.000000 7 C 2.563570 0.000000 8 C 3.743742 2.633489 0.000000 9 H 3.914681 4.602054 2.829154 0.000000 10 H 3.417303 5.357725 4.708163 2.486965 0.000000 11 H 2.158745 4.708163 5.357725 4.313457 2.482799 12 H 1.088144 2.829154 4.602054 5.002786 4.313457 13 H 2.770289 1.105462 3.629730 5.453130 5.888464 14 H 4.528101 3.629730 1.105462 2.651407 4.837879 15 S 3.826728 1.787784 1.787784 4.353117 5.770189 16 O 5.070488 2.673682 2.673682 5.480777 7.104826 17 O 4.092025 2.639260 2.639260 4.586522 5.777918 18 H 3.136180 1.106130 3.088683 5.148637 5.961888 19 H 4.331486 3.088683 1.106130 3.272597 5.263416 11 12 13 14 15 11 H 0.000000 12 H 2.486965 0.000000 13 H 4.837878 2.651407 0.000000 14 H 5.888464 5.453130 4.538804 0.000000 15 S 5.770190 4.353117 2.449736 2.449736 0.000000 16 O 7.104826 5.480777 3.218912 3.218912 1.443476 17 O 5.777918 4.586522 2.863565 2.863565 1.445290 18 H 5.263416 3.272597 1.746523 4.169374 2.444459 19 H 5.961888 5.148637 4.169374 1.746523 2.444459 16 17 18 19 16 O 0.000000 17 O 2.487742 0.000000 18 H 2.830118 3.579151 0.000000 19 H 2.830118 3.579151 3.157954 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4668696 0.7199009 0.6428135 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4505603010 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.928712235894E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.35D-04 Max=7.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.81D-06 Max=8.40D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.13D-08 Max=9.41D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.49D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.79D-09 Max=3.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000217664 -0.000003332 0.001134989 2 6 0.000217664 0.000003330 0.001134988 3 6 0.000514849 0.000043211 -0.000138372 4 6 0.000894499 -0.000011552 -0.001635913 5 6 0.000894499 0.000011554 -0.001635912 6 6 0.000514848 -0.000043211 -0.000138370 7 6 0.000238920 0.000156915 0.001610151 8 6 0.000238920 -0.000156919 0.001610152 9 1 0.000042720 0.000003646 -0.000012380 10 1 0.000088670 0.000004468 -0.000243697 11 1 0.000088670 -0.000004467 -0.000243697 12 1 0.000042720 -0.000003646 -0.000012380 13 1 0.000028662 -0.000038392 0.000207464 14 1 0.000028662 0.000038392 0.000207464 15 16 -0.001230314 0.000000000 0.000216982 16 8 0.000690754 0.000000001 -0.002645549 17 8 -0.003601784 0.000000003 0.000258252 18 1 0.000044688 0.000103012 0.000162914 19 1 0.000044688 -0.000103012 0.000162914 ------------------------------------------------------------------- Cartesian Forces: Max 0.003601784 RMS 0.000815731 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 = 0.004071771 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 = 10.25570 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698036 0.712422 -0.375697 2 6 0 0.698035 -0.712422 -0.375698 3 6 0 1.869797 -1.413138 -0.115918 4 6 0 3.041512 -0.697319 0.178146 5 6 0 3.041513 0.697318 0.178147 6 6 0 1.869798 1.413137 -0.115915 7 6 0 -0.662039 1.317709 -0.505523 8 6 0 -0.662039 -1.317708 -0.505526 9 1 0 1.876604 -2.501261 -0.111506 10 1 0 3.954348 -1.241444 0.418351 11 1 0 3.954349 1.241443 0.418353 12 1 0 1.876605 2.501261 -0.111502 13 1 0 -0.761576 2.267181 0.052091 14 1 0 -0.761577 -2.267181 0.052086 15 16 0 -1.683306 0.000000 0.139178 16 8 0 -2.986907 0.000001 -0.481039 17 8 0 -1.596077 -0.000001 1.581804 18 1 0 -0.908000 1.586976 -1.549944 19 1 0 -0.908001 -1.586973 -1.549948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424844 0.000000 3 C 2.441007 1.389789 0.000000 4 C 2.790340 2.408081 1.404203 0.000000 5 C 2.408081 2.790340 2.431751 1.394637 0.000000 6 C 1.389789 2.441007 2.826275 2.431751 1.404203 7 C 1.494333 2.447057 3.744263 4.271304 3.816882 8 C 2.447057 1.494333 2.563415 3.816882 4.271304 9 H 3.433159 2.158418 1.088154 2.166822 3.416404 10 H 3.879649 3.393221 2.158767 1.089514 2.156331 11 H 3.393221 3.879649 3.417250 2.156331 1.089514 12 H 2.158418 3.433159 3.914406 3.416404 2.166822 13 H 2.175027 3.345370 4.527372 4.823654 4.116290 14 H 3.345370 2.175027 2.771596 4.116291 4.823654 15 S 2.538391 2.538391 3.832307 4.776158 4.776158 16 O 3.754657 3.754657 5.071277 6.104312 6.104312 17 O 3.098759 3.098759 4.109926 4.895277 4.895278 18 H 2.173259 3.040631 4.332814 4.878827 4.401869 19 H 3.040631 2.173259 3.130946 4.401869 4.878827 6 7 8 9 10 6 C 0.000000 7 C 2.563415 0.000000 8 C 3.744263 2.635417 0.000000 9 H 3.914406 4.602661 2.828561 0.000000 10 H 3.417250 5.358530 4.708545 2.486947 0.000000 11 H 2.158767 4.708545 5.358530 4.313421 2.482887 12 H 1.088154 2.828561 4.602661 5.002521 4.313421 13 H 2.771596 1.105594 3.629362 5.452045 5.889358 14 H 4.527372 3.629362 1.105594 2.653593 4.840066 15 S 3.832307 1.787452 1.787452 4.357994 5.779470 16 O 5.071277 2.672446 2.672446 5.481479 7.108524 17 O 4.109927 2.639265 2.639265 4.602512 5.805344 18 H 3.130946 1.106263 3.096530 5.151389 5.959579 19 H 4.332814 3.096530 1.106263 3.264821 5.256998 11 12 13 14 15 11 H 0.000000 12 H 2.486947 0.000000 13 H 4.840066 2.653593 0.000000 14 H 5.889359 5.452045 4.534362 0.000000 15 S 5.779470 4.357994 2.448934 2.448934 0.000000 16 O 7.108524 5.481479 3.221247 3.221247 1.443623 17 O 5.805345 4.602512 2.859463 2.859463 1.445260 18 H 5.256998 3.264821 1.746607 4.176418 2.443917 19 H 5.959579 5.151389 4.176418 1.746607 2.443917 16 17 18 19 16 O 0.000000 17 O 2.487917 0.000000 18 H 2.825404 3.577680 0.000000 19 H 2.825404 3.577680 3.173950 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4698876 0.7180719 0.6410240 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3494169352 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.932831034274E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.36D-04 Max=7.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.61D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.87D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.76D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.09D-08 Max=8.93D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.43D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.75D-09 Max=3.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000212546 -0.000003143 0.001092877 2 6 0.000212547 0.000003141 0.001092877 3 6 0.000492003 0.000042347 -0.000141501 4 6 0.000844414 -0.000011676 -0.001584154 5 6 0.000844413 0.000011678 -0.001584152 6 6 0.000492002 -0.000042347 -0.000141500 7 6 0.000231924 0.000152958 0.001575226 8 6 0.000231924 -0.000152961 0.001575227 9 1 0.000040820 0.000003575 -0.000012850 10 1 0.000082795 0.000004395 -0.000235376 11 1 0.000082794 -0.000004395 -0.000235375 12 1 0.000040820 -0.000003575 -0.000012850 13 1 0.000028322 -0.000039055 0.000203105 14 1 0.000028322 0.000039054 0.000203105 15 16 -0.001169405 0.000000000 0.000218275 16 8 0.000716926 0.000000001 -0.002559648 17 8 -0.003498372 0.000000002 0.000224693 18 1 0.000042602 0.000100962 0.000161010 19 1 0.000042602 -0.000100963 0.000161010 ------------------------------------------------------------------- Cartesian Forces: Max 0.003498372 RMS 0.000790632 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004216105 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.50001 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699289 0.712337 -0.368647 2 6 0 0.699288 -0.712337 -0.368648 3 6 0 1.872921 -1.412995 -0.116873 4 6 0 3.046991 -0.697324 0.167888 5 6 0 3.046991 0.697323 0.167889 6 6 0 1.872922 1.412995 -0.116871 7 6 0 -0.660481 1.318676 -0.495248 8 6 0 -0.660482 -1.318675 -0.495251 9 1 0 1.879717 -2.501129 -0.112534 10 1 0 3.961767 -1.241487 0.400491 11 1 0 3.961768 1.241486 0.400493 12 1 0 1.879718 2.501129 -0.112530 13 1 0 -0.759395 2.264866 0.068286 14 1 0 -0.759395 -2.264866 0.068281 15 16 0 -1.686047 0.000000 0.139676 16 8 0 -2.983518 0.000001 -0.493595 17 8 0 -1.613105 -0.000001 1.583068 18 1 0 -0.904901 1.595076 -1.538308 19 1 0 -0.904901 -1.595073 -1.538311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424674 0.000000 3 C 2.440869 1.389866 0.000000 4 C 2.790470 2.408278 1.404177 0.000000 5 C 2.408278 2.790470 2.431661 1.394648 0.000000 6 C 1.389866 2.440869 2.825991 2.431661 1.404177 7 C 1.494205 2.447451 3.744773 4.271927 3.817222 8 C 2.447451 1.494205 2.563239 3.817222 4.271927 9 H 3.432983 2.158422 1.088163 2.166766 3.416323 10 H 3.879790 3.393426 2.158786 1.089510 2.156364 11 H 3.393426 3.879790 3.417194 2.156364 1.089510 12 H 2.158422 3.432983 3.914132 3.416323 2.166766 13 H 2.174629 3.344010 4.526592 4.824216 4.117728 14 H 3.344010 2.174629 2.772915 4.117728 4.824217 15 S 2.540796 2.540796 3.837790 4.784215 4.784215 16 O 3.753145 3.753145 5.071832 6.106624 6.106625 17 O 3.108663 3.108663 4.127800 4.919908 4.919908 18 H 2.172731 3.043958 4.334197 4.876849 4.397103 19 H 3.043958 2.172731 3.125689 4.397103 4.876849 6 7 8 9 10 6 C 0.000000 7 C 2.563239 0.000000 8 C 3.744773 2.637352 0.000000 9 H 3.914132 4.603259 2.827946 0.000000 10 H 3.417194 5.359288 4.708874 2.486930 0.000000 11 H 2.158786 4.708874 5.359288 4.313385 2.482973 12 H 1.088163 2.827946 4.603259 5.002257 4.313385 13 H 2.772915 1.105726 3.628929 5.450900 5.890182 14 H 4.526592 3.628929 1.105726 2.655829 4.842215 15 S 3.837790 1.787126 1.787126 4.362789 5.788534 16 O 5.071832 2.671218 2.671218 5.481963 7.111798 17 O 4.127800 2.639281 2.639281 4.618497 5.832579 18 H 3.125689 1.106396 3.104458 5.154205 5.957306 19 H 4.334197 3.104458 1.106396 3.256973 5.250565 11 12 13 14 15 11 H 0.000000 12 H 2.486930 0.000000 13 H 4.842214 2.655829 0.000000 14 H 5.890182 5.450900 4.529732 0.000000 15 S 5.788534 4.362789 2.448142 2.448142 0.000000 16 O 7.111798 5.481963 3.223670 3.223670 1.443767 17 O 5.832580 4.618497 2.855348 2.855348 1.445234 18 H 5.250565 3.256973 1.746692 4.183474 2.443377 19 H 5.957305 5.154204 4.183474 1.746692 2.443377 16 17 18 19 16 O 0.000000 17 O 2.488083 0.000000 18 H 2.820699 3.576145 0.000000 19 H 2.820699 3.576145 3.190150 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4727968 0.7162833 0.6392764 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2502450658 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.936824334486E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.38D-04 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.86D-05 Max=4.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.70D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.06D-08 Max=8.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.38D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.71D-09 Max=3.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000207136 -0.000002938 0.001052389 2 6 0.000207137 0.000002935 0.001052388 3 6 0.000469566 0.000041492 -0.000143535 4 6 0.000796350 -0.000011802 -0.001533635 5 6 0.000796350 0.000011805 -0.001533634 6 6 0.000469565 -0.000041492 -0.000143533 7 6 0.000224851 0.000148999 0.001539988 8 6 0.000224851 -0.000149002 0.001539989 9 1 0.000038939 0.000003504 -0.000013168 10 1 0.000077183 0.000004332 -0.000227323 11 1 0.000077183 -0.000004332 -0.000227323 12 1 0.000038939 -0.000003505 -0.000013168 13 1 0.000027925 -0.000039694 0.000198657 14 1 0.000027926 0.000039694 0.000198657 15 16 -0.001110830 0.000000000 0.000218020 16 8 0.000740242 0.000000001 -0.002474466 17 8 -0.003394586 0.000000002 0.000191617 18 1 0.000040636 0.000098853 0.000159040 19 1 0.000040636 -0.000098853 0.000159040 ------------------------------------------------------------------- Cartesian Forces: Max 0.003394586 RMS 0.000765896 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 = 0.004372509 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 = 10.74431 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700546 0.712251 -0.361641 2 6 0 0.700545 -0.712251 -0.361642 3 6 0 1.875995 -1.412854 -0.117869 4 6 0 3.052325 -0.697332 0.157641 5 6 0 3.052325 0.697331 0.157642 6 6 0 1.875995 1.412854 -0.117867 7 6 0 -0.658922 1.319647 -0.484886 8 6 0 -0.658922 -1.319645 -0.484889 9 1 0 1.882779 -2.500997 -0.113615 10 1 0 3.968964 -1.241530 0.382689 11 1 0 3.968965 1.241528 0.382691 12 1 0 1.882780 2.500997 -0.113610 13 1 0 -0.757180 2.262455 0.084656 14 1 0 -0.757180 -2.262455 0.084651 15 16 0 -1.688728 0.000000 0.140187 16 8 0 -2.979911 0.000001 -0.506123 17 8 0 -1.630150 -0.000001 1.584211 18 1 0 -0.901862 1.603277 -1.526490 19 1 0 -0.901862 -1.603274 -1.526493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424502 0.000000 3 C 2.440733 1.389947 0.000000 4 C 2.790599 2.408474 1.404148 0.000000 5 C 2.408474 2.790599 2.431571 1.394662 0.000000 6 C 1.389947 2.440733 2.825708 2.431571 1.404148 7 C 1.494079 2.447845 3.745272 4.272516 3.817522 8 C 2.447845 1.494079 2.563044 3.817522 4.272516 9 H 3.432806 2.158427 1.088173 2.166709 3.416243 10 H 3.879929 3.393630 2.158803 1.089507 2.156398 11 H 3.393630 3.879929 3.417137 2.156398 1.089507 12 H 2.158427 3.432806 3.913859 3.416243 2.166709 13 H 2.174230 3.342607 4.525762 4.824727 4.119135 14 H 3.342607 2.174230 2.774247 4.119135 4.824727 15 S 2.543179 2.543179 3.843175 4.792093 4.792093 16 O 3.751525 3.751525 5.072152 6.108578 6.108578 17 O 3.118619 3.118619 4.145634 4.944385 4.944385 18 H 2.172213 3.047334 4.335636 4.874904 4.392338 19 H 3.047334 2.172213 3.120411 4.392338 4.874904 6 7 8 9 10 6 C 0.000000 7 C 2.563044 0.000000 8 C 3.745272 2.639292 0.000000 9 H 3.913859 4.603847 2.827310 0.000000 10 H 3.417137 5.360004 4.709154 2.486915 0.000000 11 H 2.158803 4.709154 5.360004 4.313350 2.483058 12 H 1.088173 2.827310 4.603847 5.001994 4.313350 13 H 2.774247 1.105857 3.628426 5.449695 5.890940 14 H 4.525762 3.628426 1.105857 2.658119 4.844333 15 S 3.843175 1.786808 1.786808 4.367501 5.797386 16 O 5.072152 2.670001 2.670001 5.482227 7.114651 17 O 4.145634 2.639302 2.639302 4.634465 5.859619 18 H 3.120411 1.106528 3.112463 5.157083 5.955068 19 H 4.335636 3.112463 1.106528 3.249055 5.244119 11 12 13 14 15 11 H 0.000000 12 H 2.486915 0.000000 13 H 4.844333 2.658119 0.000000 14 H 5.890940 5.449695 4.524910 0.000000 15 S 5.797386 4.367501 2.447359 2.447359 0.000000 16 O 7.114651 5.482227 3.226182 3.226182 1.443909 17 O 5.859619 4.634465 2.851219 2.851219 1.445211 18 H 5.244119 3.249055 1.746779 4.190536 2.442840 19 H 5.955068 5.157083 4.190536 1.746779 2.442840 16 17 18 19 16 O 0.000000 17 O 2.488242 0.000000 18 H 2.816014 3.574544 0.000000 19 H 2.816014 3.574543 3.206551 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4756017 0.7145351 0.6375702 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1530785323 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.940694069258E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.39D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.85D-05 Max=4.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.65D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=7.03D-08 Max=7.94D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.32D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=3.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000201583 -0.000002590 0.001013347 2 6 0.000201583 0.000002587 0.001013347 3 6 0.000447461 0.000040643 -0.000144710 4 6 0.000750298 -0.000011812 -0.001484214 5 6 0.000750298 0.000011814 -0.001484212 6 6 0.000447460 -0.000040643 -0.000144709 7 6 0.000217738 0.000144983 0.001504459 8 6 0.000217737 -0.000144986 0.001504459 9 1 0.000037087 0.000003435 -0.000013365 10 1 0.000071821 0.000004275 -0.000219508 11 1 0.000071821 -0.000004275 -0.000219508 12 1 0.000037087 -0.000003435 -0.000013365 13 1 0.000027483 -0.000040308 0.000194119 14 1 0.000027483 0.000040308 0.000194119 15 16 -0.001054487 0.000000000 0.000216568 16 8 0.000760859 0.000000001 -0.002390092 17 8 -0.003290862 0.000000002 0.000159259 18 1 0.000038775 0.000096681 0.000157003 19 1 0.000038775 -0.000096682 0.000157003 ------------------------------------------------------------------- Cartesian Forces: Max 0.003290862 RMS 0.000741533 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004541229 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 = 10.98861 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701805 0.712165 -0.354676 2 6 0 0.701805 -0.712164 -0.354678 3 6 0 1.879016 -1.412713 -0.118902 4 6 0 3.057515 -0.697340 0.147405 5 6 0 3.057515 0.697339 0.147406 6 6 0 1.879016 1.412713 -0.118900 7 6 0 -0.657362 1.320619 -0.474438 8 6 0 -0.657362 -1.320618 -0.474441 9 1 0 1.885788 -2.500867 -0.114742 10 1 0 3.975943 -1.241571 0.364940 11 1 0 3.975944 1.241570 0.364942 12 1 0 1.885788 2.500866 -0.114738 13 1 0 -0.754935 2.259945 0.101197 14 1 0 -0.754935 -2.259945 0.101193 15 16 0 -1.691348 0.000000 0.140710 16 8 0 -2.976088 0.000001 -0.518620 17 8 0 -1.647205 -0.000001 1.585227 18 1 0 -0.898881 1.611576 -1.514490 19 1 0 -0.898881 -1.611573 -1.514493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424329 0.000000 3 C 2.440599 1.390031 0.000000 4 C 2.790727 2.408667 1.404115 0.000000 5 C 2.408667 2.790727 2.431481 1.394679 0.000000 6 C 1.390031 2.440599 2.825427 2.431481 1.404115 7 C 1.493952 2.448241 3.745760 4.273073 3.817785 8 C 2.448241 1.493952 2.562831 3.817785 4.273073 9 H 3.432631 2.158435 1.088182 2.166651 3.416165 10 H 3.880066 3.393833 2.158819 1.089504 2.156433 11 H 3.393833 3.880066 3.417079 2.156433 1.089504 12 H 2.158435 3.432631 3.913588 3.416165 2.166651 13 H 2.173830 3.341160 4.524882 4.825189 4.120516 14 H 3.341160 2.173830 2.775598 4.120516 4.825189 15 S 2.545539 2.545539 3.848461 4.799795 4.799795 16 O 3.749794 3.749794 5.072235 6.110176 6.110176 17 O 3.128619 3.128619 4.163418 4.968703 4.968703 18 H 2.171705 3.050758 4.337130 4.872992 4.387573 19 H 3.050758 2.171705 3.115113 4.387573 4.872992 6 7 8 9 10 6 C 0.000000 7 C 2.562831 0.000000 8 C 3.745760 2.641237 0.000000 9 H 3.913588 4.604426 2.826655 0.000000 10 H 3.417079 5.360680 4.709387 2.486900 0.000000 11 H 2.158819 4.709387 5.360680 4.313314 2.483141 12 H 1.088182 2.826655 4.604426 5.001733 4.313314 13 H 2.775598 1.105989 3.627852 5.448429 5.891637 14 H 4.524883 3.627852 1.105989 2.660468 4.846428 15 S 3.848461 1.786496 1.786496 4.372126 5.806028 16 O 5.072235 2.668797 2.668797 5.482271 7.117087 17 O 4.163418 2.639328 2.639328 4.650404 5.886458 18 H 3.115113 1.106659 3.120543 5.160024 5.952866 19 H 4.337130 3.120543 1.106659 3.241068 5.237660 11 12 13 14 15 11 H 0.000000 12 H 2.486900 0.000000 13 H 4.846428 2.660468 0.000000 14 H 5.891637 5.448429 4.519891 0.000000 15 S 5.806028 4.372126 2.446586 2.446586 0.000000 16 O 7.117087 5.482271 3.228784 3.228784 1.444048 17 O 5.886459 4.650405 2.847078 2.847077 1.445191 18 H 5.237660 3.241068 1.746868 4.197598 2.442308 19 H 5.952866 5.160024 4.197598 1.746868 2.442308 16 17 18 19 16 O 0.000000 17 O 2.488394 0.000000 18 H 2.811356 3.572872 0.000000 19 H 2.811356 3.572872 3.223148 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4783061 0.7128273 0.6359050 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0579412517 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.944442171021E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.41D-04 Max=7.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.60D-06 Max=8.20D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.99D-08 Max=7.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.26D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000195867 -0.000002244 0.000975580 2 6 0.000195868 0.000002242 0.000975579 3 6 0.000425889 0.000039802 -0.000145151 4 6 0.000706100 -0.000011843 -0.001435820 5 6 0.000706100 0.000011845 -0.001435821 6 6 0.000425889 -0.000039802 -0.000145149 7 6 0.000210618 0.000140906 0.001468683 8 6 0.000210618 -0.000140909 0.001468684 9 1 0.000035271 0.000003368 -0.000013465 10 1 0.000066697 0.000004224 -0.000211904 11 1 0.000066697 -0.000004224 -0.000211905 12 1 0.000035271 -0.000003368 -0.000013464 13 1 0.000027001 -0.000040892 0.000189493 14 1 0.000027002 0.000040892 0.000189493 15 16 -0.001000288 0.000000000 0.000214185 16 8 0.000778915 0.000000001 -0.002306621 17 8 -0.003187530 0.000000002 0.000127802 18 1 0.000037008 0.000094439 0.000154901 19 1 0.000037008 -0.000094440 0.000154901 ------------------------------------------------------------------- Cartesian Forces: Max 0.003187530 RMS 0.000717556 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004722798 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 = 11.23292 # 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 0.703066 0.712078 -0.347751 2 6 0 0.703065 -0.712077 -0.347752 3 6 0 1.881983 -1.412574 -0.119970 4 6 0 3.062563 -0.697349 0.137178 5 6 0 3.062563 0.697348 0.137179 6 6 0 1.881983 1.412573 -0.119967 7 6 0 -0.655801 1.321592 -0.463906 8 6 0 -0.655801 -1.321591 -0.463909 9 1 0 1.888741 -2.500737 -0.115913 10 1 0 3.982707 -1.241612 0.347241 11 1 0 3.982707 1.241610 0.347243 12 1 0 1.888741 2.500736 -0.115909 13 1 0 -0.752661 2.257335 0.117906 14 1 0 -0.752662 -2.257335 0.117902 15 16 0 -1.693908 0.000000 0.141243 16 8 0 -2.972051 0.000001 -0.531083 17 8 0 -1.664264 -0.000001 1.586114 18 1 0 -0.895956 1.619970 -1.502308 19 1 0 -0.895956 -1.619966 -1.502312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424155 0.000000 3 C 2.440466 1.390118 0.000000 4 C 2.790855 2.408859 1.404080 0.000000 5 C 2.408859 2.790855 2.431392 1.394698 0.000000 6 C 1.390118 2.440466 2.825147 2.431392 1.404080 7 C 1.493827 2.448637 3.746238 4.273600 3.818012 8 C 2.448637 1.493827 2.562600 3.818012 4.273600 9 H 3.432455 2.158443 1.088192 2.166592 3.416089 10 H 3.880202 3.394035 2.158832 1.089501 2.156469 11 H 3.394035 3.880202 3.417019 2.156469 1.089501 12 H 2.158443 3.432455 3.913318 3.416089 2.166592 13 H 2.173430 3.339668 4.523954 4.825605 4.121877 14 H 3.339668 2.173430 2.776969 4.121877 4.825605 15 S 2.547872 2.547872 3.853647 4.807321 4.807321 16 O 3.747952 3.747952 5.072083 6.111418 6.111418 17 O 3.138653 3.138653 4.181142 4.992856 4.992856 18 H 2.171207 3.054228 4.338677 4.871114 4.382810 19 H 3.054228 2.171207 3.109795 4.382810 4.871114 6 7 8 9 10 6 C 0.000000 7 C 2.562600 0.000000 8 C 3.746238 2.643184 0.000000 9 H 3.913318 4.604996 2.825982 0.000000 10 H 3.417019 5.361318 4.709577 2.486886 0.000000 11 H 2.158832 4.709577 5.361318 4.313278 2.483222 12 H 1.088192 2.825982 4.604996 5.001473 4.313278 13 H 2.776969 1.106120 3.627203 5.447102 5.892277 14 H 4.523954 3.627203 1.106120 2.662878 4.848506 15 S 3.853647 1.786191 1.786191 4.376664 5.814464 16 O 5.072083 2.667608 2.667608 5.482093 7.119109 17 O 4.181143 2.639355 2.639355 4.666306 5.913094 18 H 3.109795 1.106789 3.128694 5.163027 5.950700 19 H 4.338677 3.128694 1.106789 3.233016 5.231190 11 12 13 14 15 11 H 0.000000 12 H 2.486886 0.000000 13 H 4.848506 2.662879 0.000000 14 H 5.892278 5.447102 4.514669 0.000000 15 S 5.814464 4.376664 2.445823 2.445823 0.000000 16 O 7.119109 5.482093 3.231475 3.231475 1.444185 17 O 5.913095 4.666307 2.842925 2.842925 1.445176 18 H 5.231190 3.233016 1.746958 4.204653 2.441780 19 H 5.950700 5.163027 4.204653 1.746958 2.441780 16 17 18 19 16 O 0.000000 17 O 2.488539 0.000000 18 H 2.806733 3.571129 0.000000 19 H 2.806733 3.571129 3.239936 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4809131 0.7111597 0.6342805 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9648512830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.948070574762E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.42D-04 Max=7.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.58D-06 Max=8.14D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.96D-08 Max=7.02D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.56D-09 Max=3.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190072 -0.000001842 0.000938974 2 6 0.000190072 0.000001840 0.000938975 3 6 0.000404802 0.000038968 -0.000145005 4 6 0.000663725 -0.000011821 -0.001388370 5 6 0.000663725 0.000011823 -0.001388368 6 6 0.000404802 -0.000038968 -0.000145005 7 6 0.000203514 0.000136766 0.001432696 8 6 0.000203514 -0.000136769 0.001432697 9 1 0.000033496 0.000003300 -0.000013487 10 1 0.000061803 0.000004177 -0.000204496 11 1 0.000061803 -0.000004177 -0.000204496 12 1 0.000033496 -0.000003300 -0.000013486 13 1 0.000026488 -0.000041444 0.000184786 14 1 0.000026488 0.000041444 0.000184786 15 16 -0.000948131 0.000000000 0.000211110 16 8 0.000794505 0.000000001 -0.002224166 17 8 -0.003084834 0.000000002 0.000097387 18 1 0.000035330 0.000092134 0.000152734 19 1 0.000035330 -0.000092135 0.000152734 ------------------------------------------------------------------- Cartesian Forces: Max 0.003084834 RMS 0.000693971 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 = 0.004916305 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 = 11.47722 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704326 0.711991 -0.340862 2 6 0 0.704326 -0.711990 -0.340863 3 6 0 1.884895 -1.412435 -0.121069 4 6 0 3.067470 -0.697360 0.126960 5 6 0 3.067470 0.697359 0.126961 6 6 0 1.884895 1.412435 -0.121067 7 6 0 -0.654240 1.322566 -0.453291 8 6 0 -0.654240 -1.322565 -0.453294 9 1 0 1.891637 -2.500607 -0.117121 10 1 0 3.989258 -1.241652 0.329588 11 1 0 3.989259 1.241650 0.329590 12 1 0 1.891637 2.500607 -0.117117 13 1 0 -0.750362 2.254620 0.134779 14 1 0 -0.750362 -2.254621 0.134775 15 16 0 -1.696409 0.000000 0.141784 16 8 0 -2.967799 0.000001 -0.543507 17 8 0 -1.681323 -0.000001 1.586868 18 1 0 -0.893085 1.628455 -1.489947 19 1 0 -0.893085 -1.628452 -1.489950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423981 0.000000 3 C 2.440335 1.390207 0.000000 4 C 2.790981 2.409050 1.404042 0.000000 5 C 2.409050 2.790981 2.431302 1.394718 0.000000 6 C 1.390207 2.440335 2.824869 2.431302 1.404042 7 C 1.493702 2.449033 3.746707 4.274098 3.818207 8 C 2.449033 1.493702 2.562354 3.818207 4.274098 9 H 3.432281 2.158453 1.088201 2.166532 3.416013 10 H 3.880335 3.394235 2.158843 1.089498 2.156505 11 H 3.394235 3.880335 3.416959 2.156505 1.089498 12 H 2.158453 3.432281 3.913050 3.416013 2.166532 13 H 2.173029 3.338132 4.522978 4.825980 4.123222 14 H 3.338133 2.173029 2.778365 4.123222 4.825980 15 S 2.550178 2.550178 3.858731 4.814673 4.814673 16 O 3.745997 3.745997 5.071693 6.112308 6.112308 17 O 3.148714 3.148713 4.198801 5.016839 5.016839 18 H 2.170720 3.057744 4.340278 4.869270 4.378050 19 H 3.057744 2.170720 3.104460 4.378050 4.869270 6 7 8 9 10 6 C 0.000000 7 C 2.562354 0.000000 8 C 3.746707 2.645132 0.000000 9 H 3.913050 4.605557 2.825294 0.000000 10 H 3.416959 5.361921 4.709727 2.486873 0.000000 11 H 2.158843 4.709727 5.361921 4.313243 2.483302 12 H 1.088201 2.825294 4.605557 5.001215 4.313243 13 H 2.778365 1.106251 3.626476 5.445714 5.892866 14 H 4.522978 3.626476 1.106251 2.665355 4.850573 15 S 3.858731 1.785893 1.785893 4.381112 5.822696 16 O 5.071693 2.666435 2.666435 5.481693 7.120719 17 O 4.198801 2.639382 2.639382 4.682163 5.939523 18 H 3.104460 1.106919 3.136912 5.166090 5.948571 19 H 4.340277 3.136912 1.106919 3.224901 5.224711 11 12 13 14 15 11 H 0.000000 12 H 2.486873 0.000000 13 H 4.850573 2.665355 0.000000 14 H 5.892866 5.445714 4.509241 0.000000 15 S 5.822696 4.381112 2.445070 2.445070 0.000000 16 O 7.120719 5.481693 3.234256 3.234256 1.444318 17 O 5.939524 4.682163 2.838762 2.838762 1.445163 18 H 5.224711 3.224901 1.747050 4.211694 2.441258 19 H 5.948571 5.166090 4.211694 1.747050 2.441258 16 17 18 19 16 O 0.000000 17 O 2.488679 0.000000 18 H 2.802151 3.569311 0.000000 19 H 2.802151 3.569311 3.256908 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4834258 0.7095324 0.6326962 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8738204562 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.951581218588E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.43D-04 Max=7.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.83D-05 Max=4.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.56D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.93D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000184190 -0.000001448 0.000903426 2 6 0.000184190 0.000001446 0.000903424 3 6 0.000384303 0.000038142 -0.000144358 4 6 0.000623069 -0.000011822 -0.001341825 5 6 0.000623069 0.000011824 -0.001341826 6 6 0.000384303 -0.000038142 -0.000144357 7 6 0.000196442 0.000132554 0.001396558 8 6 0.000196442 -0.000132557 0.001396559 9 1 0.000031764 0.000003234 -0.000013442 10 1 0.000057127 0.000004134 -0.000197260 11 1 0.000057127 -0.000004133 -0.000197261 12 1 0.000031764 -0.000003234 -0.000013442 13 1 0.000025949 -0.000041963 0.000180006 14 1 0.000025949 0.000041963 0.000180006 15 16 -0.000897961 0.000000000 0.000207461 16 8 0.000807781 0.000000001 -0.002142782 17 8 -0.002982966 0.000000002 0.000068094 18 1 0.000033729 0.000089767 0.000150510 19 1 0.000033729 -0.000089767 0.000150510 ------------------------------------------------------------------- Cartesian Forces: Max 0.002982966 RMS 0.000670784 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.005124360 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.72153 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.705585 0.711903 -0.334009 2 6 0 0.705585 -0.711903 -0.334010 3 6 0 1.887750 -1.412297 -0.122199 4 6 0 3.072235 -0.697371 0.116750 5 6 0 3.072235 0.697370 0.116751 6 6 0 1.887751 1.412297 -0.122196 7 6 0 -0.652680 1.323540 -0.442595 8 6 0 -0.652681 -1.323539 -0.442598 9 1 0 1.894474 -2.500479 -0.118364 10 1 0 3.995600 -1.241691 0.311980 11 1 0 3.995600 1.241689 0.311982 12 1 0 1.894475 2.500479 -0.118360 13 1 0 -0.748037 2.251800 0.151811 14 1 0 -0.748037 -2.251800 0.151807 15 16 0 -1.698851 0.000000 0.142332 16 8 0 -2.963335 0.000001 -0.555891 17 8 0 -1.698376 -0.000001 1.587487 18 1 0 -0.890266 1.637030 -1.477404 19 1 0 -0.890267 -1.637027 -1.477407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423806 0.000000 3 C 2.440206 1.390299 0.000000 4 C 2.791105 2.409238 1.404001 0.000000 5 C 2.409238 2.791105 2.431213 1.394741 0.000000 6 C 1.390299 2.440206 2.824594 2.431213 1.404001 7 C 1.493578 2.449429 3.747165 4.274569 3.818371 8 C 2.449429 1.493578 2.562094 3.818371 4.274569 9 H 3.432108 2.158464 1.088210 2.166472 3.415939 10 H 3.880467 3.394433 2.158853 1.089495 2.156542 11 H 3.394433 3.880467 3.416897 2.156542 1.089495 12 H 2.158464 3.432108 3.912784 3.415939 2.166472 13 H 2.172630 3.336551 4.521954 4.826315 4.124556 14 H 3.336551 2.172630 2.779788 4.124556 4.826315 15 S 2.552454 2.552454 3.863712 4.821851 4.821851 16 O 3.743929 3.743929 5.071065 6.112845 6.112845 17 O 3.158795 3.158795 4.216386 5.040647 5.040648 18 H 2.170243 3.061303 4.341930 4.867461 4.373295 19 H 3.061303 2.170243 3.099108 4.373295 4.867461 6 7 8 9 10 6 C 0.000000 7 C 2.562094 0.000000 8 C 3.747165 2.647078 0.000000 9 H 3.912784 4.606110 2.824591 0.000000 10 H 3.416897 5.362490 4.709840 2.486860 0.000000 11 H 2.158853 4.709840 5.362490 4.313207 2.483380 12 H 1.088210 2.824591 4.606110 5.000959 4.313207 13 H 2.779788 1.106381 3.625667 5.444265 5.893405 14 H 4.521954 3.625667 1.106381 2.667902 4.852635 15 S 3.863712 1.785601 1.785601 4.385470 5.830724 16 O 5.071065 2.665279 2.665279 5.481071 7.121921 17 O 4.216386 2.639408 2.639408 4.697967 5.965742 18 H 3.099108 1.107047 3.145193 5.169212 5.946479 19 H 4.341930 3.145193 1.107047 3.216726 5.218226 11 12 13 14 15 11 H 0.000000 12 H 2.486860 0.000000 13 H 4.852635 2.667902 0.000000 14 H 5.893405 5.444265 4.503601 0.000000 15 S 5.830724 4.385470 2.444328 2.444328 0.000000 16 O 7.121921 5.481071 3.237126 3.237126 1.444449 17 O 5.965742 4.697967 2.834594 2.834594 1.445155 18 H 5.218226 3.216726 1.747144 4.218715 2.440742 19 H 5.946479 5.169212 4.218715 1.747144 2.440742 16 17 18 19 16 O 0.000000 17 O 2.488812 0.000000 18 H 2.797618 3.567418 0.000000 19 H 2.797618 3.567418 3.274057 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4858465 0.7079450 0.6311519 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7848593392 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.954976044731E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.45D-04 Max=7.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.82D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.54D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.90D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000178236 -0.000001094 0.000868858 2 6 0.000178236 0.000001092 0.000868860 3 6 0.000364430 0.000037325 -0.000143286 4 6 0.000584063 -0.000011863 -0.001296144 5 6 0.000584062 0.000011865 -0.001296140 6 6 0.000364430 -0.000037325 -0.000143286 7 6 0.000189426 0.000128300 0.001360305 8 6 0.000189426 -0.000128302 0.001360306 9 1 0.000030080 0.000003168 -0.000013348 10 1 0.000052664 0.000004093 -0.000190193 11 1 0.000052663 -0.000004092 -0.000190192 12 1 0.000030080 -0.000003168 -0.000013348 13 1 0.000025388 -0.000042446 0.000175160 14 1 0.000025388 0.000042445 0.000175160 15 16 -0.000849715 0.000000000 0.000203374 16 8 0.000818818 0.000000001 -0.002062562 17 8 -0.002882073 0.000000002 0.000040017 18 1 0.000032200 0.000087338 0.000148230 19 1 0.000032200 -0.000087339 0.000148230 ------------------------------------------------------------------- Cartesian Forces: Max 0.002882073 RMS 0.000647999 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005346045 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 = 11.96583 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.706842 0.711816 -0.327190 2 6 0 0.706842 -0.711816 -0.327191 3 6 0 1.890548 -1.412161 -0.123357 4 6 0 3.076861 -0.697383 0.106548 5 6 0 3.076861 0.697382 0.106549 6 6 0 1.890549 1.412160 -0.123355 7 6 0 -0.651122 1.324511 -0.431819 8 6 0 -0.651122 -1.324510 -0.431822 9 1 0 1.897252 -2.500353 -0.119640 10 1 0 4.001733 -1.241729 0.294415 11 1 0 4.001733 1.241727 0.294417 12 1 0 1.897253 2.500352 -0.119636 13 1 0 -0.745689 2.248872 0.168998 14 1 0 -0.745689 -2.248872 0.168994 15 16 0 -1.701233 0.000000 0.142887 16 8 0 -2.958658 0.000001 -0.568230 17 8 0 -1.715421 -0.000001 1.587967 18 1 0 -0.887499 1.645690 -1.464681 19 1 0 -0.887499 -1.645687 -1.464684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423631 0.000000 3 C 2.440079 1.390393 0.000000 4 C 2.791229 2.409425 1.403959 0.000000 5 C 2.409425 2.791229 2.431124 1.394766 0.000000 6 C 1.390393 2.440079 2.824321 2.431124 1.403959 7 C 1.493455 2.449824 3.747614 4.275015 3.818506 8 C 2.449824 1.493455 2.561820 3.818506 4.275015 9 H 3.431935 2.158476 1.088219 2.166411 3.415867 10 H 3.880597 3.394629 2.158861 1.089493 2.156579 11 H 3.394629 3.880597 3.416835 2.156579 1.089493 12 H 2.158476 3.431935 3.912521 3.415867 2.166411 13 H 2.172231 3.334924 4.520882 4.826614 4.125882 14 H 3.334924 2.172231 2.781241 4.125882 4.826614 15 S 2.554698 2.554698 3.868589 4.828855 4.828855 16 O 3.741747 3.741747 5.070198 6.113031 6.113031 17 O 3.168891 3.168891 4.233892 5.064277 5.064278 18 H 2.169777 3.064904 4.343633 4.865686 4.368547 19 H 3.064904 2.169777 3.093742 4.368547 4.865686 6 7 8 9 10 6 C 0.000000 7 C 2.561820 0.000000 8 C 3.747614 2.649022 0.000000 9 H 3.912521 4.606653 2.823876 0.000000 10 H 3.416835 5.363027 4.709918 2.486848 0.000000 11 H 2.158861 4.709918 5.363027 4.313171 2.483456 12 H 1.088219 2.823876 4.606653 5.000705 4.313171 13 H 2.781241 1.106511 3.624774 5.442755 5.893898 14 H 4.520882 3.624774 1.106511 2.670522 4.854697 15 S 3.868589 1.785315 1.785315 4.389736 5.838551 16 O 5.070198 2.664143 2.664143 5.480224 7.122716 17 O 4.233892 2.639432 2.639432 4.713712 5.991745 18 H 3.093742 1.107174 3.153532 5.172393 5.944425 19 H 4.343633 3.153532 1.107174 3.208495 5.211737 11 12 13 14 15 11 H 0.000000 12 H 2.486848 0.000000 13 H 4.854697 2.670522 0.000000 14 H 5.893898 5.442755 4.497744 0.000000 15 S 5.838551 4.389736 2.443598 2.443598 0.000000 16 O 7.122716 5.480224 3.240086 3.240086 1.444577 17 O 5.991745 4.713712 2.830421 2.830421 1.445149 18 H 5.211737 3.208495 1.747240 4.225709 2.440232 19 H 5.944425 5.172392 4.225709 1.747240 2.440232 16 17 18 19 16 O 0.000000 17 O 2.488940 0.000000 18 H 2.793137 3.565447 0.000000 19 H 2.793137 3.565447 3.291377 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4881776 0.7063975 0.6296473 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6979750583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.958256998298E-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 0.000172317 -0.000000619 0.000835240 2 6 0.000172318 0.000000617 0.000835237 3 6 0.000345014 0.000036515 -0.000141894 4 6 0.000546744 -0.000011787 -0.001251271 5 6 0.000546745 0.000011789 -0.001251274 6 6 0.000345013 -0.000036514 -0.000141892 7 6 0.000182469 0.000123991 0.001323983 8 6 0.000182469 -0.000123993 0.001323984 9 1 0.000028445 0.000003104 -0.000013213 10 1 0.000048404 0.000004054 -0.000183283 11 1 0.000048404 -0.000004054 -0.000183284 12 1 0.000028445 -0.000003104 -0.000013213 13 1 0.000024811 -0.000042894 0.000170256 14 1 0.000024811 0.000042893 0.000170256 15 16 -0.000803331 0.000000000 0.000198938 16 8 0.000827725 0.000000001 -0.001983555 17 8 -0.002782274 0.000000001 0.000013184 18 1 0.000030737 0.000084859 0.000145900 19 1 0.000030737 -0.000084860 0.000145900 ------------------------------------------------------------------- Cartesian Forces: Max 0.002782274 RMS 0.000625619 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 = 0.005583047 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 = 12.21013 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.708096 0.711729 -0.320405 2 6 0 0.708095 -0.711728 -0.320406 3 6 0 1.893287 -1.412026 -0.124542 4 6 0 3.081346 -0.697396 0.096355 5 6 0 3.081346 0.697395 0.096356 6 6 0 1.893288 1.412026 -0.124540 7 6 0 -0.649565 1.325480 -0.420964 8 6 0 -0.649566 -1.325479 -0.420967 9 1 0 1.899969 -2.500227 -0.120945 10 1 0 4.007660 -1.241766 0.276892 11 1 0 4.007660 1.241765 0.276894 12 1 0 1.899969 2.500227 -0.120941 13 1 0 -0.743318 2.245832 0.186337 14 1 0 -0.743319 -2.245832 0.186333 15 16 0 -1.703557 0.000000 0.143448 16 8 0 -2.953769 0.000001 -0.580523 17 8 0 -1.732453 -0.000001 1.588306 18 1 0 -0.884782 1.654432 -1.451778 19 1 0 -0.884783 -1.654429 -1.451781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423457 0.000000 3 C 2.439954 1.390489 0.000000 4 C 2.791351 2.409609 1.403914 0.000000 5 C 2.409609 2.791351 2.431036 1.394792 0.000000 6 C 1.390489 2.439954 2.824051 2.431036 1.403914 7 C 1.493334 2.450219 3.748054 4.275436 3.818614 8 C 2.450219 1.493334 2.561535 3.818614 4.275436 9 H 3.431764 2.158489 1.088228 2.166350 3.415796 10 H 3.880725 3.394824 2.158867 1.089490 2.156617 11 H 3.394824 3.880725 3.416771 2.156617 1.089490 12 H 2.158489 3.431764 3.912260 3.415796 2.166350 13 H 2.171834 3.333250 4.519763 4.826878 4.127204 14 H 3.333250 2.171834 2.782727 4.127204 4.826878 15 S 2.556909 2.556909 3.873361 4.835688 4.835688 16 O 3.739448 3.739448 5.069092 6.112867 6.112867 17 O 3.178996 3.178996 4.251312 5.087724 5.087725 18 H 2.169321 3.068546 4.345387 4.863948 4.363807 19 H 3.068546 2.169321 3.088364 4.363807 4.863947 6 7 8 9 10 6 C 0.000000 7 C 2.561535 0.000000 8 C 3.748054 2.650960 0.000000 9 H 3.912260 4.607187 2.823149 0.000000 10 H 3.416771 5.363535 4.709964 2.486837 0.000000 11 H 2.158867 4.709964 5.363535 4.313136 2.483531 12 H 1.088228 2.823149 4.607187 5.000454 4.313136 13 H 2.782727 1.106640 3.623793 5.441183 5.894348 14 H 4.519763 3.623793 1.106640 2.673220 4.856763 15 S 3.873361 1.785037 1.785037 4.393909 5.846177 16 O 5.069092 2.663026 2.663026 5.479153 7.123106 17 O 4.251312 2.639453 2.639453 4.729393 6.017531 18 H 3.088364 1.107299 3.161925 5.175630 5.942411 19 H 4.345387 3.161925 1.107299 3.200209 5.205247 11 12 13 14 15 11 H 0.000000 12 H 2.486837 0.000000 13 H 4.856763 2.673220 0.000000 14 H 5.894348 5.441183 4.491665 0.000000 15 S 5.846177 4.393909 2.442879 2.442879 0.000000 16 O 7.123106 5.479153 3.243135 3.243135 1.444702 17 O 6.017531 4.729393 2.826247 2.826247 1.445147 18 H 5.205247 3.200209 1.747337 4.232668 2.439729 19 H 5.942411 5.175630 4.232668 1.747337 2.439729 16 17 18 19 16 O 0.000000 17 O 2.489062 0.000000 18 H 2.788716 3.563398 0.000000 19 H 2.788716 3.563398 3.308861 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4904213 0.7048897 0.6281820 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6131740689 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.961426026694E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.47D-04 Max=8.08D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.80D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.49D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.55D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.84D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.51D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000166372 -0.000000177 0.000802498 2 6 0.000166372 0.000000175 0.000802502 3 6 0.000326227 0.000035714 -0.000140194 4 6 0.000510983 -0.000011743 -0.001207221 5 6 0.000510982 0.000011745 -0.001207215 6 6 0.000326227 -0.000035714 -0.000140194 7 6 0.000175585 0.000119650 0.001287633 8 6 0.000175585 -0.000119652 0.001287633 9 1 0.000026859 0.000003039 -0.000013043 10 1 0.000044342 0.000004017 -0.000176524 11 1 0.000044342 -0.000004016 -0.000176522 12 1 0.000026859 -0.000003039 -0.000013043 13 1 0.000024218 -0.000043303 0.000165301 14 1 0.000024218 0.000043303 0.000165302 15 16 -0.000758758 0.000000000 0.000194227 16 8 0.000834579 0.000000001 -0.001905825 17 8 -0.002683667 0.000000002 -0.000012357 18 1 0.000029337 0.000082331 0.000143522 19 1 0.000029337 -0.000082331 0.000143522 ------------------------------------------------------------------- Cartesian Forces: Max 0.002683667 RMS 0.000603645 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005835923 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 = 12.45444 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.709345 0.711642 -0.313653 2 6 0 0.709345 -0.711642 -0.313654 3 6 0 1.895967 -1.411892 -0.125754 4 6 0 3.085693 -0.697410 0.086170 5 6 0 3.085693 0.697409 0.086171 6 6 0 1.895967 1.411892 -0.125752 7 6 0 -0.648011 1.326446 -0.410032 8 6 0 -0.648012 -1.326445 -0.410035 9 1 0 1.902623 -2.500103 -0.122278 10 1 0 4.013382 -1.241802 0.259411 11 1 0 4.013383 1.241801 0.259413 12 1 0 1.902624 2.500103 -0.122274 13 1 0 -0.740927 2.242679 0.203823 14 1 0 -0.740927 -2.242680 0.203819 15 16 0 -1.705821 0.000000 0.144013 16 8 0 -2.948670 0.000001 -0.592765 17 8 0 -1.749468 -0.000001 1.588503 18 1 0 -0.882115 1.663252 -1.438693 19 1 0 -0.882115 -1.663249 -1.438697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423284 0.000000 3 C 2.439831 1.390586 0.000000 4 C 2.791472 2.409791 1.403868 0.000000 5 C 2.409791 2.791472 2.430949 1.394819 0.000000 6 C 1.390586 2.439831 2.823784 2.430949 1.403868 7 C 1.493214 2.450613 3.748484 4.275834 3.818698 8 C 2.450613 1.493214 2.561238 3.818698 4.275834 9 H 3.431595 2.158502 1.088237 2.166288 3.415727 10 H 3.880852 3.395016 2.158873 1.089488 2.156655 11 H 3.395016 3.880852 3.416708 2.156655 1.089488 12 H 2.158502 3.431595 3.912002 3.415727 2.166288 13 H 2.171438 3.331529 4.518597 4.827109 4.128525 14 H 3.331529 2.171438 2.784248 4.128525 4.827109 15 S 2.559086 2.559086 3.878026 4.842348 4.842348 16 O 3.737032 3.737032 5.067745 6.112353 6.112353 17 O 3.189105 3.189105 4.268642 5.110984 5.110985 18 H 2.168876 3.072227 4.347190 4.862246 4.359078 19 H 3.072227 2.168876 3.082976 4.359078 4.862246 6 7 8 9 10 6 C 0.000000 7 C 2.561238 0.000000 8 C 3.748484 2.652890 0.000000 9 H 3.912002 4.607712 2.822413 0.000000 10 H 3.416708 5.364013 4.709980 2.486827 0.000000 11 H 2.158873 4.709980 5.364013 4.313101 2.483603 12 H 1.088237 2.822413 4.607712 5.000206 4.313101 13 H 2.784248 1.106768 3.622720 5.439548 5.894757 14 H 4.518597 3.622720 1.106768 2.675998 4.858838 15 S 3.878026 1.784765 1.784765 4.397988 5.853604 16 O 5.067745 2.661931 2.661931 5.477858 7.123092 17 O 4.268642 2.639472 2.639472 4.745003 6.043095 18 H 3.082975 1.107424 3.170368 5.178923 5.940437 19 H 4.347190 3.170368 1.107424 3.191873 5.198758 11 12 13 14 15 11 H 0.000000 12 H 2.486827 0.000000 13 H 4.858838 2.675998 0.000000 14 H 5.894757 5.439548 4.485359 0.000000 15 S 5.853604 4.397988 2.442173 2.442173 0.000000 16 O 7.123092 5.477858 3.246273 3.246273 1.444824 17 O 6.043095 4.745003 2.822076 2.822076 1.445149 18 H 5.198758 3.191873 1.747435 4.239586 2.439233 19 H 5.940437 5.178923 4.239586 1.747435 2.439233 16 17 18 19 16 O 0.000000 17 O 2.489179 0.000000 18 H 2.784358 3.561268 0.000000 19 H 2.784358 3.561268 3.326502 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4925795 0.7034216 0.6267558 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5304615989 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.964485078104E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.48D-04 Max=8.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.79D-05 Max=4.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.47D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.82D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.81D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000160439 0.000000278 0.000770617 2 6 0.000160440 -0.000000280 0.000770612 3 6 0.000308023 0.000034922 -0.000138242 4 6 0.000476759 -0.000011684 -0.001163957 5 6 0.000476760 0.000011686 -0.001163962 6 6 0.000308022 -0.000034922 -0.000138239 7 6 0.000168782 0.000115284 0.001251288 8 6 0.000168782 -0.000115287 0.001251289 9 1 0.000025325 0.000002976 -0.000012844 10 1 0.000040471 0.000003981 -0.000169908 11 1 0.000040472 -0.000003980 -0.000169910 12 1 0.000025325 -0.000002976 -0.000012844 13 1 0.000023614 -0.000043675 0.000160302 14 1 0.000023614 0.000043674 0.000160302 15 16 -0.000715951 0.000000001 0.000189299 16 8 0.000839463 0.000000001 -0.001829417 17 8 -0.002586334 0.000000001 -0.000036586 18 1 0.000027998 0.000079758 0.000141099 19 1 0.000027998 -0.000079759 0.000141099 ------------------------------------------------------------------- Cartesian Forces: Max 0.002586334 RMS 0.000582079 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006105942 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 = 12.69874 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.710589 0.711556 -0.306933 2 6 0 0.710589 -0.711555 -0.306934 3 6 0 1.898585 -1.411760 -0.126991 4 6 0 3.089900 -0.697424 0.075994 5 6 0 3.089900 0.697424 0.075995 6 6 0 1.898586 1.411760 -0.126988 7 6 0 -0.646460 1.327406 -0.399024 8 6 0 -0.646460 -1.327405 -0.399027 9 1 0 1.905215 -2.499980 -0.123638 10 1 0 4.018901 -1.241838 0.241971 11 1 0 4.018902 1.241836 0.241973 12 1 0 1.905216 2.499980 -0.123634 13 1 0 -0.738515 2.239411 0.221452 14 1 0 -0.738516 -2.239411 0.221448 15 16 0 -1.708026 0.000000 0.144583 16 8 0 -2.943360 0.000001 -0.604956 17 8 0 -1.766463 -0.000001 1.588554 18 1 0 -0.879496 1.672148 -1.425429 19 1 0 -0.879497 -1.672145 -1.425432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423111 0.000000 3 C 2.439710 1.390684 0.000000 4 C 2.791591 2.409970 1.403820 0.000000 5 C 2.409970 2.791591 2.430862 1.394848 0.000000 6 C 1.390684 2.439710 2.823521 2.430862 1.403820 7 C 1.493096 2.451005 3.748905 4.276209 3.818758 8 C 2.451005 1.493096 2.560933 3.818758 4.276209 9 H 3.431427 2.158517 1.088245 2.166227 3.415659 10 H 3.880976 3.395207 2.158876 1.089485 2.156693 11 H 3.395207 3.880976 3.416643 2.156693 1.089485 12 H 2.158517 3.431427 3.911748 3.415659 2.166227 13 H 2.171045 3.329759 4.517385 4.827310 4.129849 14 H 3.329760 2.171045 2.785807 4.129849 4.827310 15 S 2.561226 2.561226 3.882585 4.848835 4.848835 16 O 3.734497 3.734497 5.066158 6.111491 6.111491 17 O 3.199214 3.199214 4.285877 5.134053 5.134053 18 H 2.168442 3.075946 4.349042 4.860581 4.354362 19 H 3.075946 2.168442 3.077578 4.354362 4.860581 6 7 8 9 10 6 C 0.000000 7 C 2.560933 0.000000 8 C 3.748905 2.654811 0.000000 9 H 3.911748 4.608229 2.821670 0.000000 10 H 3.416643 5.364465 4.709968 2.486818 0.000000 11 H 2.158876 4.709968 5.364465 4.313066 2.483674 12 H 1.088245 2.821670 4.608229 4.999961 4.313066 13 H 2.785807 1.106896 3.621553 5.437852 5.895128 14 H 4.517385 3.621553 1.106896 2.678861 4.860925 15 S 3.882585 1.784499 1.784499 4.401972 5.860832 16 O 5.066158 2.660857 2.660857 5.476336 7.122677 17 O 4.285877 2.639486 2.639486 4.760538 6.068434 18 H 3.077578 1.107546 3.178855 5.182271 5.938504 19 H 4.349042 3.178855 1.107546 3.183489 5.192273 11 12 13 14 15 11 H 0.000000 12 H 2.486818 0.000000 13 H 4.860925 2.678861 0.000000 14 H 5.895128 5.437852 4.478822 0.000000 15 S 5.860832 4.401972 2.441480 2.441480 0.000000 16 O 7.122677 5.476336 3.249500 3.249500 1.444942 17 O 6.068434 4.760538 2.817909 2.817909 1.445154 18 H 5.192273 3.183489 1.747535 4.246454 2.438745 19 H 5.938504 5.182271 4.246454 1.747535 2.438745 16 17 18 19 16 O 0.000000 17 O 2.489291 0.000000 18 H 2.780069 3.559057 0.000000 19 H 2.780069 3.559057 3.344292 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4946541 0.7019929 0.6253685 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4498421375 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.967436099766E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.50D-04 Max=8.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.78D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.44D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.78D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154530 0.000000738 0.000739552 2 6 0.000154530 -0.000000740 0.000739558 3 6 0.000290408 0.000034142 -0.000136064 4 6 0.000444032 -0.000011619 -0.001121491 5 6 0.000444030 0.000011621 -0.001121483 6 6 0.000290408 -0.000034142 -0.000136065 7 6 0.000162067 0.000110905 0.001214983 8 6 0.000162067 -0.000110908 0.001214983 9 1 0.000023841 0.000002914 -0.000012622 10 1 0.000036788 0.000003946 -0.000163437 11 1 0.000036787 -0.000003945 -0.000163435 12 1 0.000023841 -0.000002914 -0.000012621 13 1 0.000023000 -0.000044006 0.000155265 14 1 0.000023000 0.000044006 0.000155265 15 16 -0.000674864 0.000000000 0.000184199 16 8 0.000842449 0.000000001 -0.001754370 17 8 -0.002490345 0.000000002 -0.000059487 18 1 0.000026716 0.000077146 0.000138635 19 1 0.000026716 -0.000077146 0.000138635 ------------------------------------------------------------------- Cartesian Forces: Max 0.002490345 RMS 0.000560921 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006394158 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 = 12.94305 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711827 0.711470 -0.300245 2 6 0 0.711827 -0.711470 -0.300246 3 6 0 1.901143 -1.411630 -0.128252 4 6 0 3.093969 -0.697439 0.065827 5 6 0 3.093969 0.697439 0.065828 6 6 0 1.901143 1.411630 -0.128250 7 6 0 -0.644912 1.328360 -0.387942 8 6 0 -0.644912 -1.328359 -0.387944 9 1 0 1.907744 -2.499859 -0.125023 10 1 0 4.024219 -1.241872 0.224573 11 1 0 4.024219 1.241871 0.224575 12 1 0 1.907744 2.499859 -0.125018 13 1 0 -0.736085 2.236025 0.239220 14 1 0 -0.736085 -2.236025 0.239216 15 16 0 -1.710173 0.000000 0.145156 16 8 0 -2.937840 0.000001 -0.617091 17 8 0 -1.783435 -0.000001 1.588459 18 1 0 -0.876925 1.681114 -1.411983 19 1 0 -0.876926 -1.681111 -1.411986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422940 0.000000 3 C 2.439592 1.390783 0.000000 4 C 2.791708 2.410147 1.403770 0.000000 5 C 2.410147 2.791708 2.430777 1.394878 0.000000 6 C 1.390783 2.439592 2.823261 2.430777 1.403770 7 C 1.492979 2.451395 3.749317 4.276564 3.818796 8 C 2.451395 1.492979 2.560619 3.818796 4.276564 9 H 3.431262 2.158531 1.088254 2.166165 3.415592 10 H 3.881098 3.395394 2.158879 1.089483 2.156732 11 H 3.395394 3.881098 3.416579 2.156732 1.089483 12 H 2.158531 3.431262 3.911497 3.415592 2.166165 13 H 2.170654 3.327942 4.516126 4.827483 4.131177 14 H 3.327942 2.170654 2.787405 4.131177 4.827483 15 S 2.563329 2.563329 3.887036 4.855151 4.855151 16 O 3.731843 3.731843 5.064328 6.110280 6.110280 17 O 3.209319 3.209319 4.303011 5.156927 5.156927 18 H 2.168019 3.079700 4.350942 4.858955 4.349661 19 H 3.079700 2.168019 3.072175 4.349661 4.858955 6 7 8 9 10 6 C 0.000000 7 C 2.560619 0.000000 8 C 3.749317 2.656720 0.000000 9 H 3.911497 4.608735 2.820920 0.000000 10 H 3.416579 5.364891 4.709930 2.486809 0.000000 11 H 2.158879 4.709930 5.364891 4.313031 2.483743 12 H 1.088254 2.820920 4.608735 4.999719 4.313031 13 H 2.787405 1.107022 3.620287 5.436092 5.895462 14 H 4.516126 3.620288 1.107022 2.681811 4.863029 15 S 3.887036 1.784241 1.784241 4.405861 5.867862 16 O 5.064328 2.659806 2.659806 5.474588 7.121862 17 O 4.303011 2.639496 2.639496 4.775993 6.093544 18 H 3.072175 1.107667 3.187384 5.185671 5.936614 19 H 4.350942 3.187384 1.107667 3.175060 5.185796 11 12 13 14 15 11 H 0.000000 12 H 2.486809 0.000000 13 H 4.863029 2.681811 0.000000 14 H 5.895462 5.436092 4.472050 0.000000 15 S 5.867862 4.405861 2.440799 2.440799 0.000000 16 O 7.121862 5.474588 3.252814 3.252814 1.445057 17 O 6.093544 4.775993 2.813752 2.813752 1.445161 18 H 5.185796 3.175060 1.747636 4.253266 2.438263 19 H 5.936614 5.185671 4.253266 1.747636 2.438263 16 17 18 19 16 O 0.000000 17 O 2.489399 0.000000 18 H 2.775854 3.556763 0.000000 19 H 2.775854 3.556763 3.362225 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4966469 0.7006036 0.6240198 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3713194827 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.970281035752E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.51D-04 Max=8.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.77D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.42D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.59D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.75D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.19D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.49D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000148658 0.000001203 0.000709302 2 6 0.000148659 -0.000001205 0.000709296 3 6 0.000273379 0.000033371 -0.000133694 4 6 0.000412760 -0.000011542 -0.001079793 5 6 0.000412761 0.000011544 -0.001079799 6 6 0.000273378 -0.000033371 -0.000133690 7 6 0.000155446 0.000106522 0.001178747 8 6 0.000155447 -0.000106525 0.001178747 9 1 0.000022409 0.000002852 -0.000012379 10 1 0.000033282 0.000003912 -0.000157101 11 1 0.000033283 -0.000003912 -0.000157103 12 1 0.000022409 -0.000002852 -0.000012379 13 1 0.000022378 -0.000044296 0.000150196 14 1 0.000022378 0.000044296 0.000150196 15 16 -0.000635458 0.000000001 0.000178966 16 8 0.000843610 0.000000001 -0.001680720 17 8 -0.002395757 0.000000001 -0.000081055 18 1 0.000025489 0.000074498 0.000136131 19 1 0.000025488 -0.000074498 0.000136131 ------------------------------------------------------------------- Cartesian Forces: Max 0.002395757 RMS 0.000540170 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006701914 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 = 13.18735 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.713058 0.711385 -0.293588 2 6 0 0.713058 -0.711385 -0.293589 3 6 0 1.903637 -1.411502 -0.129537 4 6 0 3.097900 -0.697455 0.055669 5 6 0 3.097900 0.697454 0.055671 6 6 0 1.903638 1.411502 -0.129534 7 6 0 -0.643367 1.329308 -0.376786 8 6 0 -0.643368 -1.329307 -0.376788 9 1 0 1.910207 -2.499740 -0.126431 10 1 0 4.029336 -1.241906 0.207216 11 1 0 4.029337 1.241905 0.207218 12 1 0 1.910208 2.499740 -0.126427 13 1 0 -0.733636 2.232518 0.257122 14 1 0 -0.733636 -2.232518 0.257118 15 16 0 -1.712260 0.000000 0.145733 16 8 0 -2.932111 0.000001 -0.629169 17 8 0 -1.800379 -0.000001 1.588217 18 1 0 -0.874402 1.690148 -1.398357 19 1 0 -0.874403 -1.690145 -1.398360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422770 0.000000 3 C 2.439476 1.390883 0.000000 4 C 2.791824 2.410321 1.403719 0.000000 5 C 2.410321 2.791824 2.430692 1.394909 0.000000 6 C 1.390883 2.439476 2.823004 2.430692 1.403719 7 C 1.492863 2.451782 3.749720 4.276899 3.818814 8 C 2.451782 1.492863 2.560298 3.818814 4.276899 9 H 3.431098 2.158547 1.088262 2.166104 3.415527 10 H 3.881218 3.395580 2.158880 1.089480 2.156770 11 H 3.395580 3.881218 3.416514 2.156770 1.089480 12 H 2.158547 3.431098 3.911249 3.415527 2.166104 13 H 2.170265 3.326074 4.514820 4.827628 4.132514 14 H 3.326074 2.170265 2.789047 4.132514 4.827628 15 S 2.565393 2.565393 3.891378 4.861295 4.861295 16 O 3.729067 3.729067 5.062256 6.108722 6.108722 17 O 3.219414 3.219414 4.320040 5.179602 5.179602 18 H 2.167607 3.083488 4.352889 4.857368 4.344977 19 H 3.083488 2.167607 3.066767 4.344977 4.857368 6 7 8 9 10 6 C 0.000000 7 C 2.560298 0.000000 8 C 3.749721 2.658615 0.000000 9 H 3.911249 4.609233 2.820166 0.000000 10 H 3.416514 5.365292 4.709869 2.486801 0.000000 11 H 2.158880 4.709869 5.365292 4.312997 2.483811 12 H 1.088262 2.820166 4.609233 4.999480 4.312997 13 H 2.789047 1.107148 3.618921 5.434270 5.895763 14 H 4.514820 3.618921 1.107148 2.684851 4.865153 15 S 3.891378 1.783989 1.783989 4.409653 5.874695 16 O 5.062256 2.658778 2.658778 5.472613 7.120648 17 O 4.320040 2.639502 2.639502 4.791363 6.118421 18 H 3.066767 1.107786 3.195948 5.189124 5.934767 19 H 4.352889 3.195948 1.107786 3.166591 5.179329 11 12 13 14 15 11 H 0.000000 12 H 2.486801 0.000000 13 H 4.865153 2.684851 0.000000 14 H 5.895763 5.434270 4.465036 0.000000 15 S 5.874695 4.409653 2.440133 2.440133 0.000000 16 O 7.120648 5.472613 3.256215 3.256215 1.445168 17 O 6.118421 4.791363 2.809608 2.809608 1.445172 18 H 5.179329 3.166591 1.747739 4.260014 2.437790 19 H 5.934767 5.189124 4.260014 1.747739 2.437790 16 17 18 19 16 O 0.000000 17 O 2.489501 0.000000 18 H 2.771717 3.554386 0.000000 19 H 2.771717 3.554386 3.380293 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4985597 0.6992535 0.6227096 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2948973875 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.973021824903E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.52D-04 Max=8.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.76D-05 Max=4.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.39D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.60D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.72D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.48D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000142847 0.000001693 0.000679825 2 6 0.000142847 -0.000001694 0.000679829 3 6 0.000256908 0.000032608 -0.000131148 4 6 0.000382924 -0.000011430 -0.001038886 5 6 0.000382923 0.000011432 -0.001038877 6 6 0.000256908 -0.000032608 -0.000131150 7 6 0.000148930 0.000102147 0.001142610 8 6 0.000148929 -0.000102150 0.001142610 9 1 0.000021027 0.000002792 -0.000012118 10 1 0.000029959 0.000003877 -0.000150905 11 1 0.000029959 -0.000003877 -0.000150903 12 1 0.000021027 -0.000002792 -0.000012117 13 1 0.000021749 -0.000044544 0.000145100 14 1 0.000021749 0.000044544 0.000145100 15 16 -0.000597729 0.000000000 0.000173619 16 8 0.000843029 0.000000001 -0.001608484 17 8 -0.002302618 0.000000002 -0.000101284 18 1 0.000024316 0.000071819 0.000133589 19 1 0.000024316 -0.000071820 0.000133589 ------------------------------------------------------------------- Cartesian Forces: Max 0.002302618 RMS 0.000519827 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 = 0.007030353 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 = 13.43166 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.714281 0.711301 -0.286962 2 6 0 0.714281 -0.711300 -0.286963 3 6 0 1.906069 -1.411376 -0.130844 4 6 0 3.101693 -0.697471 0.045522 5 6 0 3.101693 0.697470 0.045523 6 6 0 1.906069 1.411376 -0.130842 7 6 0 -0.641827 1.330247 -0.365558 8 6 0 -0.641827 -1.330246 -0.365560 9 1 0 1.912605 -2.499623 -0.127863 10 1 0 4.034255 -1.241939 0.189901 11 1 0 4.034255 1.241937 0.189903 12 1 0 1.912606 2.499623 -0.127858 13 1 0 -0.731170 2.228889 0.275155 14 1 0 -0.731171 -2.228889 0.275151 15 16 0 -1.714288 0.000000 0.146313 16 8 0 -2.926174 0.000001 -0.641186 17 8 0 -1.817293 -0.000001 1.587824 18 1 0 -0.871925 1.699245 -1.384550 19 1 0 -0.871926 -1.699242 -1.384553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422601 0.000000 3 C 2.439362 1.390984 0.000000 4 C 2.791938 2.410492 1.403668 0.000000 5 C 2.410492 2.791938 2.430608 1.394941 0.000000 6 C 1.390984 2.439362 2.822752 2.430608 1.403668 7 C 1.492750 2.452167 3.750115 4.277215 3.818813 8 C 2.452167 1.492750 2.559970 3.818813 4.277215 9 H 3.430936 2.158562 1.088271 2.166043 3.415464 10 H 3.881335 3.395762 2.158880 1.089478 2.156808 11 H 3.395762 3.881335 3.416450 2.156808 1.089478 12 H 2.158562 3.430936 3.911005 3.415464 2.166043 13 H 2.169880 3.324157 4.513468 4.827748 4.133862 14 H 3.324157 2.169880 2.790733 4.133862 4.827748 15 S 2.567416 2.567416 3.895610 4.867268 4.867268 16 O 3.726169 3.726169 5.059941 6.106817 6.106817 17 O 3.229496 3.229496 4.336960 5.202075 5.202075 18 H 2.167207 3.087309 4.354881 4.855821 4.340312 19 H 3.087309 2.167207 3.061357 4.340312 4.855821 6 7 8 9 10 6 C 0.000000 7 C 2.559970 0.000000 8 C 3.750115 2.660493 0.000000 9 H 3.911005 4.609721 2.819409 0.000000 10 H 3.416450 5.365670 4.709785 2.486793 0.000000 11 H 2.158880 4.709785 5.365670 4.312963 2.483876 12 H 1.088271 2.819409 4.609721 4.999246 4.312963 13 H 2.790733 1.107272 3.617449 5.432384 5.896031 14 H 4.513468 3.617449 1.107272 2.687986 4.867301 15 S 3.895610 1.783744 1.783744 4.413348 5.881331 16 O 5.059941 2.657774 2.657775 5.470411 7.119037 17 O 4.336960 2.639504 2.639504 4.806644 6.143062 18 H 3.061357 1.107903 3.204544 5.192626 5.932964 19 H 4.354881 3.204544 1.107903 3.158084 5.172875 11 12 13 14 15 11 H 0.000000 12 H 2.486793 0.000000 13 H 4.867301 2.687986 0.000000 14 H 5.896032 5.432384 4.457778 0.000000 15 S 5.881331 4.413348 2.439481 2.439481 0.000000 16 O 7.119037 5.470411 3.259703 3.259703 1.445276 17 O 6.143062 4.806645 2.805480 2.805480 1.445186 18 H 5.172875 3.158084 1.747842 4.266691 2.437324 19 H 5.932964 5.192626 4.266691 1.747842 2.437324 16 17 18 19 16 O 0.000000 17 O 2.489599 0.000000 18 H 2.767662 3.551924 0.000000 19 H 2.767662 3.551924 3.398487 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5003942 0.6979425 0.6214377 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2205781690 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.975660398287E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=8.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.75D-05 Max=4.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.37D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.61D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.69D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137080 0.000002163 0.000651130 2 6 0.000137080 -0.000002165 0.000651125 3 6 0.000241053 0.000031862 -0.000128446 4 6 0.000354453 -0.000011338 -0.000998739 5 6 0.000354454 0.000011340 -0.000998746 6 6 0.000241053 -0.000031862 -0.000128442 7 6 0.000142513 0.000097785 0.001106592 8 6 0.000142514 -0.000097787 0.001106593 9 1 0.000019697 0.000002733 -0.000011843 10 1 0.000026798 0.000003845 -0.000144842 11 1 0.000026799 -0.000003844 -0.000144844 12 1 0.000019698 -0.000002733 -0.000011842 13 1 0.000021115 -0.000044748 0.000139985 14 1 0.000021116 0.000044748 0.000139985 15 16 -0.000561567 0.000000001 0.000168201 16 8 0.000840735 0.000000001 -0.001537704 17 8 -0.002210977 0.000000000 -0.000120186 18 1 0.000023193 0.000069113 0.000131012 19 1 0.000023193 -0.000069113 0.000131012 ------------------------------------------------------------------- Cartesian Forces: Max 0.002210977 RMS 0.000499887 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 = 0.007381807 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 = 13.67596 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.715496 0.711217 -0.280367 2 6 0 0.715496 -0.711217 -0.280368 3 6 0 1.908436 -1.411252 -0.132174 4 6 0 3.105348 -0.697487 0.035385 5 6 0 3.105348 0.697486 0.035386 6 6 0 1.908436 1.411252 -0.132172 7 6 0 -0.640291 1.331177 -0.354259 8 6 0 -0.640291 -1.331176 -0.354261 9 1 0 1.914937 -2.499507 -0.129316 10 1 0 4.038975 -1.241971 0.172627 11 1 0 4.038976 1.241969 0.172629 12 1 0 1.914938 2.499507 -0.129312 13 1 0 -0.728688 2.225135 0.293313 14 1 0 -0.728689 -2.225136 0.293308 15 16 0 -1.716257 0.000000 0.146895 16 8 0 -2.920028 0.000001 -0.653141 17 8 0 -1.834173 -0.000001 1.587280 18 1 0 -0.869495 1.708402 -1.370562 19 1 0 -0.869495 -1.708399 -1.370565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422434 0.000000 3 C 2.439250 1.391084 0.000000 4 C 2.792049 2.410660 1.403615 0.000000 5 C 2.410660 2.792049 2.430525 1.394974 0.000000 6 C 1.391084 2.439250 2.822504 2.430525 1.403615 7 C 1.492638 2.452548 3.750500 4.277512 3.818796 8 C 2.452548 1.492638 2.559638 3.818796 4.277512 9 H 3.430777 2.158578 1.088279 2.165983 3.415403 10 H 3.881451 3.395942 2.158879 1.089476 2.156847 11 H 3.395942 3.881451 3.416385 2.156847 1.089476 12 H 2.158578 3.430777 3.910766 3.415403 2.165983 13 H 2.169498 3.322189 4.512070 4.827844 4.135223 14 H 3.322189 2.169498 2.792466 4.135223 4.827844 15 S 2.569398 2.569398 3.899732 4.873069 4.873069 16 O 3.723147 3.723147 5.057381 6.104565 6.104565 17 O 3.239560 3.239560 4.353765 5.224341 5.224341 18 H 2.166818 3.091161 4.356919 4.854314 4.335668 19 H 3.091160 2.166818 3.055946 4.335668 4.854314 6 7 8 9 10 6 C 0.000000 7 C 2.559638 0.000000 8 C 3.750500 2.662353 0.000000 9 H 3.910766 4.610199 2.818651 0.000000 10 H 3.416385 5.366026 4.709682 2.486786 0.000000 11 H 2.158879 4.709682 5.366026 4.312929 2.483940 12 H 1.088279 2.818651 4.610199 4.999015 4.312929 13 H 2.792466 1.107395 3.615870 5.430434 5.896270 14 H 4.512070 3.615870 1.107395 2.691217 4.869476 15 S 3.899732 1.783505 1.783505 4.416945 5.887771 16 O 5.057381 2.656795 2.656795 5.467982 7.117030 17 O 4.353766 2.639501 2.639501 4.821832 6.167463 18 H 3.055946 1.108018 3.213166 5.196177 5.931206 19 H 4.356919 3.213166 1.108018 3.149542 5.166438 11 12 13 14 15 11 H 0.000000 12 H 2.486786 0.000000 13 H 4.869476 2.691217 0.000000 14 H 5.896270 5.430435 4.450271 0.000000 15 S 5.887772 4.416945 2.438843 2.438843 0.000000 16 O 7.117030 5.467982 3.263276 3.263276 1.445380 17 O 6.167464 4.821832 2.801371 2.801371 1.445203 18 H 5.166438 3.149542 1.747947 4.273290 2.436867 19 H 5.931206 5.196177 4.273290 1.747947 2.436867 16 17 18 19 16 O 0.000000 17 O 2.489692 0.000000 18 H 2.763696 3.549377 0.000000 19 H 2.763696 3.549377 3.416801 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5021522 0.6966705 0.6202039 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1483647674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.978198676763E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.54D-04 Max=8.66D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.74D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.34D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.62D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.67D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000131383 0.000002633 0.000623181 2 6 0.000131383 -0.000002634 0.000623186 3 6 0.000225777 0.000031130 -0.000125597 4 6 0.000327331 -0.000011241 -0.000959382 5 6 0.000327330 0.000011243 -0.000959373 6 6 0.000225778 -0.000031130 -0.000125599 7 6 0.000136208 0.000093448 0.001070723 8 6 0.000136208 -0.000093450 0.001070722 9 1 0.000018419 0.000002674 -0.000011555 10 1 0.000023802 0.000003813 -0.000138916 11 1 0.000023801 -0.000003813 -0.000138914 12 1 0.000018419 -0.000002674 -0.000011555 13 1 0.000020477 -0.000044906 0.000134854 14 1 0.000020477 0.000044906 0.000134854 15 16 -0.000526969 -0.000000001 0.000162728 16 8 0.000836805 0.000000001 -0.001468392 17 8 -0.002120870 0.000000002 -0.000137765 18 1 0.000022119 0.000066382 0.000128399 19 1 0.000022120 -0.000066382 0.000128398 ------------------------------------------------------------------- Cartesian Forces: Max 0.002120870 RMS 0.000480349 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 = 0.007757556 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 = 13.92026 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.716701 0.711135 -0.273802 2 6 0 0.716701 -0.711135 -0.273803 3 6 0 1.910738 -1.411130 -0.133525 4 6 0 3.108866 -0.697504 0.025259 5 6 0 3.108866 0.697503 0.025260 6 6 0 1.910738 1.411130 -0.133523 7 6 0 -0.638760 1.332097 -0.342891 8 6 0 -0.638760 -1.332096 -0.342893 9 1 0 1.917203 -2.499394 -0.130790 10 1 0 4.043499 -1.242001 0.155395 11 1 0 4.043499 1.242000 0.155398 12 1 0 1.917203 2.499394 -0.130786 13 1 0 -0.726191 2.221255 0.311591 14 1 0 -0.726191 -2.221255 0.311587 15 16 0 -1.718167 0.000000 0.147480 16 8 0 -2.913675 0.000001 -0.665031 17 8 0 -1.851017 -0.000001 1.586584 18 1 0 -0.867110 1.717614 -1.356394 19 1 0 -0.867110 -1.717611 -1.356397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422269 0.000000 3 C 2.439141 1.391185 0.000000 4 C 2.792159 2.410825 1.403562 0.000000 5 C 2.410825 2.792159 2.430444 1.395007 0.000000 6 C 1.391185 2.439141 2.822260 2.430444 1.403562 7 C 1.492529 2.452925 3.750876 4.277793 3.818762 8 C 2.452925 1.492529 2.559301 3.818762 4.277793 9 H 3.430620 2.158594 1.088287 2.165923 3.415343 10 H 3.881564 3.396118 2.158877 1.089474 2.156885 11 H 3.396118 3.881564 3.416321 2.156885 1.089474 12 H 2.158594 3.430620 3.910531 3.415343 2.165923 13 H 2.169121 3.320170 4.510625 4.827918 4.136600 14 H 3.320170 2.169121 2.794248 4.136600 4.827918 15 S 2.571337 2.571337 3.903742 4.878698 4.878698 16 O 3.720000 3.720000 5.054577 6.101968 6.101968 17 O 3.249604 3.249604 4.370453 5.246397 5.246397 18 H 2.166440 3.095041 4.359001 4.852849 4.331048 19 H 3.095041 2.166440 3.050539 4.331048 4.852849 6 7 8 9 10 6 C 0.000000 7 C 2.559301 0.000000 8 C 3.750876 2.664193 0.000000 9 H 3.910531 4.610667 2.817893 0.000000 10 H 3.416321 5.366360 4.709561 2.486780 0.000000 11 H 2.158877 4.709561 5.366360 4.312896 2.484002 12 H 1.088287 2.817893 4.610667 4.998788 4.312896 13 H 2.794248 1.107517 3.614180 5.428421 5.896480 14 H 4.510625 3.614180 1.107517 2.694548 4.871681 15 S 3.903742 1.783274 1.783274 4.420443 5.894016 16 O 5.054577 2.655841 2.655841 5.465324 7.114629 17 O 4.370453 2.639493 2.639493 4.836922 6.191622 18 H 3.050538 1.108132 3.221810 5.199775 5.929495 19 H 4.359001 3.221810 1.108132 3.140970 5.160020 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 4.871681 2.694548 0.000000 14 H 5.896480 5.428421 4.442510 0.000000 15 S 5.894016 4.420443 2.438221 2.438221 0.000000 16 O 7.114629 5.465324 3.266932 3.266932 1.445480 17 O 6.191622 4.836922 2.797288 2.797288 1.445223 18 H 5.160020 3.140970 1.748052 4.279803 2.436418 19 H 5.929495 5.199775 4.279803 1.748052 2.436418 16 17 18 19 16 O 0.000000 17 O 2.489781 0.000000 18 H 2.759820 3.546744 0.000000 19 H 2.759820 3.546744 3.435226 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5038353 0.6954373 0.6190079 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0782594042 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.980638568140E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.55D-04 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.73D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.32D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.64D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.46D-09 Max=3.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000125763 0.000003105 0.000595984 2 6 0.000125764 -0.000003107 0.000595979 3 6 0.000211078 0.000030412 -0.000122623 4 6 0.000301520 -0.000011134 -0.000920780 5 6 0.000301521 0.000011135 -0.000920787 6 6 0.000211078 -0.000030412 -0.000122620 7 6 0.000130014 0.000089143 0.001035019 8 6 0.000130015 -0.000089146 0.001035019 9 1 0.000017191 0.000002617 -0.000011255 10 1 0.000020964 0.000003781 -0.000133118 11 1 0.000020964 -0.000003781 -0.000133120 12 1 0.000017191 -0.000002617 -0.000011255 13 1 0.000019836 -0.000045018 0.000129714 14 1 0.000019836 0.000045018 0.000129714 15 16 -0.000493903 0.000000001 0.000157216 16 8 0.000831304 0.000000001 -0.001400560 17 8 -0.002032325 0.000000000 -0.000154031 18 1 0.000021095 0.000063632 0.000125752 19 1 0.000021094 -0.000063632 0.000125752 ------------------------------------------------------------------- Cartesian Forces: Max 0.002032325 RMS 0.000461210 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 = 0.008159578 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 = 14.16457 # 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 0.717896 0.711054 -0.267267 2 6 0 0.717895 -0.711053 -0.267268 3 6 0 1.912974 -1.411011 -0.134897 4 6 0 3.112246 -0.697521 0.015144 5 6 0 3.112246 0.697520 0.015146 6 6 0 1.912974 1.411011 -0.134895 7 6 0 -0.637234 1.333005 -0.331455 8 6 0 -0.637235 -1.333004 -0.331458 9 1 0 1.919400 -2.499283 -0.132284 10 1 0 4.047827 -1.242031 0.138206 11 1 0 4.047828 1.242030 0.138208 12 1 0 1.919401 2.499283 -0.132280 13 1 0 -0.723679 2.217246 0.329986 14 1 0 -0.723680 -2.217246 0.329982 15 16 0 -1.720018 0.000000 0.148066 16 8 0 -2.907116 0.000001 -0.676853 17 8 0 -1.867820 -0.000001 1.585734 18 1 0 -0.864770 1.726878 -1.342046 19 1 0 -0.864770 -1.726875 -1.342049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422107 0.000000 3 C 2.439035 1.391286 0.000000 4 C 2.792267 2.410986 1.403508 0.000000 5 C 2.410986 2.792267 2.430364 1.395041 0.000000 6 C 1.391286 2.439035 2.822021 2.430364 1.403508 7 C 1.492421 2.453298 3.751242 4.278057 3.818714 8 C 2.453298 1.492421 2.558962 3.818714 4.278057 9 H 3.430466 2.158611 1.088294 2.165863 3.415284 10 H 3.881674 3.396291 2.158874 1.089472 2.156923 11 H 3.396291 3.881674 3.416257 2.156923 1.089472 12 H 2.158611 3.430466 3.910300 3.415284 2.165863 13 H 2.168747 3.318100 4.509135 4.827972 4.137996 14 H 3.318100 2.168747 2.796081 4.137996 4.827972 15 S 2.573232 2.573232 3.907640 4.884156 4.884156 16 O 3.716728 3.716728 5.051528 6.099026 6.099026 17 O 3.259622 3.259622 4.387017 5.268239 5.268239 18 H 2.166074 3.098949 4.361125 4.851425 4.326454 19 H 3.098949 2.166074 3.045135 4.326454 4.851425 6 7 8 9 10 6 C 0.000000 7 C 2.558962 0.000000 8 C 3.751242 2.666009 0.000000 9 H 3.910300 4.611126 2.817137 0.000000 10 H 3.416257 5.366675 4.709423 2.486775 0.000000 11 H 2.158874 4.709423 5.366675 4.312864 2.484062 12 H 1.088294 2.817137 4.611126 4.998566 4.312864 13 H 2.796081 1.107637 3.612375 5.426344 5.896665 14 H 4.509135 3.612375 1.107637 2.697982 4.873921 15 S 3.907640 1.783049 1.783049 4.423842 5.900066 16 O 5.051528 2.654913 2.654913 5.462438 7.111835 17 O 4.387017 2.639481 2.639481 4.851910 6.215533 18 H 3.045135 1.108242 3.230470 5.203418 5.927831 19 H 4.361125 3.230470 1.108242 3.132371 5.153624 11 12 13 14 15 11 H 0.000000 12 H 2.486775 0.000000 13 H 4.873921 2.697982 0.000000 14 H 5.896665 5.426344 4.434492 0.000000 15 S 5.900066 4.423842 2.437615 2.437615 0.000000 16 O 7.111835 5.462438 3.270672 3.270672 1.445576 17 O 6.215534 4.851910 2.793232 2.793232 1.445245 18 H 5.153624 3.132371 1.748158 4.286221 2.435978 19 H 5.927831 5.203418 4.286221 1.748158 2.435978 16 17 18 19 16 O 0.000000 17 O 2.489866 0.000000 18 H 2.756041 3.544025 0.000000 19 H 2.756041 3.544025 3.453753 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5054453 0.6942429 0.6178496 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0102640204 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.982981964428E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.56D-04 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.72D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.29D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.64D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.62D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.16D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.45D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120229 0.000003572 0.000569509 2 6 0.000120228 -0.000003573 0.000569513 3 6 0.000196953 0.000029709 -0.000119527 4 6 0.000276986 -0.000011025 -0.000882961 5 6 0.000276985 0.000011027 -0.000882953 6 6 0.000196954 -0.000029709 -0.000119529 7 6 0.000123937 0.000084881 0.000999502 8 6 0.000123937 -0.000084883 0.000999502 9 1 0.000016013 0.000002561 -0.000010946 10 1 0.000018280 0.000003750 -0.000127454 11 1 0.000018280 -0.000003750 -0.000127453 12 1 0.000016013 -0.000002561 -0.000010946 13 1 0.000019192 -0.000045082 0.000124568 14 1 0.000019191 0.000045082 0.000124568 15 16 -0.000462326 -0.000000001 0.000151680 16 8 0.000824287 0.000000001 -0.001334220 17 8 -0.001945371 0.000000002 -0.000168997 18 1 0.000020115 0.000060865 0.000123073 19 1 0.000020116 -0.000060866 0.000123073 ------------------------------------------------------------------- Cartesian Forces: Max 0.001945371 RMS 0.000442466 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008587177 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 = 14.40887 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719079 0.710974 -0.260761 2 6 0 0.719079 -0.710973 -0.260763 3 6 0 1.915144 -1.410894 -0.136290 4 6 0 3.115490 -0.697538 0.005041 5 6 0 3.115490 0.697537 0.005043 6 6 0 1.915144 1.410894 -0.136287 7 6 0 -0.635714 1.333900 -0.319953 8 6 0 -0.635714 -1.333900 -0.319956 9 1 0 1.921530 -2.499174 -0.133797 10 1 0 4.051961 -1.242060 0.121058 11 1 0 4.051962 1.242059 0.121060 12 1 0 1.921531 2.499174 -0.133793 13 1 0 -0.721154 2.213106 0.348491 14 1 0 -0.721155 -2.213107 0.348487 15 16 0 -1.721810 0.000000 0.148653 16 8 0 -2.900351 0.000001 -0.688605 17 8 0 -1.884579 -0.000001 1.584728 18 1 0 -0.862474 1.736188 -1.327517 19 1 0 -0.862474 -1.736186 -1.327521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421947 0.000000 3 C 2.438931 1.391385 0.000000 4 C 2.792372 2.411144 1.403453 0.000000 5 C 2.411144 2.792372 2.430286 1.395075 0.000000 6 C 1.391385 2.438931 2.821788 2.430286 1.403453 7 C 1.492316 2.453666 3.751600 4.278305 3.818653 8 C 2.453666 1.492316 2.558620 3.818653 4.278305 9 H 3.430314 2.158627 1.088302 2.165804 3.415228 10 H 3.881782 3.396461 2.158871 1.089469 2.156960 11 H 3.396461 3.881782 3.416194 2.156960 1.089469 12 H 2.158627 3.430314 3.910074 3.415228 2.165804 13 H 2.168378 3.315977 4.507600 4.828006 4.139413 14 H 3.315977 2.168378 2.797968 4.139413 4.828006 15 S 2.575081 2.575081 3.911425 4.889443 4.889443 16 O 3.713328 3.713328 5.048233 6.095739 6.095739 17 O 3.269611 3.269611 4.403455 5.289864 5.289864 18 H 2.165720 3.102882 4.363291 4.850045 4.321887 19 H 3.102882 2.165720 3.039738 4.321887 4.850045 6 7 8 9 10 6 C 0.000000 7 C 2.558620 0.000000 8 C 3.751600 2.667800 0.000000 9 H 3.910074 4.611574 2.816384 0.000000 10 H 3.416194 5.366970 4.709271 2.486770 0.000000 11 H 2.158871 4.709271 5.366970 4.312832 2.484120 12 H 1.088302 2.816384 4.611574 4.998348 4.312832 13 H 2.797968 1.107755 3.610453 5.424202 5.896824 14 H 4.507600 3.610453 1.107755 2.701521 4.876196 15 S 3.911425 1.782831 1.782831 4.427141 5.905922 16 O 5.048233 2.654010 2.654010 5.459324 7.108650 17 O 4.403455 2.639464 2.639464 4.866792 6.239195 18 H 3.039738 1.108351 3.239142 5.207105 5.926214 19 H 4.363291 3.239142 1.108351 3.123749 5.147253 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 4.876196 2.701521 0.000000 14 H 5.896824 5.424202 4.426213 0.000000 15 S 5.905922 4.427141 2.437024 2.437024 0.000000 16 O 7.108650 5.459324 3.274492 3.274492 1.445669 17 O 6.239195 4.866792 2.789208 2.789208 1.445270 18 H 5.147253 3.123749 1.748264 4.292539 2.435547 19 H 5.926214 5.207105 4.292539 1.748264 2.435547 16 17 18 19 16 O 0.000000 17 O 2.489947 0.000000 18 H 2.752362 3.541219 0.000000 19 H 2.752362 3.541219 3.472374 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5069840 0.6930871 0.6167289 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9443827684 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.985230739151E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.57D-04 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.71D-05 Max=3.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.27D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.59D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 6 RMS=1.16D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114785 0.000004026 0.000543766 2 6 0.000114785 -0.000004028 0.000543762 3 6 0.000183393 0.000029023 -0.000116333 4 6 0.000253692 -0.000010907 -0.000845897 5 6 0.000253693 0.000010908 -0.000845903 6 6 0.000183393 -0.000029023 -0.000116330 7 6 0.000118001 0.000080712 0.000964188 8 6 0.000118001 -0.000080714 0.000964189 9 1 0.000014888 0.000002504 -0.000010627 10 1 0.000015746 0.000003720 -0.000121915 11 1 0.000015746 -0.000003720 -0.000121917 12 1 0.000014888 -0.000002504 -0.000010627 13 1 0.000018544 -0.000045096 0.000119434 14 1 0.000018544 0.000045096 0.000119434 15 16 -0.000432209 0.000000001 0.000146118 16 8 0.000815793 0.000000001 -0.001269397 17 8 -0.001860043 0.000000000 -0.000182617 18 1 0.000019181 0.000058076 0.000120336 19 1 0.000019181 -0.000058076 0.000120336 ------------------------------------------------------------------- Cartesian Forces: Max 0.001860043 RMS 0.000424116 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 = 0.009039679 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 = 14.65318 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720250 0.710895 -0.254284 2 6 0 0.720250 -0.710894 -0.254286 3 6 0 1.917246 -1.410779 -0.137701 4 6 0 3.118597 -0.697555 -0.005049 5 6 0 3.118597 0.697555 -0.005048 6 6 0 1.917246 1.410779 -0.137699 7 6 0 -0.634200 1.334782 -0.308387 8 6 0 -0.634200 -1.334781 -0.308389 9 1 0 1.923591 -2.499068 -0.135329 10 1 0 4.055902 -1.242088 0.103953 11 1 0 4.055902 1.242087 0.103955 12 1 0 1.923592 2.499068 -0.135324 13 1 0 -0.718617 2.208834 0.367102 14 1 0 -0.718617 -2.208835 0.367098 15 16 0 -1.723543 0.000000 0.149241 16 8 0 -2.893380 0.000001 -0.700285 17 8 0 -1.901292 -0.000001 1.583567 18 1 0 -0.860222 1.745541 -1.312810 19 1 0 -0.860222 -1.745538 -1.312814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421789 0.000000 3 C 2.438830 1.391485 0.000000 4 C 2.792475 2.411299 1.403399 0.000000 5 C 2.411299 2.792475 2.430208 1.395110 0.000000 6 C 1.391485 2.438830 2.821559 2.430208 1.403399 7 C 1.492212 2.454028 3.751948 4.278538 3.818580 8 C 2.454028 1.492212 2.558278 3.818580 4.278538 9 H 3.430166 2.158644 1.088309 2.165747 3.415173 10 H 3.881887 3.396627 2.158866 1.089467 2.156997 11 H 3.396627 3.881887 3.416131 2.156997 1.089467 12 H 2.158644 3.430166 3.909853 3.415173 2.165747 13 H 2.168014 3.313801 4.506019 4.828023 4.140854 14 H 3.313801 2.168014 2.799909 4.140854 4.828023 15 S 2.576884 2.576884 3.915096 4.894559 4.894559 16 O 3.709800 3.709800 5.044693 6.092110 6.092110 17 O 3.279567 3.279567 4.419762 5.311268 5.311268 18 H 2.165378 3.106838 4.365497 4.848706 4.317350 19 H 3.106838 2.165378 3.034350 4.317350 4.848706 6 7 8 9 10 6 C 0.000000 7 C 2.558278 0.000000 8 C 3.751948 2.669563 0.000000 9 H 3.909853 4.612011 2.815637 0.000000 10 H 3.416131 5.367247 4.709106 2.486766 0.000000 11 H 2.158866 4.709106 5.367247 4.312801 2.484176 12 H 1.088309 2.815637 4.612011 4.998135 4.312801 13 H 2.799909 1.107872 3.608410 5.421996 5.896961 14 H 4.506019 3.608410 1.107872 2.705168 4.878512 15 S 3.915096 1.782620 1.782620 4.430339 5.911584 16 O 5.044693 2.653134 2.653134 5.455981 7.105076 17 O 4.419762 2.639443 2.639443 4.881564 6.262604 18 H 3.034350 1.108457 3.247820 5.210833 5.924645 19 H 4.365497 3.247820 1.108457 3.115107 5.140911 11 12 13 14 15 11 H 0.000000 12 H 2.486766 0.000000 13 H 4.878512 2.705168 0.000000 14 H 5.896961 5.421996 4.417669 0.000000 15 S 5.911584 4.430339 2.436450 2.436450 0.000000 16 O 7.105076 5.455981 3.278392 3.278392 1.445757 17 O 6.262604 4.881564 2.785222 2.785222 1.445298 18 H 5.140911 3.115107 1.748370 4.298748 2.435125 19 H 5.924645 5.210833 4.298748 1.748370 2.435125 16 17 18 19 16 O 0.000000 17 O 2.490024 0.000000 18 H 2.748787 3.538326 0.000000 19 H 2.748787 3.538326 3.491080 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5084528 0.6919697 0.6156456 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8806120220 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.987386743717E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.58D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.70D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.24D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.66D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.57D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.16D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109448 0.000004498 0.000518713 2 6 0.000109448 -0.000004499 0.000518717 3 6 0.000170396 0.000028354 -0.000113031 4 6 0.000231609 -0.000010785 -0.000809600 5 6 0.000231608 0.000010787 -0.000809594 6 6 0.000170396 -0.000028354 -0.000113033 7 6 0.000112152 0.000076552 0.000929097 8 6 0.000112152 -0.000076554 0.000929097 9 1 0.000013809 0.000002451 -0.000010302 10 1 0.000013355 0.000003689 -0.000116509 11 1 0.000013355 -0.000003689 -0.000116507 12 1 0.000013809 -0.000002451 -0.000010302 13 1 0.000017897 -0.000045059 0.000114293 14 1 0.000017897 0.000045059 0.000114293 15 16 -0.000403503 -0.000000001 0.000140583 16 8 0.000805920 0.000000001 -0.001206063 17 8 -0.001776326 0.000000002 -0.000195036 18 1 0.000018290 0.000055289 0.000117592 19 1 0.000018291 -0.000055290 0.000117592 ------------------------------------------------------------------- Cartesian Forces: Max 0.001776326 RMS 0.000406149 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 = 0.009533164 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 = 14.89748 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721409 0.710817 -0.247836 2 6 0 0.721409 -0.710817 -0.247837 3 6 0 1.919280 -1.410668 -0.139132 4 6 0 3.121567 -0.697573 -0.015128 5 6 0 3.121567 0.697572 -0.015127 6 6 0 1.919281 1.410668 -0.139129 7 6 0 -0.632692 1.335648 -0.296757 8 6 0 -0.632692 -1.335648 -0.296759 9 1 0 1.925583 -2.498964 -0.136878 10 1 0 4.059651 -1.242116 0.086889 11 1 0 4.059651 1.242114 0.086892 12 1 0 1.925583 2.498964 -0.136873 13 1 0 -0.716068 2.204429 0.385814 14 1 0 -0.716069 -2.204429 0.385810 15 16 0 -1.725217 0.000000 0.149830 16 8 0 -2.886206 0.000001 -0.711890 17 8 0 -1.917955 -0.000001 1.582249 18 1 0 -0.858012 1.754932 -1.297925 19 1 0 -0.858013 -1.754929 -1.297928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421635 0.000000 3 C 2.438732 1.391583 0.000000 4 C 2.792575 2.411449 1.403344 0.000000 5 C 2.411449 2.792575 2.430133 1.395145 0.000000 6 C 1.391583 2.438732 2.821335 2.430133 1.403344 7 C 1.492111 2.454384 3.752287 4.278757 3.818497 8 C 2.454384 1.492111 2.557936 3.818497 4.278757 9 H 3.430021 2.158660 1.088317 2.165690 3.415120 10 H 3.881990 3.396789 2.158861 1.089466 2.157034 11 H 3.396789 3.881990 3.416069 2.157034 1.089466 12 H 2.158660 3.430021 3.909637 3.415120 2.165690 13 H 2.167655 3.311573 4.504393 4.828024 4.142320 14 H 3.311573 2.167655 2.801908 4.142321 4.828024 15 S 2.578639 2.578639 3.918653 4.899503 4.899503 16 O 3.706143 3.706143 5.040907 6.088138 6.088138 17 O 3.289486 3.289486 4.435934 5.332448 5.332448 18 H 2.165048 3.110815 4.367742 4.847411 4.312845 19 H 3.110815 2.165048 3.028974 4.312845 4.847411 6 7 8 9 10 6 C 0.000000 7 C 2.557936 0.000000 8 C 3.752287 2.671296 0.000000 9 H 3.909637 4.612438 2.814896 0.000000 10 H 3.416069 5.367507 4.708930 2.486762 0.000000 11 H 2.158861 4.708930 5.367507 4.312770 2.484230 12 H 1.088317 2.814896 4.612438 4.997928 4.312770 13 H 2.801908 1.107986 3.606244 5.419726 5.897077 14 H 4.504393 3.606244 1.107986 2.708925 4.880871 15 S 3.918653 1.782416 1.782416 4.433436 5.917052 16 O 5.040906 2.652285 2.652285 5.452410 7.101115 17 O 4.435934 2.639418 2.639418 4.896223 6.285755 18 H 3.028974 1.108560 3.256498 5.214600 5.923125 19 H 4.367742 3.256498 1.108560 3.106450 5.134599 11 12 13 14 15 11 H 0.000000 12 H 2.486762 0.000000 13 H 4.880871 2.708925 0.000000 14 H 5.897077 5.419726 4.408858 0.000000 15 S 5.917052 4.433437 2.435893 2.435893 0.000000 16 O 7.101115 5.452410 3.282370 3.282370 1.445842 17 O 6.285755 4.896223 2.781277 2.781277 1.445328 18 H 5.134599 3.106450 1.748477 4.304840 2.434712 19 H 5.923125 5.214600 4.304840 1.748477 2.434712 16 17 18 19 16 O 0.000000 17 O 2.490097 0.000000 18 H 2.745321 3.535346 0.000000 19 H 2.745321 3.535346 3.509860 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5098536 0.6908908 0.6145996 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8189553981 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.989451797087E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.68D-05 Max=3.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.21D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.67D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.93D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.55D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104215 0.000004956 0.000494356 2 6 0.000104215 -0.000004957 0.000494352 3 6 0.000157951 0.000027702 -0.000109645 4 6 0.000210695 -0.000010662 -0.000774045 5 6 0.000210696 0.000010663 -0.000774051 6 6 0.000157951 -0.000027702 -0.000109642 7 6 0.000106434 0.000072463 0.000894240 8 6 0.000106434 -0.000072465 0.000894241 9 1 0.000012778 0.000002399 -0.000009969 10 1 0.000011102 0.000003660 -0.000111225 11 1 0.000011103 -0.000003660 -0.000111226 12 1 0.000012778 -0.000002399 -0.000009970 13 1 0.000017249 -0.000044972 0.000109160 14 1 0.000017249 0.000044972 0.000109160 15 16 -0.000376173 0.000000002 0.000135064 16 8 0.000794690 0.000000001 -0.001144233 17 8 -0.001694252 -0.000000001 -0.000206206 18 1 0.000017443 0.000052496 0.000114820 19 1 0.000017442 -0.000052496 0.000114820 ------------------------------------------------------------------- Cartesian Forces: Max 0.001694252 RMS 0.000388562 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010063594 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 = 15.14178 # 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 0.722555 0.710742 -0.241415 2 6 0 0.722554 -0.710741 -0.241416 3 6 0 1.921246 -1.410559 -0.140580 4 6 0 3.124402 -0.697590 -0.025193 5 6 0 3.124402 0.697590 -0.025192 6 6 0 1.921246 1.410559 -0.140578 7 6 0 -0.631191 1.336499 -0.285066 8 6 0 -0.631191 -1.336498 -0.285068 9 1 0 1.927505 -2.498863 -0.138443 10 1 0 4.063209 -1.242142 0.069868 11 1 0 4.063209 1.242141 0.069870 12 1 0 1.927505 2.498862 -0.138439 13 1 0 -0.713510 2.199888 0.404620 14 1 0 -0.713510 -2.199888 0.404616 15 16 0 -1.726831 0.000000 0.150420 16 8 0 -2.878829 0.000001 -0.723418 17 8 0 -1.934565 -0.000001 1.580774 18 1 0 -0.855845 1.764355 -1.282862 19 1 0 -0.855845 -1.764352 -1.282865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421483 0.000000 3 C 2.438636 1.391680 0.000000 4 C 2.792673 2.411596 1.403290 0.000000 5 C 2.411596 2.792673 2.430059 1.395180 0.000000 6 C 1.391680 2.438636 2.821118 2.430059 1.403290 7 C 1.492013 2.454735 3.752617 4.278963 3.818405 8 C 2.454735 1.492013 2.557596 3.818405 4.278963 9 H 3.429879 2.158677 1.088324 2.165634 3.415069 10 H 3.882090 3.396948 2.158855 1.089464 2.157070 11 H 3.396948 3.882090 3.416008 2.157070 1.089464 12 H 2.158677 3.429879 3.909427 3.415069 2.165634 13 H 2.167302 3.309291 4.502722 4.828010 4.143815 14 H 3.309291 2.167302 2.803965 4.143815 4.828010 15 S 2.580345 2.580345 3.922095 4.904277 4.904277 16 O 3.702356 3.702356 5.036874 6.083825 6.083825 17 O 3.299365 3.299365 4.451967 5.353401 5.353401 18 H 2.164730 3.114812 4.370025 4.846160 4.308374 19 H 3.114812 2.164730 3.023611 4.308374 4.846160 6 7 8 9 10 6 C 0.000000 7 C 2.557596 0.000000 8 C 3.752617 2.672996 0.000000 9 H 3.909427 4.612853 2.814163 0.000000 10 H 3.416008 5.367751 4.708744 2.486759 0.000000 11 H 2.158855 4.708744 5.367751 4.312741 2.484282 12 H 1.088324 2.814163 4.612853 4.997725 4.312741 13 H 2.803965 1.108099 3.603952 5.417391 5.897174 14 H 4.502722 3.603952 1.108099 2.712796 4.883275 15 S 3.922095 1.782219 1.782219 4.436432 5.922328 16 O 5.036874 2.651463 2.651463 5.448610 7.096767 17 O 4.451967 2.639389 2.639389 4.910763 6.308647 18 H 3.023610 1.108660 3.265172 5.218405 5.921654 19 H 4.370025 3.265172 1.108660 3.097780 5.128322 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 4.883275 2.712796 0.000000 14 H 5.897174 5.417392 4.399776 0.000000 15 S 5.922328 4.436432 2.435353 2.435353 0.000000 16 O 7.096767 5.448610 3.286423 3.286423 1.445922 17 O 6.308648 4.910763 2.777377 2.777377 1.445360 18 H 5.128321 3.097780 1.748583 4.310808 2.434309 19 H 5.921654 5.218405 4.310808 1.748583 2.434309 16 17 18 19 16 O 0.000000 17 O 2.490167 0.000000 18 H 2.741968 3.532280 0.000000 19 H 2.741968 3.532280 3.528707 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5111880 0.6898500 0.6135906 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7594135345 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.991427707900E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.67D-05 Max=3.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.19D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.68D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.53D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.42D-09 Max=3.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099097 0.000005410 0.000470666 2 6 0.000099097 -0.000005410 0.000470670 3 6 0.000146051 0.000027068 -0.000106173 4 6 0.000190924 -0.000010532 -0.000739248 5 6 0.000190923 0.000010534 -0.000739241 6 6 0.000146052 -0.000027068 -0.000106175 7 6 0.000100840 0.000068449 0.000859631 8 6 0.000100840 -0.000068450 0.000859631 9 1 0.000011793 0.000002349 -0.000009632 10 1 0.000008984 0.000003632 -0.000106068 11 1 0.000008984 -0.000003632 -0.000106066 12 1 0.000011793 -0.000002349 -0.000009631 13 1 0.000016601 -0.000044833 0.000104040 14 1 0.000016601 0.000044833 0.000104040 15 16 -0.000350195 -0.000000002 0.000129581 16 8 0.000782167 0.000000000 -0.001083904 17 8 -0.001613823 0.000000002 -0.000216158 18 1 0.000016636 0.000049701 0.000112019 19 1 0.000016636 -0.000049702 0.000112019 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613823 RMS 0.000371350 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 = 0.010634617 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 = 15.38609 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723686 0.710667 -0.235021 2 6 0 0.723686 -0.710667 -0.235023 3 6 0 1.923142 -1.410453 -0.142046 4 6 0 3.127100 -0.697608 -0.035246 5 6 0 3.127101 0.697607 -0.035244 6 6 0 1.923143 1.410453 -0.142044 7 6 0 -0.629696 1.337331 -0.273315 8 6 0 -0.629697 -1.337331 -0.273317 9 1 0 1.929357 -2.498764 -0.140025 10 1 0 4.066576 -1.242167 0.052889 11 1 0 4.066577 1.242166 0.052891 12 1 0 1.929357 2.498764 -0.140020 13 1 0 -0.710942 2.195210 0.423515 14 1 0 -0.710943 -2.195211 0.423511 15 16 0 -1.728387 0.000000 0.151009 16 8 0 -2.871249 0.000001 -0.734867 17 8 0 -1.951119 -0.000001 1.579139 18 1 0 -0.853719 1.773807 -1.267623 19 1 0 -0.853719 -1.773804 -1.267626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421335 0.000000 3 C 2.438543 1.391776 0.000000 4 C 2.792768 2.411739 1.403235 0.000000 5 C 2.411739 2.792768 2.429987 1.395215 0.000000 6 C 1.391776 2.438543 2.820906 2.429987 1.403235 7 C 1.491917 2.455078 3.752937 4.279156 3.818304 8 C 2.455078 1.491917 2.557257 3.818304 4.279156 9 H 3.429740 2.158693 1.088331 2.165579 3.415019 10 H 3.882187 3.397102 2.158849 1.089462 2.157106 11 H 3.397102 3.882187 3.415948 2.157106 1.089462 12 H 2.158693 3.429740 3.909222 3.415019 2.165579 13 H 2.166955 3.306955 4.501007 4.827984 4.145340 14 H 3.306955 2.166955 2.806083 4.145340 4.827984 15 S 2.582001 2.582001 3.925420 4.908880 4.908880 16 O 3.698439 3.698439 5.032594 6.079171 6.079171 17 O 3.309200 3.309200 4.467857 5.374123 5.374123 18 H 2.164425 3.118826 4.372344 4.844952 4.303938 19 H 3.118826 2.164425 3.018263 4.303938 4.844952 6 7 8 9 10 6 C 0.000000 7 C 2.557257 0.000000 8 C 3.752937 2.674662 0.000000 9 H 3.909222 4.613257 2.813440 0.000000 10 H 3.415948 5.367979 4.708550 2.486757 0.000000 11 H 2.158849 4.708550 5.367979 4.312712 2.484333 12 H 1.088331 2.813440 4.613257 4.997528 4.312712 13 H 2.806083 1.108210 3.601531 5.414993 5.897254 14 H 4.501007 3.601531 1.108210 2.716781 4.885728 15 S 3.925420 1.782029 1.782029 4.439325 5.927411 16 O 5.032594 2.650668 2.650668 5.444582 7.092035 17 O 4.467857 2.639356 2.639356 4.925183 6.331277 18 H 3.018263 1.108758 3.273836 5.222245 5.920232 19 H 4.372344 3.273836 1.108758 3.089104 5.122080 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 4.885728 2.716781 0.000000 14 H 5.897254 5.414993 4.390421 0.000000 15 S 5.927411 4.439325 2.434831 2.434831 0.000000 16 O 7.092035 5.444582 3.290550 3.290550 1.445998 17 O 6.331277 4.925183 2.773528 2.773528 1.445394 18 H 5.122080 3.089104 1.748689 4.316644 2.433916 19 H 5.920232 5.222245 4.316644 1.748689 2.433916 16 17 18 19 16 O 0.000000 17 O 2.490234 0.000000 18 H 2.738730 3.529126 0.000000 19 H 2.738730 3.529126 3.547611 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5124576 0.6888474 0.6126186 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7019865984 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.chk" B after Tr= 0.000215 0.000000 0.000355 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.993316245181E-01 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.60D-04 Max=9.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.66D-05 Max=3.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.16D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.69D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.51D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094108 0.000005878 0.000447643 2 6 0.000094108 -0.000005879 0.000447638 3 6 0.000134671 0.000026453 -0.000102635 4 6 0.000172266 -0.000010380 -0.000705167 5 6 0.000172266 0.000010381 -0.000705177 6 6 0.000134671 -0.000026453 -0.000102635 7 6 0.000095362 0.000064505 0.000825283 8 6 0.000095363 -0.000064506 0.000825283 9 1 0.000010857 0.000002300 -0.000009288 10 1 0.000006994 0.000003604 -0.000101030 11 1 0.000006995 -0.000003603 -0.000101033 12 1 0.000010857 -0.000002300 -0.000009289 13 1 0.000015953 -0.000044640 0.000098937 14 1 0.000015953 0.000044640 0.000098937 15 16 -0.000325536 0.000000002 0.000124137 16 8 0.000768416 0.000000001 -0.001025054 17 8 -0.001535041 -0.000000001 -0.000224928 18 1 0.000015869 0.000046909 0.000109189 19 1 0.000015869 -0.000046909 0.000109188 ------------------------------------------------------------------- Cartesian Forces: Max 0.001535041 RMS 0.000354505 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 = 0.011251819 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 = 15.63039 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724802 0.710595 -0.228654 2 6 0 0.724802 -0.710595 -0.228656 3 6 0 1.924968 -1.410350 -0.143528 4 6 0 3.129664 -0.697625 -0.045284 5 6 0 3.129664 0.697624 -0.045283 6 6 0 1.924969 1.410350 -0.143526 7 6 0 -0.628209 1.338146 -0.261506 8 6 0 -0.628210 -1.338145 -0.261508 9 1 0 1.931138 -2.498668 -0.141621 10 1 0 4.069755 -1.242191 0.035951 11 1 0 4.069755 1.242190 0.035953 12 1 0 1.931138 2.498668 -0.141617 13 1 0 -0.708366 2.190395 0.442494 14 1 0 -0.708367 -2.190395 0.442490 15 16 0 -1.729883 0.000000 0.151598 16 8 0 -2.863468 0.000001 -0.746234 17 8 0 -1.967613 -0.000001 1.577345 18 1 0 -0.851633 1.783282 -1.252208 19 1 0 -0.851634 -1.783279 -1.252211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421190 0.000000 3 C 2.438453 1.391871 0.000000 4 C 2.792860 2.411878 1.403182 0.000000 5 C 2.411878 2.792860 2.429917 1.395250 0.000000 6 C 1.391871 2.438453 2.820700 2.429917 1.403182 7 C 1.491824 2.455414 3.753247 4.279337 3.818197 8 C 2.455414 1.491824 2.556922 3.818197 4.279337 9 H 3.429605 2.158710 1.088337 2.165526 3.414972 10 H 3.882280 3.397252 2.158842 1.089460 2.157141 11 H 3.397252 3.882280 3.415888 2.157141 1.089460 12 H 2.158710 3.429605 3.909023 3.414972 2.165526 13 H 2.166615 3.304566 4.499248 4.827946 4.146898 14 H 3.304566 2.166615 2.808264 4.146898 4.827946 15 S 2.583605 2.583605 3.928629 4.913312 4.913312 16 O 3.694390 3.694390 5.028068 6.074178 6.074178 17 O 3.318988 3.318988 4.483601 5.394612 5.394612 18 H 2.164132 3.122856 4.374696 4.843788 4.299540 19 H 3.122855 2.164132 3.012934 4.299540 4.843788 6 7 8 9 10 6 C 0.000000 7 C 2.556922 0.000000 8 C 3.753247 2.676291 0.000000 9 H 3.909023 4.613650 2.812729 0.000000 10 H 3.415888 5.368192 4.708350 2.486755 0.000000 11 H 2.158842 4.708350 5.368192 4.312684 2.484382 12 H 1.088337 2.812729 4.613650 4.997336 4.312684 13 H 2.808264 1.108318 3.598977 5.412530 5.897319 14 H 4.499249 3.598977 1.108318 2.720883 4.888232 15 S 3.928629 1.781846 1.781846 4.442116 5.932303 16 O 5.028068 2.649901 2.649901 5.440326 7.086920 17 O 4.483601 2.639320 2.639320 4.939477 6.353640 18 H 3.012934 1.108853 3.282485 5.226118 5.918860 19 H 4.374696 3.282485 1.108853 3.080423 5.115878 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 4.888232 2.720883 0.000000 14 H 5.897319 5.412530 4.380790 0.000000 15 S 5.932303 4.442116 2.434327 2.434327 0.000000 16 O 7.086920 5.440326 3.294748 3.294748 1.446070 17 O 6.353640 4.939478 2.769733 2.769733 1.445431 18 H 5.115878 3.080423 1.748794 4.322341 2.433534 19 H 5.918860 5.226118 4.322341 1.748794 2.433534 16 17 18 19 16 O 0.000000 17 O 2.490297 0.000000 18 H 2.735613 3.525887 0.000000 19 H 2.735613 3.525887 3.566561 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5136643 0.6878828 0.6116834 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6466751881 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.995119144583E-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 0.000089220 0.000006286 0.000425242 2 6 0.000089219 -0.000006286 0.000425251 3 6 0.000123876 0.000025860 -0.000099019 4 6 0.000154654 -0.000010279 -0.000671841 5 6 0.000154652 0.000010280 -0.000671824 6 6 0.000123876 -0.000025860 -0.000099018 7 6 0.000090019 0.000060664 0.000791208 8 6 0.000090019 -0.000060665 0.000791208 9 1 0.000009964 0.000002252 -0.000008943 10 1 0.000005131 0.000003577 -0.000096115 11 1 0.000005130 -0.000003577 -0.000096110 12 1 0.000009964 -0.000002252 -0.000008940 13 1 0.000015306 -0.000044392 0.000093855 14 1 0.000015306 0.000044392 0.000093857 15 16 -0.000302187 -0.000000002 0.000118718 16 8 0.000753484 0.000000000 -0.000967684 17 8 -0.001457907 0.000000004 -0.000232499 18 1 0.000015138 0.000044118 0.000106327 19 1 0.000015137 -0.000044120 0.000106327 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457907 RMS 0.000338020 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 = 0.011916349 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 = 15.87470 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725903 0.710524 -0.222313 2 6 0 0.725903 -0.710524 -0.222314 3 6 0 1.926724 -1.410250 -0.145027 4 6 0 3.132091 -0.697642 -0.055310 5 6 0 3.132092 0.697642 -0.055308 6 6 0 1.926724 1.410250 -0.145024 7 6 0 -0.626730 1.338940 -0.249640 8 6 0 -0.626730 -1.338940 -0.249643 9 1 0 1.932847 -2.498575 -0.143232 10 1 0 4.072746 -1.242215 0.019055 11 1 0 4.072746 1.242214 0.019057 12 1 0 1.932848 2.498575 -0.143227 13 1 0 -0.705784 2.185440 0.461550 14 1 0 -0.705785 -2.185441 0.461547 15 16 0 -1.731320 0.000000 0.152187 16 8 0 -2.855487 0.000001 -0.757518 17 8 0 -1.984045 -0.000001 1.575391 18 1 0 -0.849588 1.792775 -1.236619 19 1 0 -0.849588 -1.792772 -1.236622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421049 0.000000 3 C 2.438366 1.391963 0.000000 4 C 2.792950 2.412012 1.403128 0.000000 5 C 2.412012 2.792950 2.429849 1.395284 0.000000 6 C 1.391963 2.438366 2.820500 2.429849 1.403128 7 C 1.491733 2.455741 3.753547 4.279506 3.818084 8 C 2.455741 1.491733 2.556591 3.818084 4.279506 9 H 3.429474 2.158725 1.088344 2.165473 3.414926 10 H 3.882371 3.397398 2.158835 1.089459 2.157175 11 H 3.397398 3.882371 3.415831 2.157175 1.089459 12 H 2.158725 3.429474 3.908830 3.414926 2.165473 13 H 2.166281 3.302122 4.497446 4.827898 4.148491 14 H 3.302122 2.166281 2.810508 4.148491 4.827898 15 S 2.585158 2.585158 3.931721 4.917574 4.917574 16 O 3.690209 3.690209 5.023296 6.068847 6.068847 17 O 3.328724 3.328724 4.499195 5.414863 5.414863 18 H 2.163852 3.126898 4.377082 4.842669 4.295181 19 H 3.126898 2.163852 3.007626 4.295181 4.842669 6 7 8 9 10 6 C 0.000000 7 C 2.556591 0.000000 8 C 3.753547 2.677880 0.000000 9 H 3.908830 4.614031 2.812030 0.000000 10 H 3.415831 5.368392 4.708145 2.486754 0.000000 11 H 2.158835 4.708145 5.368392 4.312656 2.484428 12 H 1.088344 2.812030 4.614031 4.997150 4.312656 13 H 2.810508 1.108424 3.596290 5.410004 5.897370 14 H 4.497446 3.596290 1.108424 2.725103 4.890790 15 S 3.931721 1.781669 1.781669 4.444803 5.937003 16 O 5.023296 2.649162 2.649162 5.435842 7.081425 17 O 4.499195 2.639282 2.639282 4.953643 6.375735 18 H 3.007626 1.108945 3.291113 5.230022 5.917537 19 H 4.377082 3.291113 1.108945 3.071744 5.109718 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 4.890790 2.725103 0.000000 14 H 5.897370 5.410004 4.370882 0.000000 15 S 5.937003 4.444803 2.433841 2.433841 0.000000 16 O 7.081425 5.435842 3.299015 3.299015 1.446138 17 O 6.375735 4.953643 2.765998 2.765998 1.445469 18 H 5.109718 3.071744 1.748898 4.327892 2.433161 19 H 5.917537 5.230022 4.327892 1.748898 2.433161 16 17 18 19 16 O 0.000000 17 O 2.490357 0.000000 18 H 2.732619 3.522561 0.000000 19 H 2.732619 3.522561 3.585547 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5148095 0.6869561 0.6107849 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5934793343 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.996838105298E-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 0.000084452 0.000006683 0.000403468 2 6 0.000084453 -0.000006685 0.000403461 3 6 0.000113594 0.000025286 -0.000095347 4 6 0.000138075 -0.000010175 -0.000639199 5 6 0.000138076 0.000010176 -0.000639208 6 6 0.000113594 -0.000025286 -0.000095343 7 6 0.000084797 0.000056921 0.000757412 8 6 0.000084797 -0.000056923 0.000757414 9 1 0.000009118 0.000002206 -0.000008591 10 1 0.000003386 0.000003550 -0.000091310 11 1 0.000003388 -0.000003550 -0.000091313 12 1 0.000009119 -0.000002206 -0.000008593 13 1 0.000014662 -0.000044089 0.000088803 14 1 0.000014661 0.000044088 0.000088801 15 16 -0.000280084 0.000000001 0.000113327 16 8 0.000737397 0.000000000 -0.000911792 17 8 -0.001382420 0.000000000 -0.000238866 18 1 0.000014467 0.000041335 0.000103438 19 1 0.000014467 -0.000041333 0.000103438 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382420 RMS 0.000321886 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.012633923 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 = 16.11900 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726987 0.710456 -0.215997 2 6 0 0.726987 -0.710456 -0.215998 3 6 0 1.928408 -1.410153 -0.146540 4 6 0 3.134384 -0.697660 -0.065321 5 6 0 3.134384 0.697659 -0.065320 6 6 0 1.928409 1.410153 -0.146538 7 6 0 -0.625258 1.339714 -0.237720 8 6 0 -0.625259 -1.339713 -0.237723 9 1 0 1.934486 -2.498485 -0.144856 10 1 0 4.075550 -1.242237 0.002199 11 1 0 4.075550 1.242236 0.002202 12 1 0 1.934486 2.498485 -0.144852 13 1 0 -0.703196 2.180346 0.480679 14 1 0 -0.703197 -2.180347 0.480675 15 16 0 -1.732698 0.000000 0.152774 16 8 0 -2.847308 0.000001 -0.768717 17 8 0 -2.000412 -0.000001 1.573276 18 1 0 -0.847581 1.802281 -1.220858 19 1 0 -0.847582 -1.802279 -1.220861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420911 0.000000 3 C 2.438282 1.392054 0.000000 4 C 2.793036 2.412142 1.403076 0.000000 5 C 2.412142 2.793036 2.429783 1.395318 0.000000 6 C 1.392054 2.438282 2.820306 2.429783 1.403076 7 C 1.491645 2.456061 3.753838 4.279664 3.817967 8 C 2.456061 1.491645 2.556265 3.817967 4.279664 9 H 3.429346 2.158741 1.088350 2.165423 3.414882 10 H 3.882459 3.397539 2.158828 1.089457 2.157208 11 H 3.397539 3.882459 3.415774 2.157208 1.089457 12 H 2.158741 3.429346 3.908643 3.414882 2.165423 13 H 2.165955 3.299624 4.495601 4.827842 4.150121 14 H 3.299624 2.165955 2.812817 4.150121 4.827842 15 S 2.586657 2.586657 3.934695 4.921665 4.921665 16 O 3.685896 3.685896 5.018277 6.063178 6.063178 17 O 3.338405 3.338405 4.514634 5.434874 5.434874 18 H 2.163584 3.130951 4.379499 4.841593 4.290863 19 H 3.130951 2.163584 3.002340 4.290863 4.841592 6 7 8 9 10 6 C 0.000000 7 C 2.556265 0.000000 8 C 3.753838 2.679427 0.000000 9 H 3.908643 4.614400 2.811346 0.000000 10 H 3.415774 5.368578 4.707936 2.486753 0.000000 11 H 2.158828 4.707936 5.368578 4.312630 2.484473 12 H 1.088350 2.811346 4.614400 4.996970 4.312630 13 H 2.812817 1.108528 3.593466 5.407414 5.897409 14 H 4.495601 3.593466 1.108528 2.729445 4.893405 15 S 3.934695 1.781500 1.781500 4.447387 5.941513 16 O 5.018277 2.648451 2.648451 5.431131 7.075551 17 O 4.514634 2.639241 2.639241 4.967677 6.397557 18 H 3.002340 1.109033 3.299714 5.233953 5.916264 19 H 4.379499 3.299714 1.109033 3.063068 5.103602 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 4.893405 2.729445 0.000000 14 H 5.897409 5.407414 4.360693 0.000000 15 S 5.941513 4.447387 2.433373 2.433373 0.000000 16 O 7.075551 5.431131 3.303348 3.303348 1.446202 17 O 6.397558 4.967677 2.762327 2.762327 1.445509 18 H 5.103602 3.063068 1.749002 4.333288 2.432800 19 H 5.916264 5.233953 4.333288 1.749002 2.432800 16 17 18 19 16 O 0.000000 17 O 2.490414 0.000000 18 H 2.729753 3.519151 0.000000 19 H 2.729753 3.519151 3.604560 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5158949 0.6860672 0.6099230 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5423993003 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.998474787152E-01 A.U. after 12 cycles NFock= 11 Conv=0.97D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.63D-05 Max=3.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.08D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 32 RMS=6.45D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.39D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079859 0.000007153 0.000382298 2 6 0.000079858 -0.000007153 0.000382305 3 6 0.000103756 0.000024732 -0.000091631 4 6 0.000122548 -0.000010001 -0.000607269 5 6 0.000122546 0.000010002 -0.000607254 6 6 0.000103756 -0.000024732 -0.000091629 7 6 0.000079690 0.000053249 0.000723903 8 6 0.000079690 -0.000053250 0.000723903 9 1 0.000008317 0.000002163 -0.000008241 10 1 0.000001759 0.000003524 -0.000086630 11 1 0.000001758 -0.000003524 -0.000086625 12 1 0.000008317 -0.000002163 -0.000008238 13 1 0.000014018 -0.000043729 0.000083772 14 1 0.000014019 0.000043730 0.000083774 15 16 -0.000259140 -0.000000001 0.000107989 16 8 0.000720202 0.000000000 -0.000857349 17 8 -0.001308573 0.000000002 -0.000244123 18 1 0.000013810 0.000038568 0.000100522 19 1 0.000013809 -0.000038571 0.000100523 ------------------------------------------------------------------- Cartesian Forces: Max 0.001308573 RMS 0.000306095 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 37 Maximum DWI gradient std dev = 0.013415181 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 = 16.36330 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728055 0.710389 -0.209705 2 6 0 0.728055 -0.710389 -0.209706 3 6 0 1.930021 -1.410060 -0.148068 4 6 0 3.136542 -0.697676 -0.075319 5 6 0 3.136543 0.697676 -0.075317 6 6 0 1.930021 1.410060 -0.148065 7 6 0 -0.623795 1.340466 -0.225748 8 6 0 -0.623795 -1.340465 -0.225750 9 1 0 1.936052 -2.498398 -0.146493 10 1 0 4.078168 -1.242258 -0.014616 11 1 0 4.078168 1.242257 -0.014613 12 1 0 1.936053 2.498398 -0.146488 13 1 0 -0.700604 2.175112 0.499872 14 1 0 -0.700604 -2.175112 0.499869 15 16 0 -1.734018 0.000000 0.153361 16 8 0 -2.838930 0.000001 -0.779827 17 8 0 -2.016710 -0.000001 1.571000 18 1 0 -0.845612 1.811796 -1.204926 19 1 0 -0.845613 -1.811794 -1.204929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420778 0.000000 3 C 2.438201 1.392142 0.000000 4 C 2.793120 2.412267 1.403024 0.000000 5 C 2.412267 2.793120 2.429719 1.395352 0.000000 6 C 1.392142 2.438201 2.820119 2.429719 1.403024 7 C 1.491560 2.456371 3.754118 4.279812 3.817846 8 C 2.456371 1.491560 2.555945 3.817846 4.279812 9 H 3.429223 2.158756 1.088356 2.165373 3.414840 10 H 3.882544 3.397676 2.158820 1.089455 2.157241 11 H 3.397676 3.882544 3.415719 2.157241 1.089455 12 H 2.158756 3.429223 3.908463 3.414840 2.165373 13 H 2.165636 3.297072 4.493714 4.827779 4.151789 14 H 3.297072 2.165636 2.815194 4.151789 4.827779 15 S 2.588102 2.588102 3.937551 4.925586 4.925586 16 O 3.681450 3.681450 5.013011 6.057174 6.057174 17 O 3.348029 3.348029 4.529916 5.454643 5.454642 18 H 2.163329 3.135013 4.381945 4.840560 4.286588 19 H 3.135013 2.163329 2.997080 4.286588 4.840560 6 7 8 9 10 6 C 0.000000 7 C 2.555945 0.000000 8 C 3.754118 2.680931 0.000000 9 H 3.908463 4.614756 2.810678 0.000000 10 H 3.415719 5.368752 4.707726 2.486753 0.000000 11 H 2.158820 4.707726 5.368752 4.312605 2.484516 12 H 1.088356 2.810678 4.614756 4.996796 4.312605 13 H 2.815194 1.108629 3.590502 5.404761 5.897438 14 H 4.493714 3.590502 1.108629 2.733908 4.896078 15 S 3.937551 1.781338 1.781338 4.449867 5.945832 16 O 5.013011 2.647767 2.647767 5.426192 7.069300 17 O 4.529916 2.639198 2.639198 4.981576 6.419106 18 H 2.997080 1.109119 3.308283 5.237911 5.915040 19 H 4.381945 3.308283 1.109119 3.054402 5.097532 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 4.896078 2.733908 0.000000 14 H 5.897438 5.404760 4.350224 0.000000 15 S 5.945832 4.449867 2.432925 2.432925 0.000000 16 O 7.069300 5.426192 3.307745 3.307745 1.446261 17 O 6.419105 4.981576 2.758725 2.758725 1.445550 18 H 5.097532 3.054402 1.749103 4.338524 2.432449 19 H 5.915040 5.237911 4.338524 1.749103 2.432450 16 17 18 19 16 O 0.000000 17 O 2.490468 0.000000 18 H 2.727018 3.515656 0.000000 19 H 2.727018 3.515656 3.623590 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5169221 0.6852159 0.6090975 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4934339952 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.100003080750 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.63D-04 Max=9.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.62D-05 Max=3.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.05D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.72D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.03D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 32 RMS=6.43D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075357 0.000007504 0.000361712 2 6 0.000075358 -0.000007506 0.000361704 3 6 0.000094526 0.000024200 -0.000087846 4 6 0.000107938 -0.000009922 -0.000576003 5 6 0.000107939 0.000009923 -0.000576013 6 6 0.000094526 -0.000024200 -0.000087842 7 6 0.000074719 0.000049717 0.000690678 8 6 0.000074720 -0.000049719 0.000690679 9 1 0.000007557 0.000002121 -0.000007883 10 1 0.000000243 0.000003499 -0.000082057 11 1 0.000000244 -0.000003498 -0.000082061 12 1 0.000007557 -0.000002121 -0.000007885 13 1 0.000013378 -0.000043314 0.000078781 14 1 0.000013378 0.000043313 0.000078779 15 16 -0.000239416 0.000000002 0.000102734 16 8 0.000701956 0.000000000 -0.000804356 17 8 -0.001236339 -0.000000001 -0.000248267 18 1 0.000013179 0.000035813 0.000097574 19 1 0.000013179 -0.000035811 0.000097574 ------------------------------------------------------------------- Cartesian Forces: Max 0.001236339 RMS 0.000290639 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 41 Maximum DWI gradient std dev = 0.014257959 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 = 16.60761 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729105 0.710325 -0.203436 2 6 0 0.729105 -0.710324 -0.203437 3 6 0 1.931561 -1.409970 -0.149609 4 6 0 3.138566 -0.697693 -0.085302 5 6 0 3.138566 0.697692 -0.085301 6 6 0 1.931561 1.409970 -0.149606 7 6 0 -0.622340 1.341194 -0.213724 8 6 0 -0.622341 -1.341194 -0.213727 9 1 0 1.937546 -2.498314 -0.148141 10 1 0 4.080601 -1.242279 -0.031391 11 1 0 4.080601 1.242278 -0.031388 12 1 0 1.937547 2.498314 -0.148137 13 1 0 -0.698009 2.169736 0.519125 14 1 0 -0.698009 -2.169737 0.519121 15 16 0 -1.735278 0.000000 0.153946 16 8 0 -2.830356 0.000001 -0.790847 17 8 0 -2.032937 -0.000001 1.568562 18 1 0 -0.843681 1.821314 -1.188824 19 1 0 -0.843681 -1.821311 -1.188828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420649 0.000000 3 C 2.438123 1.392229 0.000000 4 C 2.793201 2.412388 1.402974 0.000000 5 C 2.412388 2.793201 2.429658 1.395385 0.000000 6 C 1.392229 2.438123 2.819939 2.429658 1.402974 7 C 1.491478 2.456673 3.754387 4.279950 3.817723 8 C 2.456673 1.491478 2.555632 3.817723 4.279950 9 H 3.429103 2.158771 1.088362 2.165326 3.414800 10 H 3.882626 3.397808 2.158812 1.089454 2.157272 11 H 3.397808 3.882626 3.415665 2.157272 1.089454 12 H 2.158771 3.429103 3.908289 3.414800 2.165326 13 H 2.165325 3.294465 4.491785 4.827710 4.153499 14 H 3.294465 2.165325 2.817638 4.153499 4.827710 15 S 2.589492 2.589492 3.940287 4.929337 4.929337 16 O 3.676870 3.676870 5.007500 6.050835 6.050835 17 O 3.357591 3.357591 4.545037 5.474165 5.474165 18 H 2.163087 3.139082 4.384419 4.839571 4.282357 19 H 3.139082 2.163087 2.991847 4.282357 4.839571 6 7 8 9 10 6 C 0.000000 7 C 2.555632 0.000000 8 C 3.754387 2.682388 0.000000 9 H 3.908289 4.615100 2.810027 0.000000 10 H 3.415665 5.368914 4.707514 2.486753 0.000000 11 H 2.158812 4.707514 5.368914 4.312580 2.484557 12 H 1.088362 2.810027 4.615100 4.996628 4.312580 13 H 2.817638 1.108727 3.587398 5.402045 5.897459 14 H 4.491785 3.587398 1.108727 2.738495 4.898812 15 S 3.940287 1.781183 1.781183 4.452243 5.949962 16 O 5.007500 2.647112 2.647112 5.421027 7.062674 17 O 4.545037 2.639153 2.639153 4.995335 6.440376 18 H 2.991847 1.109201 3.316814 5.241892 5.913865 19 H 4.384419 3.316814 1.109201 3.045749 5.091512 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 4.898812 2.738495 0.000000 14 H 5.897459 5.402045 4.339473 0.000000 15 S 5.949962 4.452243 2.432496 2.432496 0.000000 16 O 7.062674 5.421027 3.312202 3.312202 1.446316 17 O 6.440376 4.995335 2.755197 2.755197 1.445593 18 H 5.091512 3.045749 1.749203 4.343591 2.432110 19 H 5.913865 5.241892 4.343591 1.749203 2.432110 16 17 18 19 16 O 0.000000 17 O 2.490519 0.000000 18 H 2.724416 3.512078 0.000000 19 H 2.724416 3.512078 3.642625 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5178926 0.6844021 0.6083083 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4465836938 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.100150773877 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= 32 RMS=6.42D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071018 0.000007919 0.000341693 2 6 0.000071017 -0.000007918 0.000341694 3 6 0.000085726 0.000023689 -0.000084038 4 6 0.000094312 -0.000009780 -0.000545420 5 6 0.000094312 0.000009781 -0.000545419 6 6 0.000085725 -0.000023689 -0.000084039 7 6 0.000069863 0.000046274 0.000657748 8 6 0.000069862 -0.000046274 0.000657747 9 1 0.000006841 0.000002080 -0.000007529 10 1 -0.000001167 0.000003475 -0.000077592 11 1 -0.000001168 -0.000003475 -0.000077591 12 1 0.000006841 -0.000002080 -0.000007528 13 1 0.000012740 -0.000042840 0.000073819 14 1 0.000012740 0.000042839 0.000073820 15 16 -0.000220766 -0.000000003 0.000097534 16 8 0.000682658 0.000000001 -0.000752798 17 8 -0.001165720 0.000000002 -0.000251302 18 1 0.000012584 0.000033077 0.000094600 19 1 0.000012584 -0.000033079 0.000094600 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165720 RMS 0.000275507 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 = 0.015175033 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 = 16.85191 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730138 0.710262 -0.197190 2 6 0 0.730138 -0.710262 -0.197191 3 6 0 1.933028 -1.409883 -0.151163 4 6 0 3.140455 -0.697709 -0.095271 5 6 0 3.140456 0.697709 -0.095269 6 6 0 1.933029 1.409883 -0.151160 7 6 0 -0.620895 1.341898 -0.201652 8 6 0 -0.620895 -1.341898 -0.201655 9 1 0 1.938967 -2.498234 -0.149800 10 1 0 4.082850 -1.242298 -0.048127 11 1 0 4.082850 1.242297 -0.048124 12 1 0 1.938968 2.498234 -0.149796 13 1 0 -0.695412 2.164219 0.538432 14 1 0 -0.695412 -2.164220 0.538428 15 16 0 -1.736479 0.000000 0.154530 16 8 0 -2.821587 0.000001 -0.801774 17 8 0 -2.049089 -0.000001 1.565961 18 1 0 -0.841786 1.830829 -1.172556 19 1 0 -0.841786 -1.830826 -1.172559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420525 0.000000 3 C 2.438048 1.392312 0.000000 4 C 2.793278 2.412504 1.402924 0.000000 5 C 2.412504 2.793278 2.429598 1.395418 0.000000 6 C 1.392312 2.438048 2.819766 2.429598 1.402924 7 C 1.491400 2.456964 3.754647 4.280078 3.817598 8 C 2.456964 1.491400 2.555327 3.817598 4.280078 9 H 3.428988 2.158786 1.088368 2.165280 3.414761 10 H 3.882704 3.397935 2.158804 1.089453 2.157303 11 H 3.397935 3.882704 3.415613 2.157303 1.089453 12 H 2.158786 3.428988 3.908121 3.414761 2.165280 13 H 2.165022 3.291804 4.489815 4.827638 4.155251 14 H 3.291804 2.165022 2.820152 4.155251 4.827638 15 S 2.590825 2.590825 3.942905 4.932919 4.932919 16 O 3.672157 3.672157 5.001743 6.044162 6.044162 17 O 3.367088 3.367088 4.559994 5.493438 5.493438 18 H 2.162857 3.143155 4.386918 4.838625 4.278172 19 H 3.143155 2.162857 2.986644 4.278172 4.838625 6 7 8 9 10 6 C 0.000000 7 C 2.555327 0.000000 8 C 3.754647 2.683796 0.000000 9 H 3.908121 4.615430 2.809394 0.000000 10 H 3.415613 5.369064 4.707303 2.486754 0.000000 11 H 2.158804 4.707303 5.369064 4.312557 2.484596 12 H 1.088368 2.809394 4.615430 4.996467 4.312557 13 H 2.820152 1.108823 3.584151 5.399267 5.897474 14 H 4.489815 3.584151 1.108823 2.743206 4.901609 15 S 3.942905 1.781035 1.781035 4.454514 5.953903 16 O 5.001743 2.646485 2.646485 5.415637 7.055674 17 O 4.559994 2.639108 2.639108 5.008952 6.461367 18 H 2.986644 1.109279 3.325303 5.245894 5.912739 19 H 4.386918 3.325303 1.109279 3.037114 5.085544 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 4.901609 2.743206 0.000000 14 H 5.897474 5.399267 4.328439 0.000000 15 S 5.953903 4.454514 2.432086 2.432086 0.000000 16 O 7.055674 5.415637 3.316717 3.316717 1.446367 17 O 6.461367 5.008952 2.751747 2.751747 1.445636 18 H 5.085544 3.037114 1.749301 4.348483 2.431783 19 H 5.912739 5.245894 4.348483 1.749301 2.431783 16 17 18 19 16 O 0.000000 17 O 2.490567 0.000000 18 H 2.721952 3.508418 0.000000 19 H 2.721952 3.508418 3.661655 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5188080 0.6836258 0.6075554 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4018478513 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.100290710591 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.59D-05 Max=3.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.00D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.40D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.37D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066809 0.000008298 0.000322219 2 6 0.000066809 -0.000008299 0.000322218 3 6 0.000077430 0.000023199 -0.000080197 4 6 0.000081589 -0.000009657 -0.000515480 5 6 0.000081589 0.000009658 -0.000515484 6 6 0.000077430 -0.000023199 -0.000080198 7 6 0.000065132 0.000042956 0.000625110 8 6 0.000065132 -0.000042958 0.000625110 9 1 0.000006166 0.000002041 -0.000007168 10 1 -0.000002475 0.000003452 -0.000073225 11 1 -0.000002475 -0.000003452 -0.000073226 12 1 0.000006166 -0.000002041 -0.000007170 13 1 0.000012106 -0.000042308 0.000068900 14 1 0.000012105 0.000042307 0.000068898 15 16 -0.000203217 0.000000003 0.000092408 16 8 0.000662362 0.000000000 -0.000702655 17 8 -0.001096689 -0.000000002 -0.000253253 18 1 0.000012017 0.000030363 0.000091596 19 1 0.000012017 -0.000030362 0.000091596 ------------------------------------------------------------------- Cartesian Forces: Max 0.001096689 RMS 0.000260689 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.016174210 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 = 17.09621 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731152 0.710202 -0.190966 2 6 0 0.731152 -0.710202 -0.190967 3 6 0 1.934422 -1.409800 -0.152728 4 6 0 3.142211 -0.697725 -0.105225 5 6 0 3.142211 0.697724 -0.105224 6 6 0 1.934423 1.409800 -0.152726 7 6 0 -0.619458 1.342577 -0.189533 8 6 0 -0.619458 -1.342577 -0.189535 9 1 0 1.940316 -2.498156 -0.151469 10 1 0 4.084915 -1.242317 -0.064824 11 1 0 4.084916 1.242316 -0.064822 12 1 0 1.940316 2.498156 -0.151465 13 1 0 -0.692815 2.158560 0.557785 14 1 0 -0.692815 -2.158561 0.557781 15 16 0 -1.737621 0.000000 0.155112 16 8 0 -2.812623 0.000001 -0.812608 17 8 0 -2.065165 -0.000001 1.563199 18 1 0 -0.839926 1.840337 -1.156123 19 1 0 -0.839926 -1.840334 -1.156126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420405 0.000000 3 C 2.437977 1.392393 0.000000 4 C 2.793352 2.412616 1.402876 0.000000 5 C 2.412616 2.793352 2.429541 1.395449 0.000000 6 C 1.392393 2.437977 2.819600 2.429541 1.402876 7 C 1.491324 2.457245 3.754895 4.280198 3.817473 8 C 2.457245 1.491324 2.555030 3.817473 4.280198 9 H 3.428878 2.158800 1.088373 2.165235 3.414725 10 H 3.882779 3.398057 2.158796 1.089451 2.157333 11 H 3.398057 3.882779 3.415563 2.157333 1.089451 12 H 2.158800 3.428878 3.907961 3.414725 2.165235 13 H 2.164728 3.289089 4.487805 4.827563 4.157048 14 H 3.289089 2.164728 2.822737 4.157048 4.827563 15 S 2.592102 2.592102 3.945402 4.936330 4.936330 16 O 3.667311 3.667311 4.995740 6.037157 6.037157 17 O 3.376517 3.376517 4.574782 5.512460 5.512460 18 H 2.162641 3.147230 4.389441 4.837722 4.274034 19 H 3.147230 2.162641 2.981472 4.274034 4.837722 6 7 8 9 10 6 C 0.000000 7 C 2.555030 0.000000 8 C 3.754895 2.685154 0.000000 9 H 3.907961 4.615747 2.808782 0.000000 10 H 3.415563 5.369205 4.707094 2.486755 0.000000 11 H 2.158796 4.707094 5.369205 4.312534 2.484633 12 H 1.088373 2.808782 4.615747 4.996313 4.312534 13 H 2.822737 1.108915 3.580758 5.396427 5.897483 14 H 4.487805 3.580758 1.108915 2.748043 4.904472 15 S 3.945402 1.780894 1.780894 4.456680 5.957655 16 O 4.995740 2.645885 2.645885 5.410021 7.048303 17 O 4.574782 2.639063 2.639063 5.022424 6.482075 18 H 2.981472 1.109354 3.333742 5.249914 5.911662 19 H 4.389441 3.333742 1.109354 3.028500 5.079629 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 4.904472 2.748043 0.000000 14 H 5.897483 5.396427 4.317121 0.000000 15 S 5.957655 4.456680 2.431696 2.431696 0.000000 16 O 7.048303 5.410021 3.321286 3.321286 1.446413 17 O 6.482075 5.022424 2.748379 2.748379 1.445681 18 H 5.079629 3.028500 1.749396 4.353193 2.431467 19 H 5.911662 5.249914 4.353193 1.749396 2.431467 16 17 18 19 16 O 0.000000 17 O 2.490613 0.000000 18 H 2.719627 3.504677 0.000000 19 H 2.719627 3.504677 3.680671 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5196698 0.6828868 0.6068386 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3592251931 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.100423038316 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=9.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.58D-05 Max=3.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.97D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.39D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062744 0.000008669 0.000303263 2 6 0.000062744 -0.000008668 0.000303265 3 6 0.000069608 0.000022732 -0.000076329 4 6 0.000069752 -0.000009533 -0.000486173 5 6 0.000069752 0.000009534 -0.000486170 6 6 0.000069608 -0.000022731 -0.000076328 7 6 0.000060520 0.000039764 0.000592766 8 6 0.000060520 -0.000039764 0.000592765 9 1 0.000005531 0.000002004 -0.000006810 10 1 -0.000003682 0.000003430 -0.000068960 11 1 -0.000003683 -0.000003430 -0.000068959 12 1 0.000005531 -0.000002004 -0.000006809 13 1 0.000011474 -0.000041718 0.000064019 14 1 0.000011475 0.000041718 0.000064021 15 16 -0.000186731 -0.000000003 0.000087358 16 8 0.000641107 0.000000002 -0.000653897 17 8 -0.001029224 0.000000002 -0.000254147 18 1 0.000011478 0.000027669 0.000088563 19 1 0.000011478 -0.000027671 0.000088563 ------------------------------------------------------------------- Cartesian Forces: Max 0.001029224 RMS 0.000246176 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 = 0.017268603 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 = 17.34052 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732147 0.710145 -0.184762 2 6 0 0.732147 -0.710145 -0.184763 3 6 0 1.935742 -1.409720 -0.154305 4 6 0 3.143833 -0.697740 -0.115165 5 6 0 3.143833 0.697740 -0.115164 6 6 0 1.935743 1.409720 -0.154302 7 6 0 -0.618030 1.343230 -0.177369 8 6 0 -0.618031 -1.343230 -0.177371 9 1 0 1.941591 -2.498082 -0.153148 10 1 0 4.086798 -1.242335 -0.081484 11 1 0 4.086799 1.242334 -0.081481 12 1 0 1.941591 2.498082 -0.153143 13 1 0 -0.690219 2.152760 0.577178 14 1 0 -0.690219 -2.152761 0.577175 15 16 0 -1.738704 0.000000 0.155691 16 8 0 -2.803467 0.000001 -0.823345 17 8 0 -2.081160 -0.000001 1.560273 18 1 0 -0.838101 1.849831 -1.139527 19 1 0 -0.838101 -1.849829 -1.139531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420289 0.000000 3 C 2.437909 1.392472 0.000000 4 C 2.793423 2.412722 1.402829 0.000000 5 C 2.412722 2.793423 2.429486 1.395480 0.000000 6 C 1.392472 2.437909 2.819441 2.429486 1.402829 7 C 1.491251 2.457515 3.755133 4.280309 3.817348 8 C 2.457515 1.491251 2.554743 3.817348 4.280309 9 H 3.428772 2.158814 1.088378 2.165193 3.414690 10 H 3.882851 3.398173 2.158787 1.089450 2.157361 11 H 3.398173 3.882851 3.415514 2.157361 1.089450 12 H 2.158814 3.428772 3.907807 3.414690 2.165193 13 H 2.164443 3.286320 4.485756 4.827488 4.158891 14 H 3.286320 2.164443 2.825393 4.158891 4.827488 15 S 2.593322 2.593322 3.947780 4.939572 4.939572 16 O 3.662330 3.662330 4.989493 6.029821 6.029821 17 O 3.385875 3.385875 4.589400 5.531228 5.531228 18 H 2.162438 3.151306 4.391987 4.836862 4.269945 19 H 3.151306 2.162438 2.976335 4.269945 4.836862 6 7 8 9 10 6 C 0.000000 7 C 2.554743 0.000000 8 C 3.755133 2.686459 0.000000 9 H 3.907807 4.616051 2.808191 0.000000 10 H 3.415514 5.369334 4.706888 2.486756 0.000000 11 H 2.158787 4.706888 5.369334 4.312513 2.484668 12 H 1.088378 2.808191 4.616051 4.996165 4.312513 13 H 2.825393 1.109005 3.577219 5.393527 5.897490 14 H 4.485756 3.577219 1.109005 2.753006 4.907403 15 S 3.947780 1.780760 1.780760 4.458740 5.961218 16 O 4.989493 2.645314 2.645314 5.404180 7.040562 17 O 4.589400 2.639018 2.639018 5.035747 6.502497 18 H 2.976336 1.109425 3.342127 5.253949 5.910633 19 H 4.391987 3.342127 1.109425 3.019912 5.073771 11 12 13 14 15 11 H 0.000000 12 H 2.486756 0.000000 13 H 4.907403 2.753006 0.000000 14 H 5.897490 5.393527 4.305520 0.000000 15 S 5.961218 4.458740 2.431326 2.431326 0.000000 16 O 7.040563 5.404180 3.325907 3.325907 1.446456 17 O 6.502497 5.035746 2.745100 2.745100 1.445727 18 H 5.073771 3.019912 1.749489 4.357715 2.431163 19 H 5.910633 5.253949 4.357715 1.749489 2.431163 16 17 18 19 16 O 0.000000 17 O 2.490656 0.000000 18 H 2.717445 3.500857 0.000000 19 H 2.717445 3.500857 3.699660 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5204793 0.6821849 0.6061577 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3187148378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.100547899204 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 0.000058833 0.000009050 0.000284808 2 6 0.000058833 -0.000009051 0.000284804 3 6 0.000062229 0.000022287 -0.000072435 4 6 0.000058783 -0.000009389 -0.000457460 5 6 0.000058783 0.000009389 -0.000457469 6 6 0.000062230 -0.000022287 -0.000072440 7 6 0.000056023 0.000036691 0.000560712 8 6 0.000056023 -0.000036692 0.000560712 9 1 0.000004935 0.000001969 -0.000006448 10 1 -0.000004795 0.000003409 -0.000064790 11 1 -0.000004795 -0.000003408 -0.000064794 12 1 0.000004936 -0.000001969 -0.000006451 13 1 0.000010849 -0.000041070 0.000059185 14 1 0.000010847 0.000041068 0.000059183 15 16 -0.000171275 0.000000004 0.000082382 16 8 0.000618928 0.000000000 -0.000606492 17 8 -0.000963298 -0.000000003 -0.000254011 18 1 0.000010966 0.000025006 0.000085502 19 1 0.000010966 -0.000025003 0.000085501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963298 RMS 0.000231955 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 = 0.018479732 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 = 17.58482 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733122 0.710090 -0.178578 2 6 0 0.733122 -0.710089 -0.178579 3 6 0 1.936988 -1.409645 -0.155891 4 6 0 3.145321 -0.697755 -0.125091 5 6 0 3.145321 0.697755 -0.125090 6 6 0 1.936989 1.409644 -0.155889 7 6 0 -0.616613 1.343855 -0.165162 8 6 0 -0.616613 -1.343855 -0.165165 9 1 0 1.942792 -2.498012 -0.154834 10 1 0 4.088500 -1.242351 -0.098106 11 1 0 4.088500 1.242350 -0.098104 12 1 0 1.942793 2.498012 -0.154830 13 1 0 -0.687625 2.146818 0.596606 14 1 0 -0.687626 -2.146819 0.596602 15 16 0 -1.739728 0.000000 0.156268 16 8 0 -2.794120 0.000001 -0.833984 17 8 0 -2.097072 -0.000001 1.557185 18 1 0 -0.836309 1.859308 -1.122772 19 1 0 -0.836309 -1.859306 -1.122775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420179 0.000000 3 C 2.437844 1.392547 0.000000 4 C 2.793491 2.412824 1.402784 0.000000 5 C 2.412824 2.793491 2.429434 1.395510 0.000000 6 C 1.392547 2.437844 2.819289 2.429434 1.402784 7 C 1.491182 2.457774 3.755360 4.280412 3.817224 8 C 2.457774 1.491182 2.554465 3.817224 4.280412 9 H 3.428670 2.158827 1.088383 2.165152 3.414657 10 H 3.882919 3.398285 2.158779 1.089449 2.157388 11 H 3.398285 3.882919 3.415468 2.157388 1.089449 12 H 2.158827 3.428670 3.907661 3.414657 2.165152 13 H 2.164168 3.283497 4.483667 4.827413 4.160782 14 H 3.283497 2.164168 2.828121 4.160782 4.827414 15 S 2.594482 2.594482 3.950036 4.942644 4.942644 16 O 3.657215 3.657215 4.983001 6.022156 6.022156 17 O 3.395158 3.395158 4.603842 5.549738 5.549738 18 H 2.162249 3.155379 4.394552 4.836044 4.265906 19 H 3.155379 2.162249 2.971235 4.265906 4.836044 6 7 8 9 10 6 C 0.000000 7 C 2.554465 0.000000 8 C 3.755360 2.687710 0.000000 9 H 3.907661 4.616341 2.807622 0.000000 10 H 3.415468 5.369455 4.706685 2.486757 0.000000 11 H 2.158779 4.706685 5.369455 4.312492 2.484702 12 H 1.088383 2.807622 4.616341 4.996024 4.312492 13 H 2.828121 1.109091 3.573532 5.390566 5.897496 14 H 4.483667 3.573532 1.109091 2.758096 4.910403 15 S 3.950036 1.780632 1.780632 4.460696 5.964594 16 O 4.983001 2.644770 2.644770 5.398116 7.032455 17 O 4.603842 2.638975 2.638975 5.048918 6.522631 18 H 2.971235 1.109493 3.350452 5.257998 5.909651 19 H 4.394552 3.350452 1.109493 3.011355 5.067971 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 4.910403 2.758096 0.000000 14 H 5.897496 5.390566 4.293636 0.000000 15 S 5.964594 4.460696 2.430976 2.430976 0.000000 16 O 7.032455 5.398116 3.330576 3.330576 1.446494 17 O 6.522631 5.048918 2.741912 2.741912 1.445774 18 H 5.067970 3.011355 1.749580 4.362042 2.430872 19 H 5.909651 5.257998 4.362041 1.749580 2.430872 16 17 18 19 16 O 0.000000 17 O 2.490696 0.000000 18 H 2.715409 3.496959 0.000000 19 H 2.715409 3.496959 3.718614 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5212380 0.6815202 0.6055128 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2803161086 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.100665429881 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.96D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.56D-05 Max=3.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.92D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.37D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.35D-09 Max=3.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055042 0.000009367 0.000266820 2 6 0.000055041 -0.000009365 0.000266825 3 6 0.000055362 0.000021866 -0.000068528 4 6 0.000048617 -0.000009299 -0.000429353 5 6 0.000048616 0.000009299 -0.000429339 6 6 0.000055361 -0.000021866 -0.000068523 7 6 0.000051650 0.000033766 0.000528944 8 6 0.000051649 -0.000033765 0.000528944 9 1 0.000004380 0.000001935 -0.000006093 10 1 -0.000005815 0.000003388 -0.000060718 11 1 -0.000005816 -0.000003389 -0.000060713 12 1 0.000004379 -0.000001935 -0.000006087 13 1 0.000010224 -0.000040359 0.000054393 14 1 0.000010226 0.000040362 0.000054398 15 16 -0.000156819 -0.000000005 0.000077492 16 8 0.000595834 0.000000000 -0.000560443 17 8 -0.000898887 0.000000006 -0.000252835 18 1 0.000010479 0.000022363 0.000082407 19 1 0.000010477 -0.000022369 0.000082409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898887 RMS 0.000218016 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 = 0.019806613 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 = 17.82913 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734078 0.710037 -0.172413 2 6 0 0.734078 -0.710037 -0.172414 3 6 0 1.938160 -1.409573 -0.157487 4 6 0 3.146677 -0.697770 -0.135002 5 6 0 3.146677 0.697769 -0.135001 6 6 0 1.938160 1.409572 -0.157485 7 6 0 -0.615205 1.344452 -0.152914 8 6 0 -0.615205 -1.344452 -0.152917 9 1 0 1.943920 -2.497945 -0.156529 10 1 0 4.090020 -1.242367 -0.114692 11 1 0 4.090021 1.242366 -0.114690 12 1 0 1.943921 2.497945 -0.156524 13 1 0 -0.685036 2.140735 0.616062 14 1 0 -0.685036 -2.140736 0.616058 15 16 0 -1.740693 0.000000 0.156843 16 8 0 -2.784584 0.000001 -0.844523 17 8 0 -2.112898 -0.000001 1.553933 18 1 0 -0.834550 1.868761 -1.105859 19 1 0 -0.834550 -1.868760 -1.105862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420074 0.000000 3 C 2.437782 1.392619 0.000000 4 C 2.793555 2.412920 1.402741 0.000000 5 C 2.412920 2.793555 2.429384 1.395539 0.000000 6 C 1.392619 2.437782 2.819145 2.429384 1.402741 7 C 1.491116 2.458021 3.755575 4.280507 3.817103 8 C 2.458021 1.491116 2.554199 3.817103 4.280507 9 H 3.428574 2.158839 1.088388 2.165113 3.414626 10 H 3.882984 3.398391 2.158771 1.089448 2.157415 11 H 3.398391 3.882984 3.415423 2.157415 1.089448 12 H 2.158839 3.428574 3.907522 3.414626 2.165113 13 H 2.163902 3.280621 4.481541 4.827341 4.162723 14 H 3.280621 2.163902 2.830923 4.162723 4.827341 15 S 2.595583 2.595583 3.952171 4.945548 4.945548 16 O 3.651967 3.651967 4.976266 6.014163 6.014163 17 O 3.404364 3.404364 4.618108 5.567989 5.567989 18 H 2.162072 3.159448 4.397135 4.835267 4.261919 19 H 3.159448 2.162072 2.966174 4.261919 4.835267 6 7 8 9 10 6 C 0.000000 7 C 2.554199 0.000000 8 C 3.755575 2.688904 0.000000 9 H 3.907522 4.616617 2.807078 0.000000 10 H 3.415423 5.369566 4.706488 2.486759 0.000000 11 H 2.158771 4.706488 5.369566 4.312473 2.484733 12 H 1.088388 2.807078 4.616617 4.995889 4.312473 13 H 2.830923 1.109174 3.569696 5.387546 5.897503 14 H 4.481541 3.569696 1.109174 2.763313 4.913474 15 S 3.952171 1.780512 1.780512 4.462545 5.967783 16 O 4.976266 2.644253 2.644253 5.391829 7.023981 17 O 4.618108 2.638933 2.638933 5.061934 6.542475 18 H 2.966174 1.109556 3.358712 5.262057 5.908716 19 H 4.397136 3.358712 1.109556 3.002833 5.062231 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 4.913474 2.763313 0.000000 14 H 5.897502 5.387546 4.281470 0.000000 15 S 5.967783 4.462545 2.430646 2.430646 0.000000 16 O 7.023981 5.391829 3.335289 3.335289 1.446527 17 O 6.542475 5.061934 2.738822 2.738822 1.445821 18 H 5.062231 3.002833 1.749667 4.366167 2.430593 19 H 5.908716 5.262058 4.366168 1.749667 2.430593 16 17 18 19 16 O 0.000000 17 O 2.490734 0.000000 18 H 2.713521 3.492985 0.000000 19 H 2.713521 3.492985 3.737521 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5219473 0.6808925 0.6049037 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2440270827 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.100775761183 A.U. after 12 cycles NFock= 11 Conv=0.80D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.54D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.89D-06 Max=7.94D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.36D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051398 0.000009677 0.000249293 2 6 0.000051399 -0.000009680 0.000249285 3 6 0.000048929 0.000021463 -0.000064599 4 6 0.000039260 -0.000009194 -0.000401775 5 6 0.000039260 0.000009195 -0.000401794 6 6 0.000048930 -0.000021463 -0.000064607 7 6 0.000047388 0.000030973 0.000497459 8 6 0.000047388 -0.000030976 0.000497459 9 1 0.000003860 0.000001903 -0.000005729 10 1 -0.000006746 0.000003370 -0.000056725 11 1 -0.000006745 -0.000003369 -0.000056731 12 1 0.000003860 -0.000001903 -0.000005735 13 1 0.000009608 -0.000039596 0.000049659 14 1 0.000009606 0.000039592 0.000049652 15 16 -0.000143325 0.000000006 0.000072676 16 8 0.000571859 0.000000001 -0.000515697 17 8 -0.000835958 -0.000000007 -0.000250660 18 1 0.000010013 0.000019764 0.000079285 19 1 0.000010015 -0.000019755 0.000079284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000835958 RMS 0.000204346 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 47 Maximum DWI gradient std dev = 0.021279679 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 = 18.07343 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.735013 0.709987 -0.166265 2 6 0 0.735013 -0.709987 -0.166267 3 6 0 1.939256 -1.409504 -0.159091 4 6 0 3.147899 -0.697783 -0.144899 5 6 0 3.147899 0.697783 -0.144898 6 6 0 1.939256 1.409504 -0.159089 7 6 0 -0.613807 1.345020 -0.140628 8 6 0 -0.613808 -1.345019 -0.140630 9 1 0 1.944975 -2.497881 -0.158229 10 1 0 4.091361 -1.242382 -0.131243 11 1 0 4.091361 1.242381 -0.131241 12 1 0 1.944975 2.497881 -0.158225 13 1 0 -0.682451 2.134511 0.635539 14 1 0 -0.682452 -2.134512 0.635534 15 16 0 -1.741600 0.000000 0.157415 16 8 0 -2.774859 0.000001 -0.854960 17 8 0 -2.128635 -0.000001 1.550519 18 1 0 -0.832822 1.878187 -1.088791 19 1 0 -0.832823 -1.878184 -1.088795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419974 0.000000 3 C 2.437723 1.392687 0.000000 4 C 2.793616 2.413012 1.402699 0.000000 5 C 2.413012 2.793616 2.429337 1.395566 0.000000 6 C 1.392687 2.437723 2.819008 2.429337 1.402699 7 C 1.491053 2.458256 3.755779 4.280595 3.816984 8 C 2.458256 1.491053 2.553945 3.816984 4.280595 9 H 3.428482 2.158851 1.088392 2.165077 3.414597 10 H 3.883045 3.398491 2.158764 1.089447 2.157440 11 H 3.398491 3.883045 3.415381 2.157440 1.089447 12 H 2.158851 3.428482 3.907390 3.414597 2.165077 13 H 2.163646 3.277692 4.479378 4.827272 4.164715 14 H 3.277692 2.163646 2.833799 4.164715 4.827272 15 S 2.596625 2.596625 3.954185 4.948282 4.948282 16 O 3.646584 3.646584 4.969287 6.005843 6.005843 17 O 3.413490 3.413490 4.632192 5.585978 5.585978 18 H 2.161909 3.163511 4.399735 4.834531 4.257984 19 H 3.163510 2.161909 2.961153 4.257984 4.834531 6 7 8 9 10 6 C 0.000000 7 C 2.553945 0.000000 8 C 3.755779 2.690039 0.000000 9 H 3.907390 4.616878 2.806558 0.000000 10 H 3.415381 5.369669 4.706297 2.486761 0.000000 11 H 2.158764 4.706297 5.369669 4.312455 2.484763 12 H 1.088392 2.806558 4.616878 4.995762 4.312455 13 H 2.833799 1.109253 3.565709 5.384468 5.897511 14 H 4.479378 3.565709 1.109253 2.768658 4.916618 15 S 3.954185 1.780399 1.780399 4.464289 5.970784 16 O 4.969287 2.643764 2.643764 5.385320 7.015144 17 O 4.632192 2.638894 2.638894 5.074793 6.562026 18 H 2.961153 1.109616 3.366902 5.266125 5.907827 19 H 4.399735 3.366902 1.109616 2.994350 5.056553 11 12 13 14 15 11 H 0.000000 12 H 2.486761 0.000000 13 H 4.916618 2.768658 0.000000 14 H 5.897511 5.384468 4.269023 0.000000 15 S 5.970784 4.464289 2.430336 2.430336 0.000000 16 O 7.015144 5.385320 3.340043 3.340043 1.446557 17 O 6.562026 5.074793 2.735832 2.735832 1.445868 18 H 5.056553 2.994350 1.749750 4.370087 2.430327 19 H 5.907827 5.266124 4.370087 1.749750 2.430327 16 17 18 19 16 O 0.000000 17 O 2.490769 0.000000 18 H 2.711782 3.488936 0.000000 19 H 2.711782 3.488936 3.756371 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5226083 0.6803016 0.6043304 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2098465589 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.100879017983 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.53D-05 Max=3.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.86D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047910 0.000009998 0.000232167 2 6 0.000047909 -0.000009995 0.000232184 3 6 0.000042918 0.000021089 -0.000060666 4 6 0.000030692 -0.000009080 -0.000374773 5 6 0.000030693 0.000009080 -0.000374754 6 6 0.000042916 -0.000021087 -0.000060657 7 6 0.000043237 0.000028318 0.000466247 8 6 0.000043236 -0.000028315 0.000466246 9 1 0.000003378 0.000001873 -0.000005378 10 1 -0.000007592 0.000003349 -0.000052829 11 1 -0.000007593 -0.000003351 -0.000052821 12 1 0.000003377 -0.000001873 -0.000005371 13 1 0.000008995 -0.000038766 0.000044960 14 1 0.000008997 0.000038768 0.000044969 15 16 -0.000130777 -0.000000008 0.000067939 16 8 0.000547038 0.000000001 -0.000472228 17 8 -0.000774475 0.000000009 -0.000247498 18 1 0.000009572 0.000017181 0.000076132 19 1 0.000009569 -0.000017192 0.000076132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774475 RMS 0.000190935 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 47 Maximum DWI gradient std dev = 0.022926161 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 = 18.31773 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.735927 0.709940 -0.160134 2 6 0 0.735927 -0.709940 -0.160136 3 6 0 1.940277 -1.409440 -0.160703 4 6 0 3.148988 -0.697797 -0.154781 5 6 0 3.148989 0.697796 -0.154780 6 6 0 1.940277 1.409440 -0.160700 7 6 0 -0.612420 1.345557 -0.128305 8 6 0 -0.612421 -1.345556 -0.128307 9 1 0 1.945955 -2.497821 -0.159936 10 1 0 4.092521 -1.242396 -0.147760 11 1 0 4.092522 1.242395 -0.147757 12 1 0 1.945955 2.497821 -0.159931 13 1 0 -0.679875 2.128147 0.655030 14 1 0 -0.679875 -2.128148 0.655027 15 16 0 -1.742447 0.000000 0.157984 16 8 0 -2.764947 0.000001 -0.865293 17 8 0 -2.144281 -0.000001 1.546941 18 1 0 -0.831125 1.887577 -1.071572 19 1 0 -0.831126 -1.887575 -1.071575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419879 0.000000 3 C 2.437669 1.392752 0.000000 4 C 2.793674 2.413098 1.402660 0.000000 5 C 2.413098 2.793674 2.429293 1.395593 0.000000 6 C 1.392752 2.437669 2.818880 2.429293 1.402660 7 C 1.490994 2.458479 3.755971 4.280676 3.816870 8 C 2.458479 1.490994 2.553702 3.816870 4.280676 9 H 3.428396 2.158863 1.088397 2.165042 3.414570 10 H 3.883103 3.398586 2.158756 1.089446 2.157463 11 H 3.398586 3.883103 3.415341 2.157463 1.089446 12 H 2.158863 3.428396 3.907265 3.414570 2.165042 13 H 2.163400 3.274710 4.477180 4.827209 4.166760 14 H 3.274710 2.163400 2.836750 4.166760 4.827209 15 S 2.597606 2.597606 3.956076 4.950847 4.950847 16 O 3.641069 3.641069 4.962066 5.997197 5.997198 17 O 3.422532 3.422532 4.646093 5.603703 5.603702 18 H 2.161759 3.167564 4.402349 4.833836 4.254103 19 H 3.167565 2.161759 2.956176 4.254103 4.833836 6 7 8 9 10 6 C 0.000000 7 C 2.553702 0.000000 8 C 3.755971 2.691113 0.000000 9 H 3.907265 4.617125 2.806065 0.000000 10 H 3.415341 5.369763 4.706113 2.486763 0.000000 11 H 2.158756 4.706113 5.369763 4.312437 2.484791 12 H 1.088397 2.806065 4.617125 4.995643 4.312437 13 H 2.836750 1.109329 3.561571 5.381332 5.897524 14 H 4.477179 3.561570 1.109329 2.774131 4.919836 15 S 3.956076 1.780294 1.780294 4.465926 5.973599 16 O 4.962066 2.643301 2.643301 5.378591 7.005945 17 O 4.646093 2.638858 2.638858 5.087491 6.581281 18 H 2.956176 1.109672 3.375016 5.270197 5.906984 19 H 4.402349 3.375016 1.109672 2.985911 5.050940 11 12 13 14 15 11 H 0.000000 12 H 2.486763 0.000000 13 H 4.919836 2.774131 0.000000 14 H 5.897524 5.381332 4.256295 0.000000 15 S 5.973599 4.465926 2.430047 2.430047 0.000000 16 O 7.005945 5.378591 3.344834 3.344834 1.446582 17 O 6.581281 5.087491 2.732949 2.732948 1.445916 18 H 5.050940 2.985911 1.749831 4.373794 2.430075 19 H 5.906984 5.270197 4.373794 1.749831 2.430075 16 17 18 19 16 O 0.000000 17 O 2.490802 0.000000 18 H 2.710195 3.484816 0.000000 19 H 2.710196 3.484816 3.775152 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5232223 0.6797476 0.6037927 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1777743166 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.100975318973 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.52D-05 Max=3.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.83D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 29 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044526 0.000010232 0.000215476 2 6 0.000044527 -0.000010237 0.000215456 3 6 0.000037413 0.000020735 -0.000056720 4 6 0.000022839 -0.000009034 -0.000348238 5 6 0.000022838 0.000009035 -0.000348260 6 6 0.000037415 -0.000020735 -0.000056726 7 6 0.000039194 0.000025809 0.000435299 8 6 0.000039195 -0.000025814 0.000435299 9 1 0.000002930 0.000001845 -0.000005015 10 1 -0.000008356 0.000003334 -0.000048999 11 1 -0.000008354 -0.000003333 -0.000049008 12 1 0.000002931 -0.000001845 -0.000005022 13 1 0.000008391 -0.000037883 0.000040329 14 1 0.000008389 0.000037881 0.000040321 15 16 -0.000119104 0.000000011 0.000063316 16 8 0.000521339 -0.000000001 -0.000430044 17 8 -0.000714408 -0.000000010 -0.000243361 18 1 0.000009147 0.000014654 0.000072947 19 1 0.000009148 -0.000014644 0.000072947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714408 RMS 0.000177770 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 13 Maximum DWI gradient std dev = 0.024776415 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 = 18.56204 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.736821 0.709895 -0.154019 2 6 0 0.736821 -0.709895 -0.154020 3 6 0 1.941222 -1.409379 -0.162321 4 6 0 3.149946 -0.697809 -0.164649 5 6 0 3.149946 0.697809 -0.164648 6 6 0 1.941223 1.409379 -0.162319 7 6 0 -0.611044 1.346063 -0.115947 8 6 0 -0.611044 -1.346063 -0.115950 9 1 0 1.946860 -2.497765 -0.161647 10 1 0 4.093503 -1.242409 -0.164242 11 1 0 4.093503 1.242408 -0.164241 12 1 0 1.946861 2.497765 -0.161643 13 1 0 -0.677306 2.121644 0.674531 14 1 0 -0.677306 -2.121646 0.674526 15 16 0 -1.743236 0.000000 0.158550 16 8 0 -2.754850 0.000001 -0.875520 17 8 0 -2.159833 -0.000001 1.543200 18 1 0 -0.829459 1.896929 -1.054204 19 1 0 -0.829459 -1.896927 -1.054208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419790 0.000000 3 C 2.437617 1.392814 0.000000 4 C 2.793728 2.413179 1.402622 0.000000 5 C 2.413179 2.793728 2.429251 1.395618 0.000000 6 C 1.392814 2.437617 2.818759 2.429251 1.402622 7 C 1.490939 2.458689 3.756152 4.280751 3.816759 8 C 2.458689 1.490939 2.553473 3.816759 4.280751 9 H 3.428314 2.158873 1.088400 2.165009 3.414545 10 H 3.883157 3.398675 2.158749 1.089445 2.157485 11 H 3.398675 3.883157 3.415303 2.157485 1.089445 12 H 2.158873 3.428314 3.907148 3.414545 2.165009 13 H 2.163165 3.271676 4.474946 4.827152 4.168859 14 H 3.271676 2.163165 2.839776 4.168859 4.827152 15 S 2.598525 2.598525 3.957846 4.953244 4.953244 16 O 3.635420 3.635420 4.954604 5.988229 5.988229 17 O 3.431488 3.431488 4.659807 5.621160 5.621160 18 H 2.161623 3.171608 4.404975 4.833181 4.250278 19 H 3.171608 2.161623 2.951244 4.250278 4.833180 6 7 8 9 10 6 C 0.000000 7 C 2.553473 0.000000 8 C 3.756152 2.692126 0.000000 9 H 3.907148 4.617356 2.805599 0.000000 10 H 3.415303 5.369849 4.705937 2.486765 0.000000 11 H 2.158749 4.705937 5.369849 4.312421 2.484816 12 H 1.088400 2.805599 4.617356 4.995530 4.312421 13 H 2.839776 1.109402 3.557280 5.378139 5.897543 14 H 4.474946 3.557280 1.109402 2.779731 4.923130 15 S 3.957846 1.780195 1.780195 4.467457 5.976228 16 O 4.954604 2.642865 2.642865 5.371641 6.996387 17 O 4.659808 2.638827 2.638827 5.100025 6.600239 18 H 2.951244 1.109723 3.383049 5.274272 5.906186 19 H 4.404975 3.383049 1.109723 2.977519 5.045393 11 12 13 14 15 11 H 0.000000 12 H 2.486765 0.000000 13 H 4.923131 2.779731 0.000000 14 H 5.897543 5.378140 4.243290 0.000000 15 S 5.976228 4.467457 2.429777 2.429777 0.000000 16 O 6.996387 5.371641 3.349659 3.349659 1.446604 17 O 6.600239 5.100026 2.730175 2.730175 1.445963 18 H 5.045393 2.977519 1.749907 4.377283 2.429836 19 H 5.906185 5.274272 4.377283 1.749907 2.429836 16 17 18 19 16 O 0.000000 17 O 2.490833 0.000000 18 H 2.708763 3.480625 0.000000 19 H 2.708763 3.480625 3.793856 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5237905 0.6792302 0.6032905 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1478067669 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.101064776430 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.51D-05 Max=3.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.81D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041308 0.000010492 0.000199126 2 6 0.000041307 -0.000010488 0.000199142 3 6 0.000032297 0.000020404 -0.000052780 4 6 0.000015737 -0.000008961 -0.000322231 5 6 0.000015737 0.000008962 -0.000322207 6 6 0.000032295 -0.000020404 -0.000052780 7 6 0.000035245 0.000023441 0.000404605 8 6 0.000035244 -0.000023438 0.000404605 9 1 0.000002518 0.000001818 -0.000004668 10 1 -0.000009039 0.000003316 -0.000045262 11 1 -0.000009041 -0.000003318 -0.000045254 12 1 0.000002517 -0.000001819 -0.000004661 13 1 0.000007792 -0.000036938 0.000035734 14 1 0.000007793 0.000036939 0.000035742 15 16 -0.000108354 -0.000000011 0.000058798 16 8 0.000494854 0.000000003 -0.000389042 17 8 -0.000655700 0.000000010 -0.000238328 18 1 0.000008746 0.000012145 0.000069732 19 1 0.000008745 -0.000012155 0.000069732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655700 RMS 0.000164841 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 = 0.026884226 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 = 18.80634 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737693 0.709854 -0.147918 2 6 0 0.737693 -0.709853 -0.147919 3 6 0 1.942092 -1.409323 -0.163945 4 6 0 3.150770 -0.697821 -0.174502 5 6 0 3.150770 0.697820 -0.174501 6 6 0 1.942092 1.409323 -0.163942 7 6 0 -0.609679 1.346537 -0.103558 8 6 0 -0.609679 -1.346537 -0.103560 9 1 0 1.947692 -2.497713 -0.163363 10 1 0 4.094306 -1.242421 -0.180693 11 1 0 4.094307 1.242420 -0.180691 12 1 0 1.947692 2.497712 -0.163358 13 1 0 -0.674747 2.115004 0.694033 14 1 0 -0.674748 -2.115005 0.694029 15 16 0 -1.743966 0.000000 0.159112 16 8 0 -2.744569 0.000001 -0.885639 17 8 0 -2.175289 -0.000001 1.539296 18 1 0 -0.827821 1.906237 -1.036693 19 1 0 -0.827821 -1.906235 -1.036696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419707 0.000000 3 C 2.437569 1.392872 0.000000 4 C 2.793778 2.413254 1.402587 0.000000 5 C 2.413254 2.793778 2.429212 1.395641 0.000000 6 C 1.392872 2.437569 2.818646 2.429212 1.402587 7 C 1.490887 2.458886 3.756321 4.280819 3.816654 8 C 2.458886 1.490887 2.553257 3.816654 4.280819 9 H 3.428238 2.158883 1.088404 2.164979 3.414521 10 H 3.883208 3.398758 2.158742 1.089444 2.157506 11 H 3.398758 3.883208 3.415267 2.157506 1.089444 12 H 2.158883 3.428238 3.907039 3.414521 2.164979 13 H 2.162941 3.268591 4.472678 4.827103 4.171013 14 H 3.268591 2.162941 2.842878 4.171013 4.827103 15 S 2.599383 2.599383 3.959492 4.955471 4.955471 16 O 3.629638 3.629638 4.946901 5.978938 5.978938 17 O 3.440355 3.440355 4.673332 5.638347 5.638347 18 H 2.161501 3.175638 4.407612 4.832564 4.246508 19 H 3.175638 2.161501 2.946359 4.246508 4.832564 6 7 8 9 10 6 C 0.000000 7 C 2.553257 0.000000 8 C 3.756321 2.693074 0.000000 9 H 3.907039 4.617573 2.805161 0.000000 10 H 3.415267 5.369928 4.705770 2.486767 0.000000 11 H 2.158742 4.705770 5.369928 4.312406 2.484841 12 H 1.088404 2.805161 4.617573 4.995425 4.312406 13 H 2.842878 1.109471 3.552837 5.374892 5.897569 14 H 4.472678 3.552837 1.109471 2.785458 4.926502 15 S 3.959492 1.780103 1.780103 4.468881 5.978671 16 O 4.946901 2.642455 2.642455 5.364473 6.986471 17 O 4.673332 2.638800 2.638800 5.112394 6.618896 18 H 2.946359 1.109770 3.390997 5.278347 5.905431 19 H 4.407612 3.390997 1.109770 2.969180 5.039914 11 12 13 14 15 11 H 0.000000 12 H 2.486767 0.000000 13 H 4.926502 2.785458 0.000000 14 H 5.897569 5.374892 4.230008 0.000000 15 S 5.978671 4.468881 2.429529 2.429529 0.000000 16 O 6.986471 5.364473 3.354514 3.354514 1.446621 17 O 6.618896 5.112394 2.727515 2.727515 1.446011 18 H 5.039914 2.969180 1.749979 4.380549 2.429611 19 H 5.905431 5.278347 4.380549 1.749979 2.429611 16 17 18 19 16 O 0.000000 17 O 2.490862 0.000000 18 H 2.707485 3.476367 0.000000 19 H 2.707486 3.476367 3.812472 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5243140 0.6787495 0.6028239 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1199437635 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.101147496090 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.49D-05 Max=3.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038219 0.000010704 0.000183152 2 6 0.000038219 -0.000010708 0.000183141 3 6 0.000027608 0.000020095 -0.000048850 4 6 0.000009338 -0.000008912 -0.000296634 5 6 0.000009338 0.000008912 -0.000296655 6 6 0.000027610 -0.000020095 -0.000048850 7 6 0.000031410 0.000021225 0.000374167 8 6 0.000031411 -0.000021228 0.000374166 9 1 0.000002139 0.000001794 -0.000004305 10 1 -0.000009646 0.000003303 -0.000041580 11 1 -0.000009644 -0.000003302 -0.000041588 12 1 0.000002140 -0.000001794 -0.000004312 13 1 0.000007196 -0.000035935 0.000031207 14 1 0.000007196 0.000035934 0.000031200 15 16 -0.000098508 0.000000010 0.000054312 16 8 0.000467584 -0.000000002 -0.000349208 17 8 -0.000598331 -0.000000009 -0.000232324 18 1 0.000008361 0.000009691 0.000066479 19 1 0.000008361 -0.000009683 0.000066480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598331 RMS 0.000152135 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 64 Maximum DWI gradient std dev = 0.029297279 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 = 19.05065 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.738543 0.709815 -0.141830 2 6 0 0.738543 -0.709815 -0.141832 3 6 0 1.942885 -1.409270 -0.165573 4 6 0 3.151463 -0.697832 -0.184341 5 6 0 3.151463 0.697832 -0.184340 6 6 0 1.942885 1.409270 -0.165570 7 6 0 -0.608325 1.346979 -0.091137 8 6 0 -0.608325 -1.346979 -0.091140 9 1 0 1.948449 -2.497664 -0.165081 10 1 0 4.094932 -1.242432 -0.197112 11 1 0 4.094932 1.242431 -0.197110 12 1 0 1.948449 2.497664 -0.165078 13 1 0 -0.672200 2.108226 0.713532 14 1 0 -0.672201 -2.108227 0.713527 15 16 0 -1.744637 0.000000 0.159671 16 8 0 -2.734107 0.000001 -0.895649 17 8 0 -2.190644 -0.000001 1.535229 18 1 0 -0.826211 1.915496 -1.019038 19 1 0 -0.826211 -1.915493 -1.019042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419629 0.000000 3 C 2.437524 1.392926 0.000000 4 C 2.793825 2.413324 1.402554 0.000000 5 C 2.413324 2.793825 2.429175 1.395663 0.000000 6 C 1.392926 2.437524 2.818541 2.429175 1.402554 7 C 1.490839 2.459069 3.756477 4.280881 3.816554 8 C 2.459069 1.490839 2.553056 3.816554 4.280881 9 H 3.428167 2.158893 1.088408 2.164950 3.414499 10 H 3.883255 3.398836 2.158735 1.089443 2.157526 11 H 3.398836 3.883255 3.415234 2.157526 1.089443 12 H 2.158893 3.428167 3.906938 3.414499 2.164950 13 H 2.162728 3.265455 4.470378 4.827063 4.173223 14 H 3.265455 2.162728 2.846055 4.173223 4.827063 15 S 2.600178 2.600178 3.961016 4.957531 4.957531 16 O 3.623724 3.623724 4.938958 5.969327 5.969327 17 O 3.449131 3.449131 4.686665 5.655263 5.655263 18 H 2.161392 3.179654 4.410257 4.831986 4.242796 19 H 3.179654 2.161392 2.941524 4.242796 4.831986 6 7 8 9 10 6 C 0.000000 7 C 2.553056 0.000000 8 C 3.756477 2.693958 0.000000 9 H 3.906938 4.617774 2.804752 0.000000 10 H 3.415234 5.370000 4.705612 2.486770 0.000000 11 H 2.158735 4.705612 5.370000 4.312392 2.484863 12 H 1.088408 2.804752 4.617774 4.995327 4.312392 13 H 2.846055 1.109535 3.548241 5.371590 5.897604 14 H 4.470378 3.548241 1.109535 2.791311 4.929951 15 S 3.961016 1.780018 1.780018 4.470198 5.980928 16 O 4.938958 2.642071 2.642071 5.357087 6.976200 17 O 4.686665 2.638780 2.638780 5.124594 6.637251 18 H 2.941524 1.109814 3.398854 5.282419 5.904720 19 H 4.410256 3.398854 1.109814 2.960896 5.034504 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 4.929951 2.791311 0.000000 14 H 5.897604 5.371590 4.216453 0.000000 15 S 5.980928 4.470198 2.429300 2.429300 0.000000 16 O 6.976200 5.357087 3.359395 3.359395 1.446634 17 O 6.637252 5.124594 2.724974 2.724974 1.446058 18 H 5.034504 2.960896 1.750046 4.383589 2.429400 19 H 5.904719 5.282419 4.383588 1.750046 2.429400 16 17 18 19 16 O 0.000000 17 O 2.490888 0.000000 18 H 2.706365 3.472044 0.000000 19 H 2.706365 3.472044 3.830989 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5247938 0.6783053 0.6023927 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0941835294 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.101223576962 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.48D-05 Max=3.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035309 0.000010972 0.000167475 2 6 0.000035309 -0.000010970 0.000167484 3 6 0.000023258 0.000019811 -0.000044915 4 6 0.000003666 -0.000008801 -0.000271510 5 6 0.000003666 0.000008802 -0.000271489 6 6 0.000023255 -0.000019811 -0.000044915 7 6 0.000027663 0.000019153 0.000343959 8 6 0.000027662 -0.000019151 0.000343961 9 1 0.000001796 0.000001771 -0.000003959 10 1 -0.000010176 0.000003287 -0.000037984 11 1 -0.000010177 -0.000003288 -0.000037976 12 1 0.000001795 -0.000001771 -0.000003951 13 1 0.000006609 -0.000034870 0.000026719 14 1 0.000006610 0.000034872 0.000026727 15 16 -0.000089490 -0.000000010 0.000049905 16 8 0.000439513 0.000000003 -0.000310520 17 8 -0.000542254 0.000000009 -0.000225402 18 1 0.000007995 0.000007262 0.000063195 19 1 0.000007993 -0.000007271 0.000063195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542254 RMS 0.000139642 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 = 0.032091270 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 = 19.29495 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739371 0.709779 -0.135755 2 6 0 0.739371 -0.709779 -0.135756 3 6 0 1.943602 -1.409222 -0.167205 4 6 0 3.152024 -0.697842 -0.194167 5 6 0 3.152024 0.697842 -0.194165 6 6 0 1.943602 1.409222 -0.167202 7 6 0 -0.606982 1.347387 -0.078689 8 6 0 -0.606982 -1.347387 -0.078692 9 1 0 1.949131 -2.497619 -0.166803 10 1 0 4.095380 -1.242442 -0.213502 11 1 0 4.095380 1.242441 -0.213499 12 1 0 1.949132 2.497619 -0.166798 13 1 0 -0.669667 2.101313 0.733019 14 1 0 -0.669667 -2.101314 0.733015 15 16 0 -1.745250 0.000000 0.160226 16 8 0 -2.723464 0.000001 -0.905548 17 8 0 -2.205898 -0.000001 1.531000 18 1 0 -0.824628 1.924700 -1.001247 19 1 0 -0.824628 -1.924698 -1.001250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419558 0.000000 3 C 2.437483 1.392976 0.000000 4 C 2.793868 2.413389 1.402523 0.000000 5 C 2.413389 2.793868 2.429142 1.395684 0.000000 6 C 1.392976 2.437483 2.818444 2.429142 1.402523 7 C 1.490795 2.459239 3.756622 4.280937 3.816460 8 C 2.459239 1.490795 2.552868 3.816460 4.280937 9 H 3.428102 2.158901 1.088411 2.164924 3.414479 10 H 3.883298 3.398907 2.158729 1.089442 2.157544 11 H 3.398907 3.883298 3.415203 2.157544 1.089442 12 H 2.158901 3.428102 3.906845 3.414479 2.164924 13 H 2.162527 3.262269 4.468046 4.827034 4.175490 14 H 3.262268 2.162527 2.849309 4.175490 4.827034 15 S 2.600910 2.600910 3.962416 4.959422 4.959422 16 O 3.617678 3.617678 4.930777 5.959397 5.959397 17 O 3.457813 3.457813 4.699803 5.671905 5.671905 18 H 2.161297 3.183653 4.412908 4.831445 4.239141 19 H 3.183653 2.161297 2.936740 4.239141 4.831445 6 7 8 9 10 6 C 0.000000 7 C 2.552868 0.000000 8 C 3.756622 2.694774 0.000000 9 H 3.906845 4.617959 2.804374 0.000000 10 H 3.415203 5.370065 4.705465 2.486772 0.000000 11 H 2.158729 4.705465 5.370065 4.312379 2.484883 12 H 1.088411 2.804374 4.617959 4.995237 4.312379 13 H 2.849309 1.109596 3.543492 5.368236 5.897650 14 H 4.468045 3.543492 1.109596 2.797290 4.933481 15 S 3.962416 1.779940 1.779940 4.471409 5.983000 16 O 4.930777 2.641712 2.641712 5.349486 6.965575 17 O 4.699803 2.638766 2.638766 5.136623 6.655302 18 H 2.936740 1.109852 3.406616 5.286486 5.904050 19 H 4.412908 3.406616 1.109852 2.952673 5.029165 11 12 13 14 15 11 H 0.000000 12 H 2.486772 0.000000 13 H 4.933480 2.797290 0.000000 14 H 5.897649 5.368236 4.202628 0.000000 15 S 5.983000 4.471409 2.429092 2.429092 0.000000 16 O 6.965575 5.349486 3.364298 3.364298 1.446644 17 O 6.655302 5.136622 2.722554 2.722554 1.446104 18 H 5.029165 2.952674 1.750109 4.386396 2.429204 19 H 5.904050 5.286487 4.386396 1.750109 2.429204 16 17 18 19 16 O 0.000000 17 O 2.490912 0.000000 18 H 2.705403 3.467658 0.000000 19 H 2.705403 3.467658 3.849398 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5252309 0.6778976 0.6019968 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0705230995 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.101293111135 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 0.000032524 0.000011191 0.000152126 2 6 0.000032525 -0.000011193 0.000152120 3 6 0.000019330 0.000019548 -0.000041006 4 6 -0.000001344 -0.000008723 -0.000246751 5 6 -0.000001345 0.000008722 -0.000246772 6 6 0.000019332 -0.000019548 -0.000041003 7 6 0.000024010 0.000017229 0.000313970 8 6 0.000024011 -0.000017233 0.000313969 9 1 0.000001481 0.000001751 -0.000003597 10 1 -0.000010637 0.000003275 -0.000034430 11 1 -0.000010635 -0.000003274 -0.000034435 12 1 0.000001482 -0.000001751 -0.000003603 13 1 0.000006027 -0.000033750 0.000022301 14 1 0.000006026 0.000033749 0.000022294 15 16 -0.000081350 0.000000009 0.000045637 16 8 0.000410676 -0.000000003 -0.000272927 17 8 -0.000487399 -0.000000008 -0.000217643 18 1 0.000007641 0.000004891 0.000059875 19 1 0.000007643 -0.000004882 0.000059876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487399 RMS 0.000127353 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 = 0.035372115 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.53926 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740177 0.709746 -0.129690 2 6 0 0.740177 -0.709746 -0.129691 3 6 0 1.944242 -1.409178 -0.168839 4 6 0 3.152453 -0.697852 -0.203978 5 6 0 3.152453 0.697851 -0.203977 6 6 0 1.944242 1.409178 -0.168837 7 6 0 -0.605651 1.347761 -0.066215 8 6 0 -0.605652 -1.347761 -0.066218 9 1 0 1.949739 -2.497578 -0.168525 10 1 0 4.095651 -1.242451 -0.229861 11 1 0 4.095652 1.242451 -0.229859 12 1 0 1.949739 2.497577 -0.168521 13 1 0 -0.667148 2.094267 0.752490 14 1 0 -0.667148 -2.094268 0.752486 15 16 0 -1.745804 0.000000 0.160777 16 8 0 -2.712643 0.000001 -0.915334 17 8 0 -2.221047 -0.000001 1.526608 18 1 0 -0.823071 1.933846 -0.983321 19 1 0 -0.823071 -1.933843 -0.983325 --------------------------------------------------------------------- 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 2.162337 3.259033 4.465683 4.827018 4.177816 14 H 3.259033 2.162337 2.852639 4.177816 4.827018 15 S 2.601579 2.601579 3.963694 4.961145 4.961145 16 O 3.611502 3.611502 4.922359 5.949149 5.949149 17 O 3.466398 3.466398 4.712743 5.688270 5.688270 18 H 2.161215 3.187633 4.415564 4.830941 4.235546 19 H 3.187633 2.161215 2.932010 4.235546 4.830941 6 7 8 9 10 6 C 0.000000 7 C 2.552697 0.000000 8 C 3.756754 2.695522 0.000000 9 H 3.906759 4.618129 2.804026 0.000000 10 H 3.415175 5.370124 4.705329 2.486774 0.000000 11 H 2.158723 4.705329 5.370124 4.312368 2.484902 12 H 1.088414 2.804026 4.618129 4.995155 4.312368 13 H 2.852639 1.109653 3.538590 5.364829 5.897707 14 H 4.465683 3.538590 1.109653 2.803394 4.937090 15 S 3.963694 1.779869 1.779869 4.472512 5.984888 16 O 4.922359 2.641378 2.641377 5.341669 6.954598 17 O 4.712744 2.638760 2.638760 5.148477 6.673046 18 H 2.932010 1.109887 3.414277 5.290546 5.903422 19 H 4.415564 3.414277 1.109887 2.944515 5.023899 11 12 13 14 15 11 H 0.000000 12 H 2.486774 0.000000 13 H 4.937090 2.803394 0.000000 14 H 5.897708 5.364830 4.188535 0.000000 15 S 5.984888 4.472513 2.428904 2.428904 0.000000 16 O 6.954598 5.341669 3.369219 3.369219 1.446649 17 O 6.673046 5.148477 2.720261 2.720261 1.446150 18 H 5.023899 2.944515 1.750167 4.388967 2.429023 19 H 5.903422 5.290546 4.388967 1.750167 2.429023 16 17 18 19 16 O 0.000000 17 O 2.490934 0.000000 18 H 2.704600 3.463213 0.000000 19 H 2.704599 3.463213 3.867689 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5256263 0.6775262 0.6016363 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0489647784 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.101356183745 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.46D-05 Max=3.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.76D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029883 0.000011405 0.000137033 2 6 0.000029883 -0.000011404 0.000137035 3 6 0.000015783 0.000019307 -0.000037093 4 6 -0.000005692 -0.000008638 -0.000222403 5 6 -0.000005692 0.000008640 -0.000222383 6 6 0.000015781 -0.000019307 -0.000037094 7 6 0.000020456 0.000015472 0.000284179 8 6 0.000020455 -0.000015469 0.000284178 9 1 0.000001203 0.000001731 -0.000003258 10 1 -0.000011024 0.000003261 -0.000030949 11 1 -0.000011025 -0.000003261 -0.000030944 12 1 0.000001201 -0.000001732 -0.000003253 13 1 0.000005454 -0.000032568 0.000017923 14 1 0.000005455 0.000032569 0.000017930 15 16 -0.000073943 -0.000000010 0.000041452 16 8 0.000380991 0.000000003 -0.000236486 17 8 -0.000433775 0.000000010 -0.000208905 18 1 0.000007305 0.000002548 0.000056519 19 1 0.000007303 -0.000002557 0.000056519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433775 RMS 0.000115255 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 = 0.039259870 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.78356 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740961 0.709716 -0.123635 2 6 0 0.740961 -0.709716 -0.123637 3 6 0 1.944805 -1.409138 -0.170477 4 6 0 3.152750 -0.697860 -0.213775 5 6 0 3.152750 0.697860 -0.213774 6 6 0 1.944806 1.409138 -0.170474 7 6 0 -0.604332 1.348101 -0.053718 8 6 0 -0.604333 -1.348101 -0.053720 9 1 0 1.950271 -2.497540 -0.170250 10 1 0 4.095746 -1.242460 -0.246193 11 1 0 4.095746 1.242459 -0.246190 12 1 0 1.950272 2.497540 -0.170245 13 1 0 -0.664645 2.087088 0.771937 14 1 0 -0.664646 -2.087089 0.771934 15 16 0 -1.746299 0.000000 0.161324 16 8 0 -2.701645 0.000001 -0.925006 17 8 0 -2.236088 -0.000001 1.522055 18 1 0 -0.821540 1.942927 -0.965265 19 1 0 -0.821540 -1.942925 -0.965268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419432 0.000000 3 C 2.437412 1.393063 0.000000 4 C 2.793944 2.413502 1.402469 0.000000 5 C 2.413502 2.793944 2.429083 1.395720 0.000000 6 C 1.393063 2.437412 2.818275 2.429083 1.402469 7 C 1.490717 2.459535 3.756874 4.281033 3.816294 8 C 2.459535 1.490717 2.552540 3.816294 4.281033 9 H 3.427987 2.158916 1.088416 2.164878 3.414445 10 H 3.883374 3.399032 2.158718 1.089441 2.157576 11 H 3.399032 3.883374 3.415150 2.157576 1.089441 12 H 2.158916 3.427987 3.906682 3.414445 2.164878 13 H 2.162160 3.255748 4.463292 4.827015 4.180202 14 H 3.255748 2.162160 2.856044 4.180202 4.827015 15 S 2.602184 2.602184 3.964847 4.962700 4.962700 16 O 3.605195 3.605195 4.913704 5.938586 5.938586 17 O 3.474884 3.474884 4.725484 5.704357 5.704357 18 H 2.161147 3.191592 4.418222 4.830473 4.232010 19 H 3.191592 2.161147 2.927335 4.232010 4.830473 6 7 8 9 10 6 C 0.000000 7 C 2.552540 0.000000 8 C 3.756874 2.696201 0.000000 9 H 3.906682 4.618283 2.803711 0.000000 10 H 3.415150 5.370176 4.705204 2.486776 0.000000 11 H 2.158718 4.705204 5.370176 4.312357 2.484919 12 H 1.088416 2.803711 4.618283 4.995080 4.312357 13 H 2.856044 1.109706 3.533535 5.361374 5.897780 14 H 4.463292 3.533535 1.109706 2.809621 4.940780 15 S 3.964847 1.779805 1.779805 4.473509 5.986591 16 O 4.913704 2.641067 2.641067 5.333638 6.943272 17 O 4.725484 2.638762 2.638762 5.160156 6.690481 18 H 2.927335 1.109917 3.421835 5.294595 5.902834 19 H 4.418223 3.421835 1.109917 2.936425 5.018708 11 12 13 14 15 11 H 0.000000 12 H 2.486776 0.000000 13 H 4.940780 2.809621 0.000000 14 H 5.897779 5.361373 4.174178 0.000000 15 S 5.986591 4.473509 2.428737 2.428737 0.000000 16 O 6.943272 5.333639 3.374155 3.374155 1.446651 17 O 6.690480 5.160155 2.718097 2.718097 1.446195 18 H 5.018708 2.936425 1.750221 4.391299 2.428857 19 H 5.902834 5.294595 4.391299 1.750221 2.428857 16 17 18 19 16 O 0.000000 17 O 2.490953 0.000000 18 H 2.703956 3.458710 0.000000 19 H 2.703956 3.458710 3.885851 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5259807 0.6771912 0.6013110 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0295054467 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.101412872694 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.43D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.44D-05 Max=3.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027374 0.000011606 0.000122181 2 6 0.000027375 -0.000011608 0.000122183 3 6 0.000012612 0.000019092 -0.000033196 4 6 -0.000009396 -0.000008565 -0.000198364 5 6 -0.000009396 0.000008564 -0.000198382 6 6 0.000012615 -0.000019092 -0.000033194 7 6 0.000016992 0.000013865 0.000254576 8 6 0.000016992 -0.000013867 0.000254578 9 1 0.000000953 0.000001715 -0.000002902 10 1 -0.000011344 0.000003251 -0.000027512 11 1 -0.000011342 -0.000003251 -0.000027516 12 1 0.000000954 -0.000001714 -0.000002906 13 1 0.000004889 -0.000031330 0.000013614 14 1 0.000004887 0.000031329 0.000013607 15 16 -0.000067306 0.000000011 0.000037334 16 8 0.000350507 -0.000000003 -0.000201104 17 8 -0.000381323 -0.000000010 -0.000199250 18 1 0.000006978 0.000000267 0.000053125 19 1 0.000006980 -0.000000259 0.000053125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381323 RMS 0.000103344 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 = 0.043969745 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.02787 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.741722 0.709689 -0.117589 2 6 0 0.741722 -0.709689 -0.117590 3 6 0 1.945292 -1.409102 -0.172114 4 6 0 3.152916 -0.697868 -0.223558 5 6 0 3.152916 0.697868 -0.223557 6 6 0 1.945292 1.409102 -0.172112 7 6 0 -0.603026 1.348405 -0.041199 8 6 0 -0.603026 -1.348405 -0.041202 9 1 0 1.950730 -2.497507 -0.171973 10 1 0 4.095665 -1.242467 -0.262497 11 1 0 4.095665 1.242467 -0.262495 12 1 0 1.950730 2.497507 -0.171969 13 1 0 -0.662161 2.079780 0.791357 14 1 0 -0.662161 -2.079781 0.791353 15 16 0 -1.746736 0.000000 0.161867 16 8 0 -2.690472 0.000001 -0.934562 17 8 0 -2.251020 -0.000001 1.517339 18 1 0 -0.820033 1.951940 -0.947083 19 1 0 -0.820033 -1.951937 -0.947087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419379 0.000000 3 C 2.437382 1.393101 0.000000 4 C 2.793976 2.413550 1.402446 0.000000 5 C 2.413550 2.793976 2.429058 1.395736 0.000000 6 C 1.393101 2.437382 2.818204 2.429058 1.402446 7 C 1.490685 2.459662 3.756981 4.281073 3.816222 8 C 2.459662 1.490685 2.552400 3.816222 4.281073 9 H 3.427939 2.158923 1.088419 2.164858 3.414430 10 H 3.883406 3.399085 2.158713 1.089440 2.157589 11 H 3.399085 3.883406 3.415127 2.157589 1.089440 12 H 2.158923 3.427939 3.906612 3.414430 2.164858 13 H 2.161994 3.252416 4.460872 4.827027 4.182648 14 H 3.252416 2.161994 2.859526 4.182648 4.827027 15 S 2.602725 2.602725 3.965877 4.964087 4.964087 16 O 3.598758 3.598758 4.904814 5.927709 5.927709 17 O 3.483269 3.483268 4.738022 5.720163 5.720163 18 H 2.161093 3.195529 4.420882 4.830040 4.228535 19 H 3.195529 2.161093 2.922717 4.228534 4.830040 6 7 8 9 10 6 C 0.000000 7 C 2.552400 0.000000 8 C 3.756981 2.696810 0.000000 9 H 3.906612 4.618420 2.803427 0.000000 10 H 3.415127 5.370222 4.705092 2.486778 0.000000 11 H 2.158713 4.705092 5.370222 4.312348 2.484934 12 H 1.088419 2.803427 4.618420 4.995014 4.312348 13 H 2.859526 1.109755 3.528328 5.357868 5.897867 14 H 4.460872 3.528328 1.109755 2.815970 4.944553 15 S 3.965877 1.779748 1.779748 4.474398 5.988109 16 O 4.904814 2.640781 2.640780 5.325396 6.931598 17 O 4.738022 2.638774 2.638774 5.171655 6.707604 18 H 2.922717 1.109942 3.429283 5.298631 5.902285 19 H 4.420881 3.429283 1.109942 2.928408 5.013591 11 12 13 14 15 11 H 0.000000 12 H 2.486778 0.000000 13 H 4.944553 2.815971 0.000000 14 H 5.897867 5.357869 4.159561 0.000000 15 S 5.988109 4.474398 2.428589 2.428589 0.000000 16 O 6.931598 5.325396 3.379101 3.379101 1.446649 17 O 6.707604 5.171655 2.716066 2.716066 1.446239 18 H 5.013591 2.928408 1.750269 4.393388 2.428707 19 H 5.902285 5.298631 4.393388 1.750269 2.428707 16 17 18 19 16 O 0.000000 17 O 2.490971 0.000000 18 H 2.703473 3.454153 0.000000 19 H 2.703473 3.454153 3.903877 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5262949 0.6768924 0.6010209 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0121435336 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.101463248628 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.43D-05 Max=3.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.79D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024999 0.000011782 0.000107558 2 6 0.000024997 -0.000011781 0.000107555 3 6 0.000009829 0.000018896 -0.000029316 4 6 -0.000012474 -0.000008491 -0.000174674 5 6 -0.000012474 0.000008493 -0.000174659 6 6 0.000009826 -0.000018897 -0.000029314 7 6 0.000013613 0.000012417 0.000225145 8 6 0.000013613 -0.000012415 0.000225140 9 1 0.000000735 0.000001699 -0.000002560 10 1 -0.000011595 0.000003241 -0.000024129 11 1 -0.000011596 -0.000003241 -0.000024127 12 1 0.000000734 -0.000001699 -0.000002557 13 1 0.000004331 -0.000030029 0.000009345 14 1 0.000004333 0.000030030 0.000009352 15 16 -0.000061445 -0.000000013 0.000033302 16 8 0.000319232 0.000000005 -0.000166747 17 8 -0.000329988 0.000000011 -0.000188697 18 1 0.000006666 -0.000001983 0.000049693 19 1 0.000006664 0.000001976 0.000049693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329988 RMS 0.000091617 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 23 Maximum DWI gradient std dev = 0.049794365 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.27218 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742461 0.709666 -0.111550 2 6 0 0.742461 -0.709666 -0.111551 3 6 0 1.945701 -1.409070 -0.173752 4 6 0 3.152950 -0.697875 -0.233329 5 6 0 3.152950 0.697875 -0.233327 6 6 0 1.945701 1.409070 -0.173749 7 6 0 -0.601732 1.348673 -0.028662 8 6 0 -0.601732 -1.348673 -0.028664 9 1 0 1.951113 -2.497477 -0.173695 10 1 0 4.095407 -1.242474 -0.278777 11 1 0 4.095408 1.242473 -0.278774 12 1 0 1.951114 2.497477 -0.173690 13 1 0 -0.659696 2.072344 0.810740 14 1 0 -0.659697 -2.072345 0.810737 15 16 0 -1.747114 0.000000 0.162405 16 8 0 -2.679126 0.000001 -0.943999 17 8 0 -2.265840 -0.000001 1.512463 18 1 0 -0.818549 1.960878 -0.928780 19 1 0 -0.818550 -1.960877 -0.928783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419332 0.000000 3 C 2.437355 1.393134 0.000000 4 C 2.794004 2.413592 1.402426 0.000000 5 C 2.413592 2.794004 2.429036 1.395750 0.000000 6 C 1.393134 2.437355 2.818140 2.429036 1.402426 7 C 1.490656 2.459773 3.757075 4.281108 3.816158 8 C 2.459773 1.490656 2.552276 3.816158 4.281108 9 H 3.427896 2.158929 1.088421 2.164841 3.414417 10 H 3.883435 3.399132 2.158709 1.089440 2.157601 11 H 3.399132 3.883435 3.415106 2.157601 1.089440 12 H 2.158929 3.427896 3.906551 3.414417 2.164841 13 H 2.161841 3.249038 4.458426 4.827056 4.185154 14 H 3.249037 2.161841 2.863084 4.185154 4.827055 15 S 2.603202 2.603202 3.966782 4.965306 4.965306 16 O 3.592193 3.592193 4.895691 5.916519 5.916519 17 O 3.491549 3.491549 4.750355 5.735686 5.735686 18 H 2.161053 3.199441 4.423539 4.829641 4.225120 19 H 3.199441 2.161053 2.918158 4.225120 4.829641 6 7 8 9 10 6 C 0.000000 7 C 2.552276 0.000000 8 C 3.757075 2.697347 0.000000 9 H 3.906551 4.618542 2.803177 0.000000 10 H 3.415106 5.370262 4.704992 2.486780 0.000000 11 H 2.158709 4.704992 5.370262 4.312340 2.484947 12 H 1.088421 2.803177 4.618542 4.994955 4.312340 13 H 2.863084 1.109799 3.522970 5.354317 5.897972 14 H 4.458426 3.522970 1.109799 2.822441 4.948408 15 S 3.966782 1.779699 1.779699 4.475180 5.989444 16 O 4.895691 2.640517 2.640517 5.316943 6.919579 17 O 4.750355 2.638796 2.638796 5.182973 6.724414 18 H 2.918158 1.109963 3.436619 5.302652 5.901774 19 H 4.423540 3.436619 1.109963 2.920467 5.008551 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 4.948408 2.822440 0.000000 14 H 5.897972 5.354316 4.144690 0.000000 15 S 5.989444 4.475180 2.428461 2.428461 0.000000 16 O 6.919579 5.316943 3.384053 3.384053 1.446644 17 O 6.724414 5.182973 2.714171 2.714171 1.446282 18 H 5.008551 2.920467 1.750311 4.395230 2.428572 19 H 5.901774 5.302652 4.395230 1.750311 2.428572 16 17 18 19 16 O 0.000000 17 O 2.490986 0.000000 18 H 2.703150 3.449546 0.000000 19 H 2.703150 3.449546 3.921755 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5265697 0.6766299 0.6007660 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9968808343 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.101507374853 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.42D-05 Max=3.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.11D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022762 0.000011961 0.000093132 2 6 0.000022763 -0.000011963 0.000093135 3 6 0.000007395 0.000018725 -0.000025451 4 6 -0.000014923 -0.000008416 -0.000151241 5 6 -0.000014924 0.000008414 -0.000151255 6 6 0.000007398 -0.000018725 -0.000025457 7 6 0.000010328 0.000011145 0.000195849 8 6 0.000010329 -0.000011146 0.000195852 9 1 0.000000544 0.000001686 -0.000002224 10 1 -0.000011785 0.000003233 -0.000020781 11 1 -0.000011783 -0.000003232 -0.000020782 12 1 0.000000546 -0.000001686 -0.000002226 13 1 0.000003787 -0.000028673 0.000005146 14 1 0.000003786 0.000028672 0.000005140 15 16 -0.000056265 0.000000014 0.000029257 16 8 0.000287112 -0.000000004 -0.000133427 17 8 -0.000279786 -0.000000011 -0.000177110 18 1 0.000006356 -0.000004171 0.000046222 19 1 0.000006358 0.000004178 0.000046221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287112 RMS 0.000080076 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 = 0.057186854 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 = 20.51648 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743176 0.709645 -0.105517 2 6 0 0.743176 -0.709645 -0.105518 3 6 0 1.946033 -1.409043 -0.175388 4 6 0 3.152853 -0.697881 -0.243085 5 6 0 3.152853 0.697881 -0.243084 6 6 0 1.946033 1.409043 -0.175386 7 6 0 -0.600450 1.348906 -0.016107 8 6 0 -0.600450 -1.348905 -0.016109 9 1 0 1.951421 -2.497452 -0.175416 10 1 0 4.094974 -1.242480 -0.295030 11 1 0 4.094975 1.242479 -0.295029 12 1 0 1.951422 2.497452 -0.175412 13 1 0 -0.657253 2.064783 0.830083 14 1 0 -0.657254 -2.064784 0.830079 15 16 0 -1.747433 0.000000 0.162939 16 8 0 -2.667609 0.000001 -0.953318 17 8 0 -2.280545 -0.000001 1.507425 18 1 0 -0.817088 1.969740 -0.910359 19 1 0 -0.817089 -1.969738 -0.910363 --------------------------------------------------------------------- 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 3.816102 4.281138 9 H 3.427859 2.158933 1.088422 2.164826 3.414406 10 H 3.883459 3.399173 2.158705 1.089439 2.157612 11 H 3.399173 3.883459 3.415089 2.157612 1.089439 12 H 2.158933 3.427859 3.906498 3.414406 2.164826 13 H 2.161700 3.245613 4.455955 4.827102 4.187722 14 H 3.245613 2.161700 2.866716 4.187722 4.827102 15 S 2.603614 2.603613 3.967564 4.966357 4.966357 16 O 3.585501 3.585501 4.886335 5.905019 5.905019 17 O 3.499725 3.499724 4.762480 5.750925 5.750925 18 H 2.161026 3.203327 4.426194 4.829275 4.221767 19 H 3.203326 2.161026 2.913659 4.221767 4.829274 6 7 8 9 10 6 C 0.000000 7 C 2.552169 0.000000 8 C 3.757157 2.697811 0.000000 9 H 3.906498 4.618646 2.802960 0.000000 10 H 3.415089 5.370297 4.704906 2.486782 0.000000 11 H 2.158705 4.704906 5.370297 4.312332 2.484959 12 H 1.088422 2.802960 4.618646 4.994904 4.312332 13 H 2.866716 1.109839 3.517461 5.350719 5.898095 14 H 4.455955 3.517462 1.109839 2.829029 4.952346 15 S 3.967564 1.779656 1.779656 4.475855 5.990594 16 O 4.886335 2.640275 2.640275 5.308281 6.907216 17 O 4.762481 2.638829 2.638829 5.194107 6.740908 18 H 2.913659 1.109980 3.443839 5.306656 5.901300 19 H 4.426194 3.443838 1.109980 2.912607 5.003589 11 12 13 14 15 11 H 0.000000 12 H 2.486782 0.000000 13 H 4.952346 2.829029 0.000000 14 H 5.898096 5.350719 4.129567 0.000000 15 S 5.990594 4.475855 2.428354 2.428354 0.000000 16 O 6.907216 5.308280 3.389007 3.389007 1.446635 17 O 6.740909 5.194108 2.712416 2.712416 1.446323 18 H 5.003589 2.912606 1.750348 4.396824 2.428454 19 H 5.901300 5.306655 4.396824 1.750348 2.428454 16 17 18 19 16 O 0.000000 17 O 2.490999 0.000000 18 H 2.702988 3.444890 0.000000 19 H 2.702988 3.444890 3.939479 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5268056 0.6764035 0.6005461 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9837110204 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.101545307127 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.72D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.52D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.41D-05 Max=3.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.12D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.34D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020641 0.000012092 0.000078872 2 6 0.000020640 -0.000012090 0.000078866 3 6 0.000005361 0.000018576 -0.000021616 4 6 -0.000016782 -0.000008368 -0.000128092 5 6 -0.000016781 0.000008369 -0.000128078 6 6 0.000005357 -0.000018576 -0.000021606 7 6 0.000007113 0.000010024 0.000166696 8 6 0.000007113 -0.000010023 0.000166696 9 1 0.000000386 0.000001674 -0.000001888 10 1 -0.000011905 0.000003224 -0.000017476 11 1 -0.000011907 -0.000003225 -0.000017476 12 1 0.000000385 -0.000001674 -0.000001886 13 1 0.000003248 -0.000027259 0.000000986 14 1 0.000003250 0.000027260 0.000000993 15 16 -0.000051867 -0.000000013 0.000025372 16 8 0.000254198 0.000000004 -0.000101053 17 8 -0.000230575 0.000000012 -0.000164725 18 1 0.000006063 -0.000006324 0.000042708 19 1 0.000006061 0.000006317 0.000042708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254198 RMS 0.000068743 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 = 0.066934115 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 = 20.76079 # 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 0.697454 0.732722 -0.667269 2 6 0 0.697454 -0.732721 -0.667270 3 6 0 1.846403 -1.414259 -0.077531 4 6 0 2.895983 -0.725179 0.426633 5 6 0 2.895984 0.725178 0.426634 6 6 0 1.846404 1.414259 -0.077529 7 6 0 -0.429299 1.421899 -1.023572 8 6 0 -0.429299 -1.421897 -1.023575 9 1 0 1.828385 -2.504138 -0.077838 10 1 0 3.763579 -1.231421 0.848712 11 1 0 3.763580 1.231419 0.848713 12 1 0 1.828386 2.504138 -0.077836 13 1 0 -0.543802 2.475907 -0.798378 14 1 0 -0.543803 -2.475905 -0.798382 15 16 0 -1.775480 0.000000 0.359265 16 8 0 -3.084206 0.000001 -0.202265 17 8 0 -1.377224 -0.000002 1.724210 18 1 0 -1.142247 1.089299 -1.772466 19 1 0 -1.142247 -1.089297 -1.772468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465443 0.000000 3 C 2.505475 1.460264 0.000000 4 C 2.855806 2.455649 1.353008 0.000000 5 C 2.455649 2.855806 2.435773 1.450356 0.000000 6 C 1.460264 2.505474 2.828517 2.435773 1.353008 7 C 1.368023 2.457419 3.757340 4.215511 3.694053 8 C 2.457419 1.368024 2.464524 3.694052 4.215512 9 H 3.479037 2.182740 1.090028 2.135170 3.438421 10 H 3.944259 3.456591 2.137034 1.089566 2.181547 11 H 3.456591 3.944258 3.396042 2.181548 1.089565 12 H 2.182739 3.479036 3.918438 3.438421 2.135171 13 H 2.143968 3.442847 4.622346 4.855895 4.049424 14 H 3.442847 2.143968 2.712895 4.049423 4.855896 15 S 2.775979 2.775979 3.912666 4.727895 4.727896 16 O 3.879957 3.879957 5.130945 6.056737 6.056738 17 O 3.249669 3.249668 3.954512 4.524366 4.524367 18 H 2.175570 2.815264 4.251192 4.943245 4.612584 19 H 2.815265 2.175571 3.451150 4.612583 4.943245 6 7 8 9 10 6 C 0.000000 7 C 2.464524 0.000000 8 C 3.757340 2.843796 0.000000 9 H 3.918438 4.626588 2.676341 0.000000 10 H 3.396042 5.303374 4.595863 2.494649 0.000000 11 H 2.137034 4.595863 5.303374 4.307884 2.462840 12 H 1.090028 2.676341 4.626588 5.008276 4.307884 13 H 2.712896 1.083862 3.905982 5.563029 5.916985 14 H 4.622347 3.905982 1.083862 2.479366 4.776525 15 S 3.912667 2.397132 2.397132 4.410171 5.695360 16 O 5.130946 3.121678 3.121679 5.515410 7.036555 17 O 3.954513 3.235842 3.235842 4.449045 5.358240 18 H 3.451151 1.086167 2.715739 4.960767 6.026893 19 H 4.251193 2.715740 1.086167 3.701108 5.563983 11 12 13 14 15 11 H 0.000000 12 H 2.494650 0.000000 13 H 4.776525 2.479365 0.000000 14 H 5.916985 5.563029 4.951812 0.000000 15 S 5.695361 4.410172 2.997880 2.997879 0.000000 16 O 7.036556 5.515410 3.597098 3.597098 1.424107 17 O 5.358242 4.449047 3.631552 3.631550 1.421859 18 H 5.563983 3.701107 1.797126 3.744016 2.476254 19 H 6.026893 4.960767 3.744017 1.797126 2.476254 16 17 18 19 16 O 0.000000 17 O 2.573926 0.000000 18 H 2.724575 3.669950 0.000000 19 H 2.724576 3.669950 2.178596 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9899144 0.6992486 0.6531737 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4177656180 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.chk" B after Tr= -0.014230 0.000000 -0.026969 Rot= 0.999997 0.000000 0.002401 0.000000 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.376835405569E-02 A.U. after 18 cycles NFock= 17 Conv=0.69D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.94D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.51D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.90D-04 Max=5.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.26D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.08D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.60D-06 Max=6.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.72D-08 Max=8.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.31D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.13D-09 Max=2.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000160746 0.000134328 -0.000144235 2 6 0.000160126 -0.000134836 -0.000144583 3 6 -0.000012598 -0.000135587 0.000078867 4 6 0.000061335 0.000027500 0.000116859 5 6 0.000060792 -0.000027522 0.000116610 6 6 -0.000012689 0.000135677 0.000078720 7 6 0.001477766 0.001538558 -0.002360733 8 6 0.001478107 -0.001538218 -0.002360396 9 1 0.000014162 -0.000010661 0.000024872 10 1 0.000000683 0.000009313 0.000013665 11 1 0.000000854 -0.000009266 0.000013753 12 1 0.000014260 0.000010674 0.000024965 13 1 0.000258758 0.000145989 -0.000377896 14 1 0.000258856 -0.000146030 -0.000377899 15 16 -0.003908493 -0.000000025 0.004247247 16 8 -0.000431312 0.000000005 -0.000400867 17 8 0.000246989 0.000000010 0.000982413 18 1 0.000085864 0.000108222 0.000234395 19 1 0.000085794 -0.000108131 0.000234244 ------------------------------------------------------------------- Cartesian Forces: Max 0.004247247 RMS 0.000989085 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 = 0.000004083 at pt 20 Maximum DWI gradient std dev = 0.054384952 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 0.24425 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696140 0.734877 -0.668846 2 6 0 0.696140 -0.734875 -0.668847 3 6 0 1.847400 -1.414800 -0.076504 4 6 0 2.895802 -0.725959 0.427085 5 6 0 2.895803 0.725958 0.427086 6 6 0 1.847401 1.414800 -0.076502 7 6 0 -0.417805 1.430188 -1.036610 8 6 0 -0.417805 -1.430186 -1.036612 9 1 0 1.829244 -2.504774 -0.076425 10 1 0 3.763814 -1.231073 0.849692 11 1 0 3.763815 1.231071 0.849693 12 1 0 1.829246 2.504774 -0.076422 13 1 0 -0.527334 2.486688 -0.821514 14 1 0 -0.527334 -2.486686 -0.821518 15 16 0 -1.783979 0.000000 0.368530 16 8 0 -3.086229 0.000001 -0.203968 17 8 0 -1.376247 -0.000002 1.728688 18 1 0 -1.147618 1.088668 -1.764280 19 1 0 -1.147618 -1.088664 -1.764283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469752 0.000000 3 C 2.509458 1.462384 0.000000 4 C 2.858954 2.457572 1.351759 0.000000 5 C 2.457572 2.858954 2.436308 1.451917 0.000000 6 C 1.462384 2.509458 2.829600 2.436308 1.351759 7 C 1.363665 2.462442 3.761238 4.215610 3.690303 8 C 2.462442 1.363665 2.460325 3.690303 4.215610 9 H 3.482847 2.183445 1.090125 2.134304 3.439288 10 H 3.947345 3.458727 2.136407 1.089578 2.182203 11 H 3.458727 3.947345 3.395750 2.182203 1.089578 12 H 2.183445 3.482847 3.919616 3.439288 2.134304 13 H 2.142205 3.449444 4.627744 4.857774 4.046855 14 H 3.449444 2.142205 2.709862 4.046855 4.857774 15 S 2.786967 2.786967 3.922579 4.736117 4.736117 16 O 3.881040 3.881040 5.134063 6.058874 6.058874 17 O 3.253153 3.253152 3.956295 4.524554 4.524555 18 H 2.173612 2.815089 4.252773 4.944108 4.613339 19 H 2.815089 2.173612 3.453273 4.613339 4.944108 6 7 8 9 10 6 C 0.000000 7 C 2.460325 0.000000 8 C 3.761238 2.860374 0.000000 9 H 3.919616 4.631966 2.669444 0.000000 10 H 3.395750 5.303431 4.591702 2.494507 0.000000 11 H 2.136407 4.591702 5.303431 4.307760 2.462144 12 H 1.090125 2.669444 4.631967 5.009549 4.307760 13 H 2.709862 1.083723 3.924305 5.569858 5.918499 14 H 4.627744 3.924305 1.083723 2.471630 4.773202 15 S 3.922580 2.426168 2.426168 4.418966 5.703075 16 O 5.134064 3.139939 3.139940 5.518337 7.039093 17 O 3.956296 3.257441 3.257441 4.450561 5.358022 18 H 3.453273 1.085711 2.721535 4.962196 6.027953 19 H 4.252773 2.721535 1.085711 3.703504 5.565546 11 12 13 14 15 11 H 0.000000 12 H 2.494507 0.000000 13 H 4.773202 2.471630 0.000000 14 H 5.918499 5.569858 4.973375 0.000000 15 S 5.703076 4.418968 3.029683 3.029683 0.000000 16 O 7.039094 5.518338 3.621177 3.621177 1.422536 17 O 5.358023 4.450563 3.661667 3.661667 1.419955 18 H 5.565547 3.703504 1.796670 3.749228 2.477707 19 H 6.027953 4.962196 3.749228 1.796670 2.477708 16 17 18 19 16 O 0.000000 17 O 2.580542 0.000000 18 H 2.716244 3.665828 0.000000 19 H 2.716245 3.665828 2.177332 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9745203 0.6972196 0.6516936 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1098227475 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.chk" B after Tr= 0.000256 0.000000 -0.000267 Rot= 1.000000 0.000000 0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.318119360827E-02 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.54D-03 Max=3.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.61D-04 Max=5.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.38D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.29D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=5.08D-08 Max=6.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.40D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.35D-09 Max=2.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052629 0.000357802 -0.000336994 2 6 -0.000052616 -0.000357805 -0.000336978 3 6 0.000141450 -0.000160143 0.000195501 4 6 0.000024302 -0.000083764 0.000164051 5 6 0.000024302 0.000083767 0.000164056 6 6 0.000141435 0.000160135 0.000195508 7 6 0.002754967 0.002283734 -0.003676090 8 6 0.002754940 -0.002283728 -0.003676093 9 1 0.000020852 -0.000013891 0.000035847 10 1 0.000002401 0.000010720 0.000024790 11 1 0.000002398 -0.000010719 0.000024789 12 1 0.000020848 0.000013891 0.000035846 13 1 0.000408093 0.000217228 -0.000587559 14 1 0.000408089 -0.000217218 -0.000587564 15 16 -0.006247545 -0.000000009 0.006827201 16 8 -0.000712396 -0.000000001 -0.000608582 17 8 0.000338049 0.000000001 0.001652380 18 1 0.000011529 0.000082107 0.000244945 19 1 0.000011531 -0.000082109 0.000244945 ------------------------------------------------------------------- Cartesian Forces: Max 0.006827201 RMS 0.001589357 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003101 at pt 14 Maximum DWI gradient std dev = 0.030177768 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 0.48847 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695175 0.736694 -0.670346 2 6 0 0.695175 -0.736693 -0.670348 3 6 0 1.848320 -1.415247 -0.075618 4 6 0 2.895701 -0.726586 0.427621 5 6 0 2.895701 0.726585 0.427622 6 6 0 1.848321 1.415247 -0.075616 7 6 0 -0.406652 1.438094 -1.049819 8 6 0 -0.406652 -1.438092 -1.049822 9 1 0 1.830044 -2.505299 -0.074967 10 1 0 3.763949 -1.230758 0.850876 11 1 0 3.763950 1.230756 0.850878 12 1 0 1.830046 2.505299 -0.074964 13 1 0 -0.509909 2.497322 -0.846067 14 1 0 -0.509909 -2.497321 -0.846072 15 16 0 -1.792555 0.000000 0.377939 16 8 0 -3.088249 0.000001 -0.205604 17 8 0 -1.375403 -0.000002 1.733375 18 1 0 -1.151670 1.088955 -1.757613 19 1 0 -1.151670 -1.088951 -1.757615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473387 0.000000 3 C 2.512827 1.464201 0.000000 4 C 2.861649 2.459258 1.350744 0.000000 5 C 2.459258 2.861649 2.436740 1.453171 0.000000 6 C 1.464201 2.512827 2.830494 2.436740 1.350744 7 C 1.360141 2.467330 3.765039 4.215946 3.687087 8 C 2.467330 1.360141 2.456521 3.687087 4.215946 9 H 3.486104 2.184118 1.090205 2.133550 3.439955 10 H 3.949983 3.460578 2.135899 1.089583 2.182702 11 H 3.460578 3.949983 3.395491 2.182702 1.089583 12 H 2.184118 3.486104 3.920588 3.439955 2.133550 13 H 2.140775 3.455714 4.632822 4.859428 4.044252 14 H 3.455714 2.140775 2.706608 4.044252 4.859428 15 S 2.798289 2.798289 3.932507 4.744485 4.744485 16 O 3.882396 3.882396 5.137074 6.061069 6.061069 17 O 3.256976 3.256975 3.958252 4.524958 4.524958 18 H 2.171882 2.815310 4.254418 4.944961 4.613868 19 H 2.815310 2.171882 3.454783 4.613868 4.944961 6 7 8 9 10 6 C 0.000000 7 C 2.456521 0.000000 8 C 3.765039 2.876186 0.000000 9 H 3.920588 4.637186 2.663096 0.000000 10 H 3.395492 5.303709 4.587979 2.494319 0.000000 11 H 2.135899 4.587979 5.303709 4.307584 2.461514 12 H 1.090205 2.663096 4.637186 5.010597 4.307584 13 H 2.706608 1.083578 3.942038 5.576396 5.919803 14 H 4.632822 3.942038 1.083578 2.463747 4.769663 15 S 3.932508 2.455064 2.455064 4.427739 5.710795 16 O 5.137075 3.157812 3.157812 5.521159 7.041558 17 O 3.958253 3.279142 3.279141 4.452135 5.357845 18 H 3.454783 1.085321 2.728000 4.963927 6.028980 19 H 4.254418 2.728000 1.085321 3.705127 5.566655 11 12 13 14 15 11 H 0.000000 12 H 2.494319 0.000000 13 H 4.769663 2.463747 0.000000 14 H 5.919803 5.576396 4.994643 0.000000 15 S 5.710795 4.427740 3.062678 3.062677 0.000000 16 O 7.041558 5.521160 3.646182 3.646183 1.421036 17 O 5.357846 4.452137 3.693133 3.693132 1.418176 18 H 5.566655 3.705127 1.796183 3.755547 2.481358 19 H 6.028980 4.963927 3.755547 1.796183 2.481358 16 17 18 19 16 O 0.000000 17 O 2.587176 0.000000 18 H 2.710146 3.663725 0.000000 19 H 2.710146 3.663725 2.177906 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9592968 0.6951109 0.6502220 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7978520536 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = 0.238057408939E-02 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.49D-03 Max=2.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.35D-04 Max=4.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.88D-06 Max=5.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.52D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.31D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.48D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.45D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081072 0.000411715 -0.000429437 2 6 -0.000081071 -0.000411720 -0.000429438 3 6 0.000208523 -0.000147286 0.000221210 4 6 0.000027839 -0.000103860 0.000216522 5 6 0.000027835 0.000103862 0.000216524 6 6 0.000208517 0.000147283 0.000221212 7 6 0.003402478 0.002601268 -0.004500133 8 6 0.003402469 -0.002601253 -0.004500134 9 1 0.000022963 -0.000012952 0.000043098 10 1 0.000000783 0.000010509 0.000036467 11 1 0.000000783 -0.000010509 0.000036468 12 1 0.000022963 0.000012952 0.000043098 13 1 0.000514685 0.000252995 -0.000739442 14 1 0.000514685 -0.000252993 -0.000739442 15 16 -0.007668236 -0.000000013 0.008437497 16 8 -0.000876210 0.000000001 -0.000698084 17 8 0.000336838 0.000000000 0.002128218 18 1 0.000007615 0.000089769 0.000217898 19 1 0.000007613 -0.000089768 0.000217898 ------------------------------------------------------------------- Cartesian Forces: Max 0.008437497 RMS 0.001946733 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002224 at pt 67 Maximum DWI gradient std dev = 0.016379325 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.73273 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694543 0.738197 -0.671802 2 6 0 0.694543 -0.738195 -0.671804 3 6 0 1.849185 -1.415583 -0.074870 4 6 0 2.895678 -0.727074 0.428252 5 6 0 2.895679 0.727073 0.428253 6 6 0 1.849185 1.415583 -0.074868 7 6 0 -0.395811 1.445491 -1.063234 8 6 0 -0.395811 -1.445489 -1.063237 9 1 0 1.830783 -2.505696 -0.073494 10 1 0 3.763981 -1.230489 0.852290 11 1 0 3.763982 1.230486 0.852291 12 1 0 1.830785 2.505696 -0.073491 13 1 0 -0.491710 2.507587 -0.871911 14 1 0 -0.491711 -2.507585 -0.871916 15 16 0 -1.801196 0.000000 0.387493 16 8 0 -3.090268 0.000001 -0.207122 17 8 0 -1.374752 -0.000002 1.738311 18 1 0 -1.154318 1.089966 -1.752673 19 1 0 -1.154318 -1.089962 -1.752676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476392 0.000000 3 C 2.515610 1.465736 0.000000 4 C 2.863937 2.460740 1.349935 0.000000 5 C 2.460740 2.863937 2.437059 1.454148 0.000000 6 C 1.465736 2.515610 2.831166 2.437059 1.349935 7 C 1.357334 2.471958 3.768635 4.216452 3.684367 8 C 2.471958 1.357334 2.453114 3.684367 4.216452 9 H 3.488818 2.184737 1.090269 2.132896 3.440428 10 H 3.952218 3.462176 2.135493 1.089580 2.183072 11 H 3.462176 3.952218 3.395255 2.183072 1.089580 12 H 2.184737 3.488818 3.921322 3.440428 2.132896 13 H 2.139622 3.461552 4.637491 4.860850 4.041665 14 H 3.461552 2.139622 2.703247 4.041665 4.860850 15 S 2.809939 2.809938 3.942452 4.752991 4.752991 16 O 3.884026 3.884026 5.139996 6.063323 6.063324 17 O 3.261221 3.261221 3.960462 4.525645 4.525645 18 H 2.170325 2.815802 4.256034 4.945759 4.614174 19 H 2.815802 2.170325 3.455733 4.614174 4.945759 6 7 8 9 10 6 C 0.000000 7 C 2.453114 0.000000 8 C 3.768635 2.890980 0.000000 9 H 3.921322 4.642110 2.657320 0.000000 10 H 3.395255 5.304146 4.584685 2.494089 0.000000 11 H 2.135493 4.584685 5.304146 4.307365 2.460975 12 H 1.090269 2.657321 4.642110 5.011392 4.307365 13 H 2.703247 1.083443 3.958865 5.582513 5.920894 14 H 4.637492 3.958865 1.083443 2.455903 4.766002 15 S 3.942453 2.483780 2.483780 4.436473 5.718508 16 O 5.139996 3.175291 3.175291 5.523868 7.043947 17 O 3.960463 3.300974 3.300974 4.453829 5.357770 18 H 3.455733 1.084923 2.734810 4.965809 6.029926 19 H 4.256034 2.734810 1.084923 3.706047 5.567338 11 12 13 14 15 11 H 0.000000 12 H 2.494089 0.000000 13 H 4.766002 2.455903 0.000000 14 H 5.920894 5.582513 5.015173 0.000000 15 S 5.718508 4.436474 3.096587 3.096586 0.000000 16 O 7.043947 5.523869 3.671844 3.671845 1.419604 17 O 5.357772 4.453831 3.725725 3.725724 1.416531 18 H 5.567338 3.706047 1.795673 3.762600 2.487326 19 H 6.029926 4.965809 3.762600 1.795673 2.487326 16 17 18 19 16 O 0.000000 17 O 2.593781 0.000000 18 H 2.706411 3.663822 0.000000 19 H 2.706411 3.663822 2.179928 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9442857 0.6929157 0.6487670 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4831408103 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.chk" B after Tr= 0.000342 0.000000 -0.000387 Rot= 1.000000 0.000000 0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.146252004942E-02 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=2.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=4.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.28D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.04D-08 Max=7.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.47D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.12D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048704 0.000396869 -0.000487294 2 6 -0.000048705 -0.000396872 -0.000487290 3 6 0.000241520 -0.000113936 0.000211547 4 6 0.000040117 -0.000096483 0.000264025 5 6 0.000040115 0.000096484 0.000264029 6 6 0.000241517 0.000113934 0.000211551 7 6 0.003696816 0.002621187 -0.004948618 8 6 0.003696810 -0.002621174 -0.004948619 9 1 0.000022649 -0.000010056 0.000046223 10 1 -0.000001736 0.000009263 0.000046639 11 1 -0.000001736 -0.000009263 0.000046639 12 1 0.000022649 0.000010056 0.000046223 13 1 0.000577217 0.000255152 -0.000832194 14 1 0.000577214 -0.000255150 -0.000832194 15 16 -0.008398900 -0.000000008 0.009317507 16 8 -0.000956256 -0.000000001 -0.000692374 17 8 0.000257484 -0.000000002 0.002441264 18 1 0.000020964 0.000096672 0.000166469 19 1 0.000020965 -0.000096672 0.000166467 ------------------------------------------------------------------- Cartesian Forces: Max 0.009317507 RMS 0.002128684 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001576 at pt 45 Maximum DWI gradient std dev = 0.011093522 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.97700 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694215 0.739433 -0.673277 2 6 0 0.694215 -0.739431 -0.673278 3 6 0 1.850015 -1.415811 -0.074239 4 6 0 2.895719 -0.727455 0.428984 5 6 0 2.895720 0.727454 0.428985 6 6 0 1.850016 1.415811 -0.074237 7 6 0 -0.385219 1.452304 -1.076858 8 6 0 -0.385219 -1.452301 -1.076861 9 1 0 1.831466 -2.505973 -0.072033 10 1 0 3.763915 -1.230268 0.853932 11 1 0 3.763916 1.230265 0.853933 12 1 0 1.831467 2.505973 -0.072030 13 1 0 -0.473003 2.517269 -0.898761 14 1 0 -0.473004 -2.517267 -0.898766 15 16 0 -1.809875 0.000000 0.397178 16 8 0 -3.092284 0.000001 -0.208479 17 8 0 -1.374356 -0.000002 1.743497 18 1 0 -1.155703 1.091416 -1.749405 19 1 0 -1.155703 -1.091412 -1.749408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478864 0.000000 3 C 2.517895 1.467042 0.000000 4 C 2.865896 2.462062 1.349283 0.000000 5 C 2.462062 2.865896 2.437277 1.454909 0.000000 6 C 1.467042 2.517895 2.831622 2.437277 1.349283 7 C 1.355080 2.476238 3.771949 4.217045 3.682055 8 C 2.476238 1.355080 2.450072 3.682055 4.217045 9 H 3.491058 2.185292 1.090322 2.132318 3.440742 10 H 3.954130 3.463574 2.135167 1.089570 2.183350 11 H 3.463574 3.954130 3.395031 2.183350 1.089570 12 H 2.185292 3.491058 3.921828 3.440742 2.132318 13 H 2.138678 3.466892 4.641699 4.862040 4.039139 14 H 3.466892 2.138678 2.699901 4.039139 4.862040 15 S 2.821897 2.821897 3.952411 4.761599 4.761599 16 O 3.885919 3.885919 5.142846 6.065619 6.065619 17 O 3.265968 3.265967 3.962985 4.526662 4.526663 18 H 2.168903 2.816425 4.257548 4.946483 4.614313 19 H 2.816425 2.168903 3.456265 4.614313 4.946483 6 7 8 9 10 6 C 0.000000 7 C 2.450072 0.000000 8 C 3.771949 2.904605 0.000000 9 H 3.921828 4.646646 2.652092 0.000000 10 H 3.395031 5.304663 4.581765 2.493831 0.000000 11 H 2.135167 4.581765 5.304663 4.307116 2.460533 12 H 1.090322 2.652092 4.646646 5.011945 4.307116 13 H 2.699901 1.083317 3.974533 5.588113 5.921776 14 H 4.641699 3.974533 1.083317 2.448304 4.762331 15 S 3.952411 2.512292 2.512292 4.445157 5.726195 16 O 5.142846 3.192407 3.192408 5.526466 7.046257 17 O 3.962986 3.322948 3.322948 4.455707 5.357864 18 H 3.456265 1.084530 2.741616 4.967691 6.030773 19 H 4.257548 2.741616 1.084530 3.706446 5.567701 11 12 13 14 15 11 H 0.000000 12 H 2.493831 0.000000 13 H 4.762331 2.448304 0.000000 14 H 5.921776 5.588113 5.034536 0.000000 15 S 5.726196 4.445158 3.131027 3.131027 0.000000 16 O 7.046257 5.526466 3.697804 3.697805 1.418236 17 O 5.357865 4.455709 3.759072 3.759071 1.415010 18 H 5.567701 3.706446 1.795197 3.769915 2.495386 19 H 6.030772 4.967691 3.769915 1.795197 2.495386 16 17 18 19 16 O 0.000000 17 O 2.600286 0.000000 18 H 2.704808 3.665975 0.000000 19 H 2.704808 3.665975 2.182828 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9295224 0.6906365 0.6473349 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1674400436 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = 0.493563166742E-03 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=2.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.96D-04 Max=3.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.65D-05 Max=7.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.70D-06 Max=6.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.00D-07 Max=2.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.26D-08 Max=6.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.35D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016928 0.000349914 -0.000533079 2 6 0.000016928 -0.000349915 -0.000533079 3 6 0.000255224 -0.000074684 0.000185825 4 6 0.000053364 -0.000078821 0.000306049 5 6 0.000053362 0.000078821 0.000306053 6 6 0.000255222 0.000074683 0.000185828 7 6 0.003762046 0.002451523 -0.005135802 8 6 0.003762042 -0.002451509 -0.005135802 9 1 0.000021152 -0.000006564 0.000046266 10 1 -0.000004504 0.000007573 0.000055059 11 1 -0.000004504 -0.000007573 0.000055059 12 1 0.000021152 0.000006564 0.000046266 13 1 0.000601930 0.000234624 -0.000875648 14 1 0.000601930 -0.000234623 -0.000875649 15 16 -0.008638803 -0.000000012 0.009674517 16 8 -0.000979508 0.000000001 -0.000618262 17 8 0.000121267 -0.000000001 0.002631700 18 1 0.000042386 0.000097602 0.000107349 19 1 0.000042385 -0.000097601 0.000107349 ------------------------------------------------------------------- Cartesian Forces: Max 0.009674517 RMS 0.002189454 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001111 at pt 45 Maximum DWI gradient std dev = 0.008585292 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.22127 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694185 0.740444 -0.674835 2 6 0 0.694185 -0.740443 -0.674836 3 6 0 1.850830 -1.415942 -0.073709 4 6 0 2.895810 -0.727752 0.429828 5 6 0 2.895811 0.727750 0.429829 6 6 0 1.850831 1.415942 -0.073707 7 6 0 -0.374832 1.458469 -1.090698 8 6 0 -0.374832 -1.458467 -1.090701 9 1 0 1.832098 -2.506141 -0.070602 10 1 0 3.763753 -1.230093 0.855811 11 1 0 3.763753 1.230091 0.855812 12 1 0 1.832099 2.506141 -0.070599 13 1 0 -0.454066 2.526187 -0.926342 14 1 0 -0.454066 -2.526185 -0.926346 15 16 0 -1.818571 0.000000 0.406982 16 8 0 -3.094295 0.000001 -0.209631 17 8 0 -1.374279 -0.000002 1.748946 18 1 0 -1.155930 1.093035 -1.747757 19 1 0 -1.155930 -1.093031 -1.747760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480888 0.000000 3 C 2.519759 1.468156 0.000000 4 C 2.867583 2.463250 1.348755 0.000000 5 C 2.463250 2.867583 2.437407 1.455502 0.000000 6 C 1.468156 2.519759 2.831885 2.437407 1.348755 7 C 1.353255 2.480112 3.774928 4.217661 3.680089 8 C 2.480112 1.353255 2.447377 3.680089 4.217661 9 H 3.492888 2.185780 1.090364 2.131803 3.440926 10 H 3.955773 3.464807 2.134905 1.089556 2.183560 11 H 3.464807 3.955773 3.394816 2.183560 1.089556 12 H 2.185780 3.492888 3.922130 3.440926 2.131803 13 H 2.137899 3.471687 4.645418 4.863022 4.036737 14 H 3.471687 2.137899 2.696697 4.036737 4.863022 15 S 2.834171 2.834171 3.962380 4.770276 4.770276 16 O 3.888091 3.888091 5.145642 6.067940 6.067940 17 O 3.271317 3.271317 3.965890 4.528062 4.528063 18 H 2.167581 2.817042 4.258874 4.947094 4.614316 19 H 2.817042 2.167581 3.456490 4.614316 4.947094 6 7 8 9 10 6 C 0.000000 7 C 2.447377 0.000000 8 C 3.774928 2.916936 0.000000 9 H 3.922130 4.650729 2.647407 0.000000 10 H 3.394816 5.305200 4.579187 2.493558 0.000000 11 H 2.134905 4.579187 5.305200 4.306851 2.460184 12 H 1.090364 2.647407 4.650729 5.012283 4.306851 13 H 2.696697 1.083195 3.988830 5.593136 5.922474 14 H 4.645418 3.988829 1.083195 2.441157 4.758775 15 S 3.962381 2.540583 2.540583 4.453786 5.733839 16 O 5.145643 3.209189 3.209189 5.528963 7.048484 17 O 3.965891 3.345088 3.345087 4.457840 5.358188 18 H 3.456490 1.084151 2.748090 4.969430 6.031481 19 H 4.258874 2.748090 1.084151 3.706487 5.567822 11 12 13 14 15 11 H 0.000000 12 H 2.493558 0.000000 13 H 4.758775 2.441157 0.000000 14 H 5.922474 5.593136 5.052372 0.000000 15 S 5.733839 4.453787 3.165636 3.165636 0.000000 16 O 7.048484 5.528963 3.723722 3.723722 1.416928 17 O 5.358189 4.457842 3.792834 3.792833 1.413599 18 H 5.567822 3.706487 1.794788 3.777047 2.505339 19 H 6.031481 4.969429 3.777047 1.794788 2.505339 16 17 18 19 16 O 0.000000 17 O 2.606623 0.000000 18 H 2.705147 3.670060 0.000000 19 H 2.705147 3.670060 2.186066 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9150231 0.6882730 0.6459293 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8518608572 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.480869482999E-03 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.83D-04 Max=3.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.01D-05 Max=6.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.35D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.23D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.24D-08 Max=9.67D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099381 0.000293301 -0.000579321 2 6 0.000099381 -0.000293301 -0.000579319 3 6 0.000259122 -0.000038557 0.000154536 4 6 0.000063087 -0.000059804 0.000342657 5 6 0.000063086 0.000059804 0.000342660 6 6 0.000259121 0.000038556 0.000154539 7 6 0.003681519 0.002168923 -0.005139612 8 6 0.003681516 -0.002168912 -0.005139614 9 1 0.000019188 -0.000003306 0.000044238 10 1 -0.000007260 0.000005827 0.000061913 11 1 -0.000007261 -0.000005827 0.000061914 12 1 0.000019188 0.000003306 0.000044239 13 1 0.000596280 0.000200419 -0.000879599 14 1 0.000596279 -0.000200417 -0.000879598 15 16 -0.008533602 -0.000000009 0.009660246 16 8 -0.000965913 -0.000000001 -0.000497868 17 8 -0.000053349 -0.000000003 0.002730704 18 1 0.000065118 0.000090642 0.000048643 19 1 0.000065119 -0.000090641 0.000048642 ------------------------------------------------------------------- Cartesian Forces: Max 0.009660246 RMS 0.002167580 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= -0.0001838143 Current lowest Hessian eigenvalue = 0.0000546850 Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000778 at pt 45 Maximum DWI gradient std dev = 0.007306977 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.46554 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694465 0.741268 -0.676545 2 6 0 0.694465 -0.741267 -0.676547 3 6 0 1.851645 -1.415993 -0.073267 4 6 0 2.895937 -0.727983 0.430796 5 6 0 2.895937 0.727982 0.430797 6 6 0 1.851646 1.415993 -0.073265 7 6 0 -0.364619 1.463935 -1.104764 8 6 0 -0.364620 -1.463933 -1.104767 9 1 0 1.832689 -2.506220 -0.069214 10 1 0 3.763491 -1.229961 0.857947 11 1 0 3.763492 1.229959 0.857949 12 1 0 1.832691 2.506220 -0.069210 13 1 0 -0.435171 2.534198 -0.954385 14 1 0 -0.435172 -2.534196 -0.954390 15 16 0 -1.827259 0.000000 0.416894 16 8 0 -3.096308 0.000001 -0.210532 17 8 0 -1.374589 -0.000002 1.754673 18 1 0 -1.155077 1.094573 -1.747685 19 1 0 -1.155077 -1.094569 -1.747688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482536 0.000000 3 C 2.521267 1.469104 0.000000 4 C 2.869038 2.464317 1.348325 0.000000 5 C 2.464317 2.869038 2.437468 1.455964 0.000000 6 C 1.469104 2.521267 2.831986 2.437468 1.348325 7 C 1.351769 2.483535 3.777539 4.218254 3.678424 8 C 2.483535 1.351769 2.445019 3.678424 4.218254 9 H 3.494365 2.186199 1.090399 2.131345 3.441012 10 H 3.957188 3.465893 2.134695 1.089538 2.183724 11 H 3.465893 3.957188 3.394611 2.183724 1.089538 12 H 2.186199 3.494365 3.922261 3.441012 2.131345 13 H 2.137257 3.475909 4.648646 4.863828 4.034529 14 H 3.475909 2.137257 2.693750 4.034529 4.863829 15 S 2.846784 2.846784 3.972358 4.778988 4.778988 16 O 3.890579 3.890579 5.148410 6.070276 6.070276 17 O 3.277391 3.277390 3.969255 4.529900 4.529900 18 H 2.166327 2.817526 4.259929 4.947545 4.614205 19 H 2.817526 2.166327 3.456498 4.614205 4.947545 6 7 8 9 10 6 C 0.000000 7 C 2.445019 0.000000 8 C 3.777539 2.927867 0.000000 9 H 3.922261 4.654316 2.643274 0.000000 10 H 3.394611 5.305715 4.576930 2.493283 0.000000 11 H 2.134695 4.576930 5.305715 4.306584 2.459920 12 H 1.090399 2.643274 4.654316 5.012440 4.306584 13 H 2.693750 1.083076 4.001579 5.597547 5.923024 14 H 4.648646 4.001579 1.083076 2.434649 4.755456 15 S 3.972359 2.568630 2.568630 4.462360 5.741413 16 O 5.148410 3.225659 3.225659 5.531376 7.050624 17 O 3.969256 3.367422 3.367421 4.460305 5.358804 18 H 3.456498 1.083790 2.753927 4.970888 6.032006 19 H 4.259929 2.753927 1.083790 3.706317 5.567763 11 12 13 14 15 11 H 0.000000 12 H 2.493283 0.000000 13 H 4.755456 2.434649 0.000000 14 H 5.923024 5.597547 5.068393 0.000000 15 S 5.741413 4.462361 3.200074 3.200074 0.000000 16 O 7.050624 5.531377 3.749282 3.749283 1.415680 17 O 5.358805 4.460307 3.826705 3.826704 1.412290 18 H 5.567763 3.706317 1.794467 3.783588 2.517006 19 H 6.032006 4.970888 3.783588 1.794467 2.517007 16 17 18 19 16 O 0.000000 17 O 2.612728 0.000000 18 H 2.707269 3.675975 0.000000 19 H 2.707269 3.675975 2.189142 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9007922 0.6858238 0.6445519 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5370591682 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.143026210174E-02 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=2.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.25D-05 Max=7.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.64D-05 Max=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=6.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.00D-08 Max=6.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.14D-08 Max=9.16D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190110 0.000238123 -0.000631133 2 6 0.000190109 -0.000238122 -0.000631134 3 6 0.000258548 -0.000010419 0.000122216 4 6 0.000067231 -0.000043113 0.000374420 5 6 0.000067230 0.000043113 0.000374423 6 6 0.000258547 0.000010419 0.000122219 7 6 0.003508800 0.001828167 -0.005014956 8 6 0.003508798 -0.001828156 -0.005014956 9 1 0.000017160 -0.000000720 0.000040929 10 1 -0.000009962 0.000004269 0.000067576 11 1 -0.000009962 -0.000004269 0.000067576 12 1 0.000017160 0.000000720 0.000040930 13 1 0.000567721 0.000159815 -0.000853434 14 1 0.000567720 -0.000159814 -0.000853434 15 16 -0.008190188 -0.000000010 0.009385737 16 8 -0.000930096 0.000000000 -0.000349091 17 8 -0.000250596 -0.000000002 0.002762755 18 1 0.000085835 0.000076578 -0.000005322 19 1 0.000085834 -0.000076577 -0.000005322 ------------------------------------------------------------------- Cartesian Forces: Max 0.009385737 RMS 0.002090465 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000539 at pt 45 Maximum DWI gradient std dev = 0.006531657 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.70981 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695082 0.741935 -0.678482 2 6 0 0.695082 -0.741934 -0.678484 3 6 0 1.852478 -1.415983 -0.072908 4 6 0 2.896083 -0.728163 0.431903 5 6 0 2.896083 0.728162 0.431904 6 6 0 1.852479 1.415983 -0.072906 7 6 0 -0.354564 1.468655 -1.119055 8 6 0 -0.354564 -1.468653 -1.119058 9 1 0 1.833250 -2.506229 -0.067878 10 1 0 3.763121 -1.229866 0.860373 11 1 0 3.763121 1.229863 0.860374 12 1 0 1.833252 2.506229 -0.067875 13 1 0 -0.416586 2.541191 -0.982631 14 1 0 -0.416586 -2.541189 -0.982636 15 16 0 -1.835911 0.000000 0.426899 16 8 0 -3.098328 0.000001 -0.211137 17 8 0 -1.375358 -0.000002 1.760698 18 1 0 -1.153205 1.095804 -1.749153 19 1 0 -1.153205 -1.095800 -1.749156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483869 0.000000 3 C 2.522478 1.469908 0.000000 4 C 2.870287 2.465269 1.347976 0.000000 5 C 2.465269 2.870287 2.437479 1.456325 0.000000 6 C 1.469908 2.522478 2.831966 2.437479 1.347976 7 C 1.350549 2.486476 3.779761 4.218789 3.677024 8 C 2.486476 1.350549 2.442998 3.677024 4.218789 9 H 3.495545 2.186550 1.090427 2.130941 3.441029 10 H 3.958400 3.466845 2.134527 1.089516 2.183852 11 H 3.466845 3.958400 3.394418 2.183852 1.089516 12 H 2.186550 3.495545 3.922262 3.441029 2.130941 13 H 2.136735 3.479544 4.651395 4.864500 4.032587 14 H 3.479544 2.136735 2.691161 4.032587 4.864500 15 S 2.859767 2.859766 3.982340 4.787694 4.787694 16 O 3.893435 3.893435 5.151174 6.072617 6.072617 17 O 3.284326 3.284325 3.973165 4.532231 4.532232 18 H 2.165116 2.817762 4.260635 4.947787 4.613991 19 H 2.817762 2.165116 3.456365 4.613991 4.947787 6 7 8 9 10 6 C 0.000000 7 C 2.442998 0.000000 8 C 3.779761 2.937308 0.000000 9 H 3.922262 4.657382 2.639711 0.000000 10 H 3.394418 5.306173 4.574985 2.493021 0.000000 11 H 2.134527 4.574985 5.306173 4.306325 2.459729 12 H 1.090427 2.639711 4.657382 5.012457 4.306325 13 H 2.691161 1.082955 4.012644 5.601338 5.923468 14 H 4.651395 4.012644 1.082955 2.428944 4.752494 15 S 3.982340 2.596403 2.596403 4.470876 5.748880 16 O 5.151175 3.241836 3.241836 5.533730 7.052672 17 O 3.973166 3.389978 3.389978 4.463186 5.359768 18 H 3.456365 1.083453 2.758856 4.971946 6.032299 19 H 4.260635 2.758856 1.083453 3.706065 5.567573 11 12 13 14 15 11 H 0.000000 12 H 2.493021 0.000000 13 H 4.752494 2.428944 0.000000 14 H 5.923468 5.601338 5.082381 0.000000 15 S 5.748881 4.470877 3.234025 3.234024 0.000000 16 O 7.052672 5.533731 3.774201 3.774201 1.414491 17 O 5.359769 4.463188 3.860410 3.860409 1.411074 18 H 5.567573 3.706065 1.794244 3.789179 2.530233 19 H 6.032299 4.971946 3.789179 1.794244 2.530233 16 17 18 19 16 O 0.000000 17 O 2.618541 0.000000 18 H 2.711048 3.683640 0.000000 19 H 2.711048 3.683640 2.191605 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8868264 0.6832873 0.6432034 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2233605996 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.233484305653E-02 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=3.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=8.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.60D-05 Max=2.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.63D-06 Max=6.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.19D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=5.70D-08 Max=6.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.08D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=1.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000283568 0.000189220 -0.000689090 2 6 0.000283567 -0.000189219 -0.000689088 3 6 0.000256531 0.000007961 0.000090130 4 6 0.000065076 -0.000029926 0.000402063 5 6 0.000065075 0.000029925 0.000402066 6 6 0.000256531 -0.000007961 0.000090132 7 6 0.003279794 0.001468650 -0.004801191 8 6 0.003279792 -0.001468640 -0.004801191 9 1 0.000015335 0.000001042 0.000036842 10 1 -0.000012682 0.000003033 0.000072437 11 1 -0.000012683 -0.000003033 0.000072437 12 1 0.000015335 -0.000001042 0.000036843 13 1 0.000523247 0.000118337 -0.000805621 14 1 0.000523247 -0.000118335 -0.000805620 15 16 -0.007687759 -0.000000008 0.008933011 16 8 -0.000882505 -0.000000001 -0.000186169 17 8 -0.000457266 -0.000000003 0.002746634 18 1 0.000102899 0.000057345 -0.000052312 19 1 0.000102900 -0.000057345 -0.000052313 ------------------------------------------------------------------- Cartesian Forces: Max 0.008933011 RMS 0.001977870 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 = 0.006030297 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.95408 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696070 0.742470 -0.680721 2 6 0 0.696070 -0.742469 -0.680722 3 6 0 1.853346 -1.415933 -0.072632 4 6 0 2.896231 -0.728305 0.433170 5 6 0 2.896232 0.728304 0.433171 6 6 0 1.853346 1.415933 -0.072631 7 6 0 -0.344661 1.472595 -1.133560 8 6 0 -0.344662 -1.472593 -1.133563 9 1 0 1.833794 -2.506189 -0.066608 10 1 0 3.762621 -1.229798 0.863133 11 1 0 3.762622 1.229796 0.863135 12 1 0 1.833795 2.506189 -0.066605 13 1 0 -0.398557 2.547097 -1.010828 14 1 0 -0.398558 -2.547095 -1.010832 15 16 0 -1.844496 0.000000 0.436976 16 8 0 -3.100365 0.000001 -0.211398 17 8 0 -1.376661 -0.000002 1.767046 18 1 0 -1.150365 1.096534 -1.752126 19 1 0 -1.150365 -1.096531 -1.752129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484939 0.000000 3 C 2.523443 1.470583 0.000000 4 C 2.871348 2.466103 1.347694 0.000000 5 C 2.466103 2.871348 2.437458 1.456609 0.000000 6 C 1.470583 2.523443 2.831866 2.437458 1.347694 7 C 1.349544 2.488914 3.781587 4.219240 3.675867 8 C 2.488914 1.349544 2.441315 3.675867 4.219240 9 H 3.496475 2.186838 1.090448 2.130592 3.441003 10 H 3.959427 3.467667 2.134394 1.089493 2.183956 11 H 3.467667 3.959427 3.394242 2.183956 1.089493 12 H 2.186838 3.496475 3.922176 3.441003 2.130592 13 H 2.136318 3.482588 4.653696 4.865081 4.030976 14 H 3.482588 2.136319 2.689017 4.030976 4.865081 15 S 2.873149 2.873149 3.992317 4.796346 4.796346 16 O 3.896723 3.896723 5.153967 6.074954 6.074954 17 O 3.292271 3.292270 3.977716 4.535115 4.535115 18 H 2.163930 2.817652 4.260924 4.947777 4.613682 19 H 2.817652 2.163930 3.456154 4.613682 4.947777 6 7 8 9 10 6 C 0.000000 7 C 2.441315 0.000000 8 C 3.781587 2.945188 0.000000 9 H 3.922176 4.659912 2.636737 0.000000 10 H 3.394242 5.306551 4.573349 2.492784 0.000000 11 H 2.134394 4.573349 5.306551 4.306087 2.459594 12 H 1.090448 2.636737 4.659912 5.012378 4.306087 13 H 2.689017 1.082831 4.021924 5.604520 5.923856 14 H 4.653696 4.021924 1.082831 2.424175 4.749992 15 S 3.992318 2.623857 2.623857 4.479329 5.756194 16 O 5.153968 3.257733 3.257733 5.536053 7.054616 17 O 3.977717 3.412783 3.412782 4.466574 5.361127 18 H 3.456154 1.083145 2.762643 4.972504 6.032316 19 H 4.260924 2.762643 1.083145 3.705849 5.567296 11 12 13 14 15 11 H 0.000000 12 H 2.492784 0.000000 13 H 4.749992 2.424175 0.000000 14 H 5.923856 5.604520 5.094192 0.000000 15 S 5.756195 4.479330 3.267197 3.267197 0.000000 16 O 7.054617 5.536053 3.798230 3.798231 1.413364 17 O 5.361128 4.466576 3.893711 3.893710 1.409949 18 H 5.567297 3.705849 1.794121 3.793516 2.544872 19 H 6.032316 4.972504 3.793516 1.794121 2.544873 16 17 18 19 16 O 0.000000 17 O 2.624004 0.000000 18 H 2.716382 3.692991 0.000000 19 H 2.716382 3.692990 2.193065 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8731176 0.6806625 0.6418836 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9108678244 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.318275214380E-02 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=2.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=8.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.55D-05 Max=2.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.31D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.79D-07 Max=7.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=5.40D-08 Max=5.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.04D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000375071 0.000148179 -0.000750910 2 6 0.000375070 -0.000148177 -0.000750910 3 6 0.000254806 0.000017005 0.000057858 4 6 0.000056674 -0.000020280 0.000426294 5 6 0.000056673 0.000020279 0.000426296 6 6 0.000254806 -0.000017005 0.000057861 7 6 0.003019688 0.001118779 -0.004527528 8 6 0.003019687 -0.001118770 -0.004527527 9 1 0.000013886 0.000002001 0.000032192 10 1 -0.000015517 0.000002156 0.000076800 11 1 -0.000015517 -0.000002157 0.000076800 12 1 0.000013886 -0.000002001 0.000032192 13 1 0.000469121 0.000079895 -0.000743546 14 1 0.000469121 -0.000079894 -0.000743546 15 16 -0.007086000 -0.000000009 0.008363955 16 8 -0.000830347 0.000000000 -0.000020356 17 8 -0.000662453 -0.000000002 0.002696407 18 1 0.000115672 0.000035396 -0.000091165 19 1 0.000115671 -0.000035396 -0.000091165 ------------------------------------------------------------------- Cartesian Forces: Max 0.008363955 RMS 0.001844308 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 = 0.005660192 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 = 2.19833 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697466 0.742895 -0.683335 2 6 0 0.697466 -0.742894 -0.683337 3 6 0 1.854266 -1.415866 -0.072453 4 6 0 2.896361 -0.728418 0.434618 5 6 0 2.896362 0.728417 0.434619 6 6 0 1.854266 1.415866 -0.072451 7 6 0 -0.334917 1.475736 -1.148255 8 6 0 -0.334917 -1.475734 -1.148257 9 1 0 1.834338 -2.506123 -0.065428 10 1 0 3.761967 -1.229750 0.866286 11 1 0 3.761968 1.229748 0.866287 12 1 0 1.834339 2.506123 -0.065425 13 1 0 -0.381307 2.551882 -1.038730 14 1 0 -0.381308 -2.551880 -1.038735 15 16 0 -1.852971 0.000000 0.447099 16 8 0 -3.102433 0.000001 -0.211269 17 8 0 -1.378575 -0.000002 1.773742 18 1 0 -1.146607 1.096610 -1.756557 19 1 0 -1.146607 -1.096606 -1.756559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485788 0.000000 3 C 2.524205 1.471142 0.000000 4 C 2.872233 2.466815 1.347467 0.000000 5 C 2.466815 2.872233 2.437424 1.456835 0.000000 6 C 1.471142 2.524205 2.831732 2.437424 1.347467 7 C 1.348711 2.490839 3.783019 4.219590 3.674934 8 C 2.490839 1.348711 2.439972 3.674934 4.219590 9 H 3.497200 2.187069 1.090462 2.130299 3.440958 10 H 3.960281 3.468361 2.134290 1.089470 2.184039 11 H 3.468361 3.960281 3.394088 2.184039 1.089470 12 H 2.187069 3.497200 3.922046 3.440958 2.130299 13 H 2.135999 3.485054 4.655589 4.865618 4.029751 14 H 3.485054 2.135999 2.687381 4.029751 4.865618 15 S 2.886954 2.886954 4.002276 4.804884 4.804884 16 O 3.900509 3.900509 5.156822 6.077278 6.077278 17 O 3.301374 3.301374 3.983010 4.538604 4.538605 18 H 2.162758 2.817122 4.260748 4.947480 4.613286 19 H 2.817122 2.162758 3.455919 4.613286 4.947480 6 7 8 9 10 6 C 0.000000 7 C 2.439972 0.000000 8 C 3.783019 2.951470 0.000000 9 H 3.922046 4.661908 2.634367 0.000000 10 H 3.394088 5.306834 4.572019 2.492584 0.000000 11 H 2.134290 4.572019 5.306834 4.305878 2.459498 12 H 1.090462 2.634367 4.661908 5.012247 4.305878 13 H 2.687381 1.082700 4.029372 5.607122 5.924234 14 H 4.655589 4.029372 1.082700 2.420435 4.748037 15 S 4.002277 2.650932 2.650931 4.487715 5.763292 16 O 5.156822 3.273360 3.273360 5.538378 7.056444 17 O 3.983011 3.435853 3.435853 4.470570 5.362922 18 H 3.455919 1.082870 2.765107 4.972487 6.032027 19 H 4.260748 2.765107 1.082870 3.705765 5.566969 11 12 13 14 15 11 H 0.000000 12 H 2.492584 0.000000 13 H 4.748037 2.420435 0.000000 14 H 5.924234 5.607122 5.103763 0.000000 15 S 5.763293 4.487716 3.299331 3.299331 0.000000 16 O 7.056445 5.538379 3.821167 3.821167 1.412305 17 O 5.362923 4.470572 3.926405 3.926404 1.408912 18 H 5.566969 3.705765 1.794095 3.796370 2.560781 19 H 6.032027 4.972487 3.796371 1.794095 2.560782 16 17 18 19 16 O 0.000000 17 O 2.629060 0.000000 18 H 2.723182 3.703967 0.000000 19 H 2.723183 3.703967 2.193216 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8596553 0.6779504 0.6405917 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5995414866 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.396799128276E-02 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.37D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.53D-05 Max=8.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.18D-07 Max=7.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.78D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=5.14D-08 Max=5.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.02D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-09 Max=1.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000460127 0.000114927 -0.000812737 2 6 0.000460127 -0.000114925 -0.000812736 3 6 0.000254308 0.000018511 0.000024391 4 6 0.000042551 -0.000013774 0.000447636 5 6 0.000042550 0.000013773 0.000447638 6 6 0.000254309 -0.000018511 0.000024392 7 6 0.002746937 0.000798925 -0.004216278 8 6 0.002746936 -0.000798917 -0.004216277 9 1 0.000012955 0.000002306 0.000026990 10 1 -0.000018546 0.000001618 0.000080834 11 1 -0.000018546 -0.000001618 0.000080835 12 1 0.000012955 -0.000002306 0.000026990 13 1 0.000410773 0.000046956 -0.000673537 14 1 0.000410773 -0.000046955 -0.000673537 15 16 -0.006430834 -0.000000007 0.007726231 16 8 -0.000778148 -0.000000001 0.000139653 17 8 -0.000857317 -0.000000003 0.002622354 18 1 0.000124045 0.000013173 -0.000121420 19 1 0.000124045 -0.000013173 -0.000121421 ------------------------------------------------------------------- Cartesian Forces: Max 0.007726231 RMS 0.001700573 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 = 0.005331731 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.44259 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699301 0.743228 -0.686394 2 6 0 0.699301 -0.743226 -0.686395 3 6 0 1.855257 -1.415800 -0.072389 4 6 0 2.896450 -0.728510 0.436272 5 6 0 2.896450 0.728509 0.436273 6 6 0 1.855258 1.415800 -0.072387 7 6 0 -0.325343 1.478082 -1.163096 8 6 0 -0.325344 -1.478080 -1.163099 9 1 0 1.834907 -2.506051 -0.064377 10 1 0 3.761124 -1.229714 0.869894 11 1 0 3.761125 1.229711 0.869895 12 1 0 1.834908 2.506051 -0.064374 13 1 0 -0.365018 2.555560 -1.066108 14 1 0 -0.365018 -2.555558 -1.066113 15 16 0 -1.861291 0.000000 0.457229 16 8 0 -3.104545 0.000001 -0.210706 17 8 0 -1.381174 -0.000002 1.780805 18 1 0 -1.141991 1.095929 -1.762372 19 1 0 -1.141991 -1.095925 -1.762375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486454 0.000000 3 C 2.524805 1.471596 0.000000 4 C 2.872952 2.467400 1.347288 0.000000 5 C 2.467400 2.872952 2.437392 1.457019 0.000000 6 C 1.471596 2.524805 2.831600 2.437392 1.347288 7 C 1.348018 2.492258 3.784074 4.219832 3.674207 8 C 2.492258 1.348018 2.438964 3.674207 4.219832 9 H 3.497759 2.187249 1.090470 2.130064 3.440916 10 H 3.960970 3.468928 2.134210 1.089447 2.184107 11 H 3.468928 3.960970 3.393959 2.184107 1.089447 12 H 2.187249 3.497759 3.921912 3.440916 2.130064 13 H 2.135769 3.486969 4.657124 4.866152 4.028950 14 H 3.486969 2.135769 2.686291 4.028950 4.866152 15 S 2.901188 2.901188 4.012196 4.813238 4.813238 16 O 3.904858 3.904858 5.159774 6.079576 6.079576 17 O 3.311773 3.311772 3.989148 4.542748 4.542748 18 H 2.161593 2.816128 4.260085 4.946880 4.612813 19 H 2.816128 2.161593 3.455701 4.612813 4.946880 6 7 8 9 10 6 C 0.000000 7 C 2.438964 0.000000 8 C 3.784074 2.956162 0.000000 9 H 3.921912 4.663387 2.632603 0.000000 10 H 3.393959 5.307016 4.570991 2.492431 0.000000 11 H 2.134210 4.570991 5.307016 4.305705 2.459425 12 H 1.090470 2.632603 4.663387 5.012101 4.305705 13 H 2.686291 1.082562 4.035001 5.609193 5.924648 14 H 4.657124 4.035001 1.082562 2.417767 4.746687 15 S 4.012196 2.677558 2.677558 4.496025 5.770098 16 O 5.159774 3.288728 3.288729 5.540749 7.058137 17 O 3.989149 3.459200 3.459200 4.475283 5.365182 18 H 3.455701 1.082630 2.766146 4.971858 6.031416 19 H 4.260085 2.766146 1.082630 3.705884 5.566621 11 12 13 14 15 11 H 0.000000 12 H 2.492431 0.000000 13 H 4.746687 2.417767 0.000000 14 H 5.924648 5.609193 5.111119 0.000000 15 S 5.770098 4.496026 3.330207 3.330207 0.000000 16 O 7.058138 5.540749 3.842865 3.842865 1.411318 17 O 5.365183 4.475285 3.958332 3.958331 1.407965 18 H 5.566621 3.705884 1.794156 3.797607 2.577806 19 H 6.031416 4.971857 3.797607 1.794156 2.577806 16 17 18 19 16 O 0.000000 17 O 2.633652 0.000000 18 H 2.731363 3.716501 0.000000 19 H 2.731364 3.716501 2.191854 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8464262 0.6751545 0.6393262 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2892637458 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.468886903178E-02 A.U. after 12 cycles NFock= 11 Conv=0.64D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.42D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.77D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.65D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.91D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.01D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000534624 0.000088675 -0.000870021 2 6 0.000534623 -0.000088673 -0.000870022 3 6 0.000255324 0.000014957 -0.000011269 4 6 0.000023643 -0.000009709 0.000466365 5 6 0.000023643 0.000009708 0.000466367 6 6 0.000255324 -0.000014957 -0.000011268 7 6 0.002475300 0.000522848 -0.003885114 8 6 0.002475300 -0.000522840 -0.003885112 9 1 0.000012646 0.000002144 0.000021151 10 1 -0.000021795 0.000001358 0.000084571 11 1 -0.000021795 -0.000001359 0.000084571 12 1 0.000012646 -0.000002144 0.000021151 13 1 0.000352681 0.000020750 -0.000600750 14 1 0.000352681 -0.000020749 -0.000600750 15 16 -0.005757888 -0.000000008 0.007057236 16 8 -0.000728668 -0.000000001 0.000287090 17 8 -0.001034797 -0.000000002 0.002532056 18 1 0.000128255 -0.000007135 -0.000143126 19 1 0.000128254 0.000007136 -0.000143125 ------------------------------------------------------------------- Cartesian Forces: Max 0.007057236 RMS 0.001554693 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 = 0.004994958 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.68683 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701599 0.743485 -0.689953 2 6 0 0.701598 -0.743484 -0.689954 3 6 0 1.856340 -1.415752 -0.072474 4 6 0 2.896470 -0.728587 0.438159 5 6 0 2.896471 0.728585 0.438160 6 6 0 1.856341 1.415752 -0.072472 7 6 0 -0.315954 1.479666 -1.178026 8 6 0 -0.315954 -1.479664 -1.178029 9 1 0 1.835536 -2.505987 -0.063517 10 1 0 3.760051 -1.229681 0.874025 11 1 0 3.760052 1.229679 0.874027 12 1 0 1.835537 2.505987 -0.063514 13 1 0 -0.349813 2.558189 -1.092754 14 1 0 -0.349814 -2.558187 -1.092758 15 16 0 -1.869402 0.000000 0.467324 16 8 0 -3.106714 0.000001 -0.209670 17 8 0 -1.384523 -0.000002 1.788254 18 1 0 -1.136596 1.094457 -1.769468 19 1 0 -1.136596 -1.094453 -1.769470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486969 0.000000 3 C 2.525275 1.471956 0.000000 4 C 2.873516 2.467858 1.347150 0.000000 5 C 2.467858 2.873516 2.437376 1.457172 0.000000 6 C 1.471956 2.525275 2.831504 2.437376 1.347150 7 C 1.347439 2.493195 3.784779 4.219965 3.673670 8 C 2.493195 1.347439 2.438278 3.673670 4.219965 9 H 3.498186 2.187386 1.090471 2.129886 3.440890 10 H 3.961508 3.469374 2.134150 1.089425 2.184161 11 H 3.469374 3.961508 3.393860 2.184161 1.089425 12 H 2.187386 3.498186 3.921804 3.440890 2.129886 13 H 2.135619 3.488375 4.658357 4.866718 4.028586 14 H 3.488375 2.135619 2.685750 4.028586 4.866718 15 S 2.915836 2.915836 4.022050 4.821330 4.821331 16 O 3.909819 3.909819 5.162856 6.081837 6.081837 17 O 3.323580 3.323579 3.996229 4.547581 4.547582 18 H 2.160438 2.814664 4.258944 4.945981 4.612278 19 H 2.814664 2.160438 3.455531 4.612278 4.945981 6 7 8 9 10 6 C 0.000000 7 C 2.438278 0.000000 8 C 3.784779 2.959331 0.000000 9 H 3.921804 4.664384 2.631423 0.000000 10 H 3.393860 5.307099 4.570256 2.492328 0.000000 11 H 2.134150 4.570256 5.307099 4.305572 2.459360 12 H 1.090471 2.631423 4.664384 5.011974 4.305572 13 H 2.685750 1.082418 4.038896 5.610790 5.925130 14 H 4.658357 4.038896 1.082418 2.416157 4.745962 15 S 4.022051 2.703662 2.703662 4.504257 5.776527 16 O 5.162856 3.303856 3.303856 5.543210 7.059672 17 O 3.996230 3.482826 3.482825 4.480825 5.367920 18 H 3.455531 1.082424 2.765746 4.970617 6.030491 19 H 4.258944 2.765746 1.082424 3.706248 5.566283 11 12 13 14 15 11 H 0.000000 12 H 2.492328 0.000000 13 H 4.745962 2.416157 0.000000 14 H 5.925130 5.610790 5.116377 0.000000 15 S 5.776527 4.504257 3.359662 3.359661 0.000000 16 O 7.059673 5.543210 3.863246 3.863246 1.410412 17 O 5.367921 4.480827 3.989382 3.989381 1.407112 18 H 5.566283 3.706248 1.794291 3.797206 2.595781 19 H 6.030491 4.970617 3.797206 1.794292 2.595781 16 17 18 19 16 O 0.000000 17 O 2.637734 0.000000 18 H 2.740833 3.730508 0.000000 19 H 2.740834 3.730508 2.188910 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8334143 0.6722818 0.6380849 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9798525039 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.534673894936E-02 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.20D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.58D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.62D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=6.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.59D-07 Max=1.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.72D-08 Max=5.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.99D-09 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000595122 0.000068300 -0.000918437 2 6 0.000595121 -0.000068298 -0.000918435 3 6 0.000257705 0.000008918 -0.000049499 4 6 0.000001147 -0.000007435 0.000482388 5 6 0.000001147 0.000007434 0.000482391 6 6 0.000257706 -0.000008918 -0.000049499 7 6 0.002214973 0.000298353 -0.003548192 8 6 0.002214972 -0.000298346 -0.003548191 9 1 0.000013017 0.000001713 0.000014604 10 1 -0.000025229 0.000001300 0.000087903 11 1 -0.000025229 -0.000001300 0.000087903 12 1 0.000013017 -0.000001713 0.000014604 13 1 0.000298245 0.000001482 -0.000529191 14 1 0.000298245 -0.000001481 -0.000529190 15 16 -0.005094800 -0.000000005 0.006386389 16 8 -0.000683183 -0.000000002 0.000417012 17 8 -0.001189626 -0.000000003 0.002430962 18 1 0.000128824 -0.000023824 -0.000156761 19 1 0.000128825 0.000023824 -0.000156761 ------------------------------------------------------------------- Cartesian Forces: Max 0.006386389 RMS 0.001412507 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 = 0.004631962 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 2.93107 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704363 0.743681 -0.694052 2 6 0 0.704363 -0.743679 -0.694053 3 6 0 1.857533 -1.415731 -0.072746 4 6 0 2.896396 -0.728653 0.440301 5 6 0 2.896397 0.728651 0.440302 6 6 0 1.857534 1.415730 -0.072744 7 6 0 -0.306761 1.480557 -1.192975 8 6 0 -0.306761 -1.480554 -1.192978 9 1 0 1.836267 -2.505944 -0.062929 10 1 0 3.758707 -1.229648 0.878740 11 1 0 3.758707 1.229646 0.878741 12 1 0 1.836268 2.505944 -0.062926 13 1 0 -0.335748 2.559872 -1.118489 14 1 0 -0.335749 -2.559870 -1.118494 15 16 0 -1.877251 0.000000 0.477334 16 8 0 -3.108952 0.000001 -0.208134 17 8 0 -1.388677 -0.000002 1.796094 18 1 0 -1.130516 1.092233 -1.777701 19 1 0 -1.130516 -1.092229 -1.777704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487360 0.000000 3 C 2.525644 1.472235 0.000000 4 C 2.873940 2.468197 1.347045 0.000000 5 C 2.468197 2.873940 2.437382 1.457304 0.000000 6 C 1.472235 2.525644 2.831461 2.437382 1.347045 7 C 1.346953 2.493696 3.785177 4.220002 3.673306 8 C 2.493696 1.346953 2.437887 3.673306 4.220002 9 H 3.498512 2.187488 1.090465 2.129761 3.440890 10 H 3.961908 3.469706 2.134107 1.089405 2.184203 11 H 3.469706 3.961908 3.393790 2.184203 1.089405 12 H 2.187488 3.498512 3.921745 3.440890 2.129761 13 H 2.135540 3.489331 4.659343 4.867338 4.028642 14 H 3.489331 2.135540 2.685727 4.028642 4.867338 15 S 2.930860 2.930860 4.031811 4.829081 4.829081 16 O 3.915424 3.915424 5.166101 6.084045 6.084045 17 O 3.336871 3.336871 4.004339 4.553127 4.553127 18 H 2.159298 2.812765 4.257369 4.944814 4.611698 19 H 2.812765 2.159298 3.455426 4.611698 4.944813 6 7 8 9 10 6 C 0.000000 7 C 2.437887 0.000000 8 C 3.785177 2.961111 0.000000 9 H 3.921745 4.664951 2.630780 0.000000 10 H 3.393790 5.307093 4.569792 2.492277 0.000000 11 H 2.134107 4.569792 5.307093 4.305480 2.459294 12 H 1.090465 2.630780 4.664951 5.011889 4.305480 13 H 2.685727 1.082271 4.041217 5.611983 5.925702 14 H 4.659343 4.041217 1.082271 2.415528 4.745840 15 S 4.031811 2.729180 2.729180 4.512412 5.782489 16 O 5.166101 3.318770 3.318770 5.545812 7.061024 17 O 4.004340 3.506727 3.506727 4.487313 5.371138 18 H 3.455426 1.082253 2.764002 4.968815 6.029287 19 H 4.257369 2.764002 1.082253 3.706864 5.565974 11 12 13 14 15 11 H 0.000000 12 H 2.492277 0.000000 13 H 4.745840 2.415528 0.000000 14 H 5.925702 5.611983 5.119742 0.000000 15 S 5.782490 4.512413 3.387600 3.387599 0.000000 16 O 7.061024 5.545813 3.882312 3.882312 1.409593 17 O 5.371139 4.487315 4.019504 4.019503 1.406355 18 H 5.565974 3.706864 1.794486 3.795269 2.614531 19 H 6.029287 4.968815 3.795269 1.794486 2.614531 16 17 18 19 16 O 0.000000 17 O 2.641264 0.000000 18 H 2.751494 3.745883 0.000000 19 H 2.751495 3.745883 2.184462 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8206001 0.6693423 0.6368648 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6710729862 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.594495260481E-02 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.31D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.49D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.33D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.55D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.56D-08 Max=5.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.85D-09 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000639404 0.000052679 -0.000954594 2 6 0.000639404 -0.000052676 -0.000954595 3 6 0.000261011 0.000002605 -0.000089741 4 6 -0.000023558 -0.000006371 0.000495223 5 6 -0.000023557 0.000006370 0.000495223 6 6 0.000261011 -0.000002604 -0.000089739 7 6 0.001973104 0.000127691 -0.003216711 8 6 0.001973104 -0.000127684 -0.003216709 9 1 0.000014048 0.000001181 0.000007400 10 1 -0.000028755 0.000001369 0.000090629 11 1 -0.000028755 -0.000001369 0.000090629 12 1 0.000014048 -0.000001181 0.000007400 13 1 0.000249730 -0.000011402 -0.000461710 14 1 0.000249730 0.000011402 -0.000461710 15 16 -0.004462511 -0.000000008 0.005736459 16 8 -0.000641884 0.000000000 0.000526108 17 8 -0.001318291 -0.000000001 0.002322953 18 1 0.000126358 -0.000035869 -0.000163258 19 1 0.000126358 0.000035869 -0.000163257 ------------------------------------------------------------------- Cartesian Forces: Max 0.005736459 RMS 0.001278051 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 = 0.004245247 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.17531 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.707583 0.743827 -0.698708 2 6 0 0.707582 -0.743826 -0.698710 3 6 0 1.858853 -1.415740 -0.073250 4 6 0 2.896201 -0.728711 0.442718 5 6 0 2.896201 0.728710 0.442719 6 6 0 1.858854 1.415740 -0.073248 7 6 0 -0.297770 1.480852 -1.207867 8 6 0 -0.297770 -1.480850 -1.207870 9 1 0 1.837149 -2.505928 -0.062709 10 1 0 3.757050 -1.229612 0.884083 11 1 0 3.757051 1.229609 0.884085 12 1 0 1.837150 2.505928 -0.062706 13 1 0 -0.322805 2.560748 -1.143178 14 1 0 -0.322805 -2.560746 -1.143182 15 16 0 -1.884791 0.000000 0.487213 16 8 0 -3.111267 0.000001 -0.206083 17 8 0 -1.393672 -0.000002 1.804326 18 1 0 -1.123861 1.089367 -1.786902 19 1 0 -1.123861 -1.089363 -1.786905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487653 0.000000 3 C 2.525936 1.472444 0.000000 4 C 2.874243 2.468428 1.346968 0.000000 5 C 2.468428 2.874243 2.437413 1.457421 0.000000 6 C 1.472444 2.525936 2.831480 2.437413 1.346968 7 C 1.346544 2.493826 3.785317 4.219958 3.673092 8 C 2.493826 1.346544 2.437750 3.673092 4.219958 9 H 3.498761 2.187561 1.090455 2.129683 3.440920 10 H 3.962189 3.469939 2.134077 1.089388 2.184236 11 H 3.469939 3.962189 3.393747 2.184236 1.089388 12 H 2.187561 3.498761 3.921743 3.440920 2.129683 13 H 2.135522 3.489908 4.660133 4.868019 4.029074 14 H 3.489908 2.135522 2.686155 4.029074 4.868019 15 S 2.946199 2.946199 4.041448 4.836412 4.836412 16 O 3.921680 3.921680 5.169532 6.086184 6.086184 17 O 3.351677 3.351676 4.013543 4.559386 4.559387 18 H 2.158182 2.810506 4.255437 4.943431 4.611094 19 H 2.810506 2.158182 3.455390 4.611094 4.943431 6 7 8 9 10 6 C 0.000000 7 C 2.437750 0.000000 8 C 3.785317 2.961702 0.000000 9 H 3.921743 4.665156 2.630600 0.000000 10 H 3.393747 5.307018 4.569568 2.492272 0.000000 11 H 2.134077 4.569568 5.307018 4.305425 2.459221 12 H 1.090455 2.630600 4.665156 5.011857 4.305425 13 H 2.686155 1.082122 4.042194 5.612845 5.926368 14 H 4.660133 4.042194 1.082122 2.415746 4.746256 15 S 4.041449 2.754062 2.754062 4.520500 5.787903 16 O 5.169532 3.333506 3.333506 5.548609 7.062166 17 O 4.013544 3.530898 3.530897 4.494852 5.374824 18 H 3.455390 1.082114 2.761108 4.966545 6.027862 19 H 4.255437 2.761108 1.082114 3.707706 5.565711 11 12 13 14 15 11 H 0.000000 12 H 2.492272 0.000000 13 H 4.746256 2.415746 0.000000 14 H 5.926368 5.612845 5.121495 0.000000 15 S 5.787903 4.520501 3.414002 3.414002 0.000000 16 O 7.062167 5.548609 3.900141 3.900141 1.408866 17 O 5.374825 4.494854 4.048701 4.048700 1.405697 18 H 5.565711 3.707706 1.794725 3.792017 2.633883 19 H 6.027862 4.966545 3.792017 1.794725 2.633883 16 17 18 19 16 O 0.000000 17 O 2.644216 0.000000 18 H 2.763240 3.762506 0.000000 19 H 2.763240 3.762505 2.178730 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079611 0.6663486 0.6356620 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3626481023 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.648801246399E-02 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.27D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.22D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.53D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.41D-08 Max=4.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.68D-09 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.89D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000666773 0.000040799 -0.000976502 2 6 0.000666772 -0.000040796 -0.000976499 3 6 0.000264601 -0.000002435 -0.000130500 4 6 -0.000048997 -0.000006095 0.000504047 5 6 -0.000048998 0.000006094 0.000504050 6 6 0.000264602 0.000002435 -0.000130501 7 6 0.001753986 0.000008113 -0.002899231 8 6 0.001753985 -0.000008107 -0.002899230 9 1 0.000015623 0.000000676 -0.000000225 10 1 -0.000032236 0.000001505 0.000092517 11 1 -0.000032237 -0.000001506 0.000092518 12 1 0.000015623 -0.000000676 -0.000000224 13 1 0.000208297 -0.000018917 -0.000400093 14 1 0.000208297 0.000018918 -0.000400091 15 16 -0.003876082 -0.000000002 0.005124349 16 8 -0.000604191 -0.000000003 0.000612589 17 8 -0.001419003 -0.000000004 0.002210749 18 1 0.000121591 -0.000042989 -0.000163860 19 1 0.000121592 0.000042989 -0.000163862 ------------------------------------------------------------------- Cartesian Forces: Max 0.005124349 RMS 0.001153860 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 = 0.003854610 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.41955 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711226 0.743936 -0.703920 2 6 0 0.711226 -0.743935 -0.703921 3 6 0 1.860312 -1.415779 -0.074026 4 6 0 2.895861 -0.728763 0.445420 5 6 0 2.895861 0.728762 0.445421 6 6 0 1.860313 1.415779 -0.074024 7 6 0 -0.288977 1.480675 -1.222626 8 6 0 -0.288978 -1.480672 -1.222629 9 1 0 1.838231 -2.505940 -0.062954 10 1 0 3.755049 -1.229571 0.890080 11 1 0 3.755050 1.229569 0.890081 12 1 0 1.838232 2.505940 -0.062951 13 1 0 -0.310898 2.560981 -1.166728 14 1 0 -0.310899 -2.560979 -1.166733 15 16 0 -1.891980 0.000000 0.496919 16 8 0 -3.113665 0.000001 -0.203519 17 8 0 -1.399523 -0.000002 1.812938 18 1 0 -1.116748 1.086023 -1.796886 19 1 0 -1.116748 -1.086020 -1.796888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487870 0.000000 3 C 2.526170 1.472597 0.000000 4 C 2.874448 2.468571 1.346913 0.000000 5 C 2.468571 2.874448 2.437466 1.457525 0.000000 6 C 1.472597 2.526170 2.831557 2.437466 1.346913 7 C 1.346198 2.493662 3.785257 4.219856 3.673003 8 C 2.493662 1.346198 2.437816 3.673003 4.219856 9 H 3.498953 2.187611 1.090442 2.129644 3.440977 10 H 3.962376 3.470092 2.134057 1.089374 2.184260 11 H 3.470092 3.962376 3.393729 2.184260 1.089374 12 H 2.187611 3.498953 3.921797 3.440977 2.129644 13 H 2.135553 3.490186 4.660770 4.868752 4.029809 14 H 3.490186 2.135553 2.686941 4.029809 4.868752 15 S 2.961779 2.961779 4.050939 4.843260 4.843260 16 O 3.928566 3.928566 5.173167 6.088236 6.088236 17 O 3.367979 3.367978 4.023877 4.566347 4.566347 18 H 2.157101 2.807990 4.253251 4.941903 4.610488 19 H 2.807989 2.157101 3.455413 4.610488 4.941903 6 7 8 9 10 6 C 0.000000 7 C 2.437816 0.000000 8 C 3.785257 2.961347 0.000000 9 H 3.921797 4.665078 2.630786 0.000000 10 H 3.393729 5.306893 4.569545 2.492305 0.000000 11 H 2.134057 4.569545 5.306893 4.305403 2.459140 12 H 1.090442 2.630786 4.665078 5.011881 4.305403 13 H 2.686941 1.081974 4.042100 5.613445 5.927114 14 H 4.660770 4.042100 1.081974 2.416634 4.747111 15 S 4.050939 2.778282 2.778282 4.528539 5.792698 16 O 5.173167 3.348109 3.348110 5.551646 7.063076 17 O 4.023878 3.555329 3.555329 4.503526 5.378952 18 H 3.455413 1.082002 2.757336 4.963932 6.026289 19 H 4.253251 2.757336 1.082002 3.708720 5.565501 11 12 13 14 15 11 H 0.000000 12 H 2.492305 0.000000 13 H 4.747111 2.416633 0.000000 14 H 5.927114 5.613446 5.121960 0.000000 15 S 5.792699 4.528540 3.438920 3.438919 0.000000 16 O 7.063076 5.551647 3.916873 3.916873 1.408236 17 O 5.378953 4.503528 4.077027 4.077026 1.405140 18 H 5.565501 3.708720 1.794991 3.787758 2.653672 19 H 6.026289 4.963932 3.787758 1.794991 2.653672 16 17 18 19 16 O 0.000000 17 O 2.646579 0.000000 18 H 2.775958 3.780243 0.000000 19 H 2.775959 3.780243 2.172043 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7954734 0.6633149 0.6344718 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0542948364 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.698093129671E-02 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.47D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.33D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.14D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.51D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=4.28D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.49D-09 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000678100 0.000031791 -0.000983625 2 6 0.000678101 -0.000031788 -0.000983627 3 6 0.000267750 -0.000005420 -0.000169580 4 6 -0.000073697 -0.000006321 0.000507907 5 6 -0.000073695 0.000006321 0.000507905 6 6 0.000267749 0.000005421 -0.000169577 7 6 0.001559432 -0.000067061 -0.002601919 8 6 0.001559431 0.000067067 -0.002601916 9 1 0.000017546 0.000000281 -0.000007869 10 1 -0.000035508 0.000001667 0.000093351 11 1 -0.000035508 -0.000001667 0.000093350 12 1 0.000017547 -0.000000281 -0.000007869 13 1 0.000174130 -0.000022280 -0.000345213 14 1 0.000174131 0.000022281 -0.000345215 15 16 -0.003345317 -0.000000007 0.004561594 16 8 -0.000569114 0.000000000 0.000675997 17 8 -0.001491534 -0.000000001 0.002096322 18 1 0.000115229 -0.000045593 -0.000160009 19 1 0.000115227 0.000045593 -0.000160007 ------------------------------------------------------------------- Cartesian Forces: Max 0.004561594 RMS 0.001041247 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 = 0.003483572 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.66380 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.715250 0.744016 -0.709661 2 6 0 0.715250 -0.744014 -0.709662 3 6 0 1.861919 -1.415840 -0.075107 4 6 0 2.895358 -0.728810 0.448405 5 6 0 2.895359 0.728809 0.448406 6 6 0 1.861920 1.415840 -0.075105 7 6 0 -0.280374 1.480157 -1.237187 8 6 0 -0.280374 -1.480154 -1.237190 9 1 0 1.839557 -2.505978 -0.063746 10 1 0 3.752681 -1.229528 0.896725 11 1 0 3.752681 1.229525 0.896726 12 1 0 1.839558 2.505977 -0.063743 13 1 0 -0.299899 2.560740 -1.189094 14 1 0 -0.299899 -2.560738 -1.189098 15 16 0 -1.898794 0.000000 0.506421 16 8 0 -3.116144 0.000001 -0.200462 17 8 0 -1.406223 -0.000002 1.821908 18 1 0 -1.109290 1.082396 -1.807467 19 1 0 -1.109290 -1.082393 -1.807469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488030 0.000000 3 C 2.526358 1.472705 0.000000 4 C 2.874579 2.468648 1.346875 0.000000 5 C 2.468648 2.874579 2.437537 1.457620 0.000000 6 C 1.472705 2.526358 2.831681 2.437537 1.346875 7 C 1.345903 2.493288 3.785056 4.219719 3.673013 8 C 2.493288 1.345903 2.438031 3.673013 4.219719 9 H 3.499104 2.187644 1.090426 2.129633 3.441055 10 H 3.962491 3.470185 2.134045 1.089362 2.184279 11 H 3.470185 3.962491 3.393730 2.184279 1.089362 12 H 2.187644 3.499104 3.921898 3.441055 2.129633 13 H 2.135620 3.490241 4.661289 4.869519 4.030763 14 H 3.490241 2.135620 2.687978 4.030763 4.869519 15 S 2.977523 2.977522 4.060263 4.849580 4.849580 16 O 3.936042 3.936042 5.177010 6.090185 6.090185 17 O 3.385713 3.385713 4.035346 4.573978 4.573978 18 H 2.156067 2.805334 4.250922 4.940307 4.609902 19 H 2.805334 2.156067 3.455481 4.609902 4.940307 6 7 8 9 10 6 C 0.000000 7 C 2.438031 0.000000 8 C 3.785056 2.960311 0.000000 9 H 3.921898 4.664797 2.631234 0.000000 10 H 3.393730 5.306741 4.569676 2.492363 0.000000 11 H 2.134045 4.569676 5.306741 4.305408 2.459053 12 H 1.090426 2.631234 4.664797 5.011955 4.305408 13 H 2.687978 1.081830 4.041228 5.613850 5.927914 14 H 4.661289 4.041228 1.081830 2.417993 4.748282 15 S 4.060264 2.801841 2.801841 4.536549 5.796830 16 O 5.177011 3.362626 3.362626 5.554961 7.063732 17 O 4.035347 3.580010 3.580009 4.513390 5.383492 18 H 3.455481 1.081912 2.752995 4.961117 6.024649 19 H 4.250922 2.752995 1.081912 3.709833 5.565346 11 12 13 14 15 11 H 0.000000 12 H 2.492363 0.000000 13 H 4.748282 2.417993 0.000000 14 H 5.927914 5.613850 5.121478 0.000000 15 S 5.796831 4.536550 3.462460 3.462460 0.000000 16 O 7.063733 5.554961 3.932686 3.932686 1.407702 17 O 5.383493 4.513392 4.104569 4.104568 1.404683 18 H 5.565346 3.709833 1.795272 3.782846 2.673757 19 H 6.024649 4.961117 3.782846 1.795272 2.673757 16 17 18 19 16 O 0.000000 17 O 2.648361 0.000000 18 H 2.789536 3.798963 0.000000 19 H 2.789536 3.798963 2.164789 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7831153 0.6602554 0.6332895 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7457808543 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.742878840401E-02 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.07D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.49D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=4.15D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.27D-09 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.79D-09 Max=1.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000675496 0.000024941 -0.000976710 2 6 0.000675494 -0.000024939 -0.000976706 3 6 0.000269748 -0.000006245 -0.000204526 4 6 -0.000096285 -0.000006879 0.000505921 5 6 -0.000096287 0.000006878 0.000505925 6 6 0.000269750 0.000006246 -0.000204528 7 6 0.001389246 -0.000106942 -0.002328784 8 6 0.001389246 0.000106946 -0.002328784 9 1 0.000019573 0.000000040 -0.000015043 10 1 -0.000038398 0.000001829 0.000092977 11 1 -0.000038398 -0.000001829 0.000092979 12 1 0.000019573 -0.000000040 -0.000015042 13 1 0.000146690 -0.000022698 -0.000297276 14 1 0.000146689 0.000022699 -0.000297274 15 16 -0.002875463 0.000000000 0.004054961 16 8 -0.000535523 -0.000000003 0.000717006 17 8 -0.001536981 -0.000000004 0.001981180 18 1 0.000107915 -0.000044582 -0.000153137 19 1 0.000107916 0.000044582 -0.000153139 ------------------------------------------------------------------- Cartesian Forces: Max 0.004054961 RMS 0.000940573 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 = 0.003157200 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.90805 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719603 0.744074 -0.715890 2 6 0 0.719603 -0.744073 -0.715891 3 6 0 1.863674 -1.415917 -0.076510 4 6 0 2.894684 -0.728853 0.451658 5 6 0 2.894684 0.728852 0.451659 6 6 0 1.863675 1.415917 -0.076508 7 6 0 -0.271943 1.479424 -1.251496 8 6 0 -0.271944 -1.479421 -1.251499 9 1 0 1.841156 -2.506035 -0.065138 10 1 0 3.749940 -1.229483 0.903982 11 1 0 3.749940 1.229481 0.903983 12 1 0 1.841157 2.506034 -0.065135 13 1 0 -0.289652 2.560185 -1.210269 14 1 0 -0.289653 -2.560183 -1.210274 15 16 0 -1.905223 0.000000 0.515700 16 8 0 -3.118697 0.000001 -0.196952 17 8 0 -1.413740 -0.000002 1.831209 18 1 0 -1.101588 1.078679 -1.818481 19 1 0 -1.101588 -1.078675 -1.818484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488147 0.000000 3 C 2.526513 1.472781 0.000000 4 C 2.874658 2.468680 1.346848 0.000000 5 C 2.468680 2.874658 2.437618 1.457705 0.000000 6 C 1.472781 2.526513 2.831835 2.437618 1.346848 7 C 1.345651 2.492784 3.784766 4.219568 3.673095 8 C 2.492784 1.345651 2.438339 3.673095 4.219568 9 H 3.499224 2.187663 1.090409 2.129642 3.441147 10 H 3.962556 3.470238 2.134038 1.089353 2.184292 11 H 3.470238 3.962556 3.393744 2.184292 1.089353 12 H 2.187663 3.499224 3.922033 3.441147 2.129642 13 H 2.135712 3.490147 4.661718 4.870295 4.031847 14 H 3.490147 2.135712 2.689160 4.031847 4.870295 15 S 2.993355 2.993355 4.069413 4.855351 4.855352 16 O 3.944044 3.944044 5.181057 6.092017 6.092017 17 O 3.404778 3.404778 4.047919 4.582238 4.582238 18 H 2.155088 2.802653 4.248559 4.938714 4.609350 19 H 2.802653 2.155088 3.455573 4.609350 4.938714 6 7 8 9 10 6 C 0.000000 7 C 2.438339 0.000000 8 C 3.784766 2.958845 0.000000 9 H 3.922033 4.664388 2.631839 0.000000 10 H 3.393744 5.306581 4.569914 2.492435 0.000000 11 H 2.134038 4.569914 5.306581 4.305430 2.458964 12 H 1.090409 2.631839 4.664388 5.012069 4.305430 13 H 2.689160 1.081692 4.039856 5.614112 5.928739 14 H 4.661718 4.039856 1.081692 2.419631 4.749647 15 S 4.069413 2.824762 2.824762 4.544550 5.800281 16 O 5.181057 3.377094 3.377094 5.558572 7.064124 17 O 4.047921 3.604923 3.604923 4.524453 5.388410 18 H 3.455573 1.081841 2.748391 4.958238 6.023017 19 H 4.248559 2.748391 1.081841 3.710973 5.565239 11 12 13 14 15 11 H 0.000000 12 H 2.492435 0.000000 13 H 4.749647 2.419631 0.000000 14 H 5.928739 5.614112 5.120368 0.000000 15 S 5.800281 4.544551 3.484766 3.484765 0.000000 16 O 7.064125 5.558573 3.947765 3.947765 1.407264 17 O 5.388411 4.524455 4.131431 4.131430 1.404322 18 H 5.565239 3.710973 1.795556 3.777627 2.694027 19 H 6.023017 4.958238 3.777627 1.795556 2.694027 16 17 18 19 16 O 0.000000 17 O 2.649588 0.000000 18 H 2.803860 3.818538 0.000000 19 H 2.803861 3.818538 2.157354 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7708706 0.6571834 0.6321104 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4369821143 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.783644686663E-02 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.50D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.01D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.48D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.10D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.12D-09 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.74D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000661750 0.000019706 -0.000957366 2 6 0.000661751 -0.000019703 -0.000957370 3 6 0.000270001 -0.000005275 -0.000233185 4 6 -0.000115619 -0.000007656 0.000497556 5 6 -0.000115617 0.000007656 0.000497552 6 6 0.000269999 0.000005275 -0.000233180 7 6 0.001241846 -0.000121380 -0.002081977 8 6 0.001241844 0.000121385 -0.002081973 9 1 0.000021456 -0.000000033 -0.000021274 10 1 -0.000040749 0.000001979 0.000091344 11 1 -0.000040748 -0.000001979 0.000091343 12 1 0.000021456 0.000000034 -0.000021274 13 1 0.000125004 -0.000021242 -0.000256025 14 1 0.000125006 0.000021242 -0.000256027 15 16 -0.002467954 -0.000000005 0.003607133 16 8 -0.000502395 -0.000000001 0.000737176 17 8 -0.001557471 -0.000000001 0.001866594 18 1 0.000100222 -0.000041102 -0.000144526 19 1 0.000100220 0.000041102 -0.000144523 ------------------------------------------------------------------- Cartesian Forces: Max 0.003607133 RMS 0.000851496 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 = 0.002901663 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 4.15230 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724230 0.744117 -0.722551 2 6 0 0.724230 -0.744116 -0.722552 3 6 0 1.865571 -1.416001 -0.078235 4 6 0 2.893838 -0.728891 0.455150 5 6 0 2.893839 0.728890 0.455150 6 6 0 1.865572 1.416001 -0.078233 7 6 0 -0.263665 1.478585 -1.265520 8 6 0 -0.263666 -1.478582 -1.265523 9 1 0 1.843042 -2.506105 -0.067141 10 1 0 3.746837 -1.229440 0.911787 11 1 0 3.746838 1.229437 0.911788 12 1 0 1.843043 2.506105 -0.067138 13 1 0 -0.280006 2.559450 -1.230288 14 1 0 -0.280006 -2.559448 -1.230293 15 16 0 -1.911276 0.000000 0.524755 16 8 0 -3.121308 0.000001 -0.193043 17 8 0 -1.422025 -0.000002 1.840805 18 1 0 -1.093723 1.075036 -1.829793 19 1 0 -1.093723 -1.075032 -1.829796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488233 0.000000 3 C 2.526641 1.472832 0.000000 4 C 2.874706 2.468687 1.346830 0.000000 5 C 2.468687 2.874706 2.437702 1.457781 0.000000 6 C 1.472832 2.526641 2.832003 2.437702 1.346830 7 C 1.345435 2.492218 3.784432 4.219417 3.673225 8 C 2.492218 1.345435 2.438692 3.673225 4.219417 9 H 3.499321 2.187672 1.090393 2.129660 3.441243 10 H 3.962592 3.470268 2.134036 1.089345 2.184302 11 H 3.470268 3.962592 3.393767 2.184302 1.089345 12 H 2.187672 3.499321 3.922187 3.441243 2.129660 13 H 2.135819 3.489962 4.662075 4.871055 4.032982 14 H 3.489962 2.135819 2.690393 4.032982 4.871055 15 S 3.009215 3.009215 4.078386 4.860582 4.860582 16 O 3.952499 3.952499 5.185287 6.093720 6.093720 17 O 3.425043 3.425042 4.061534 4.591078 4.591078 18 H 2.154170 2.800044 4.246251 4.937182 4.608843 19 H 2.800044 2.154170 3.455669 4.608843 4.937182 6 7 8 9 10 6 C 0.000000 7 C 2.438692 0.000000 8 C 3.784432 2.957167 0.000000 9 H 3.922187 4.663912 2.632515 0.000000 10 H 3.393767 5.306429 4.570217 2.492511 0.000000 11 H 2.134036 4.570217 5.306429 4.305464 2.458877 12 H 1.090393 2.632515 4.663912 5.012210 4.305464 13 H 2.690393 1.081563 4.038219 5.614276 5.929556 14 H 4.662075 4.038219 1.081563 2.421384 4.751094 15 S 4.078387 2.847090 2.847089 4.552560 5.803065 16 O 5.185288 3.391539 3.391539 5.562480 7.064247 17 O 4.061535 3.630051 3.630051 4.536681 5.393674 18 H 3.455669 1.081782 2.743786 4.955411 6.021453 19 H 4.246251 2.743786 1.081782 3.712076 5.565172 11 12 13 14 15 11 H 0.000000 12 H 2.492511 0.000000 13 H 4.751094 2.421384 0.000000 14 H 5.929556 5.614276 5.118898 0.000000 15 S 5.803065 4.552561 3.505996 3.505996 0.000000 16 O 7.064247 5.562480 3.962279 3.962279 1.406915 17 O 5.393675 4.536683 4.157718 4.157717 1.404050 18 H 5.565172 3.712076 1.795837 3.772401 2.714404 19 H 6.021452 4.955411 3.772401 1.795837 2.714405 16 17 18 19 16 O 0.000000 17 O 2.650302 0.000000 18 H 2.818821 3.838851 0.000000 19 H 2.818821 3.838851 2.150068 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7587304 0.6541101 0.6309303 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1279150526 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.820838628192E-02 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.94D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.46D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.07D-08 Max=4.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.05D-09 Max=9.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000639799 0.000015689 -0.000927705 2 6 0.000639797 -0.000015687 -0.000927700 3 6 0.000268071 -0.000003095 -0.000254085 4 6 -0.000130860 -0.000008567 0.000482738 5 6 -0.000130863 0.000008566 0.000482744 6 6 0.000268074 0.000003096 -0.000254089 7 6 0.001114895 -0.000119493 -0.001862060 8 6 0.001114895 0.000119496 -0.001862061 9 1 0.000022988 0.000000048 -0.000026213 10 1 -0.000042434 0.000002110 0.000088491 11 1 -0.000042435 -0.000002110 0.000088492 12 1 0.000022988 -0.000000048 -0.000026213 13 1 0.000107964 -0.000018784 -0.000220956 14 1 0.000107962 0.000018785 -0.000220954 15 16 -0.002121217 0.000000000 0.003217497 16 8 -0.000468964 -0.000000003 0.000738719 17 8 -0.001555851 -0.000000004 0.001753721 18 1 0.000092595 -0.000036264 -0.000135182 19 1 0.000092597 0.000036265 -0.000135184 ------------------------------------------------------------------- Cartesian Forces: Max 0.003217497 RMS 0.000773194 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 = 0.002746219 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 4.39657 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729080 0.744149 -0.729579 2 6 0 0.729080 -0.744148 -0.729580 3 6 0 1.867599 -1.416086 -0.080262 4 6 0 2.892831 -0.728925 0.458837 5 6 0 2.892831 0.728924 0.458838 6 6 0 1.867600 1.416086 -0.080261 7 6 0 -0.255518 1.477722 -1.279242 8 6 0 -0.255518 -1.477719 -1.279245 9 1 0 1.845207 -2.506183 -0.069726 10 1 0 3.743401 -1.229399 0.920049 11 1 0 3.743402 1.229396 0.920051 12 1 0 1.845208 2.506183 -0.069723 13 1 0 -0.270822 2.558640 -1.249217 14 1 0 -0.270823 -2.558638 -1.249222 15 16 0 -1.916979 0.000000 0.533596 16 8 0 -3.123957 0.000001 -0.188803 17 8 0 -1.431011 -0.000002 1.850659 18 1 0 -1.085752 1.071588 -1.841304 19 1 0 -1.085752 -1.071585 -1.841306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488297 0.000000 3 C 2.526748 1.472869 0.000000 4 C 2.874735 2.468681 1.346818 0.000000 5 C 2.468681 2.874735 2.437785 1.457849 0.000000 6 C 1.472869 2.526748 2.832171 2.437785 1.346818 7 C 1.345248 2.491639 3.784086 4.219279 3.673381 8 C 2.491639 1.345248 2.439055 3.673381 4.219279 9 H 3.499401 2.187674 1.090378 2.129681 3.441339 10 H 3.962612 3.470285 2.134035 1.089339 2.184310 11 H 3.470285 3.962612 3.393794 2.184310 1.089339 12 H 2.187674 3.499401 3.922347 3.441339 2.129681 13 H 2.135932 3.489733 4.662376 4.871779 4.034107 14 H 3.489733 2.135932 2.691606 4.034107 4.871780 15 S 3.025061 3.025061 4.087194 4.865305 4.865305 16 O 3.961324 3.961324 5.189674 6.095285 6.095285 17 O 3.446358 3.446357 4.076099 4.600446 4.600447 18 H 2.153315 2.797578 4.244064 4.935749 4.608383 19 H 2.797578 2.153315 3.455755 4.608383 4.935749 6 7 8 9 10 6 C 0.000000 7 C 2.439055 0.000000 8 C 3.784086 2.955442 0.000000 9 H 3.922347 4.663419 2.633196 0.000000 10 H 3.393794 5.306293 4.570549 2.492584 0.000000 11 H 2.134035 4.570549 5.306293 4.305503 2.458795 12 H 1.090378 2.633196 4.663419 5.012367 4.305503 13 H 2.691606 1.081443 4.036500 5.614376 5.930341 14 H 4.662376 4.036500 1.081443 2.423127 4.752537 15 S 4.087194 2.868885 2.868884 4.560591 5.805228 16 O 5.189674 3.405974 3.405974 5.566661 7.064105 17 O 4.076100 3.655371 3.655370 4.549992 5.399258 18 H 3.455755 1.081733 2.739374 4.952722 6.019994 19 H 4.244063 2.739374 1.081733 3.713097 5.565133 11 12 13 14 15 11 H 0.000000 12 H 2.492584 0.000000 13 H 4.752537 2.423127 0.000000 14 H 5.930341 5.614376 5.117278 0.000000 15 S 5.805228 4.560592 3.526315 3.526314 0.000000 16 O 7.064105 5.566662 3.976366 3.976366 1.406647 17 O 5.399259 4.549994 4.183530 4.183528 1.403859 18 H 5.565133 3.713097 1.796107 3.767388 2.734847 19 H 6.019994 4.952722 3.767388 1.796107 2.734847 16 17 18 19 16 O 0.000000 17 O 2.650560 0.000000 18 H 2.834314 3.859805 0.000000 19 H 2.834314 3.859805 2.143173 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7466929 0.6510438 0.6297456 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8187224704 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.854861604802E-02 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.55D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.18D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.86D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.45D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.04D-08 Max=3.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.98D-09 Max=9.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000612294 0.000012612 -0.000889964 2 6 0.000612294 -0.000012610 -0.000889968 3 6 0.000263731 -0.000000318 -0.000266711 4 6 -0.000141539 -0.000009505 0.000461952 5 6 -0.000141537 0.000009504 0.000461948 6 6 0.000263729 0.000000318 -0.000266705 7 6 0.001005811 -0.000108649 -0.001668347 8 6 0.001005810 0.000108653 -0.001668343 9 1 0.000024028 0.000000249 -0.000029682 10 1 -0.000043381 0.000002219 0.000084563 11 1 -0.000043381 -0.000002219 0.000084561 12 1 0.000024029 -0.000000249 -0.000029682 13 1 0.000094515 -0.000015970 -0.000191420 14 1 0.000094517 0.000015970 -0.000191422 15 16 -0.001831409 -0.000000005 0.002882932 16 8 -0.000434835 0.000000000 0.000724268 17 8 -0.001535418 -0.000000001 0.001643691 18 1 0.000085372 -0.000030980 -0.000125837 19 1 0.000085370 0.000030980 -0.000125835 ------------------------------------------------------------------- Cartesian Forces: Max 0.002882932 RMS 0.000704563 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 = 0.002712943 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 = 4.64084 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734106 0.744173 -0.736907 2 6 0 0.734105 -0.744171 -0.736908 3 6 0 1.869741 -1.416166 -0.082558 4 6 0 2.891680 -0.728955 0.462669 5 6 0 2.891681 0.728953 0.462670 6 6 0 1.869742 1.416166 -0.082556 7 6 0 -0.247479 1.476891 -1.292668 8 6 0 -0.247480 -1.476889 -1.292670 9 1 0 1.847626 -2.506264 -0.072827 10 1 0 3.739673 -1.229362 0.928662 11 1 0 3.739674 1.229360 0.928664 12 1 0 1.847628 2.506264 -0.072823 13 1 0 -0.261988 2.557826 -1.267149 14 1 0 -0.261988 -2.557823 -1.267153 15 16 0 -1.922371 0.000000 0.542250 16 8 0 -3.126618 0.000001 -0.184311 17 8 0 -1.440624 -0.000002 1.860733 18 1 0 -1.077709 1.068410 -1.852950 19 1 0 -1.077709 -1.068406 -1.852952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488344 0.000000 3 C 2.526837 1.472895 0.000000 4 C 2.874755 2.468673 1.346808 0.000000 5 C 2.468673 2.874755 2.437862 1.457908 0.000000 6 C 1.472895 2.526837 2.832331 2.437862 1.346808 7 C 1.345086 2.491083 3.783750 4.219157 3.673547 8 C 2.491083 1.345086 2.439402 3.673547 4.219157 9 H 3.499467 2.187670 1.090366 2.129702 3.441429 10 H 3.962625 3.470299 2.134036 1.089334 2.184317 11 H 3.470299 3.962625 3.393821 2.184317 1.089334 12 H 2.187670 3.499467 3.922504 3.441429 2.129702 13 H 2.136047 3.489490 4.662631 4.872455 4.035179 14 H 3.489490 2.136047 2.692753 4.035179 4.872455 15 S 3.040872 3.040872 4.095854 4.869579 4.869579 16 O 3.970433 3.970433 5.194178 6.096710 6.096710 17 O 3.468570 3.468570 4.091505 4.610294 4.610295 18 H 2.152522 2.795294 4.242035 4.934436 4.607969 19 H 2.795294 2.152522 3.455820 4.607969 4.934436 6 7 8 9 10 6 C 0.000000 7 C 2.439402 0.000000 8 C 3.783750 2.953780 0.000000 9 H 3.922504 4.662939 2.633838 0.000000 10 H 3.393821 5.306176 4.570884 2.492649 0.000000 11 H 2.134036 4.570884 5.306176 4.305544 2.458722 12 H 1.090366 2.633838 4.662939 5.012527 4.305544 13 H 2.692753 1.081333 4.034821 5.614435 5.931076 14 H 4.662631 4.034821 1.081333 2.424778 4.753915 15 S 4.095855 2.890224 2.890223 4.568649 5.806840 16 O 5.194178 3.420395 3.420395 5.571077 7.063710 17 O 4.091507 3.680862 3.680861 4.564273 5.405142 18 H 3.455820 1.081690 2.735276 4.950223 6.018662 19 H 4.242035 2.735276 1.081690 3.714010 5.565111 11 12 13 14 15 11 H 0.000000 12 H 2.492649 0.000000 13 H 4.753915 2.424778 0.000000 14 H 5.931076 5.614435 5.115649 0.000000 15 S 5.806840 4.568650 3.545881 3.545880 0.000000 16 O 7.063710 5.571077 3.990127 3.990127 1.406450 17 O 5.405143 4.564275 4.208956 4.208955 1.403737 18 H 5.565111 3.714010 1.796364 3.762728 2.755347 19 H 6.018662 4.950223 3.762728 1.796364 2.755347 16 17 18 19 16 O 0.000000 17 O 2.650431 0.000000 18 H 2.850242 3.881321 0.000000 19 H 2.850243 3.881321 2.136815 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7347613 0.6479899 0.6285534 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5096222957 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.886065069540E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.52D-05 Max=9.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.79D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.43D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.00D-08 Max=3.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.90D-09 Max=8.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000581399 0.000010280 -0.000846389 2 6 0.000581398 -0.000010278 -0.000846384 3 6 0.000256974 0.000002556 -0.000271381 4 6 -0.000147566 -0.000010382 0.000436098 5 6 -0.000147568 0.000010381 0.000436104 6 6 0.000256977 -0.000002555 -0.000271386 7 6 0.000912100 -0.000094118 -0.001499180 8 6 0.000912101 0.000094120 -0.001499182 9 1 0.000024517 0.000000520 -0.000031681 10 1 -0.000043567 0.000002302 0.000079757 11 1 -0.000043568 -0.000002303 0.000079759 12 1 0.000024517 -0.000000520 -0.000031681 13 1 0.000083790 -0.000013220 -0.000166731 14 1 0.000083788 0.000013220 -0.000166728 15 16 -0.001593142 0.000000001 0.002598590 16 8 -0.000399943 -0.000000002 0.000696731 17 8 -0.001499716 -0.000000003 0.001537562 18 1 0.000078753 -0.000025873 -0.000116937 19 1 0.000078755 0.000025873 -0.000116940 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598590 RMS 0.000644401 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 = 0.002804539 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 4.88513 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739267 0.744191 -0.744466 2 6 0 0.739267 -0.744190 -0.744467 3 6 0 1.871977 -1.416239 -0.085077 4 6 0 2.890411 -0.728981 0.466591 5 6 0 2.890411 0.728979 0.466592 6 6 0 1.871978 1.416238 -0.085075 7 6 0 -0.239526 1.476124 -1.305814 8 6 0 -0.239526 -1.476121 -1.305817 9 1 0 1.850264 -2.506342 -0.076352 10 1 0 3.735708 -1.229329 0.937511 11 1 0 3.735708 1.229327 0.937513 12 1 0 1.850265 2.506342 -0.076349 13 1 0 -0.253409 2.557050 -1.284194 14 1 0 -0.253409 -2.557048 -1.284199 15 16 0 -1.927503 0.000000 0.550753 16 8 0 -3.129265 0.000001 -0.179648 17 8 0 -1.450784 -0.000002 1.870995 18 1 0 -1.069605 1.065530 -1.864699 19 1 0 -1.069605 -1.065526 -1.864701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488381 0.000000 3 C 2.526911 1.472915 0.000000 4 C 2.874772 2.468667 1.346800 0.000000 5 C 2.468667 2.874772 2.437931 1.457960 0.000000 6 C 1.472915 2.526911 2.832477 2.437931 1.346800 7 C 1.344943 2.490570 3.783438 4.219053 3.673711 8 C 2.490570 1.344943 2.439720 3.673711 4.219053 9 H 3.499522 2.187664 1.090355 2.129720 3.441511 10 H 3.962636 3.470313 2.134037 1.089330 2.184322 11 H 3.470313 3.962636 3.393847 2.184322 1.089330 12 H 2.187664 3.499522 3.922650 3.441511 2.129720 13 H 2.136158 3.489254 4.662850 4.873074 4.036174 14 H 3.489254 2.136158 2.693809 4.036174 4.873074 15 S 3.056644 3.056644 4.104395 4.873478 4.873478 16 O 3.979745 3.979745 5.198759 6.097994 6.097994 17 O 3.491529 3.491529 4.107637 4.620577 4.620578 18 H 2.151790 2.793210 4.240181 4.933245 4.607593 19 H 2.793210 2.151790 3.455860 4.607593 4.933245 6 7 8 9 10 6 C 0.000000 7 C 2.439720 0.000000 8 C 3.783438 2.952245 0.000000 9 H 3.922650 4.662492 2.634418 0.000000 10 H 3.393847 5.306078 4.571204 2.492705 0.000000 11 H 2.134037 4.571204 5.306078 4.305583 2.458656 12 H 1.090355 2.634418 4.662492 5.012684 4.305583 13 H 2.693809 1.081232 4.033253 5.614469 5.931753 14 H 4.662850 4.033253 1.081232 2.426295 4.755196 15 S 4.104396 2.911194 2.911194 4.576738 5.807993 16 O 5.198759 3.434790 3.434790 5.575673 7.063083 17 O 4.107638 3.706509 3.706508 4.579390 5.411315 18 H 3.455860 1.081652 2.731551 4.947938 6.017457 19 H 4.240181 2.731551 1.081652 3.714805 5.565093 11 12 13 14 15 11 H 0.000000 12 H 2.492705 0.000000 13 H 4.755196 2.426295 0.000000 14 H 5.931753 5.614469 5.114098 0.000000 15 S 5.807993 4.576739 3.564847 3.564846 0.000000 16 O 7.063083 5.575673 4.003632 4.003632 1.406313 17 O 5.411316 4.579392 4.234081 4.234080 1.403674 18 H 5.565093 3.714805 1.796607 3.758487 2.775923 19 H 6.017457 4.947938 3.758487 1.796607 2.775923 16 17 18 19 16 O 0.000000 17 O 2.649987 0.000000 18 H 2.866521 3.903340 0.000000 19 H 2.866522 3.903340 2.131056 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7229411 0.6449507 0.6273507 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2008443328 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.914753560170E-02 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=9.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.10D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.71D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.42D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.97D-08 Max=3.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=8.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000548786 0.000008543 -0.000799028 2 6 0.000548787 -0.000008540 -0.000799033 3 6 0.000248004 0.000005181 -0.000269144 4 6 -0.000149200 -0.000011102 0.000406419 5 6 -0.000149198 0.000011102 0.000406414 6 6 0.000248002 -0.000005181 -0.000269138 7 6 0.000831506 -0.000079159 -0.001352303 8 6 0.000831504 0.000079163 -0.001352299 9 1 0.000024463 0.000000809 -0.000032356 10 1 -0.000043031 0.000002357 0.000074325 11 1 -0.000043030 -0.000002357 0.000074323 12 1 0.000024463 -0.000000809 -0.000032356 13 1 0.000075111 -0.000010766 -0.000146183 14 1 0.000075114 0.000010766 -0.000146185 15 16 -0.001400083 -0.000000004 0.002358603 16 8 -0.000364549 -0.000000001 0.000659110 17 8 -0.001452334 0.000000000 0.001436301 18 1 0.000072844 -0.000021293 -0.000108737 19 1 0.000072841 0.000021293 -0.000108734 ------------------------------------------------------------------- Cartesian Forces: Max 0.002358603 RMS 0.000591541 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 = 0.002996540 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 5.12942 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.744530 0.744205 -0.752192 2 6 0 0.744530 -0.744203 -0.752193 3 6 0 1.874286 -1.416303 -0.087771 4 6 0 2.889052 -0.729003 0.470547 5 6 0 2.889053 0.729002 0.470548 6 6 0 1.874287 1.416303 -0.087769 7 6 0 -0.231633 1.475434 -1.318712 8 6 0 -0.231633 -1.475431 -1.318715 9 1 0 1.853074 -2.506415 -0.080199 10 1 0 3.731561 -1.229300 0.946481 11 1 0 3.731562 1.229298 0.946483 12 1 0 1.853076 2.506415 -0.080196 13 1 0 -0.245012 2.556336 -1.300474 14 1 0 -0.245013 -2.556334 -1.300478 15 16 0 -1.932431 0.000000 0.559147 16 8 0 -3.131867 0.000001 -0.174896 17 8 0 -1.461415 -0.000002 1.881414 18 1 0 -1.061438 1.062949 -1.876543 19 1 0 -1.061439 -1.062946 -1.876545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488408 0.000000 3 C 2.526974 1.472931 0.000000 4 C 2.874789 2.468664 1.346792 0.000000 5 C 2.468664 2.874789 2.437992 1.458006 0.000000 6 C 1.472931 2.526974 2.832606 2.437992 1.346792 7 C 1.344818 2.490106 3.783154 4.218965 3.673866 8 C 2.490106 1.344818 2.440004 3.673866 4.218965 9 H 3.499568 2.187656 1.090345 2.129733 3.441584 10 H 3.962647 3.470328 2.134038 1.089326 2.184327 11 H 3.470328 3.962647 3.393871 2.184327 1.089326 12 H 2.187656 3.499568 3.922783 3.441584 2.129733 13 H 2.136265 3.489035 4.663040 4.873637 4.037082 14 H 3.489035 2.136265 2.694765 4.037082 4.873637 15 S 3.072389 3.072389 4.112848 4.877089 4.877090 16 O 3.989181 3.989181 5.203372 6.099140 6.099141 17 O 3.515098 3.515098 4.124378 4.631258 4.631259 18 H 2.151113 2.791323 4.238500 4.932170 4.607248 19 H 2.791323 2.151113 3.455873 4.607248 4.932170 6 7 8 9 10 6 C 0.000000 7 C 2.440004 0.000000 8 C 3.783154 2.950865 0.000000 9 H 3.922783 4.662085 2.634930 0.000000 10 H 3.393870 5.305996 4.571499 2.492751 0.000000 11 H 2.134038 4.571499 5.305996 4.305618 2.458598 12 H 1.090345 2.634930 4.662085 5.012830 4.305618 13 H 2.694765 1.081139 4.031831 5.614489 5.932368 14 H 4.663040 4.031831 1.081139 2.427662 4.756363 15 S 4.112848 2.931890 2.931889 4.584859 5.808788 16 O 5.203372 3.449141 3.449142 5.580388 7.062246 17 O 4.124380 3.732302 3.732302 4.595201 5.417774 18 H 3.455873 1.081617 2.728209 4.945867 6.016371 19 H 4.238500 2.728209 1.081617 3.715488 5.565070 11 12 13 14 15 11 H 0.000000 12 H 2.492751 0.000000 13 H 4.756363 2.427662 0.000000 14 H 5.932368 5.614489 5.112670 0.000000 15 S 5.808789 4.584860 3.583355 3.583354 0.000000 16 O 7.062246 5.580388 4.016928 4.016928 1.406223 17 O 5.417775 4.595202 4.258980 4.258979 1.403654 18 H 5.565070 3.715488 1.796834 3.754679 2.796619 19 H 6.016371 4.945867 3.754679 1.796834 2.796619 16 17 18 19 16 O 0.000000 17 O 2.649305 0.000000 18 H 2.883078 3.925823 0.000000 19 H 2.883078 3.925823 2.125895 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7112377 0.6419260 0.6261351 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8925810851 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.941190818583E-02 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.44D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.64D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.40D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.94D-08 Max=3.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.74D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000515704 0.000007280 -0.000749760 2 6 0.000515702 -0.000007279 -0.000749755 3 6 0.000237182 0.000007368 -0.000261401 4 6 -0.000146945 -0.000011595 0.000374252 5 6 -0.000146948 0.000011594 0.000374258 6 6 0.000237185 -0.000007367 -0.000261406 7 6 0.000762048 -0.000065492 -0.001225128 8 6 0.000762049 0.000065493 -0.001225130 9 1 0.000023927 0.000001074 -0.000031944 10 1 -0.000041853 0.000002381 0.000068513 11 1 -0.000041854 -0.000002381 0.000068516 12 1 0.000023926 -0.000001074 -0.000031944 13 1 0.000067995 -0.000008696 -0.000129120 14 1 0.000067992 0.000008697 -0.000129117 15 16 -0.001245496 0.000000001 0.002156686 16 8 -0.000329131 -0.000000002 0.000614398 17 8 -0.001396786 -0.000000004 0.001340724 18 1 0.000067650 -0.000017379 -0.000101319 19 1 0.000067652 0.000017380 -0.000101322 ------------------------------------------------------------------- Cartesian Forces: Max 0.002156686 RMS 0.000544946 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 = 0.003247748 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.37371 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.749867 0.744215 -0.760028 2 6 0 0.749866 -0.744214 -0.760029 3 6 0 1.876649 -1.416358 -0.090590 4 6 0 2.887635 -0.729023 0.474483 5 6 0 2.887635 0.729022 0.474484 6 6 0 1.876650 1.416358 -0.090588 7 6 0 -0.223779 1.474823 -1.331396 8 6 0 -0.223779 -1.474821 -1.331398 9 1 0 1.856010 -2.506481 -0.084263 10 1 0 3.727295 -1.229275 0.955464 11 1 0 3.727296 1.229273 0.955466 12 1 0 1.856011 2.506481 -0.084260 13 1 0 -0.236740 2.555692 -1.316105 14 1 0 -0.236741 -2.555689 -1.316109 15 16 0 -1.937215 0.000000 0.567477 16 8 0 -3.134398 0.000001 -0.170130 17 8 0 -1.472446 -0.000002 1.891967 18 1 0 -1.053195 1.060650 -1.888490 19 1 0 -1.053195 -1.060646 -1.888493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488430 0.000000 3 C 2.527027 1.472945 0.000000 4 C 2.874805 2.468665 1.346785 0.000000 5 C 2.468665 2.874805 2.438044 1.458045 0.000000 6 C 1.472945 2.527027 2.832717 2.438044 1.346785 7 C 1.344706 2.489693 3.782900 4.218890 3.674006 8 C 2.489693 1.344706 2.440251 3.674006 4.218890 9 H 3.499606 2.187647 1.090337 2.129743 3.441647 10 H 3.962658 3.470344 2.134038 1.089323 2.184330 11 H 3.470344 3.962658 3.393890 2.184330 1.089323 12 H 2.187647 3.499606 3.922899 3.441647 2.129743 13 H 2.136366 3.488838 4.663205 4.874143 4.037902 14 H 3.488838 2.136366 2.695624 4.037902 4.874143 15 S 3.088128 3.088128 4.121248 4.880502 4.880502 16 O 3.998669 3.998668 5.207975 6.100155 6.100155 17 O 3.539154 3.539154 4.141623 4.642310 4.642311 18 H 2.150486 2.789622 4.236981 4.931198 4.606926 19 H 2.789622 2.150486 3.455861 4.606926 4.931198 6 7 8 9 10 6 C 0.000000 7 C 2.440251 0.000000 8 C 3.782900 2.949644 0.000000 9 H 3.922899 4.661722 2.635373 0.000000 10 H 3.393890 5.305927 4.571764 2.492789 0.000000 11 H 2.134038 4.571764 5.305927 4.305648 2.458548 12 H 1.090337 2.635373 4.661722 5.012963 4.305648 13 H 2.695624 1.081054 4.030562 5.614502 5.932923 14 H 4.663205 4.030562 1.081054 2.428882 4.757415 15 S 4.121248 2.952403 2.952403 4.593013 5.809331 16 O 5.207975 3.463430 3.463430 5.585159 7.061227 17 O 4.141624 3.758238 3.758237 4.611566 5.424524 18 H 3.455861 1.081585 2.725233 4.944000 6.015391 19 H 4.236981 2.725233 1.081585 3.716068 5.565035 11 12 13 14 15 11 H 0.000000 12 H 2.492789 0.000000 13 H 4.757415 2.428882 0.000000 14 H 5.932923 5.614502 5.111380 0.000000 15 S 5.809332 4.593014 3.601535 3.601535 0.000000 16 O 7.061227 5.585159 4.030042 4.030042 1.406169 17 O 5.424525 4.611568 4.283721 4.283720 1.403668 18 H 5.565035 3.716068 1.797046 3.751283 2.817489 19 H 6.015391 4.944000 3.751283 1.797046 2.817489 16 17 18 19 16 O 0.000000 17 O 2.648458 0.000000 18 H 2.899852 3.948748 0.000000 19 H 2.899853 3.948748 2.121296 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6996556 0.6389138 0.6249036 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5849660187 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.965607527576E-02 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=9.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.56D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.39D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.90D-08 Max=3.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.67D-09 Max=7.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000483065 0.000006397 -0.000700181 2 6 0.000483070 -0.000006395 -0.000700191 3 6 0.000225027 0.000009046 -0.000249760 4 6 -0.000141513 -0.000011830 0.000340975 5 6 -0.000141507 0.000011830 0.000340964 6 6 0.000225022 -0.000009046 -0.000249749 7 6 0.000702035 -0.000053791 -0.001115047 8 6 0.000702032 0.000053794 -0.001115041 9 1 0.000023003 0.000001285 -0.000030714 10 1 -0.000040152 0.000002373 0.000062569 11 1 -0.000040150 -0.000002373 0.000062565 12 1 0.000023004 -0.000001285 -0.000030714 13 1 0.000062074 -0.000007013 -0.000114920 14 1 0.000062077 0.000007013 -0.000114925 15 16 -0.001122707 -0.000000010 0.001986642 16 8 -0.000294288 0.000000002 0.000565457 17 8 -0.001336367 0.000000004 0.001251446 18 1 0.000063140 -0.000014131 -0.000094690 19 1 0.000063135 0.000014131 -0.000094684 ------------------------------------------------------------------- Cartesian Forces: Max 0.001986642 RMS 0.000503751 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 = 0.003516558 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 = 5.61801 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755254 0.744224 -0.767924 2 6 0 0.755254 -0.744222 -0.767926 3 6 0 1.879047 -1.416406 -0.093489 4 6 0 2.886189 -0.729041 0.478352 5 6 0 2.886190 0.729039 0.478353 6 6 0 1.879048 1.416405 -0.093487 7 6 0 -0.215942 1.474288 -1.343900 8 6 0 -0.215942 -1.474286 -1.343902 9 1 0 1.859024 -2.506540 -0.088447 10 1 0 3.722966 -1.229253 0.964365 11 1 0 3.722967 1.229250 0.964366 12 1 0 1.859026 2.506540 -0.088444 13 1 0 -0.228545 2.555116 -1.331194 14 1 0 -0.228546 -2.555113 -1.331199 15 16 0 -1.941909 0.000000 0.575784 16 8 0 -3.136834 0.000001 -0.165421 17 8 0 -1.483818 -0.000002 1.902637 18 1 0 -1.044858 1.058605 -1.900555 19 1 0 -1.044858 -1.058601 -1.900557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488446 0.000000 3 C 2.527072 1.472958 0.000000 4 C 2.874821 2.468668 1.346777 0.000000 5 C 2.468668 2.874821 2.438088 1.458080 0.000000 6 C 1.472958 2.527072 2.832811 2.438088 1.346777 7 C 1.344606 2.489329 3.782673 4.218824 3.674129 8 C 2.489329 1.344606 2.440464 3.674129 4.218824 9 H 3.499637 2.187639 1.090330 2.129749 3.441701 10 H 3.962670 3.470360 2.134039 1.089319 2.184333 11 H 3.470360 3.962670 3.393906 2.184333 1.089319 12 H 2.187639 3.499637 3.922999 3.441701 2.129749 13 H 2.136461 3.488662 4.663351 4.874599 4.038637 14 H 3.488662 2.136461 2.696391 4.038637 4.874599 15 S 3.103886 3.103886 4.129629 4.883802 4.883802 16 O 4.008145 4.008145 5.212528 6.101045 6.101046 17 O 3.563596 3.563595 4.159277 4.653714 4.653714 18 H 2.149905 2.788089 4.235609 4.930315 4.606621 19 H 2.788089 2.149905 3.455827 4.606621 4.930315 6 7 8 9 10 6 C 0.000000 7 C 2.440464 0.000000 8 C 3.782673 2.948574 0.000000 9 H 3.922999 4.661399 2.635754 0.000000 10 H 3.393906 5.305866 4.571995 2.492821 0.000000 11 H 2.134039 4.571995 5.305866 4.305674 2.458503 12 H 1.090330 2.635754 4.661399 5.013079 4.305674 13 H 2.696391 1.080976 4.029441 5.614510 5.933421 14 H 4.663351 4.029441 1.080976 2.429967 4.758357 15 S 4.129629 2.972823 2.972822 4.601199 5.809722 16 O 5.212528 3.477635 3.477636 5.589926 7.060053 17 O 4.159278 3.784315 3.784315 4.628363 5.431576 18 H 3.455827 1.081555 2.722591 4.942320 6.014500 19 H 4.235609 2.722591 1.081555 3.716558 5.564985 11 12 13 14 15 11 H 0.000000 12 H 2.492821 0.000000 13 H 4.758357 2.429967 0.000000 14 H 5.933421 5.614510 5.110229 0.000000 15 S 5.809722 4.601200 3.619503 3.619503 0.000000 16 O 7.060053 5.589926 4.042992 4.042993 1.406140 17 O 5.431577 4.628365 4.308364 4.308364 1.403704 18 H 5.564985 3.716558 1.797243 3.748265 2.838591 19 H 6.014500 4.942320 3.748265 1.797243 2.838591 16 17 18 19 16 O 0.000000 17 O 2.647512 0.000000 18 H 2.916796 3.972103 0.000000 19 H 2.916796 3.972103 2.117206 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6881989 0.6359114 0.6236536 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2780785021 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.988208810486E-02 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.36D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.09D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.49D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.38D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.87D-08 Max=3.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.59D-09 Max=7.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000451593 0.000005788 -0.000651692 2 6 0.000451585 -0.000005788 -0.000651675 3 6 0.000212022 0.000010225 -0.000235635 4 6 -0.000133624 -0.000011786 0.000307740 5 6 -0.000133634 0.000011785 0.000307758 6 6 0.000212030 -0.000010224 -0.000235653 7 6 0.000649986 -0.000044142 -0.001019558 8 6 0.000649990 0.000044143 -0.001019567 9 1 0.000021812 0.000001427 -0.000028946 10 1 -0.000038059 0.000002335 0.000056694 11 1 -0.000038062 -0.000002335 0.000056700 12 1 0.000021811 -0.000001427 -0.000028945 13 1 0.000057108 -0.000005670 -0.000103077 14 1 0.000057102 0.000005671 -0.000103069 15 16 -0.001025441 0.000000013 0.001842719 16 8 -0.000260679 -0.000000006 0.000514874 17 8 -0.001274014 -0.000000011 0.001168894 18 1 0.000059233 -0.000011477 -0.000088777 19 1 0.000059240 0.000011477 -0.000088786 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842719 RMS 0.000467247 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 = 0.003770442 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.86232 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760674 0.744230 -0.775839 2 6 0 0.760674 -0.744228 -0.775841 3 6 0 1.881464 -1.416445 -0.096432 4 6 0 2.884744 -0.729056 0.482113 5 6 0 2.884744 0.729055 0.482114 6 6 0 1.881465 1.416445 -0.096430 7 6 0 -0.208105 1.473823 -1.356255 8 6 0 -0.208105 -1.473820 -1.356258 9 1 0 1.862077 -2.506589 -0.092669 10 1 0 3.718628 -1.229233 0.973100 11 1 0 3.718629 1.229230 0.973102 12 1 0 1.862079 2.506589 -0.092666 13 1 0 -0.220391 2.554605 -1.345836 14 1 0 -0.220392 -2.554603 -1.345840 15 16 0 -1.946561 0.000000 0.584104 16 8 0 -3.139153 0.000001 -0.160823 17 8 0 -1.495481 -0.000002 1.913408 18 1 0 -1.036409 1.056786 -1.912754 19 1 0 -1.036408 -1.056782 -1.912757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488458 0.000000 3 C 2.527109 1.472970 0.000000 4 C 2.874837 2.468674 1.346769 0.000000 5 C 2.468674 2.874837 2.438126 1.458111 0.000000 6 C 1.472970 2.527109 2.832890 2.438126 1.346769 7 C 1.344515 2.489008 3.782472 4.218766 3.674234 8 C 2.489008 1.344515 2.440646 3.674234 4.218766 9 H 3.499662 2.187631 1.090323 2.129752 3.441746 10 H 3.962680 3.470377 2.134038 1.089315 2.184335 11 H 3.470377 3.962680 3.393917 2.184335 1.089315 12 H 2.187631 3.499662 3.923084 3.441746 2.129752 13 H 2.136550 3.488508 4.663480 4.875007 4.039294 14 H 3.488508 2.136550 2.697076 4.039294 4.875007 15 S 3.119687 3.119686 4.138021 4.887067 4.887068 16 O 4.017559 4.017558 5.216997 6.101822 6.101822 17 O 3.588338 3.588337 4.177263 4.665458 4.665458 18 H 2.149366 2.786706 4.234369 4.929509 4.606326 19 H 2.786706 2.149366 3.455774 4.606326 4.929509 6 7 8 9 10 6 C 0.000000 7 C 2.440646 0.000000 8 C 3.782472 2.947643 0.000000 9 H 3.923084 4.661114 2.636081 0.000000 10 H 3.393917 5.305811 4.572195 2.492847 0.000000 11 H 2.134038 4.572195 5.305811 4.305694 2.458463 12 H 1.090323 2.636081 4.661114 5.013179 4.305694 13 H 2.697076 1.080903 4.028458 5.614516 5.933866 14 H 4.663480 4.028457 1.080903 2.430930 4.759198 15 S 4.138021 2.993222 2.993222 4.609418 5.810051 16 O 5.216998 3.491741 3.491741 5.594636 7.058751 17 O 4.177264 3.810537 3.810537 4.645484 5.438945 18 H 3.455774 1.081526 2.720247 4.940807 6.013686 19 H 4.234369 2.720247 1.081526 3.716972 5.564915 11 12 13 14 15 11 H 0.000000 12 H 2.492847 0.000000 13 H 4.759198 2.430930 0.000000 14 H 5.933866 5.614516 5.109208 0.000000 15 S 5.810052 4.609419 3.637354 3.637353 0.000000 16 O 7.058751 5.594636 4.055790 4.055790 1.406127 17 O 5.438946 4.645486 4.332961 4.332959 1.403753 18 H 5.564915 3.716972 1.797427 3.745585 2.859978 19 H 6.013686 4.940807 3.745585 1.797427 2.859979 16 17 18 19 16 O 0.000000 17 O 2.646525 0.000000 18 H 2.933870 3.995881 0.000000 19 H 2.933871 3.995882 2.113569 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6768715 0.6329155 0.6223823 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9719623543 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.100918020922E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.32D-05 Max=9.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.07D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.41D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.36D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.84D-08 Max=3.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.51D-09 Max=7.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000421752 0.000005407 -0.000605328 2 6 0.000421756 -0.000005404 -0.000605339 3 6 0.000198779 0.000010957 -0.000220377 4 6 -0.000124098 -0.000011515 0.000275612 5 6 -0.000124091 0.000011516 0.000275600 6 6 0.000198777 -0.000010958 -0.000220367 7 6 0.000604699 -0.000036351 -0.000936490 8 6 0.000604696 0.000036355 -0.000936482 9 1 0.000020446 0.000001502 -0.000026869 10 1 -0.000035717 0.000002272 0.000051072 11 1 -0.000035716 -0.000002272 0.000051068 12 1 0.000020447 -0.000001502 -0.000026870 13 1 0.000052879 -0.000004609 -0.000093108 14 1 0.000052884 0.000004608 -0.000093113 15 16 -0.000948160 -0.000000001 0.001719921 16 8 -0.000228827 -0.000000002 0.000464913 17 8 -0.001212244 -0.000000001 0.001093182 18 1 0.000055872 -0.000009325 -0.000083516 19 1 0.000055866 0.000009324 -0.000083509 ------------------------------------------------------------------- Cartesian Forces: Max 0.001719921 RMS 0.000434875 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 = 0.003991901 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.10662 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.766112 0.744234 -0.783740 2 6 0 0.766112 -0.744233 -0.783741 3 6 0 1.883888 -1.416477 -0.099386 4 6 0 2.883324 -0.729070 0.485734 5 6 0 2.883325 0.729069 0.485735 6 6 0 1.883889 1.416477 -0.099384 7 6 0 -0.200253 1.473419 -1.368485 8 6 0 -0.200253 -1.473416 -1.368488 9 1 0 1.865135 -2.506630 -0.096862 10 1 0 3.714326 -1.229215 0.981606 11 1 0 3.714327 1.229212 0.981608 12 1 0 1.865136 2.506630 -0.096859 13 1 0 -0.212251 2.554154 -1.360102 14 1 0 -0.212252 -2.554152 -1.360107 15 16 0 -1.951210 0.000000 0.592465 16 8 0 -3.141341 0.000001 -0.156381 17 8 0 -1.507397 -0.000002 1.924269 18 1 0 -1.027831 1.055168 -1.925101 19 1 0 -1.027832 -1.055164 -1.925103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488467 0.000000 3 C 2.527140 1.472982 0.000000 4 C 2.874852 2.468681 1.346762 0.000000 5 C 2.468681 2.874852 2.438157 1.458138 0.000000 6 C 1.472982 2.527140 2.832955 2.438157 1.346762 7 C 1.344433 2.488727 3.782295 4.218712 3.674322 8 C 2.488727 1.344433 2.440800 3.674322 4.218712 9 H 3.499682 2.187624 1.090317 2.129753 3.441784 10 H 3.962690 3.470393 2.134038 1.089311 2.184337 11 H 3.470393 3.962690 3.393925 2.184336 1.089311 12 H 2.187624 3.499682 3.923153 3.441784 2.129753 13 H 2.136633 3.488372 4.663595 4.875373 4.039881 14 H 3.488372 2.136633 2.697688 4.039881 4.875373 15 S 3.135549 3.135549 4.146450 4.890364 4.890364 16 O 4.026866 4.026866 5.221358 6.102495 6.102495 17 O 3.613315 3.613314 4.195521 4.677537 4.677538 18 H 2.148865 2.785458 4.233246 4.928769 4.606041 19 H 2.785458 2.148865 3.455705 4.606041 4.928769 6 7 8 9 10 6 C 0.000000 7 C 2.440800 0.000000 8 C 3.782295 2.946834 0.000000 9 H 3.923153 4.660863 2.636360 0.000000 10 H 3.393925 5.305760 4.572364 2.492869 0.000000 11 H 2.134038 4.572364 5.305760 4.305709 2.458427 12 H 1.090317 2.636360 4.660863 5.013261 4.305709 13 H 2.697688 1.080835 4.027597 5.614521 5.934264 14 H 4.663595 4.027597 1.080835 2.431785 4.759947 15 S 4.146450 3.013659 3.013659 4.617668 5.810396 16 O 5.221359 3.505732 3.505732 5.599245 7.057348 17 O 4.195522 3.836903 3.836903 4.662845 5.446647 18 H 3.455705 1.081499 2.718168 4.939445 6.012937 19 H 4.233246 2.718168 1.081499 3.717321 5.564828 11 12 13 14 15 11 H 0.000000 12 H 2.492869 0.000000 13 H 4.759947 2.431785 0.000000 14 H 5.934264 5.614521 5.108306 0.000000 15 S 5.810397 4.617669 3.655162 3.655161 0.000000 16 O 7.057348 5.599245 4.068441 4.068441 1.406123 17 O 5.446648 4.662847 4.357547 4.357546 1.403807 18 H 5.564828 3.717321 1.797597 3.743204 2.881692 19 H 6.012937 4.939445 3.743204 1.797597 2.881692 16 17 18 19 16 O 0.000000 17 O 2.645540 0.000000 18 H 2.951045 4.020077 0.000000 19 H 2.951046 4.020077 2.110332 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6656784 0.6299235 0.6210869 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6666511289 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.102869166469E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.27D-05 Max=9.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.34D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.35D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.81D-08 Max=3.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.44D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000393917 0.000005192 -0.000561867 2 6 0.000393909 -0.000005192 -0.000561849 3 6 0.000185793 0.000011329 -0.000205049 4 6 -0.000113645 -0.000011068 0.000245353 5 6 -0.000113653 0.000011068 0.000245369 6 6 0.000185801 -0.000011327 -0.000205065 7 6 0.000565133 -0.000030145 -0.000863950 8 6 0.000565136 0.000030145 -0.000863956 9 1 0.000019013 0.000001517 -0.000024684 10 1 -0.000033238 0.000002188 0.000045798 11 1 -0.000033240 -0.000002188 0.000045803 12 1 0.000019013 -0.000001517 -0.000024684 13 1 0.000049259 -0.000003770 -0.000084671 14 1 0.000049252 0.000003771 -0.000084662 15 16 -0.000886078 0.000000017 0.001614001 16 8 -0.000199249 -0.000000007 0.000417353 17 8 -0.001153017 -0.000000013 0.001024317 18 1 0.000052945 -0.000007582 -0.000078775 19 1 0.000052952 0.000007583 -0.000078784 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614001 RMS 0.000406168 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 = 0.004165389 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 = 6.35092 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771557 0.744237 -0.791600 2 6 0 0.771557 -0.744235 -0.791601 3 6 0 1.886310 -1.416503 -0.102331 4 6 0 2.881951 -0.729082 0.489191 5 6 0 2.881952 0.729081 0.489192 6 6 0 1.886311 1.416503 -0.102330 7 6 0 -0.192377 1.473069 -1.380608 8 6 0 -0.192378 -1.473066 -1.380611 9 1 0 1.868171 -2.506664 -0.100979 10 1 0 3.710099 -1.229198 0.989836 11 1 0 3.710099 1.229196 0.989837 12 1 0 1.868173 2.506663 -0.100976 13 1 0 -0.204106 2.553757 -1.374051 14 1 0 -0.204107 -2.553754 -1.374055 15 16 0 -1.955888 0.000000 0.600886 16 8 0 -3.143386 0.000001 -0.152125 17 8 0 -1.519538 -0.000003 1.935211 18 1 0 -1.019117 1.053727 -1.937599 19 1 0 -1.019117 -1.053723 -1.937602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488472 0.000000 3 C 2.527165 1.472994 0.000000 4 C 2.874866 2.468688 1.346754 0.000000 5 C 2.468688 2.874866 2.438182 1.458163 0.000000 6 C 1.472994 2.527165 2.833007 2.438182 1.346754 7 C 1.344358 2.488481 3.782137 4.218663 3.674394 8 C 2.488481 1.344358 2.440931 3.674394 4.218663 9 H 3.499696 2.187619 1.090312 2.129753 3.441815 10 H 3.962699 3.470408 2.134037 1.089307 2.184337 11 H 3.470408 3.962699 3.393930 2.184337 1.089307 12 H 2.187619 3.499696 3.923209 3.441815 2.129753 13 H 2.136710 3.488254 4.663698 4.875700 4.040405 14 H 3.488254 2.136710 2.698234 4.040405 4.875700 15 S 3.151486 3.151485 4.154935 4.893743 4.893743 16 O 4.036037 4.036037 5.225592 6.103076 6.103076 17 O 3.638476 3.638475 4.214007 4.689951 4.689951 18 H 2.148398 2.784330 4.232228 4.928088 4.605763 19 H 2.784330 2.148398 3.455624 4.605763 4.928088 6 7 8 9 10 6 C 0.000000 7 C 2.440931 0.000000 8 C 3.782137 2.946135 0.000000 9 H 3.923209 4.660642 2.636597 0.000000 10 H 3.393930 5.305711 4.572506 2.492888 0.000000 11 H 2.134037 4.572506 5.305711 4.305720 2.458394 12 H 1.090312 2.636597 4.660642 5.013327 4.305720 13 H 2.698234 1.080771 4.026845 5.614526 5.934619 14 H 4.663698 4.026845 1.080771 2.432546 4.760613 15 S 4.154935 3.034175 3.034175 4.625949 5.810819 16 O 5.225592 3.519596 3.519595 5.603721 7.055867 17 O 4.214009 3.863412 3.863411 4.680384 5.454700 18 H 3.455624 1.081474 2.716324 4.938218 6.012246 19 H 4.232228 2.716324 1.081474 3.717615 5.564725 11 12 13 14 15 11 H 0.000000 12 H 2.492888 0.000000 13 H 4.760612 2.432546 0.000000 14 H 5.934619 5.614526 5.107511 0.000000 15 S 5.810819 4.625950 3.672981 3.672980 0.000000 16 O 7.055867 5.603722 4.080949 4.080948 1.406121 17 O 5.454701 4.680386 4.382153 4.382151 1.403861 18 H 5.564725 3.717615 1.797754 3.741088 2.903754 19 H 6.012246 4.938217 3.741088 1.797754 2.903755 16 17 18 19 16 O 0.000000 17 O 2.644590 0.000000 18 H 2.968295 4.044679 0.000000 19 H 2.968296 4.044679 2.107450 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6546257 0.6269331 0.6197652 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3621855778 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.104689964251E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.23D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.28D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.33D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.77D-08 Max=3.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.37D-09 Max=7.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000368339 0.000005078 -0.000521846 2 6 0.000368345 -0.000005075 -0.000521863 3 6 0.000173396 0.000011413 -0.000190297 4 6 -0.000102849 -0.000010479 0.000217450 5 6 -0.000102840 0.000010480 0.000217432 6 6 0.000173393 -0.000011413 -0.000190285 7 6 0.000530410 -0.000025216 -0.000800357 8 6 0.000530404 0.000025220 -0.000800347 9 1 0.000017594 0.000001488 -0.000022538 10 1 -0.000030757 0.000002091 0.000040993 11 1 -0.000030755 -0.000002091 0.000040988 12 1 0.000017594 -0.000001488 -0.000022538 13 1 0.000046119 -0.000003107 -0.000077460 14 1 0.000046126 0.000003106 -0.000077468 15 16 -0.000835449 0.000000000 0.001521688 16 8 -0.000172221 -0.000000003 0.000373444 17 8 -0.001097680 -0.000000001 0.000962030 18 1 0.000050419 -0.000006170 -0.000074519 19 1 0.000050412 0.000006169 -0.000074510 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521688 RMS 0.000380728 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 = 0.004295128 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.59523 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.777002 0.744238 -0.799402 2 6 0 0.777002 -0.744236 -0.799403 3 6 0 1.888726 -1.416524 -0.105252 4 6 0 2.880641 -0.729093 0.492470 5 6 0 2.880642 0.729091 0.492470 6 6 0 1.888727 1.416524 -0.105250 7 6 0 -0.184473 1.472767 -1.392634 8 6 0 -0.184473 -1.472764 -1.392637 9 1 0 1.871170 -2.506689 -0.104987 10 1 0 3.705974 -1.229183 0.997757 11 1 0 3.705975 1.229181 0.997758 12 1 0 1.871171 2.506689 -0.104984 13 1 0 -0.195945 2.553407 -1.387721 14 1 0 -0.195946 -2.553405 -1.387726 15 16 0 -1.960613 0.000000 0.609376 16 8 0 -3.145284 0.000001 -0.148072 17 8 0 -1.531886 -0.000003 1.946224 18 1 0 -1.010261 1.052443 -1.950251 19 1 0 -1.010261 -1.052439 -1.950253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527185 1.473006 0.000000 4 C 2.874880 2.468697 1.346747 0.000000 5 C 2.468697 2.874880 2.438203 1.458184 0.000000 6 C 1.473006 2.527185 2.833048 2.438203 1.346747 7 C 1.344289 2.488265 3.781998 4.218617 3.674452 8 C 2.488265 1.344289 2.441040 3.674452 4.218617 9 H 3.499706 2.187614 1.090307 2.129750 3.441840 10 H 3.962707 3.470423 2.134037 1.089302 2.184337 11 H 3.470423 3.962707 3.393932 2.184337 1.089302 12 H 2.187614 3.499706 3.923252 3.441840 2.129750 13 H 2.136783 3.488151 4.663790 4.875993 4.040871 14 H 3.488151 2.136783 2.698721 4.040871 4.875993 15 S 3.167504 3.167504 4.163489 4.897243 4.897243 16 O 4.045052 4.045052 5.229688 6.103577 6.103577 17 O 3.663785 3.663784 4.232691 4.702699 4.702699 18 H 2.147965 2.783310 4.231305 4.927461 4.605493 19 H 2.783310 2.147965 3.455533 4.605493 4.927461 6 7 8 9 10 6 C 0.000000 7 C 2.441040 0.000000 8 C 3.781998 2.945532 0.000000 9 H 3.923252 4.660448 2.636799 0.000000 10 H 3.393932 5.305665 4.572624 2.492904 0.000000 11 H 2.134037 4.572624 5.305665 4.305726 2.458364 12 H 1.090307 2.636799 4.660448 5.013378 4.305726 13 H 2.698721 1.080712 4.026191 5.614530 5.934936 14 H 4.663790 4.026191 1.080712 2.433222 4.761204 15 S 4.163490 3.054794 3.054793 4.634260 5.811363 16 O 5.229688 3.533325 3.533324 5.608044 7.054329 17 O 4.232692 3.890058 3.890057 4.698057 5.463118 18 H 3.455533 1.081450 2.714688 4.937111 6.011608 19 H 4.231305 2.714688 1.081450 3.717861 5.564608 11 12 13 14 15 11 H 0.000000 12 H 2.492904 0.000000 13 H 4.761204 2.433222 0.000000 14 H 5.934936 5.614530 5.106812 0.000000 15 S 5.811363 4.634261 3.690846 3.690845 0.000000 16 O 7.054329 5.608045 4.093314 4.093314 1.406120 17 O 5.463119 4.698059 4.406794 4.406793 1.403913 18 H 5.564608 3.717861 1.797900 3.739208 2.926174 19 H 6.011608 4.937111 3.739208 1.797900 2.926174 16 17 18 19 16 O 0.000000 17 O 2.643696 0.000000 18 H 2.985600 4.069675 0.000000 19 H 2.985601 4.069675 2.104882 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6437205 0.6239426 0.6184150 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0586223567 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.106394792065E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.19D-05 Max=9.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.21D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.32D-07 Max=1.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.74D-08 Max=3.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.30D-09 Max=7.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000345099 0.000005051 -0.000485503 2 6 0.000345090 -0.000005051 -0.000485484 3 6 0.000161954 0.000011295 -0.000176703 4 6 -0.000092235 -0.000009827 0.000192221 5 6 -0.000092242 0.000009826 0.000192235 6 6 0.000161961 -0.000011294 -0.000176719 7 6 0.000499845 -0.000021331 -0.000744431 8 6 0.000499849 0.000021332 -0.000744439 9 1 0.000016241 0.000001432 -0.000020516 10 1 -0.000028340 0.000001985 0.000036655 11 1 -0.000028342 -0.000001985 0.000036661 12 1 0.000016241 -0.000001432 -0.000020517 13 1 0.000043384 -0.000002580 -0.000071266 14 1 0.000043377 0.000002581 -0.000071258 15 16 -0.000793252 0.000000014 0.001440339 16 8 -0.000147933 -0.000000003 0.000333982 17 8 -0.001047083 -0.000000014 0.000905990 18 1 0.000048189 -0.000005025 -0.000070618 19 1 0.000048196 0.000005026 -0.000070628 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440339 RMS 0.000358203 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 = 0.004380686 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.83953 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.782441 0.744238 -0.807134 2 6 0 0.782441 -0.744236 -0.807135 3 6 0 1.891132 -1.416539 -0.108139 4 6 0 2.879406 -0.729102 0.495561 5 6 0 2.879407 0.729101 0.495562 6 6 0 1.891133 1.416539 -0.108138 7 6 0 -0.176537 1.472507 -1.404569 8 6 0 -0.176537 -1.472505 -1.404571 9 1 0 1.874119 -2.506708 -0.108871 10 1 0 3.701971 -1.229170 1.005353 11 1 0 3.701972 1.229167 1.005355 12 1 0 1.874121 2.506708 -0.108868 13 1 0 -0.187762 2.553100 -1.401143 14 1 0 -0.187764 -2.553097 -1.401147 15 16 0 -1.965398 0.000000 0.617939 16 8 0 -3.147035 0.000001 -0.144226 17 8 0 -1.544431 -0.000003 1.957301 18 1 0 -1.001264 1.051299 -1.963045 19 1 0 -1.001263 -1.051295 -1.963047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527201 1.473018 0.000000 4 C 2.874892 2.468706 1.346740 0.000000 5 C 2.468706 2.874892 2.438219 1.458203 0.000000 6 C 1.473018 2.527201 2.833079 2.438219 1.346740 7 C 1.344226 2.488075 3.781875 4.218574 3.674499 8 C 2.488075 1.344226 2.441132 3.674499 4.218574 9 H 3.499712 2.187611 1.090302 2.129747 3.441860 10 H 3.962714 3.470437 2.134036 1.089297 2.184336 11 H 3.470437 3.962714 3.393932 2.184336 1.089297 12 H 2.187611 3.499712 3.923284 3.441860 2.129747 13 H 2.136850 3.488061 4.663872 4.876255 4.041286 14 H 3.488061 2.136850 2.699155 4.041286 4.876255 15 S 3.183605 3.183605 4.172121 4.900887 4.900887 16 O 4.053902 4.053902 5.233643 6.104008 6.104008 17 O 3.689217 3.689217 4.251554 4.715782 4.715783 18 H 2.147561 2.782387 4.230467 4.926882 4.605232 19 H 2.782387 2.147561 3.455436 4.605232 4.926882 6 7 8 9 10 6 C 0.000000 7 C 2.441132 0.000000 8 C 3.781875 2.945012 0.000000 9 H 3.923284 4.660277 2.636970 0.000000 10 H 3.393932 5.305620 4.572721 2.492918 0.000000 11 H 2.134036 4.572721 5.305620 4.305729 2.458337 12 H 1.090302 2.636970 4.660277 5.013416 4.305729 13 H 2.699155 1.080657 4.025622 5.614533 5.935218 14 H 4.663872 4.025622 1.080657 2.433822 4.761729 15 S 4.172122 3.075523 3.075523 4.642599 5.812058 16 O 5.233643 3.546914 3.546914 5.612204 7.052750 17 O 4.251556 3.916833 3.916832 4.715837 5.471909 18 H 3.455436 1.081428 2.713236 4.936112 6.011018 19 H 4.230467 2.713236 1.081428 3.718068 5.564482 11 12 13 14 15 11 H 0.000000 12 H 2.492918 0.000000 13 H 4.761729 2.433822 0.000000 14 H 5.935218 5.614533 5.106198 0.000000 15 S 5.812058 4.642601 3.708774 3.708773 0.000000 16 O 7.052750 5.612205 4.105539 4.105539 1.406116 17 O 5.471910 4.715840 4.431481 4.431479 1.403959 18 H 5.564482 3.718067 1.798034 3.737537 2.948943 19 H 6.011018 4.936112 3.737537 1.798034 2.948944 16 17 18 19 16 O 0.000000 17 O 2.642869 0.000000 18 H 3.002943 4.095043 0.000000 19 H 3.002944 4.095043 2.102594 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6329706 0.6209513 0.6170347 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7560384863 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.107996762569E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.15D-05 Max=9.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.15D-07 Max=6.43D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.31D-07 Max=1.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.71D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.23D-09 Max=7.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000324217 0.000005058 -0.000452861 2 6 0.000324231 -0.000005055 -0.000452887 3 6 0.000151579 0.000011035 -0.000164455 4 6 -0.000082151 -0.000009142 0.000169755 5 6 -0.000082139 0.000009143 0.000169732 6 6 0.000151569 -0.000011035 -0.000164431 7 6 0.000472826 -0.000018264 -0.000695125 8 6 0.000472817 0.000018268 -0.000695109 9 1 0.000015002 0.000001358 -0.000018696 10 1 -0.000026069 0.000001879 0.000032827 11 1 -0.000026065 -0.000001879 0.000032819 12 1 0.000015002 -0.000001358 -0.000018695 13 1 0.000040969 -0.000002157 -0.000065886 14 1 0.000040979 0.000002157 -0.000065899 15 16 -0.000757366 -0.000000012 0.001368141 16 8 -0.000126365 -0.000000003 0.000299248 17 8 -0.001001517 0.000000010 0.000855650 18 1 0.000046246 -0.000004094 -0.000067073 19 1 0.000046234 0.000004093 -0.000067055 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368141 RMS 0.000338271 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 = 0.004437567 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 = 7.08383 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787873 0.744236 -0.814790 2 6 0 0.787873 -0.744235 -0.814791 3 6 0 1.893529 -1.416550 -0.110992 4 6 0 2.878253 -0.729110 0.498464 5 6 0 2.878254 0.729109 0.498465 6 6 0 1.893530 1.416550 -0.110990 7 6 0 -0.168571 1.472284 -1.416413 8 6 0 -0.168571 -1.472281 -1.416416 9 1 0 1.877018 -2.506721 -0.112626 10 1 0 3.698103 -1.229157 1.012622 11 1 0 3.698104 1.229154 1.012624 12 1 0 1.877019 2.506721 -0.112622 13 1 0 -0.179558 2.552831 -1.414335 14 1 0 -0.179559 -2.552828 -1.414339 15 16 0 -1.970247 0.000000 0.626574 16 8 0 -3.148642 0.000001 -0.140583 17 8 0 -1.557164 -0.000002 1.968431 18 1 0 -0.992130 1.050279 -1.975969 19 1 0 -0.992131 -1.050275 -1.975971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488471 0.000000 3 C 2.527213 1.473030 0.000000 4 C 2.874904 2.468716 1.346734 0.000000 5 C 2.468716 2.874904 2.438232 1.458219 0.000000 6 C 1.473030 2.527213 2.833101 2.438232 1.346734 7 C 1.344169 2.487909 3.781765 4.218534 3.674535 8 C 2.487909 1.344169 2.441208 3.674535 4.218534 9 H 3.499713 2.187609 1.090297 2.129743 3.441875 10 H 3.962720 3.470450 2.134036 1.089292 2.184334 11 H 3.470450 3.962720 3.393929 2.184334 1.089292 12 H 2.187609 3.499713 3.923307 3.441875 2.129743 13 H 2.136912 3.487982 4.663945 4.876489 4.041655 14 H 3.487982 2.136912 2.699543 4.041655 4.876489 15 S 3.199788 3.199788 4.180835 4.904688 4.904689 16 O 4.062585 4.062585 5.237460 6.104380 6.104380 17 O 3.714756 3.714755 4.270585 4.729199 4.729200 18 H 2.147187 2.781551 4.229707 4.926349 4.604981 19 H 2.781551 2.147187 3.455335 4.604981 4.926349 6 7 8 9 10 6 C 0.000000 7 C 2.441208 0.000000 8 C 3.781765 2.944565 0.000000 9 H 3.923307 4.660126 2.637114 0.000000 10 H 3.393929 5.305578 4.572801 2.492931 0.000000 11 H 2.134036 4.572801 5.305578 4.305729 2.458311 12 H 1.090297 2.637114 4.660126 5.013443 4.305729 13 H 2.699543 1.080604 4.025127 5.614536 5.935470 14 H 4.663945 4.025127 1.080604 2.434356 4.762196 15 S 4.180836 3.096362 3.096361 4.650969 5.812921 16 O 5.237460 3.560363 3.560363 5.616199 7.051143 17 O 4.270586 3.943728 3.943727 4.733713 5.481078 18 H 3.455335 1.081407 2.711948 4.935211 6.010474 19 H 4.229707 2.711948 1.081407 3.718239 5.564349 11 12 13 14 15 11 H 0.000000 12 H 2.492931 0.000000 13 H 4.762196 2.434356 0.000000 14 H 5.935470 5.614536 5.105659 0.000000 15 S 5.812921 4.650970 3.726771 3.726771 0.000000 16 O 7.051144 5.616200 4.117626 4.117626 1.406110 17 O 5.481079 4.733715 4.456216 4.456215 1.404001 18 H 5.564349 3.718239 1.798157 3.736051 2.972041 19 H 6.010474 4.935211 3.736051 1.798157 2.972041 16 17 18 19 16 O 0.000000 17 O 2.642110 0.000000 18 H 3.020309 4.120758 0.000000 19 H 3.020309 4.120757 2.100554 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6223837 0.6179589 0.6156232 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4545255241 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.109507704347E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.11D-05 Max=9.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.29D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.68D-08 Max=3.34D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.17D-09 Max=7.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000305642 0.000005096 -0.000423852 2 6 0.000305634 -0.000005096 -0.000423835 3 6 0.000142322 0.000010703 -0.000153620 4 6 -0.000072808 -0.000008472 0.000149955 5 6 -0.000072815 0.000008471 0.000149972 6 6 0.000142322 -0.000010701 -0.000153629 7 6 0.000448842 -0.000015853 -0.000651515 8 6 0.000448845 0.000015852 -0.000651522 9 1 0.000013895 0.000001279 -0.000017091 10 1 -0.000023971 0.000001771 0.000029455 11 1 -0.000023973 -0.000001771 0.000029461 12 1 0.000013894 -0.000001279 -0.000017091 13 1 0.000038845 -0.000001817 -0.000061222 14 1 0.000038838 0.000001818 -0.000061214 15 16 -0.000726207 0.000000003 0.001303636 16 8 -0.000107416 -0.000000002 0.000269196 17 8 -0.000960913 -0.000000003 0.000810489 18 1 0.000044509 -0.000003335 -0.000063781 19 1 0.000044516 0.000003337 -0.000063792 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303636 RMS 0.000320630 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 35 Maximum DWI gradient std dev = 0.004476432 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 = 7.32813 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.793298 0.744233 -0.822368 2 6 0 0.793297 -0.744232 -0.822370 3 6 0 1.895919 -1.416557 -0.113811 4 6 0 2.877186 -0.729118 0.501184 5 6 0 2.877186 0.729116 0.501185 6 6 0 1.895920 1.416557 -0.113809 7 6 0 -0.160577 1.472092 -1.428168 8 6 0 -0.160577 -1.472089 -1.428171 9 1 0 1.879866 -2.506729 -0.116257 10 1 0 3.694373 -1.229145 1.019571 11 1 0 3.694373 1.229142 1.019572 12 1 0 1.879867 2.506729 -0.116254 13 1 0 -0.171334 2.552594 -1.427312 14 1 0 -0.171335 -2.552591 -1.427316 15 16 0 -1.975161 0.000000 0.635274 16 8 0 -3.150111 0.000001 -0.137132 17 8 0 -1.570082 -0.000003 1.979608 18 1 0 -0.982871 1.049370 -1.989004 19 1 0 -0.982871 -1.049365 -1.989006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488465 0.000000 3 C 2.527221 1.473042 0.000000 4 C 2.874916 2.468727 1.346728 0.000000 5 C 2.468727 2.874916 2.438241 1.458234 0.000000 6 C 1.473042 2.527221 2.833115 2.438241 1.346728 7 C 1.344116 2.487762 3.781667 4.218498 3.674564 8 C 2.487762 1.344116 2.441271 3.674564 4.218498 9 H 3.499712 2.187607 1.090293 2.129738 3.441886 10 H 3.962726 3.470464 2.134037 1.089287 2.184332 11 H 3.470464 3.962726 3.393924 2.184332 1.089287 12 H 2.187607 3.499712 3.923321 3.441886 2.129738 13 H 2.136969 3.487912 4.664009 4.876699 4.041985 14 H 3.487912 2.136969 2.699890 4.041985 4.876699 15 S 3.216049 3.216048 4.189633 4.908651 4.908652 16 O 4.071106 4.071106 5.241145 6.104700 6.104701 17 O 3.740390 3.740390 4.289778 4.742946 4.742947 18 H 2.146840 2.780794 4.229016 4.925859 4.604741 19 H 2.780794 2.146840 3.455231 4.604741 4.925859 6 7 8 9 10 6 C 0.000000 7 C 2.441271 0.000000 8 C 3.781667 2.944181 0.000000 9 H 3.923321 4.659993 2.637235 0.000000 10 H 3.393924 5.305539 4.572866 2.492942 0.000000 11 H 2.134037 4.572866 5.305539 4.305727 2.458287 12 H 1.090293 2.637235 4.659993 5.013459 4.305727 13 H 2.699890 1.080556 4.024698 5.614538 5.935694 14 H 4.664009 4.024698 1.080556 2.434831 4.762610 15 S 4.189633 3.117301 3.117301 4.659369 5.813956 16 O 5.241145 3.573673 3.573673 5.620035 7.049519 17 O 4.289779 3.970731 3.970730 4.751680 5.490623 18 H 3.455231 1.081387 2.710803 4.934398 6.009971 19 H 4.229016 2.710803 1.081387 3.718382 5.564213 11 12 13 14 15 11 H 0.000000 12 H 2.492942 0.000000 13 H 4.762610 2.434831 0.000000 14 H 5.935694 5.614538 5.105185 0.000000 15 S 5.813957 4.659370 3.744835 3.744835 0.000000 16 O 7.049519 5.620036 4.129577 4.129577 1.406101 17 O 5.490624 4.751683 4.480998 4.480997 1.404037 18 H 5.564213 3.718381 1.798270 3.734729 2.995439 19 H 6.009971 4.934398 3.734729 1.798270 2.995439 16 17 18 19 16 O 0.000000 17 O 2.641416 0.000000 18 H 3.037685 4.146791 0.000000 19 H 3.037686 4.146791 2.098735 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6119668 0.6149656 0.6141798 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1541858884 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.110938146018E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.07D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.08D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.28D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.65D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.10D-09 Max=7.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000289131 0.000005134 -0.000398105 2 6 0.000289142 -0.000005131 -0.000398127 3 6 0.000134248 0.000010324 -0.000144259 4 6 -0.000064399 -0.000007864 0.000132728 5 6 -0.000064392 0.000007865 0.000132715 6 6 0.000134242 -0.000010325 -0.000144244 7 6 0.000427523 -0.000013961 -0.000612914 8 6 0.000427516 0.000013963 -0.000612903 9 1 0.000012917 0.000001202 -0.000015696 10 1 -0.000022083 0.000001673 0.000026529 11 1 -0.000022080 -0.000001673 0.000026523 12 1 0.000012917 -0.000001202 -0.000015695 13 1 0.000036932 -0.000001544 -0.000057110 14 1 0.000036939 0.000001543 -0.000057118 15 16 -0.000698643 -0.000000014 0.001245706 16 8 -0.000090884 -0.000000001 0.000243539 17 8 -0.000924951 0.000000012 0.000769929 18 1 0.000042967 -0.000002720 -0.000060756 19 1 0.000042959 0.000002719 -0.000060743 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245706 RMS 0.000304998 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 35 Maximum DWI gradient std dev = 0.004509130 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.57244 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.798715 0.744229 -0.829870 2 6 0 0.798715 -0.744228 -0.829872 3 6 0 1.898304 -1.416561 -0.116600 4 6 0 2.876203 -0.729124 0.503727 5 6 0 2.876203 0.729123 0.503728 6 6 0 1.898305 1.416561 -0.116598 7 6 0 -0.152559 1.471927 -1.439832 8 6 0 -0.152559 -1.471924 -1.439834 9 1 0 1.882668 -2.506733 -0.119775 10 1 0 3.690779 -1.229134 1.026213 11 1 0 3.690780 1.229131 1.026215 12 1 0 1.882669 2.506733 -0.119771 13 1 0 -0.163094 2.552386 -1.440084 14 1 0 -0.163095 -2.552383 -1.440088 15 16 0 -1.980136 0.000000 0.644033 16 8 0 -3.151449 0.000001 -0.133858 17 8 0 -1.583181 -0.000002 1.990822 18 1 0 -0.973495 1.048557 -2.002131 19 1 0 -0.973496 -1.048553 -2.002132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488457 0.000000 3 C 2.527225 1.473053 0.000000 4 C 2.874928 2.468739 1.346723 0.000000 5 C 2.468739 2.874928 2.438248 1.458247 0.000000 6 C 1.473053 2.527225 2.833123 2.438248 1.346723 7 C 1.344068 2.487632 3.781580 4.218465 3.674586 8 C 2.487632 1.344068 2.441322 3.674586 4.218465 9 H 3.499707 2.187606 1.090289 2.129733 3.441894 10 H 3.962732 3.470478 2.134037 1.089282 2.184329 11 H 3.470478 3.962732 3.393919 2.184329 1.089282 12 H 2.187606 3.499707 3.923327 3.441894 2.129733 13 H 2.137023 3.487850 4.664066 4.876888 4.042279 14 H 3.487850 2.137023 2.700199 4.042279 4.876887 15 S 3.232381 3.232381 4.198513 4.912773 4.912773 16 O 4.079474 4.079474 5.244708 6.104976 6.104976 17 O 3.766114 3.766114 4.309131 4.757014 4.757014 18 H 2.146518 2.780107 4.228388 4.925409 4.604514 19 H 2.780107 2.146518 3.455126 4.604514 4.925409 6 7 8 9 10 6 C 0.000000 7 C 2.441322 0.000000 8 C 3.781580 2.943851 0.000000 9 H 3.923327 4.659875 2.637336 0.000000 10 H 3.393919 5.305502 4.572919 2.492953 0.000000 11 H 2.134037 4.572919 5.305502 4.305722 2.458265 12 H 1.090289 2.637336 4.659875 5.013467 4.305722 13 H 2.700199 1.080510 4.024323 5.614539 5.935895 14 H 4.664066 4.024323 1.080510 2.435253 4.762979 15 S 4.198513 3.138328 3.138328 4.667802 5.815162 16 O 5.244708 3.586848 3.586848 5.623722 7.047881 17 O 4.309132 3.997830 3.997829 4.769741 5.500535 18 H 3.455126 1.081369 2.709786 4.933662 6.009509 19 H 4.228388 2.709786 1.081369 3.718499 5.564076 11 12 13 14 15 11 H 0.000000 12 H 2.492953 0.000000 13 H 4.762979 2.435253 0.000000 14 H 5.935895 5.614539 5.104768 0.000000 15 S 5.815163 4.667802 3.762959 3.762959 0.000000 16 O 7.047881 5.623723 4.141396 4.141396 1.406090 17 O 5.500536 4.769743 4.505823 4.505822 1.404070 18 H 5.564076 3.718499 1.798374 3.733551 3.019103 19 H 6.009509 4.933662 3.733551 1.798374 3.019103 16 17 18 19 16 O 0.000000 17 O 2.640782 0.000000 18 H 3.055061 4.173112 0.000000 19 H 3.055061 4.173111 2.097110 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6017258 0.6127042 0.6119720 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8551285413 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.112297329061E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.04D-07 Max=6.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.26D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.62D-08 Max=3.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.04D-09 Max=7.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000274595 0.000005166 -0.000375446 2 6 0.000274577 -0.000005167 -0.000375413 3 6 0.000127166 0.000009941 -0.000136128 4 6 -0.000056892 -0.000007291 0.000117743 5 6 -0.000056903 0.000007290 0.000117766 6 6 0.000127175 -0.000009940 -0.000136150 7 6 0.000408416 -0.000012469 -0.000578554 8 6 0.000408425 0.000012468 -0.000578569 9 1 0.000012074 0.000001131 -0.000014504 10 1 -0.000020395 0.000001579 0.000023989 11 1 -0.000020399 -0.000001579 0.000023997 12 1 0.000012075 -0.000001131 -0.000014507 13 1 0.000035239 -0.000001322 -0.000053526 14 1 0.000035229 0.000001323 -0.000053514 15 16 -0.000673926 0.000000017 0.001193495 16 8 -0.000076506 -0.000000003 0.000221783 17 8 -0.000893084 -0.000000016 0.000733406 18 1 0.000041560 -0.000002220 -0.000057925 19 1 0.000041572 0.000002222 -0.000057943 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193495 RMS 0.000291104 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 37 Maximum DWI gradient std dev = 0.004542246 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.81674 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.804127 0.744224 -0.837300 2 6 0 0.804127 -0.744223 -0.837301 3 6 0 1.900688 -1.416562 -0.119364 4 6 0 2.875302 -0.729129 0.506105 5 6 0 2.875303 0.729128 0.506106 6 6 0 1.900689 1.416562 -0.119363 7 6 0 -0.144521 1.471785 -1.451403 8 6 0 -0.144521 -1.471782 -1.451406 9 1 0 1.885431 -2.506734 -0.123192 10 1 0 3.687315 -1.229124 1.032569 11 1 0 3.687316 1.229121 1.032570 12 1 0 1.885433 2.506734 -0.123189 13 1 0 -0.154843 2.552201 -1.452661 14 1 0 -0.154845 -2.552199 -1.452665 15 16 0 -1.985169 0.000000 0.652843 16 8 0 -3.152665 0.000000 -0.130743 17 8 0 -1.596459 -0.000003 2.002065 18 1 0 -0.964016 1.047829 -2.015328 19 1 0 -0.964016 -1.047825 -2.015330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488447 0.000000 3 C 2.527227 1.473065 0.000000 4 C 2.874939 2.468752 1.346718 0.000000 5 C 2.468752 2.874939 2.438252 1.458258 0.000000 6 C 1.473065 2.527227 2.833125 2.438252 1.346718 7 C 1.344024 2.487517 3.781501 4.218435 3.674604 8 C 2.487517 1.344024 2.441365 3.674604 4.218435 9 H 3.499700 2.187605 1.090285 2.129727 3.441898 10 H 3.962737 3.470492 2.134039 1.089277 2.184326 11 H 3.470492 3.962737 3.393911 2.184326 1.089277 12 H 2.187605 3.499699 3.923328 3.441898 2.129727 13 H 2.137072 3.487794 4.664116 4.877057 4.042543 14 H 3.487794 2.137072 2.700477 4.042543 4.877057 15 S 3.248780 3.248780 4.207474 4.917046 4.917046 16 O 4.087701 4.087701 5.248157 6.105211 6.105211 17 O 3.791923 3.791923 4.328642 4.771391 4.771392 18 H 2.146219 2.779483 4.227817 4.924995 4.604299 19 H 2.779483 2.146219 3.455023 4.604299 4.924995 6 7 8 9 10 6 C 0.000000 7 C 2.441365 0.000000 8 C 3.781501 2.943566 0.000000 9 H 3.923328 4.659770 2.637420 0.000000 10 H 3.393911 5.305468 4.572962 2.492962 0.000000 11 H 2.134039 4.572962 5.305468 4.305716 2.458245 12 H 1.090285 2.637420 4.659770 5.013468 4.305716 13 H 2.700477 1.080467 4.023996 5.614538 5.936074 14 H 4.664116 4.023996 1.080467 2.435629 4.763308 15 S 4.207475 3.159429 3.159429 4.676268 5.816530 16 O 5.248158 3.599893 3.599892 5.627271 7.046231 17 O 4.328644 4.025013 4.025012 4.787899 5.510802 18 H 3.455023 1.081352 2.708878 4.932996 6.009083 19 H 4.227817 2.708878 1.081352 3.718595 5.563941 11 12 13 14 15 11 H 0.000000 12 H 2.492962 0.000000 13 H 4.763308 2.435629 0.000000 14 H 5.936074 5.614538 5.104400 0.000000 15 S 5.816530 4.676270 3.781134 3.781133 0.000000 16 O 7.046232 5.627273 4.153087 4.153086 1.406077 17 O 5.510803 4.787902 4.530688 4.530686 1.404100 18 H 5.563941 3.718595 1.798469 3.732499 3.042998 19 H 6.009083 4.932996 3.732499 1.798469 3.042999 16 17 18 19 16 O 0.000000 17 O 2.640198 0.000000 18 H 3.072424 4.199688 0.000000 19 H 3.072425 4.199688 2.095655 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5916653 0.6111966 0.6089789 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5574621395 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.113593243678E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.00D-05 Max=9.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.01D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.24D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.59D-08 Max=3.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.99D-09 Max=7.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000261681 0.000005190 -0.000355355 2 6 0.000261702 -0.000005188 -0.000355390 3 6 0.000121053 0.000009568 -0.000129162 4 6 -0.000050338 -0.000006803 0.000104810 5 6 -0.000050326 0.000006805 0.000104786 6 6 0.000121046 -0.000009569 -0.000129139 7 6 0.000391269 -0.000011294 -0.000547929 8 6 0.000391258 0.000011297 -0.000547908 9 1 0.000011348 0.000001067 -0.000013499 10 1 -0.000018909 0.000001496 0.000021802 11 1 -0.000018907 -0.000001497 0.000021796 12 1 0.000011347 -0.000001067 -0.000013495 13 1 0.000033690 -0.000001145 -0.000050331 14 1 0.000033702 0.000001144 -0.000050345 15 16 -0.000651451 -0.000000016 0.001146208 16 8 -0.000063976 -0.000000002 0.000203444 17 8 -0.000864767 0.000000014 0.000700341 18 1 0.000040296 -0.000001818 -0.000055327 19 1 0.000040282 0.000001816 -0.000055307 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146208 RMS 0.000278700 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 39 Maximum DWI gradient std dev = 0.004590060 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 = 8.06104 # 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 0.809536 0.744218 -0.844662 2 6 0 0.809536 -0.744217 -0.844663 3 6 0 1.903073 -1.416561 -0.122110 4 6 0 2.874479 -0.729134 0.508329 5 6 0 2.874479 0.729133 0.508330 6 6 0 1.903074 1.416561 -0.122108 7 6 0 -0.136466 1.471661 -1.462883 8 6 0 -0.136466 -1.471658 -1.462885 9 1 0 1.888162 -2.506731 -0.126525 10 1 0 3.683974 -1.229114 1.038658 11 1 0 3.683975 1.229112 1.038660 12 1 0 1.888163 2.506731 -0.126521 13 1 0 -0.146587 2.552038 -1.465052 14 1 0 -0.146588 -2.552035 -1.465057 15 16 0 -1.990253 0.000000 0.661696 16 8 0 -3.153766 0.000000 -0.127769 17 8 0 -1.609911 -0.000002 2.013330 18 1 0 -0.954445 1.047176 -2.028577 19 1 0 -0.954445 -1.047172 -2.028578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488435 0.000000 3 C 2.527226 1.473076 0.000000 4 C 2.874950 2.468765 1.346714 0.000000 5 C 2.468765 2.874950 2.438255 1.458267 0.000000 6 C 1.473076 2.527226 2.833122 2.438255 1.346714 7 C 1.343983 2.487414 3.781430 4.218407 3.674618 8 C 2.487414 1.343983 2.441400 3.674618 4.218407 9 H 3.499689 2.187605 1.090281 2.129721 3.441900 10 H 3.962742 3.470507 2.134040 1.089271 2.184322 11 H 3.470507 3.962742 3.393904 2.184322 1.089271 12 H 2.187605 3.499689 3.923323 3.441900 2.129721 13 H 2.137117 3.487743 4.664159 4.877209 4.042779 14 H 3.487743 2.137117 2.700726 4.042779 4.877209 15 S 3.265241 3.265241 4.216513 4.921460 4.921461 16 O 4.095798 4.095798 5.251505 6.105407 6.105407 17 O 3.817814 3.817814 4.348310 4.786065 4.786065 18 H 2.145942 2.778915 4.227295 4.924614 4.604096 19 H 2.778915 2.145942 3.454921 4.604097 4.924614 6 7 8 9 10 6 C 0.000000 7 C 2.441400 0.000000 8 C 3.781430 2.943319 0.000000 9 H 3.923323 4.659675 2.637490 0.000000 10 H 3.393904 5.305436 4.572998 2.492970 0.000000 11 H 2.134040 4.572998 5.305436 4.305708 2.458226 12 H 1.090281 2.637491 4.659675 5.013463 4.305708 13 H 2.700726 1.080427 4.023709 5.614536 5.936235 14 H 4.664159 4.023709 1.080427 2.435966 4.763603 15 S 4.216514 3.180589 3.180589 4.684773 5.818048 16 O 5.251505 3.612813 3.612812 5.630697 7.044570 17 O 4.348311 4.052269 4.052268 4.806161 5.521406 18 H 3.454921 1.081336 2.708066 4.932390 6.008690 19 H 4.227295 2.708066 1.081336 3.718674 5.563810 11 12 13 14 15 11 H 0.000000 12 H 2.492970 0.000000 13 H 4.763603 2.435966 0.000000 14 H 5.936235 5.614536 5.104073 0.000000 15 S 5.818048 4.684773 3.799351 3.799350 0.000000 16 O 7.044571 5.630697 4.164655 4.164654 1.406065 17 O 5.521407 4.806162 4.555587 4.555586 1.404127 18 H 5.563810 3.718674 1.798556 3.731556 3.067091 19 H 6.008690 4.932390 3.731556 1.798556 3.067090 16 17 18 19 16 O 0.000000 17 O 2.639657 0.000000 18 H 3.089768 4.226491 0.000000 19 H 3.089767 4.226490 2.094348 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5817884 0.6096575 0.6059873 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2612927107 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.114832691298E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.97D-05 Max=9.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.97D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.23D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.56D-08 Max=3.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.93D-09 Max=7.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000250271 0.000005188 -0.000337597 2 6 0.000250250 -0.000005188 -0.000337562 3 6 0.000115714 0.000009216 -0.000123137 4 6 -0.000044623 -0.000006365 0.000093584 5 6 -0.000044635 0.000006363 0.000093609 6 6 0.000115718 -0.000009215 -0.000123159 7 6 0.000375702 -0.000010370 -0.000520404 8 6 0.000375712 0.000010368 -0.000520423 9 1 0.000010723 0.000001013 -0.000012640 10 1 -0.000017602 0.000001420 0.000019894 11 1 -0.000017605 -0.000001420 0.000019899 12 1 0.000010724 -0.000001013 -0.000012643 13 1 0.000032308 -0.000001000 -0.000047518 14 1 0.000032297 0.000001001 -0.000047504 15 16 -0.000630752 0.000000019 0.001103151 16 8 -0.000053015 -0.000000003 0.000187985 17 8 -0.000839407 -0.000000017 0.000670211 18 1 0.000039103 -0.000001486 -0.000052862 19 1 0.000039116 0.000001488 -0.000052884 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103151 RMS 0.000267550 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 45 Maximum DWI gradient std dev = 0.004653619 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 = 8.30534 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.814945 0.744211 -0.851961 2 6 0 0.814944 -0.744209 -0.851962 3 6 0 1.905463 -1.416558 -0.124842 4 6 0 2.873727 -0.729138 0.510411 5 6 0 2.873727 0.729137 0.510412 6 6 0 1.905464 1.416558 -0.124840 7 6 0 -0.128399 1.471552 -1.474269 8 6 0 -0.128399 -1.471549 -1.474271 9 1 0 1.890867 -2.506726 -0.129787 10 1 0 3.680745 -1.229105 1.044504 11 1 0 3.680746 1.229103 1.044506 12 1 0 1.890869 2.506726 -0.129784 13 1 0 -0.138329 2.551892 -1.477267 14 1 0 -0.138330 -2.551889 -1.477271 15 16 0 -1.995382 0.000000 0.670587 16 8 0 -3.154759 0.000000 -0.124918 17 8 0 -1.623534 -0.000003 2.024609 18 1 0 -0.944795 1.046586 -2.041856 19 1 0 -0.944794 -1.046582 -2.041859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488420 0.000000 3 C 2.527222 1.473087 0.000000 4 C 2.874961 2.468780 1.346710 0.000000 5 C 2.468780 2.874961 2.438255 1.458275 0.000000 6 C 1.473087 2.527222 2.833115 2.438255 1.346710 7 C 1.343946 2.487320 3.781366 4.218383 3.674629 8 C 2.487320 1.343946 2.441430 3.674629 4.218383 9 H 3.499677 2.187605 1.090278 2.129715 3.441901 10 H 3.962747 3.470522 2.134042 1.089266 2.184318 11 H 3.470522 3.962747 3.393895 2.184318 1.089266 12 H 2.187605 3.499677 3.923314 3.441901 2.129715 13 H 2.137159 3.487696 4.664197 4.877347 4.042993 14 H 3.487696 2.137160 2.700951 4.042993 4.877347 15 S 3.281758 3.281758 4.225628 4.926005 4.926005 16 O 4.103777 4.103777 5.254758 6.105565 6.105566 17 O 3.843786 3.843785 4.368133 4.801020 4.801021 18 H 2.145685 2.778395 4.226818 4.924264 4.603907 19 H 2.778395 2.145685 3.454823 4.603907 4.924264 6 7 8 9 10 6 C 0.000000 7 C 2.441430 0.000000 8 C 3.781366 2.943102 0.000000 9 H 3.923314 4.659589 2.637550 0.000000 10 H 3.393895 5.305407 4.573028 2.492977 0.000000 11 H 2.134042 4.573028 5.305407 4.305699 2.458208 12 H 1.090278 2.637550 4.659589 5.013453 4.305699 13 H 2.700950 1.080389 4.023455 5.614532 5.936380 14 H 4.664197 4.023455 1.080389 2.436268 4.763869 15 S 4.225629 3.201796 3.201796 4.693315 5.819702 16 O 5.254759 3.625613 3.625613 5.634008 7.042894 17 O 4.368135 4.079589 4.079588 4.824531 5.532330 18 H 3.454823 1.081320 2.707335 4.931838 6.008328 19 H 4.226818 2.707335 1.081320 3.718739 5.563683 11 12 13 14 15 11 H 0.000000 12 H 2.492977 0.000000 13 H 4.763869 2.436267 0.000000 14 H 5.936380 5.614532 5.103781 0.000000 15 S 5.819702 4.693317 3.817601 3.817600 0.000000 16 O 7.042895 5.634010 4.176104 4.176103 1.406052 17 O 5.532331 4.824534 4.580517 4.580515 1.404154 18 H 5.563683 3.718739 1.798636 3.730706 3.091347 19 H 6.008328 4.931838 3.730706 1.798636 3.091348 16 17 18 19 16 O 0.000000 17 O 2.639151 0.000000 18 H 3.107079 4.253490 0.000000 19 H 3.107080 4.253490 2.093169 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5720969 0.6080876 0.6029984 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9667216609 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.116021370318E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.93D-05 Max=9.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.89D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.93D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.21D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.53D-08 Max=3.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.87D-09 Max=7.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000240016 0.000005179 -0.000321680 2 6 0.000240037 -0.000005179 -0.000321713 3 6 0.000111055 0.000008891 -0.000117941 4 6 -0.000039714 -0.000006004 0.000083876 5 6 -0.000039705 0.000006006 0.000083856 6 6 0.000111052 -0.000008891 -0.000117922 7 6 0.000361500 -0.000009631 -0.000495554 8 6 0.000361489 0.000009635 -0.000495534 9 1 0.000010187 0.000000965 -0.000011919 10 1 -0.000016463 0.000001356 0.000018241 11 1 -0.000016460 -0.000001357 0.000018236 12 1 0.000010186 -0.000000965 -0.000011916 13 1 0.000031018 -0.000000885 -0.000044976 14 1 0.000031028 0.000000885 -0.000044988 15 16 -0.000611447 -0.000000016 0.001063682 16 8 -0.000043337 0.000000001 0.000174899 17 8 -0.000816451 0.000000012 0.000642519 18 1 0.000038010 -0.000001224 -0.000050594 19 1 0.000037997 0.000001222 -0.000050573 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063682 RMS 0.000257441 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 43 Maximum DWI gradient std dev = 0.004738486 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.54965 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.820354 0.744203 -0.859203 2 6 0 0.820354 -0.744201 -0.859204 3 6 0 1.907859 -1.416553 -0.127567 4 6 0 2.873041 -0.729142 0.512362 5 6 0 2.873041 0.729140 0.512363 6 6 0 1.907860 1.416553 -0.127565 7 6 0 -0.120323 1.471457 -1.485563 8 6 0 -0.120324 -1.471454 -1.485566 9 1 0 1.893555 -2.506720 -0.132994 10 1 0 3.677616 -1.229097 1.050128 11 1 0 3.677617 1.229094 1.050130 12 1 0 1.893556 2.506720 -0.132990 13 1 0 -0.130075 2.551760 -1.489314 14 1 0 -0.130075 -2.551757 -1.489319 15 16 0 -2.000550 0.000000 0.679508 16 8 0 -3.155649 0.000000 -0.122176 17 8 0 -1.637323 -0.000002 2.035896 18 1 0 -0.935075 1.046052 -2.055152 19 1 0 -0.935076 -1.046047 -2.055154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488404 0.000000 3 C 2.527216 1.473098 0.000000 4 C 2.874971 2.468794 1.346707 0.000000 5 C 2.468794 2.874971 2.438255 1.458282 0.000000 6 C 1.473098 2.527216 2.833105 2.438255 1.346707 7 C 1.343912 2.487235 3.781306 4.218361 3.674639 8 C 2.487235 1.343912 2.441454 3.674639 4.218361 9 H 3.499663 2.187605 1.090275 2.129709 3.441899 10 H 3.962752 3.470536 2.134044 1.089261 2.184314 11 H 3.470536 3.962752 3.393886 2.184314 1.089261 12 H 2.187605 3.499663 3.923302 3.441899 2.129709 13 H 2.137199 3.487652 4.664229 4.877472 4.043187 14 H 3.487652 2.137199 2.701154 4.043187 4.877472 15 S 3.298328 3.298328 4.234814 4.930667 4.930667 16 O 4.111648 4.111647 5.257924 6.105685 6.105685 17 O 3.869835 3.869834 4.388110 4.816242 4.816243 18 H 2.145447 2.777918 4.226379 4.923941 4.603729 19 H 2.777918 2.145447 3.454728 4.603729 4.923941 6 7 8 9 10 6 C 0.000000 7 C 2.441454 0.000000 8 C 3.781306 2.942910 0.000000 9 H 3.923302 4.659510 2.637600 0.000000 10 H 3.393886 5.305381 4.573054 2.492984 0.000000 11 H 2.134044 4.573054 5.305381 4.305690 2.458191 12 H 1.090275 2.637600 4.659510 5.013439 4.305690 13 H 2.701154 1.080354 4.023227 5.614526 5.936511 14 H 4.664229 4.023227 1.080354 2.436540 4.764109 15 S 4.234815 3.223038 3.223038 4.701899 5.821478 16 O 5.257924 3.638298 3.638298 5.637218 7.041200 17 O 4.388111 4.106965 4.106964 4.843018 5.543555 18 H 3.454728 1.081306 2.706674 4.931332 6.007994 19 H 4.226379 2.706674 1.081306 3.718793 5.563561 11 12 13 14 15 11 H 0.000000 12 H 2.492984 0.000000 13 H 4.764109 2.436540 0.000000 14 H 5.936511 5.614526 5.103518 0.000000 15 S 5.821479 4.701900 3.835877 3.835876 0.000000 16 O 7.041200 5.637219 4.187439 4.187439 1.406041 17 O 5.543556 4.843019 4.605475 4.605474 1.404180 18 H 5.563561 3.718793 1.798710 3.729936 3.115739 19 H 6.007994 4.931332 3.729936 1.798710 3.115738 16 17 18 19 16 O 0.000000 17 O 2.638671 0.000000 18 H 3.124351 4.280661 0.000000 19 H 3.124350 4.280660 2.092099 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5625917 0.6064879 0.6000133 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6738472667 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.117163956581E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.90D-05 Max=9.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.89D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.19D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.49D-08 Max=3.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000230806 0.000005151 -0.000307400 2 6 0.000230783 -0.000005149 -0.000307366 3 6 0.000106915 0.000008597 -0.000113366 4 6 -0.000035462 -0.000005680 0.000075370 5 6 -0.000035471 0.000005679 0.000075391 6 6 0.000106917 -0.000008597 -0.000113386 7 6 0.000348347 -0.000009049 -0.000472846 8 6 0.000348356 0.000009047 -0.000472864 9 1 0.000009718 0.000000925 -0.000011297 10 1 -0.000015462 0.000001297 0.000016782 11 1 -0.000015464 -0.000001296 0.000016786 12 1 0.000009720 -0.000000924 -0.000011302 13 1 0.000029842 -0.000000792 -0.000042699 14 1 0.000029833 0.000000792 -0.000042687 15 16 -0.000593199 0.000000022 0.001027181 16 8 -0.000034692 -0.000000005 0.000163736 17 8 -0.000795396 -0.000000018 0.000616829 18 1 0.000036948 -0.000001006 -0.000048420 19 1 0.000036961 0.000001009 -0.000048441 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027181 RMS 0.000248177 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 45 Maximum DWI gradient std dev = 0.004843373 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 = 8.79395 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.825766 0.744194 -0.866393 2 6 0 0.825765 -0.744193 -0.866394 3 6 0 1.910264 -1.416546 -0.130289 4 6 0 2.872414 -0.729145 0.514194 5 6 0 2.872414 0.729143 0.514194 6 6 0 1.910265 1.416546 -0.130287 7 6 0 -0.112242 1.471371 -1.496766 8 6 0 -0.112242 -1.471368 -1.496769 9 1 0 1.896230 -2.506711 -0.136156 10 1 0 3.674578 -1.229089 1.055549 11 1 0 3.674579 1.229087 1.055550 12 1 0 1.896232 2.506712 -0.136154 13 1 0 -0.121826 2.551640 -1.501202 14 1 0 -0.121827 -2.551637 -1.501206 15 16 0 -2.005751 0.000000 0.688457 16 8 0 -3.156440 0.000000 -0.119528 17 8 0 -1.651276 -0.000003 2.047186 18 1 0 -0.925301 1.045563 -2.068446 19 1 0 -0.925300 -1.045559 -2.068449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488387 0.000000 3 C 2.527209 1.473108 0.000000 4 C 2.874981 2.468809 1.346704 0.000000 5 C 2.468809 2.874981 2.438253 1.458288 0.000000 6 C 1.473108 2.527209 2.833092 2.438253 1.346704 7 C 1.343880 2.487156 3.781250 4.218340 3.674648 8 C 2.487156 1.343880 2.441476 3.674648 4.218340 9 H 3.499647 2.187605 1.090271 2.129703 3.441896 10 H 3.962757 3.470551 2.134047 1.089256 2.184309 11 H 3.470551 3.962757 3.393876 2.184309 1.089256 12 H 2.187605 3.499647 3.923287 3.441896 2.129703 13 H 2.137235 3.487610 4.664257 4.877586 4.043364 14 H 3.487610 2.137235 2.701340 4.043364 4.877586 15 S 3.314947 3.314946 4.244069 4.935434 4.935435 16 O 4.119417 4.119416 5.261008 6.105762 6.105763 17 O 3.895961 3.895960 4.408237 4.831716 4.831717 18 H 2.145224 2.777479 4.225975 4.923642 4.603563 19 H 2.777479 2.145224 3.454637 4.603563 4.923642 6 7 8 9 10 6 C 0.000000 7 C 2.441476 0.000000 8 C 3.781250 2.942738 0.000000 9 H 3.923287 4.659437 2.637644 0.000000 10 H 3.393876 5.305356 4.573077 2.492991 0.000000 11 H 2.134047 4.573077 5.305356 4.305680 2.458176 12 H 1.090271 2.637644 4.659437 5.013423 4.305680 13 H 2.701340 1.080321 4.023022 5.614519 5.936630 14 H 4.664257 4.023022 1.080321 2.436788 4.764328 15 S 4.244069 3.244304 3.244304 4.710525 5.823363 16 O 5.261009 3.650871 3.650871 5.640333 7.039480 17 O 4.408239 4.134389 4.134387 4.861622 5.555063 18 H 3.454637 1.081293 2.706071 4.930866 6.007685 19 H 4.225975 2.706071 1.081293 3.718838 5.563446 11 12 13 14 15 11 H 0.000000 12 H 2.492991 0.000000 13 H 4.764328 2.436788 0.000000 14 H 5.936630 5.614519 5.103277 0.000000 15 S 5.823364 4.710526 3.854173 3.854172 0.000000 16 O 7.039480 5.640334 4.198663 4.198662 1.406031 17 O 5.555064 4.861626 4.630460 4.630458 1.404208 18 H 5.563446 3.718838 1.798778 3.729234 3.140237 19 H 6.007685 4.930866 3.729234 1.798778 3.140238 16 17 18 19 16 O 0.000000 17 O 2.638213 0.000000 18 H 3.141571 4.307978 0.000000 19 H 3.141571 4.307979 2.091123 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5532729 0.6048594 0.5970333 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3827606847 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.118264221761E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.40D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.86D-05 Max=9.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.85D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.17D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.46D-08 Max=3.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.77D-09 Max=7.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000222310 0.000005124 -0.000294311 2 6 0.000222333 -0.000005125 -0.000294344 3 6 0.000103219 0.000008328 -0.000109338 4 6 -0.000031829 -0.000005419 0.000067918 5 6 -0.000031819 0.000005421 0.000067898 6 6 0.000103217 -0.000008328 -0.000109318 7 6 0.000336077 -0.000008580 -0.000451954 8 6 0.000336065 0.000008584 -0.000451933 9 1 0.000009314 0.000000889 -0.000010772 10 1 -0.000014585 0.000001246 0.000015497 11 1 -0.000014583 -0.000001246 0.000015492 12 1 0.000009312 -0.000000889 -0.000010767 13 1 0.000028726 -0.000000718 -0.000040607 14 1 0.000028736 0.000000718 -0.000040619 15 16 -0.000575715 -0.000000007 0.000993093 16 8 -0.000026849 -0.000000003 0.000154104 17 8 -0.000775807 0.000000008 0.000592728 18 1 0.000035944 -0.000000833 -0.000046392 19 1 0.000035933 0.000000831 -0.000046373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993093 RMS 0.000239585 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 45 Maximum DWI gradient std dev = 0.004971804 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.03826 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831181 0.744185 -0.873536 2 6 0 0.831181 -0.744183 -0.873537 3 6 0 1.912679 -1.416539 -0.133013 4 6 0 2.871841 -0.729147 0.515914 5 6 0 2.871841 0.729146 0.515915 6 6 0 1.912679 1.416539 -0.133011 7 6 0 -0.104158 1.471292 -1.507880 8 6 0 -0.104158 -1.471289 -1.507882 9 1 0 1.898899 -2.506702 -0.139289 10 1 0 3.671621 -1.229082 1.060784 11 1 0 3.671622 1.229079 1.060785 12 1 0 1.898900 2.506702 -0.139285 13 1 0 -0.113588 2.551530 -1.512939 14 1 0 -0.113589 -2.551527 -1.512943 15 16 0 -2.010980 0.000000 0.697428 16 8 0 -3.157133 0.000000 -0.116964 17 8 0 -1.665389 -0.000003 2.058475 18 1 0 -0.915478 1.045115 -2.081726 19 1 0 -0.915479 -1.045111 -2.081727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488368 0.000000 3 C 2.527200 1.473118 0.000000 4 C 2.874991 2.468825 1.346702 0.000000 5 C 2.468825 2.874991 2.438250 1.458293 0.000000 6 C 1.473118 2.527200 2.833078 2.438250 1.346702 7 C 1.343851 2.487082 3.781198 4.218322 3.674656 8 C 2.487082 1.343851 2.441494 3.674656 4.218322 9 H 3.499629 2.187605 1.090268 2.129697 3.441892 10 H 3.962761 3.470566 2.134050 1.089250 2.184304 11 H 3.470566 3.962761 3.393867 2.184304 1.089250 12 H 2.187605 3.499629 3.923270 3.441892 2.129697 13 H 2.137269 3.487570 4.664281 4.877691 4.043528 14 H 3.487570 2.137269 2.701511 4.043528 4.877691 15 S 3.331609 3.331609 4.253388 4.940297 4.940297 16 O 4.127089 4.127089 5.264013 6.105794 6.105794 17 O 3.922163 3.922162 4.428517 4.847432 4.847432 18 H 2.145017 2.777071 4.225600 4.923365 4.603408 19 H 2.777071 2.145017 3.454551 4.603408 4.923365 6 7 8 9 10 6 C 0.000000 7 C 2.441494 0.000000 8 C 3.781198 2.942582 0.000000 9 H 3.923270 4.659369 2.637682 0.000000 10 H 3.393867 5.305333 4.573097 2.492997 0.000000 11 H 2.134050 4.573097 5.305333 4.305669 2.458161 12 H 1.090268 2.637682 4.659369 5.013404 4.305669 13 H 2.701511 1.080290 4.022833 5.614510 5.936740 14 H 4.664281 4.022833 1.080290 2.437015 4.764530 15 S 4.253388 3.265586 3.265586 4.719195 5.825343 16 O 5.264014 3.663333 3.663332 5.643360 7.037728 17 O 4.428518 4.161855 4.161853 4.880354 5.566839 18 H 3.454551 1.081281 2.705518 4.930434 6.007397 19 H 4.225600 2.705518 1.081281 3.718876 5.563336 11 12 13 14 15 11 H 0.000000 12 H 2.492997 0.000000 13 H 4.764530 2.437015 0.000000 14 H 5.936739 5.614510 5.103056 0.000000 15 S 5.825343 4.719195 3.872483 3.872482 0.000000 16 O 7.037729 5.643361 4.209776 4.209776 1.406024 17 O 5.566840 4.880355 4.655469 4.655468 1.404237 18 H 5.563336 3.718876 1.798842 3.728588 3.164820 19 H 6.007397 4.930434 3.728588 1.798842 3.164819 16 17 18 19 16 O 0.000000 17 O 2.637770 0.000000 18 H 3.158729 4.335423 0.000000 19 H 3.158728 4.335422 2.090225 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5441400 0.6032033 0.5940596 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0935484991 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.119325135062E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.81D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.14D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.42D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.71D-09 Max=7.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000214473 0.000005071 -0.000282293 2 6 0.000214450 -0.000005069 -0.000282259 3 6 0.000099839 0.000008082 -0.000105683 4 6 -0.000028659 -0.000005180 0.000061267 5 6 -0.000028666 0.000005178 0.000061284 6 6 0.000099840 -0.000008082 -0.000105700 7 6 0.000324409 -0.000008195 -0.000432424 8 6 0.000324421 0.000008193 -0.000432445 9 1 0.000008948 0.000000859 -0.000010301 10 1 -0.000013805 0.000001203 0.000014339 11 1 -0.000013807 -0.000001202 0.000014343 12 1 0.000008950 -0.000000859 -0.000010306 13 1 0.000027691 -0.000000659 -0.000038702 14 1 0.000027681 0.000000659 -0.000038689 15 16 -0.000558771 0.000000017 0.000960922 16 8 -0.000019599 -0.000000002 0.000145653 17 8 -0.000757283 -0.000000016 0.000569857 18 1 0.000034939 -0.000000689 -0.000044422 19 1 0.000034950 0.000000691 -0.000044440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960922 RMS 0.000231514 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 47 Maximum DWI gradient std dev = 0.005120615 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 = 9.28256 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.836600 0.744174 -0.880635 2 6 0 0.836600 -0.744173 -0.880636 3 6 0 1.915105 -1.416531 -0.135743 4 6 0 2.871316 -0.729149 0.517532 5 6 0 2.871316 0.729148 0.517533 6 6 0 1.915106 1.416531 -0.135741 7 6 0 -0.096075 1.471220 -1.518903 8 6 0 -0.096075 -1.471217 -1.518906 9 1 0 1.901564 -2.506692 -0.142398 10 1 0 3.668736 -1.229075 1.065848 11 1 0 3.668737 1.229072 1.065850 12 1 0 1.901566 2.506692 -0.142395 13 1 0 -0.105362 2.551427 -1.524532 14 1 0 -0.105363 -2.551423 -1.524536 15 16 0 -2.016231 0.000000 0.706420 16 8 0 -3.157730 0.000000 -0.114474 17 8 0 -1.679660 -0.000003 2.069757 18 1 0 -0.905621 1.044700 -2.094975 19 1 0 -0.905621 -1.044695 -2.094978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488347 0.000000 3 C 2.527189 1.473128 0.000000 4 C 2.875000 2.468840 1.346700 0.000000 5 C 2.468840 2.875000 2.438247 1.458297 0.000000 6 C 1.473128 2.527189 2.833062 2.438247 1.346700 7 C 1.343824 2.487013 3.781148 4.218305 3.674664 8 C 2.487013 1.343824 2.441511 3.674664 4.218305 9 H 3.499610 2.187605 1.090265 2.129691 3.441887 10 H 3.962765 3.470580 2.134053 1.089245 2.184299 11 H 3.470580 3.962765 3.393857 2.184299 1.089245 12 H 2.187605 3.499610 3.923252 3.441887 2.129691 13 H 2.137301 3.487530 4.664301 4.877788 4.043679 14 H 3.487530 2.137301 2.701670 4.043679 4.877788 15 S 3.348311 3.348311 4.262769 4.945245 4.945245 16 O 4.134667 4.134666 5.266940 6.105774 6.105775 17 O 3.948440 3.948439 4.448945 4.863377 4.863378 18 H 2.144824 2.776692 4.225250 4.923107 4.603262 19 H 2.776692 2.144824 3.454469 4.603262 4.923107 6 7 8 9 10 6 C 0.000000 7 C 2.441511 0.000000 8 C 3.781148 2.942437 0.000000 9 H 3.923252 4.659304 2.637716 0.000000 10 H 3.393857 5.305312 4.573116 2.493003 0.000000 11 H 2.134053 4.573116 5.305312 4.305658 2.458146 12 H 1.090265 2.637716 4.659304 5.013384 4.305658 13 H 2.701670 1.080261 4.022658 5.614500 5.936840 14 H 4.664301 4.022658 1.080261 2.437224 4.764716 15 S 4.262769 3.286875 3.286876 4.727907 5.827406 16 O 5.266941 3.675682 3.675681 5.646303 7.035938 17 O 4.448947 4.189358 4.189357 4.899212 5.578870 18 H 3.454469 1.081269 2.705006 4.930033 6.007129 19 H 4.225250 2.705006 1.081269 3.718909 5.563232 11 12 13 14 15 11 H 0.000000 12 H 2.493003 0.000000 13 H 4.764716 2.437224 0.000000 14 H 5.936840 5.614500 5.102850 0.000000 15 S 5.827406 4.727909 3.890803 3.890802 0.000000 16 O 7.035938 5.646304 4.220780 4.220779 1.406019 17 O 5.578871 4.899216 4.680504 4.680502 1.404267 18 H 5.563232 3.718909 1.798901 3.727991 3.189462 19 H 6.007129 4.930033 3.727991 1.798901 3.189463 16 17 18 19 16 O 0.000000 17 O 2.637339 0.000000 18 H 3.175811 4.362973 0.000000 19 H 3.175811 4.362973 2.089395 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5351923 0.6015205 0.5910932 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8062920865 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.120348969843E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.80D-05 Max=8.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=5.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.77D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.11D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.38D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.66D-09 Max=6.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000207025 0.000005018 -0.000270968 2 6 0.000207048 -0.000005019 -0.000271002 3 6 0.000096711 0.000007860 -0.000102362 4 6 -0.000025913 -0.000004989 0.000055324 5 6 -0.000025907 0.000004991 0.000055308 6 6 0.000096711 -0.000007859 -0.000102347 7 6 0.000313234 -0.000007877 -0.000414039 8 6 0.000313220 0.000007880 -0.000414014 9 1 0.000008621 0.000000832 -0.000009897 10 1 -0.000013108 0.000001162 0.000013294 11 1 -0.000013106 -0.000001163 0.000013291 12 1 0.000008619 -0.000000833 -0.000009892 13 1 0.000026678 -0.000000611 -0.000036902 14 1 0.000026688 0.000000611 -0.000036914 15 16 -0.000542151 -0.000000015 0.000930212 16 8 -0.000012783 0.000000000 0.000138092 17 8 -0.000739500 0.000000013 0.000547918 18 1 0.000033961 -0.000000572 -0.000042560 19 1 0.000033951 0.000000570 -0.000042542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930212 RMS 0.000223833 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 47 Maximum DWI gradient std dev = 0.005292854 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 = 9.52687 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.842024 0.744164 -0.887694 2 6 0 0.842024 -0.744162 -0.887695 3 6 0 1.917544 -1.416522 -0.138482 4 6 0 2.870835 -0.729151 0.519053 5 6 0 2.870836 0.729150 0.519054 6 6 0 1.917544 1.416522 -0.138480 7 6 0 -0.087996 1.471152 -1.529838 8 6 0 -0.087997 -1.471149 -1.529840 9 1 0 1.904231 -2.506681 -0.145495 10 1 0 3.665916 -1.229068 1.070753 11 1 0 3.665917 1.229065 1.070755 12 1 0 1.904232 2.506681 -0.145491 13 1 0 -0.097152 2.551330 -1.535988 14 1 0 -0.097153 -2.551326 -1.535992 15 16 0 -2.021500 0.000000 0.715431 16 8 0 -3.158227 0.000000 -0.112055 17 8 0 -1.694089 -0.000003 2.081031 18 1 0 -0.895735 1.044313 -2.108185 19 1 0 -0.895736 -1.044308 -2.108186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488326 0.000000 3 C 2.527177 1.473137 0.000000 4 C 2.875008 2.468855 1.346698 0.000000 5 C 2.468855 2.875008 2.438243 1.458301 0.000000 6 C 1.473137 2.527177 2.833044 2.438243 1.346698 7 C 1.343800 2.486946 3.781101 4.218290 3.674672 8 C 2.486946 1.343800 2.441527 3.674672 4.218290 9 H 3.499590 2.187606 1.090263 2.129686 3.441882 10 H 3.962768 3.470594 2.134057 1.089240 2.184294 11 H 3.470594 3.962768 3.393847 2.184294 1.089240 12 H 2.187606 3.499590 3.923232 3.441882 2.129686 13 H 2.137331 3.487492 4.664318 4.877878 4.043821 14 H 3.487492 2.137331 2.701817 4.043821 4.877878 15 S 3.365049 3.365049 4.272208 4.950269 4.950269 16 O 4.142149 4.142149 5.269789 6.105698 6.105698 17 O 3.974793 3.974793 4.469525 4.879546 4.879546 18 H 2.144643 2.776336 4.224923 4.922866 4.603126 19 H 2.776336 2.144643 3.454391 4.603126 4.922866 6 7 8 9 10 6 C 0.000000 7 C 2.441527 0.000000 8 C 3.781101 2.942301 0.000000 9 H 3.923232 4.659241 2.637747 0.000000 10 H 3.393847 5.305292 4.573134 2.493009 0.000000 11 H 2.134057 4.573134 5.305292 4.305648 2.458133 12 H 1.090263 2.637747 4.659241 5.013362 4.305647 13 H 2.701817 1.080234 4.022494 5.614488 5.936934 14 H 4.664318 4.022494 1.080234 2.437419 4.764890 15 S 4.272208 3.308165 3.308165 4.736666 5.829542 16 O 5.269790 3.687915 3.687914 5.649163 7.034101 17 O 4.469526 4.216895 4.216894 4.918207 5.591147 18 H 3.454391 1.081259 2.704528 4.929657 6.006877 19 H 4.224923 2.704528 1.081259 3.718939 5.563135 11 12 13 14 15 11 H 0.000000 12 H 2.493009 0.000000 13 H 4.764890 2.437419 0.000000 14 H 5.936934 5.614488 5.102656 0.000000 15 S 5.829542 4.736666 3.909129 3.909128 0.000000 16 O 7.034101 5.649164 4.231672 4.231671 1.406016 17 O 5.591147 4.918208 4.705564 4.705562 1.404301 18 H 5.563135 3.718939 1.798957 3.727433 3.214147 19 H 6.006877 4.929657 3.727433 1.798957 3.214146 16 17 18 19 16 O 0.000000 17 O 2.636916 0.000000 18 H 3.192803 4.390614 0.000000 19 H 3.192802 4.390612 2.088621 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5264288 0.5998121 0.5881354 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5210687773 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.121337407980E-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=6.43D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=8.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.73D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.34D-08 Max=2.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.61D-09 Max=6.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000199932 0.000004964 -0.000260288 2 6 0.000199912 -0.000004961 -0.000260258 3 6 0.000093754 0.000007657 -0.000099224 4 6 -0.000023479 -0.000004842 0.000049887 5 6 -0.000023486 0.000004841 0.000049904 6 6 0.000093756 -0.000007657 -0.000099242 7 6 0.000302339 -0.000007604 -0.000396432 8 6 0.000302350 0.000007602 -0.000396453 9 1 0.000008319 0.000000809 -0.000009524 10 1 -0.000012468 0.000001127 0.000012325 11 1 -0.000012470 -0.000001127 0.000012327 12 1 0.000008322 -0.000000808 -0.000009530 13 1 0.000025710 -0.000000574 -0.000035222 14 1 0.000025702 0.000000574 -0.000035211 15 16 -0.000525686 0.000000021 0.000900575 16 8 -0.000006253 -0.000000006 0.000131190 17 8 -0.000722188 -0.000000016 0.000526641 18 1 0.000032961 -0.000000475 -0.000040724 19 1 0.000032971 0.000000477 -0.000040742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900575 RMS 0.000216432 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 47 Maximum DWI gradient std dev = 0.005492576 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 = 9.77117 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847452 0.744152 -0.894715 2 6 0 0.847451 -0.744151 -0.894716 3 6 0 1.919995 -1.416513 -0.141233 4 6 0 2.870395 -0.729153 0.520483 5 6 0 2.870396 0.729151 0.520484 6 6 0 1.919996 1.416513 -0.141232 7 6 0 -0.079925 1.471087 -1.540682 8 6 0 -0.079926 -1.471084 -1.540685 9 1 0 1.906901 -2.506669 -0.148584 10 1 0 3.663156 -1.229061 1.075510 11 1 0 3.663157 1.229058 1.075511 12 1 0 1.906903 2.506670 -0.148582 13 1 0 -0.088960 2.551237 -1.547312 14 1 0 -0.088961 -2.551234 -1.547316 15 16 0 -2.026782 0.000000 0.724460 16 8 0 -3.158622 0.000000 -0.109700 17 8 0 -1.708678 -0.000003 2.092294 18 1 0 -0.885834 1.043949 -2.121340 19 1 0 -0.885834 -1.043945 -2.121342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488303 0.000000 3 C 2.527164 1.473145 0.000000 4 C 2.875015 2.468869 1.346697 0.000000 5 C 2.468869 2.875015 2.438238 1.458304 0.000000 6 C 1.473145 2.527164 2.833026 2.438238 1.346697 7 C 1.343777 2.486881 3.781055 4.218276 3.674680 8 C 2.486881 1.343777 2.441542 3.674680 4.218276 9 H 3.499569 2.187606 1.090260 2.129680 3.441876 10 H 3.962770 3.470608 2.134060 1.089235 2.184289 11 H 3.470608 3.962770 3.393837 2.184289 1.089235 12 H 2.187606 3.499569 3.923211 3.441876 2.129680 13 H 2.137359 3.487453 4.664332 4.877962 4.043954 14 H 3.487453 2.137359 2.701956 4.043954 4.877962 15 S 3.381820 3.381820 4.281703 4.955362 4.955363 16 O 4.149534 4.149534 5.272556 6.105558 6.105559 17 O 4.001223 4.001222 4.490257 4.895932 4.895934 18 H 2.144473 2.776002 4.224615 4.922639 4.602998 19 H 2.776002 2.144473 3.454318 4.602998 4.922639 6 7 8 9 10 6 C 0.000000 7 C 2.441542 0.000000 8 C 3.781055 2.942172 0.000000 9 H 3.923211 4.659181 2.637776 0.000000 10 H 3.393837 5.305273 4.573151 2.493014 0.000000 11 H 2.134060 4.573151 5.305273 4.305637 2.458119 12 H 1.090260 2.637776 4.659181 5.013339 4.305637 13 H 2.701956 1.080208 4.022337 5.614474 5.937021 14 H 4.664332 4.022337 1.080208 2.437602 4.765054 15 S 4.281704 3.329447 3.329448 4.745468 5.831743 16 O 5.272558 3.700024 3.700024 5.651940 7.032209 17 O 4.490259 4.244462 4.244461 4.937339 5.603662 18 H 3.454318 1.081249 2.704079 4.929303 6.006641 19 H 4.224615 2.704079 1.081249 3.718966 5.563042 11 12 13 14 15 11 H 0.000000 12 H 2.493014 0.000000 13 H 4.765054 2.437602 0.000000 14 H 5.937021 5.614474 5.102471 0.000000 15 S 5.831743 4.745469 3.927456 3.927456 0.000000 16 O 7.032210 5.651942 4.242447 4.242446 1.406017 17 O 5.603664 4.937343 4.730649 4.730647 1.404336 18 H 5.563042 3.718966 1.799009 3.726909 3.238853 19 H 6.006641 4.929303 3.726909 1.799009 3.238854 16 17 18 19 16 O 0.000000 17 O 2.636497 0.000000 18 H 3.209686 4.418327 0.000000 19 H 3.209687 4.418328 2.087894 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5178489 0.5980792 0.5851872 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2379520086 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.122291639182E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.73D-05 Max=8.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.78D-06 Max=5.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.69D-07 Max=6.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.05D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.29D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.56D-09 Max=6.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000192989 0.000004895 -0.000249940 2 6 0.000193008 -0.000004897 -0.000249966 3 6 0.000090922 0.000007460 -0.000096289 4 6 -0.000021303 -0.000004675 0.000044914 5 6 -0.000021296 0.000004678 0.000044898 6 6 0.000090921 -0.000007460 -0.000096270 7 6 0.000291638 -0.000007368 -0.000379483 8 6 0.000291625 0.000007372 -0.000379459 9 1 0.000008040 0.000000788 -0.000009190 10 1 -0.000011881 0.000001094 0.000011428 11 1 -0.000011879 -0.000001094 0.000011426 12 1 0.000008036 -0.000000788 -0.000009183 13 1 0.000024756 -0.000000541 -0.000033607 14 1 0.000024764 0.000000541 -0.000033617 15 16 -0.000509283 -0.000000005 0.000871711 16 8 0.000000138 -0.000000004 0.000124773 17 8 -0.000705119 0.000000007 0.000505764 18 1 0.000031967 -0.000000392 -0.000038964 19 1 0.000031957 0.000000390 -0.000038946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871711 RMS 0.000209221 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 47 Maximum DWI gradient std dev = 0.005718179 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 = 10.01548 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.852882 0.744141 -0.901698 2 6 0 0.852882 -0.744139 -0.901699 3 6 0 1.922461 -1.416503 -0.144000 4 6 0 2.869994 -0.729154 0.521825 5 6 0 2.869994 0.729152 0.521826 6 6 0 1.922461 1.416504 -0.143998 7 6 0 -0.071865 1.471025 -1.551437 8 6 0 -0.071866 -1.471022 -1.551439 9 1 0 1.909580 -2.506658 -0.151676 10 1 0 3.660453 -1.229054 1.080122 11 1 0 3.660453 1.229052 1.080124 12 1 0 1.909581 2.506658 -0.151671 13 1 0 -0.080790 2.551149 -1.558508 14 1 0 -0.080791 -2.551145 -1.558512 15 16 0 -2.032075 0.000000 0.733506 16 8 0 -3.158908 0.000000 -0.107411 17 8 0 -1.723427 -0.000003 2.103544 18 1 0 -0.875923 1.043606 -2.134432 19 1 0 -0.875924 -1.043601 -2.134433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488279 0.000000 3 C 2.527150 1.473153 0.000000 4 C 2.875022 2.468884 1.346697 0.000000 5 C 2.468884 2.875022 2.438234 1.458306 0.000000 6 C 1.473153 2.527150 2.833007 2.438234 1.346697 7 C 1.343756 2.486819 3.781010 4.218262 3.674688 8 C 2.486819 1.343756 2.441556 3.674688 4.218262 9 H 3.499548 2.187606 1.090257 2.129676 3.441870 10 H 3.962772 3.470621 2.134064 1.089230 2.184283 11 H 3.470621 3.962772 3.393827 2.184283 1.089230 12 H 2.187606 3.499548 3.923190 3.441870 2.129676 13 H 2.137386 3.487414 4.664344 4.878042 4.044080 14 H 3.487414 2.137386 2.702087 4.044080 4.878042 15 S 3.398619 3.398619 4.291253 4.960519 4.960519 16 O 4.156814 4.156814 5.275238 6.105348 6.105348 17 O 4.027729 4.027728 4.511145 4.912537 4.912537 18 H 2.144314 2.775685 4.224324 4.922426 4.602878 19 H 2.775685 2.144314 3.454249 4.602878 4.922426 6 7 8 9 10 6 C 0.000000 7 C 2.441556 0.000000 8 C 3.781010 2.942047 0.000000 9 H 3.923190 4.659122 2.637804 0.000000 10 H 3.393827 5.305255 4.573168 2.493020 0.000000 11 H 2.134064 4.573168 5.305255 4.305626 2.458106 12 H 1.090257 2.637804 4.659122 5.013316 4.305626 13 H 2.702087 1.080184 4.022187 5.614459 5.937103 14 H 4.664344 4.022187 1.080184 2.437774 4.765209 15 S 4.291253 3.350717 3.350716 4.754316 5.834003 16 O 5.275238 3.712003 3.712002 5.654633 7.030256 17 O 4.511146 4.272057 4.272056 4.956620 5.616416 18 H 3.454249 1.081240 2.703653 4.928968 6.006417 19 H 4.224324 2.703653 1.081240 3.718991 5.562955 11 12 13 14 15 11 H 0.000000 12 H 2.493020 0.000000 13 H 4.765209 2.437774 0.000000 14 H 5.937103 5.614459 5.102294 0.000000 15 S 5.834003 4.754316 3.945782 3.945782 0.000000 16 O 7.030256 5.654633 4.253100 4.253098 1.406021 17 O 5.616417 4.956621 4.755761 4.755758 1.404375 18 H 5.562955 3.718991 1.799058 3.726413 3.263567 19 H 6.006417 4.928968 3.726413 1.799058 3.263566 16 17 18 19 16 O 0.000000 17 O 2.636082 0.000000 18 H 3.226446 4.446103 0.000000 19 H 3.226444 4.446101 2.087207 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5094518 0.5963226 0.5822495 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9570156988 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.123212454156E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.69D-05 Max=8.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.76D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.65D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.23D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.50D-09 Max=6.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000186196 0.000004811 -0.000239931 2 6 0.000186177 -0.000004807 -0.000239902 3 6 0.000088166 0.000007271 -0.000093413 4 6 -0.000019302 -0.000004537 0.000040252 5 6 -0.000019309 0.000004535 0.000040267 6 6 0.000088166 -0.000007271 -0.000093430 7 6 0.000280989 -0.000007146 -0.000362923 8 6 0.000281000 0.000007144 -0.000362945 9 1 0.000007767 0.000000768 -0.000008867 10 1 -0.000011324 0.000001065 0.000010578 11 1 -0.000011325 -0.000001065 0.000010579 12 1 0.000007771 -0.000000767 -0.000008875 13 1 0.000023823 -0.000000515 -0.000032067 14 1 0.000023815 0.000000515 -0.000032057 15 16 -0.000492788 0.000000018 0.000843298 16 8 0.000006410 -0.000000005 0.000118660 17 8 -0.000688104 -0.000000015 0.000485193 18 1 0.000030931 -0.000000321 -0.000037200 19 1 0.000030940 0.000000323 -0.000037217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843298 RMS 0.000202127 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 = 0.005962922 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 = 10.25978 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.858315 0.744128 -0.908645 2 6 0 0.858315 -0.744127 -0.908646 3 6 0 1.924941 -1.416494 -0.146783 4 6 0 2.869630 -0.729155 0.523081 5 6 0 2.869631 0.729153 0.523081 6 6 0 1.924942 1.416494 -0.146782 7 6 0 -0.063820 1.470964 -1.562100 8 6 0 -0.063820 -1.470961 -1.562102 9 1 0 1.912267 -2.506646 -0.154770 10 1 0 3.657804 -1.229048 1.084596 11 1 0 3.657805 1.229045 1.084597 12 1 0 1.912270 2.506646 -0.154767 13 1 0 -0.072644 2.551063 -1.569579 14 1 0 -0.072645 -2.551060 -1.569583 15 16 0 -2.037374 0.000000 0.742569 16 8 0 -3.159080 0.000000 -0.105186 17 8 0 -1.738343 -0.000003 2.114781 18 1 0 -0.866015 1.043280 -2.147447 19 1 0 -0.866014 -1.043275 -2.147450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488255 0.000000 3 C 2.527135 1.473161 0.000000 4 C 2.875029 2.468898 1.346696 0.000000 5 C 2.468898 2.875029 2.438229 1.458308 0.000000 6 C 1.473161 2.527135 2.832988 2.438229 1.346696 7 C 1.343736 2.486757 3.780966 4.218250 3.674697 8 C 2.486757 1.343736 2.441570 3.674697 4.218250 9 H 3.499525 2.187606 1.090255 2.129671 3.441863 10 H 3.962773 3.470634 2.134068 1.089225 2.184277 11 H 3.470634 3.962773 3.393817 2.184277 1.089225 12 H 2.187606 3.499525 3.923168 3.441863 2.129671 13 H 2.137412 3.487376 4.664354 4.878117 4.044201 14 H 3.487376 2.137412 2.702211 4.044201 4.878117 15 S 3.415443 3.415443 4.300853 4.965736 4.965736 16 O 4.163981 4.163981 5.277827 6.105058 6.105059 17 O 4.054314 4.054313 4.532192 4.929359 4.929361 18 H 2.144163 2.775385 4.224047 4.922224 4.602765 19 H 2.775385 2.144163 3.454184 4.602765 4.922224 6 7 8 9 10 6 C 0.000000 7 C 2.441570 0.000000 8 C 3.780966 2.941925 0.000000 9 H 3.923168 4.659064 2.637831 0.000000 10 H 3.393817 5.305238 4.573185 2.493026 0.000000 11 H 2.134068 4.573185 5.305238 4.305615 2.458094 12 H 1.090255 2.637831 4.659064 5.013292 4.305615 13 H 2.702211 1.080161 4.022041 5.614443 5.937181 14 H 4.664354 4.022041 1.080161 2.437939 4.765357 15 S 4.300854 3.371965 3.371966 4.763209 5.836316 16 O 5.277828 3.723838 3.723838 5.657234 7.028232 17 O 4.532194 4.299677 4.299676 4.976049 5.629407 18 H 3.454184 1.081232 2.703248 4.928649 6.006206 19 H 4.224047 2.703248 1.081232 3.719016 5.562873 11 12 13 14 15 11 H 0.000000 12 H 2.493026 0.000000 13 H 4.765357 2.437939 0.000000 14 H 5.937181 5.614443 5.102123 0.000000 15 S 5.836317 4.763210 3.964103 3.964103 0.000000 16 O 7.028233 5.657236 4.263621 4.263619 1.406028 17 O 5.629409 4.976053 4.780899 4.780896 1.404416 18 H 5.562873 3.719015 1.799105 3.725941 3.288268 19 H 6.006206 4.928649 3.725941 1.799105 3.288269 16 17 18 19 16 O 0.000000 17 O 2.635668 0.000000 18 H 3.243056 4.473922 0.000000 19 H 3.243056 4.473922 2.086555 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5012371 0.5945430 0.5793233 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6783298794 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.124100330011E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.61D-07 Max=6.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.16D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.44D-09 Max=6.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000179403 0.000004739 -0.000230051 2 6 0.000179421 -0.000004742 -0.000230077 3 6 0.000085452 0.000007095 -0.000090621 4 6 -0.000017448 -0.000004425 0.000035880 5 6 -0.000017442 0.000004428 0.000035865 6 6 0.000085453 -0.000007095 -0.000090605 7 6 0.000270360 -0.000006936 -0.000346696 8 6 0.000270347 0.000006940 -0.000346673 9 1 0.000007514 0.000000748 -0.000008572 10 1 -0.000010793 0.000001036 0.000009770 11 1 -0.000010793 -0.000001036 0.000009771 12 1 0.000007510 -0.000000748 -0.000008565 13 1 0.000022876 -0.000000494 -0.000030549 14 1 0.000022883 0.000000494 -0.000030558 15 16 -0.000476184 -0.000000002 0.000815169 16 8 0.000012676 -0.000000006 0.000112742 17 8 -0.000671004 0.000000005 0.000464737 18 1 0.000029888 -0.000000262 -0.000035491 19 1 0.000029880 0.000000260 -0.000035476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815169 RMS 0.000195095 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006243144 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 = 10.50409 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.863749 0.744116 -0.915555 2 6 0 0.863748 -0.744114 -0.915556 3 6 0 1.927437 -1.416484 -0.149587 4 6 0 2.869304 -0.729155 0.524250 5 6 0 2.869304 0.729154 0.524252 6 6 0 1.927437 1.416484 -0.149584 7 6 0 -0.055794 1.470905 -1.572669 8 6 0 -0.055795 -1.470902 -1.572670 9 1 0 1.914968 -2.506634 -0.157875 10 1 0 3.655210 -1.229042 1.088932 11 1 0 3.655210 1.229039 1.088934 12 1 0 1.914968 2.506634 -0.157871 13 1 0 -0.064526 2.550980 -1.580525 14 1 0 -0.064527 -2.550976 -1.580529 15 16 0 -2.042677 0.000000 0.751650 16 8 0 -3.159128 0.000000 -0.103029 17 8 0 -1.753428 -0.000003 2.126002 18 1 0 -0.856115 1.042968 -2.160377 19 1 0 -0.856117 -1.042963 -2.160377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488230 0.000000 3 C 2.527120 1.473168 0.000000 4 C 2.875034 2.468911 1.346696 0.000000 5 C 2.468911 2.875034 2.438224 1.458309 0.000000 6 C 1.473168 2.527120 2.832968 2.438224 1.346696 7 C 1.343718 2.486697 3.780923 4.218238 3.674706 8 C 2.486697 1.343718 2.441585 3.674706 4.218238 9 H 3.499502 2.187606 1.090252 2.129667 3.441857 10 H 3.962773 3.470646 2.134072 1.089219 2.184271 11 H 3.470646 3.962773 3.393807 2.184271 1.089219 12 H 2.187606 3.499502 3.923147 3.441857 2.129667 13 H 2.137437 3.487337 4.664362 4.878189 4.044316 14 H 3.487337 2.137437 2.702330 4.044316 4.878189 15 S 3.432286 3.432286 4.310506 4.971010 4.971010 16 O 4.171024 4.171024 5.280316 6.104682 6.104682 17 O 4.080980 4.080979 4.553404 4.946406 4.946406 18 H 2.144021 2.775098 4.223783 4.922032 4.602658 19 H 2.775098 2.144021 3.454123 4.602658 4.922032 6 7 8 9 10 6 C 0.000000 7 C 2.441585 0.000000 8 C 3.780923 2.941806 0.000000 9 H 3.923147 4.659008 2.637857 0.000000 10 H 3.393807 5.305221 4.573202 2.493032 0.000000 11 H 2.134072 4.573202 5.305221 4.305604 2.458081 12 H 1.090252 2.637857 4.659008 5.013268 4.305604 13 H 2.702330 1.080139 4.021898 5.614426 5.937255 14 H 4.664362 4.021898 1.080139 2.438095 4.765498 15 S 4.310505 3.393188 3.393187 4.772148 5.838683 16 O 5.280317 3.735517 3.735515 5.659741 7.026131 17 O 4.553406 4.327320 4.327318 4.995640 5.642643 18 H 3.454123 1.081224 2.702860 4.928345 6.006004 19 H 4.223783 2.702860 1.081224 3.719039 5.562796 11 12 13 14 15 11 H 0.000000 12 H 2.493032 0.000000 13 H 4.765498 2.438096 0.000000 14 H 5.937255 5.614426 5.101956 0.000000 15 S 5.838682 4.772148 3.982414 3.982414 0.000000 16 O 7.026131 5.659742 4.273998 4.273996 1.406037 17 O 5.642644 4.995642 4.806064 4.806061 1.404460 18 H 5.562796 3.719039 1.799150 3.725489 3.312946 19 H 6.006004 4.928345 3.725489 1.799150 3.312945 16 17 18 19 16 O 0.000000 17 O 2.635256 0.000000 18 H 3.259498 4.501778 0.000000 19 H 3.259496 4.501776 2.085931 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4932049 0.5927412 0.5764094 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4019664680 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.124955507893E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.62D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=5.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.56D-07 Max=6.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.07D-08 Max=2.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.38D-09 Max=6.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172633 0.000004643 -0.000220308 2 6 0.000172616 -0.000004639 -0.000220284 3 6 0.000082760 0.000006917 -0.000087828 4 6 -0.000015668 -0.000004314 0.000031697 5 6 -0.000015675 0.000004313 0.000031712 6 6 0.000082760 -0.000006917 -0.000087843 7 6 0.000259641 -0.000006727 -0.000330622 8 6 0.000259650 0.000006724 -0.000330641 9 1 0.000007258 0.000000731 -0.000008274 10 1 -0.000010274 0.000001009 0.000008992 11 1 -0.000010274 -0.000001009 0.000008992 12 1 0.000007262 -0.000000730 -0.000008282 13 1 0.000021947 -0.000000474 -0.000029086 14 1 0.000021941 0.000000473 -0.000029077 15 16 -0.000459429 0.000000018 0.000787154 16 8 0.000018972 -0.000000005 0.000106945 17 8 -0.000653716 -0.000000015 0.000444296 18 1 0.000028796 -0.000000208 -0.000033764 19 1 0.000028803 0.000000211 -0.000033778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787154 RMS 0.000188086 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 14 Maximum DWI gradient std dev = 0.006553410 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 = 10.74839 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.869180 0.744103 -0.922428 2 6 0 0.869180 -0.744101 -0.922428 3 6 0 1.929949 -1.416474 -0.152410 4 6 0 2.869016 -0.729156 0.525334 5 6 0 2.869017 0.729155 0.525335 6 6 0 1.929950 1.416475 -0.152409 7 6 0 -0.047792 1.470846 -1.583139 8 6 0 -0.047792 -1.470843 -1.583141 9 1 0 1.917680 -2.506622 -0.160992 10 1 0 3.652672 -1.229036 1.093130 11 1 0 3.652673 1.229033 1.093131 12 1 0 1.917683 2.506622 -0.160989 13 1 0 -0.056440 2.550898 -1.591348 14 1 0 -0.056441 -2.550895 -1.591352 15 16 0 -2.047981 0.000001 0.760750 16 8 0 -3.159042 0.000000 -0.100945 17 8 0 -1.768692 -0.000004 2.137207 18 1 0 -0.846238 1.042669 -2.173206 19 1 0 -0.846238 -1.042665 -2.173209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488204 0.000000 3 C 2.527103 1.473175 0.000000 4 C 2.875039 2.468924 1.346697 0.000000 5 C 2.468924 2.875039 2.438219 1.458310 0.000000 6 C 1.473175 2.527103 2.832949 2.438219 1.346697 7 C 1.343701 2.486638 3.780881 4.218226 3.674716 8 C 2.486638 1.343701 2.441599 3.674716 4.218226 9 H 3.499478 2.187605 1.090250 2.129664 3.441850 10 H 3.962773 3.470657 2.134075 1.089214 2.184265 11 H 3.470657 3.962773 3.393797 2.184265 1.089214 12 H 2.187605 3.499478 3.923125 3.441850 2.129664 13 H 2.137460 3.487298 4.664368 4.878257 4.044427 14 H 3.487298 2.137460 2.702445 4.044427 4.878257 15 S 3.449146 3.449146 4.320207 4.976339 4.976340 16 O 4.177930 4.177930 5.282696 6.104210 6.104211 17 O 4.107728 4.107727 4.574787 4.963681 4.963683 18 H 2.143886 2.774824 4.223531 4.921849 4.602557 19 H 2.774824 2.143886 3.454066 4.602557 4.921849 6 7 8 9 10 6 C 0.000000 7 C 2.441599 0.000000 8 C 3.780881 2.941689 0.000000 9 H 3.923125 4.658952 2.637883 0.000000 10 H 3.393797 5.305205 4.573219 2.493039 0.000000 11 H 2.134075 4.573219 5.305205 4.305594 2.458069 12 H 1.090250 2.637883 4.658952 5.013243 4.305594 13 H 2.702444 1.080118 4.021759 5.614408 5.937325 14 H 4.664368 4.021759 1.080118 2.438246 4.765634 15 S 4.320208 3.414376 3.414376 4.781133 5.841100 16 O 5.282697 3.747021 3.747020 5.662143 7.023944 17 O 4.574790 4.354982 4.354981 5.015395 5.656129 18 H 3.454066 1.081218 2.702487 4.928054 6.005812 19 H 4.223531 2.702487 1.081218 3.719063 5.562723 11 12 13 14 15 11 H 0.000000 12 H 2.493039 0.000000 13 H 4.765634 2.438246 0.000000 14 H 5.937325 5.614408 5.101793 0.000000 15 S 5.841100 4.781134 4.000710 4.000711 0.000000 16 O 7.023945 5.662146 4.284219 4.284217 1.406050 17 O 5.656131 5.015400 4.831256 4.831253 1.404506 18 H 5.562723 3.719063 1.799193 3.725055 3.337580 19 H 6.005812 4.928054 3.725055 1.799193 3.337582 16 17 18 19 16 O 0.000000 17 O 2.634844 0.000000 18 H 3.275742 4.529652 0.000000 19 H 3.275743 4.529652 2.085334 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4853555 0.5909177 0.5735087 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1279983562 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.125778062460E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.59D-05 Max=8.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=6.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.97D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.30D-09 Max=6.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000165781 0.000004554 -0.000210568 2 6 0.000165797 -0.000004556 -0.000210592 3 6 0.000080070 0.000006741 -0.000085068 4 6 -0.000013951 -0.000004205 0.000027715 5 6 -0.000013944 0.000004208 0.000027699 6 6 0.000080069 -0.000006740 -0.000085052 7 6 0.000248836 -0.000006516 -0.000314701 8 6 0.000248824 0.000006519 -0.000314679 9 1 0.000007013 0.000000711 -0.000007994 10 1 -0.000009762 0.000000982 0.000008240 11 1 -0.000009761 -0.000000981 0.000008240 12 1 0.000007009 -0.000000711 -0.000007986 13 1 0.000020999 -0.000000455 -0.000027627 14 1 0.000021005 0.000000456 -0.000027634 15 16 -0.000442520 -0.000000001 0.000759137 16 8 0.000025332 -0.000000005 0.000101224 17 8 -0.000636171 0.000000005 0.000423788 18 1 0.000027690 -0.000000164 -0.000032079 19 1 0.000027683 0.000000162 -0.000032065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759137 RMS 0.000181073 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006905470 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.99270 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.874609 0.744090 -0.929261 2 6 0 0.874608 -0.744088 -0.929262 3 6 0 1.932478 -1.416465 -0.155257 4 6 0 2.868769 -0.729156 0.526329 5 6 0 2.868769 0.729155 0.526330 6 6 0 1.932479 1.416465 -0.155255 7 6 0 -0.039818 1.470788 -1.593507 8 6 0 -0.039819 -1.470785 -1.593509 9 1 0 1.920410 -2.506610 -0.164126 10 1 0 3.650194 -1.229029 1.097187 11 1 0 3.650194 1.229027 1.097189 12 1 0 1.920410 2.506610 -0.164121 13 1 0 -0.048390 2.550819 -1.602045 14 1 0 -0.048391 -2.550816 -1.602048 15 16 0 -2.053285 0.000000 0.769869 16 8 0 -3.158811 -0.000001 -0.098940 17 8 0 -1.784141 -0.000003 2.148396 18 1 0 -0.836389 1.042381 -2.185927 19 1 0 -0.836390 -1.042377 -2.185927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488178 0.000000 3 C 2.527087 1.473181 0.000000 4 C 2.875043 2.468936 1.346697 0.000000 5 C 2.468936 2.875043 2.438214 1.458311 0.000000 6 C 1.473181 2.527087 2.832930 2.438214 1.346697 7 C 1.343685 2.486579 3.780839 4.218215 3.674726 8 C 2.486579 1.343685 2.441613 3.674726 4.218215 9 H 3.499454 2.187605 1.090248 2.129660 3.441844 10 H 3.962772 3.470668 2.134079 1.089209 2.184259 11 H 3.470668 3.962772 3.393788 2.184259 1.089209 12 H 2.187605 3.499454 3.923103 3.441844 2.129660 13 H 2.137483 3.487259 4.664373 4.878322 4.044534 14 H 3.487259 2.137483 2.702554 4.044534 4.878322 15 S 3.466017 3.466017 4.329959 4.981727 4.981726 16 O 4.184684 4.184683 5.284957 6.103634 6.103635 17 O 4.134561 4.134560 4.596351 4.981198 4.981199 18 H 2.143759 2.774562 4.223289 4.921674 4.602461 19 H 2.774562 2.143759 3.454012 4.602461 4.921674 6 7 8 9 10 6 C 0.000000 7 C 2.441614 0.000000 8 C 3.780839 2.941573 0.000000 9 H 3.923103 4.658897 2.637909 0.000000 10 H 3.393788 5.305190 4.573236 2.493045 0.000000 11 H 2.134079 4.573236 5.305190 4.305583 2.458056 12 H 1.090248 2.637909 4.658897 5.013219 4.305583 13 H 2.702555 1.080098 4.021622 5.614389 5.937392 14 H 4.664373 4.021622 1.080098 2.438391 4.765765 15 S 4.329959 3.435523 3.435522 4.790166 5.843571 16 O 5.284958 3.758333 3.758331 5.664435 7.021665 17 O 4.596352 4.382663 4.382660 5.035328 5.669880 18 H 3.454012 1.081212 2.702127 4.927774 6.005628 19 H 4.223289 2.702127 1.081212 3.719087 5.562654 11 12 13 14 15 11 H 0.000000 12 H 2.493045 0.000000 13 H 4.765766 2.438391 0.000000 14 H 5.937392 5.614389 5.101634 0.000000 15 S 5.843571 4.790166 4.018987 4.018987 0.000000 16 O 7.021666 5.664436 4.294267 4.294264 1.406064 17 O 5.669881 5.035330 4.856473 4.856470 1.404555 18 H 5.562654 3.719087 1.799234 3.724637 3.362161 19 H 6.005628 4.927774 3.724637 1.799234 3.362160 16 17 18 19 16 O 0.000000 17 O 2.634433 0.000000 18 H 3.291765 4.557538 0.000000 19 H 3.291763 4.557536 2.084758 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4776898 0.5890729 0.5706219 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8565010966 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.126567962668E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.67D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.47D-07 Max=6.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.82D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.21D-09 Max=6.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000158893 0.000004442 -0.000200881 2 6 0.000158877 -0.000004439 -0.000200858 3 6 0.000077361 0.000006554 -0.000082250 4 6 -0.000012232 -0.000004087 0.000023845 5 6 -0.000012239 0.000004086 0.000023860 6 6 0.000077362 -0.000006554 -0.000082265 7 6 0.000237887 -0.000006296 -0.000298818 8 6 0.000237896 0.000006293 -0.000298836 9 1 0.000006762 0.000000692 -0.000007704 10 1 -0.000009249 0.000000953 0.000007506 11 1 -0.000009249 -0.000000954 0.000007505 12 1 0.000006767 -0.000000692 -0.000007711 13 1 0.000020057 -0.000000439 -0.000026201 14 1 0.000020050 0.000000439 -0.000026193 15 16 -0.000425488 0.000000019 0.000731055 16 8 0.000031776 -0.000000005 0.000095551 17 8 -0.000618317 -0.000000015 0.000403159 18 1 0.000026539 -0.000000120 -0.000030375 19 1 0.000026546 0.000000122 -0.000030389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731055 RMS 0.000174041 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007302358 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 = 11.23700 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.880030 0.744077 -0.936052 2 6 0 0.880030 -0.744075 -0.936053 3 6 0 1.935026 -1.416455 -0.158127 4 6 0 2.868565 -0.729156 0.527233 5 6 0 2.868566 0.729155 0.527234 6 6 0 1.935027 1.416455 -0.158126 7 6 0 -0.031880 1.470731 -1.603768 8 6 0 -0.031880 -1.470728 -1.603770 9 1 0 1.923154 -2.506597 -0.167276 10 1 0 3.647781 -1.229023 1.101098 11 1 0 3.647782 1.229021 1.101099 12 1 0 1.923157 2.506598 -0.167274 13 1 0 -0.040381 2.550741 -1.612613 14 1 0 -0.040382 -2.550738 -1.612617 15 16 0 -2.058587 0.000001 0.779010 16 8 0 -3.158421 -0.000001 -0.097021 17 8 0 -1.799785 -0.000004 2.159567 18 1 0 -0.826583 1.042104 -2.198522 19 1 0 -0.826582 -1.042100 -2.198525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488152 0.000000 3 C 2.527070 1.473187 0.000000 4 C 2.875046 2.468948 1.346698 0.000000 5 C 2.468948 2.875046 2.438208 1.458311 0.000000 6 C 1.473187 2.527070 2.832910 2.438208 1.346698 7 C 1.343670 2.486521 3.780798 4.218205 3.674736 8 C 2.486521 1.343670 2.441628 3.674736 4.218205 9 H 3.499430 2.187604 1.090245 2.129658 3.441837 10 H 3.962771 3.470678 2.134083 1.089204 2.184252 11 H 3.470678 3.962771 3.393778 2.184252 1.089204 12 H 2.187604 3.499430 3.923081 3.441837 2.129658 13 H 2.137505 3.487220 4.664376 4.878385 4.044638 14 H 3.487220 2.137505 2.702661 4.044638 4.878385 15 S 3.482895 3.482895 4.339760 4.987173 4.987173 16 O 4.191266 4.191266 5.287086 6.102944 6.102945 17 O 4.161481 4.161480 4.618101 4.998967 4.998969 18 H 2.143637 2.774309 4.223057 4.921507 4.602370 19 H 2.774309 2.143637 3.453961 4.602370 4.921507 6 7 8 9 10 6 C 0.000000 7 C 2.441628 0.000000 8 C 3.780798 2.941459 0.000000 9 H 3.923081 4.658842 2.637935 0.000000 10 H 3.393778 5.305174 4.573253 2.493052 0.000000 11 H 2.134083 4.573253 5.305174 4.305573 2.458044 12 H 1.090245 2.637935 4.658842 5.013195 4.305573 13 H 2.702661 1.080080 4.021488 5.614369 5.937456 14 H 4.664376 4.021488 1.080080 2.438531 4.765892 15 S 4.339760 3.456619 3.456620 4.799245 5.846099 16 O 5.287088 3.769430 3.769429 5.666602 7.019286 17 O 4.618103 4.410356 4.410354 5.055441 5.683909 18 H 3.453961 1.081207 2.701779 4.927504 6.005452 19 H 4.223057 2.701779 1.081207 3.719110 5.562588 11 12 13 14 15 11 H 0.000000 12 H 2.493052 0.000000 13 H 4.765892 2.438531 0.000000 14 H 5.937456 5.614369 5.101479 0.000000 15 S 5.846100 4.799246 4.037238 4.037238 0.000000 16 O 7.019287 5.666604 4.304123 4.304121 1.406082 17 O 5.683911 5.055446 4.881716 4.881712 1.404606 18 H 5.562588 3.719110 1.799274 3.724233 3.386667 19 H 6.005452 4.927504 3.724233 1.799274 3.386668 16 17 18 19 16 O 0.000000 17 O 2.634024 0.000000 18 H 3.307531 4.585418 0.000000 19 H 3.307531 4.585418 2.084204 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4702091 0.5872074 0.5677497 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5875543731 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.127325124351E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.65D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.43D-07 Max=5.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.63D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.08D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000151890 0.000004332 -0.000191133 2 6 0.000151904 -0.000004334 -0.000191155 3 6 0.000074644 0.000006363 -0.000079441 4 6 -0.000010522 -0.000003972 0.000020129 5 6 -0.000010516 0.000003974 0.000020116 6 6 0.000074644 -0.000006363 -0.000079428 7 6 0.000226832 -0.000006068 -0.000283033 8 6 0.000226821 0.000006072 -0.000283013 9 1 0.000006518 0.000000673 -0.000007427 10 1 -0.000008730 0.000000926 0.000006791 11 1 -0.000008730 -0.000000926 0.000006793 12 1 0.000006515 -0.000000673 -0.000007420 13 1 0.000019096 -0.000000421 -0.000024774 14 1 0.000019103 0.000000421 -0.000024782 15 16 -0.000408346 0.000000001 0.000702860 16 8 0.000038292 -0.000000006 0.000089927 17 8 -0.000600148 0.000000003 0.000382385 18 1 0.000025371 -0.000000083 -0.000028705 19 1 0.000025363 0.000000081 -0.000028691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702860 RMS 0.000166985 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 = 0.007754226 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.48131 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.885442 0.744063 -0.942798 2 6 0 0.885442 -0.744062 -0.942799 3 6 0 1.937594 -1.416445 -0.161024 4 6 0 2.868410 -0.729156 0.528042 5 6 0 2.868410 0.729155 0.528043 6 6 0 1.937594 1.416446 -0.161021 7 6 0 -0.023981 1.470675 -1.613915 8 6 0 -0.023982 -1.470671 -1.613916 9 1 0 1.925919 -2.506585 -0.170448 10 1 0 3.645442 -1.229017 1.104856 11 1 0 3.645442 1.229014 1.104859 12 1 0 1.925920 2.506585 -0.170444 13 1 0 -0.032419 2.550665 -1.623049 14 1 0 -0.032421 -2.550662 -1.623052 15 16 0 -2.063884 0.000001 0.788172 16 8 0 -3.157858 -0.000001 -0.095197 17 8 0 -1.815636 -0.000004 2.170719 18 1 0 -0.816827 1.041836 -2.210984 19 1 0 -0.816828 -1.041832 -2.210984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488125 0.000000 3 C 2.527052 1.473193 0.000000 4 C 2.875049 2.468959 1.346698 0.000000 5 C 2.468959 2.875049 2.438203 1.458312 0.000000 6 C 1.473193 2.527052 2.832891 2.438203 1.346698 7 C 1.343656 2.486464 3.780758 4.218194 3.674747 8 C 2.486464 1.343656 2.441643 3.674747 4.218194 9 H 3.499405 2.187603 1.090243 2.129655 3.441830 10 H 3.962768 3.470688 2.134087 1.089199 2.184246 11 H 3.470688 3.962768 3.393768 2.184246 1.089199 12 H 2.187603 3.499405 3.923060 3.441830 2.129655 13 H 2.137526 3.487181 4.664379 4.878445 4.044738 14 H 3.487181 2.137526 2.702763 4.044738 4.878445 15 S 3.499773 3.499773 4.349611 4.992681 4.992681 16 O 4.197659 4.197658 5.289072 6.102131 6.102132 17 O 4.188490 4.188489 4.640050 5.017005 5.017006 18 H 2.143522 2.774066 4.222833 4.921346 4.602283 19 H 2.774066 2.143522 3.453913 4.602283 4.921346 6 7 8 9 10 6 C 0.000000 7 C 2.441643 0.000000 8 C 3.780758 2.941346 0.000000 9 H 3.923060 4.658788 2.637960 0.000000 10 H 3.393768 5.305160 4.573270 2.493058 0.000000 11 H 2.134087 4.573270 5.305160 4.305563 2.458032 12 H 1.090243 2.637960 4.658788 5.013171 4.305563 13 H 2.702763 1.080062 4.021355 5.614349 5.937518 14 H 4.664379 4.021355 1.080062 2.438667 4.766015 15 S 4.349611 3.477658 3.477658 4.808374 5.848690 16 O 5.289073 3.780288 3.780286 5.668635 7.016801 17 O 4.640051 4.438060 4.438057 5.075751 5.698237 18 H 3.453913 1.081202 2.701442 4.927245 6.005282 19 H 4.222833 2.701442 1.081202 3.719133 5.562526 11 12 13 14 15 11 H 0.000000 12 H 2.493058 0.000000 13 H 4.766015 2.438667 0.000000 14 H 5.937518 5.614349 5.101326 0.000000 15 S 5.848690 4.808373 4.055456 4.055456 0.000000 16 O 7.016802 5.668636 4.313768 4.313766 1.406101 17 O 5.698238 5.075753 4.906979 4.906976 1.404659 18 H 5.562526 3.719133 1.799313 3.723842 3.411086 19 H 6.005282 4.927245 3.723842 1.799313 3.411085 16 17 18 19 16 O 0.000000 17 O 2.633617 0.000000 18 H 3.323012 4.613282 0.000000 19 H 3.323010 4.613280 2.083668 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4629154 0.5853212 0.5648930 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3212446321 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.128049451716E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.48D-05 Max=8.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.63D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.38D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.48D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.88D-09 Max=6.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000144846 0.000004213 -0.000181425 2 6 0.000144832 -0.000004210 -0.000181403 3 6 0.000071905 0.000006165 -0.000076567 4 6 -0.000008773 -0.000003854 0.000016502 5 6 -0.000008779 0.000003853 0.000016514 6 6 0.000071905 -0.000006165 -0.000076581 7 6 0.000215631 -0.000005831 -0.000267256 8 6 0.000215639 0.000005827 -0.000267273 9 1 0.000006267 0.000000652 -0.000007135 10 1 -0.000008206 0.000000895 0.000006096 11 1 -0.000008205 -0.000000895 0.000006094 12 1 0.000006271 -0.000000652 -0.000007142 13 1 0.000018142 -0.000000405 -0.000023375 14 1 0.000018135 0.000000405 -0.000023367 15 16 -0.000391167 0.000000018 0.000674562 16 8 0.000044879 -0.000000005 0.000084362 17 8 -0.000581651 -0.000000014 0.000361448 18 1 0.000024161 -0.000000046 -0.000027019 19 1 0.000024169 0.000000048 -0.000027033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674562 RMS 0.000159908 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008271641 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 = 11.72561 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.890841 0.744050 -0.949495 2 6 0 0.890841 -0.744048 -0.949496 3 6 0 1.940182 -1.416436 -0.163946 4 6 0 2.868308 -0.729156 0.528750 5 6 0 2.868309 0.729155 0.528751 6 6 0 1.940183 1.416436 -0.163945 7 6 0 -0.016132 1.470619 -1.623939 8 6 0 -0.016132 -1.470616 -1.623942 9 1 0 1.928702 -2.506573 -0.173640 10 1 0 3.643183 -1.229011 1.108455 11 1 0 3.643184 1.229008 1.108456 12 1 0 1.928705 2.506573 -0.173638 13 1 0 -0.024510 2.550590 -1.633345 14 1 0 -0.024512 -2.550587 -1.633348 15 16 0 -2.069177 0.000001 0.797357 16 8 0 -3.157107 -0.000001 -0.093477 17 8 0 -1.831704 -0.000004 2.181851 18 1 0 -0.807137 1.041578 -2.223293 19 1 0 -0.807136 -1.041573 -2.223295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488098 0.000000 3 C 2.527034 1.473198 0.000000 4 C 2.875052 2.468970 1.346699 0.000000 5 C 2.468970 2.875052 2.438198 1.458311 0.000000 6 C 1.473198 2.527034 2.832872 2.438198 1.346699 7 C 1.343643 2.486408 3.780718 4.218184 3.674757 8 C 2.486408 1.343643 2.441657 3.674757 4.218184 9 H 3.499380 2.187602 1.090241 2.129653 3.441824 10 H 3.962765 3.470697 2.134091 1.089193 2.184239 11 H 3.470697 3.962765 3.393758 2.184239 1.089193 12 H 2.187602 3.499380 3.923038 3.441824 2.129653 13 H 2.137547 3.487142 4.664381 4.878503 4.044835 14 H 3.487142 2.137547 2.702862 4.044835 4.878503 15 S 3.516647 3.516647 4.359513 4.998257 4.998258 16 O 4.203839 4.203838 5.290899 6.101185 6.101186 17 O 4.215590 4.215588 4.662206 5.035327 5.035329 18 H 2.143411 2.773832 4.222618 4.921192 4.602201 19 H 2.773832 2.143411 3.453868 4.602201 4.921192 6 7 8 9 10 6 C 0.000000 7 C 2.441657 0.000000 8 C 3.780718 2.941235 0.000000 9 H 3.923038 4.658735 2.637985 0.000000 10 H 3.393758 5.305145 4.573286 2.493065 0.000000 11 H 2.134091 4.573286 5.305145 4.305553 2.458019 12 H 1.090241 2.637985 4.658735 5.013147 4.305553 13 H 2.702862 1.080045 4.021226 5.614328 5.937577 14 H 4.664381 4.021226 1.080045 2.438797 4.766134 15 S 4.359513 3.498626 3.498627 4.817550 5.851350 16 O 5.290901 3.790879 3.790878 5.670519 7.014203 17 O 4.662209 4.465767 4.465765 5.096261 5.712882 18 H 3.453867 1.081198 2.701116 4.926994 6.005119 19 H 4.222618 2.701116 1.081198 3.719157 5.562466 11 12 13 14 15 11 H 0.000000 12 H 2.493065 0.000000 13 H 4.766134 2.438797 0.000000 14 H 5.937577 5.614328 5.101177 0.000000 15 S 5.851351 4.817550 4.073632 4.073632 0.000000 16 O 7.014204 5.670522 4.323178 4.323176 1.406121 17 O 5.712884 5.096267 4.932261 4.932257 1.404713 18 H 5.562466 3.719157 1.799350 3.723464 3.435397 19 H 6.005119 4.926994 3.723464 1.799350 3.435398 16 17 18 19 16 O 0.000000 17 O 2.633213 0.000000 18 H 3.338168 4.641113 0.000000 19 H 3.338168 4.641112 2.083151 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4558112 0.5834148 0.5620525 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0576631800 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.chk" B after Tr= 0.000377 0.000000 -0.000481 Rot= 1.000000 0.000000 0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128740883721E-01 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.61D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.34D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.47D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.50D-09 Max=5.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137700 0.000004079 -0.000171660 2 6 0.000137713 -0.000004081 -0.000171681 3 6 0.000069157 0.000005951 -0.000073687 4 6 -0.000007002 -0.000003726 0.000013010 5 6 -0.000006996 0.000003728 0.000012997 6 6 0.000069157 -0.000005951 -0.000073674 7 6 0.000204352 -0.000005575 -0.000251591 8 6 0.000204341 0.000005578 -0.000251570 9 1 0.000006023 0.000000630 -0.000006857 10 1 -0.000007668 0.000000864 0.000005414 11 1 -0.000007668 -0.000000864 0.000005416 12 1 0.000006019 -0.000000631 -0.000006849 13 1 0.000017169 -0.000000387 -0.000021973 14 1 0.000017175 0.000000387 -0.000021980 15 16 -0.000374007 0.000000003 0.000646169 16 8 0.000051515 -0.000000007 0.000078889 17 8 -0.000562854 0.000000002 0.000340356 18 1 0.000022941 -0.000000017 -0.000025371 19 1 0.000022934 0.000000014 -0.000025357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646169 RMS 0.000152821 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008865146 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 = 11.96991 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.896224 0.744036 -0.956138 2 6 0 0.896223 -0.744035 -0.956140 3 6 0 1.942794 -1.416426 -0.166897 4 6 0 2.868267 -0.729156 0.529352 5 6 0 2.868267 0.729155 0.529353 6 6 0 1.942795 1.416427 -0.166894 7 6 0 -0.008337 1.470565 -1.633834 8 6 0 -0.008338 -1.470562 -1.633836 9 1 0 1.931509 -2.506561 -0.176857 10 1 0 3.641016 -1.229005 1.111881 11 1 0 3.641016 1.229002 1.111883 12 1 0 1.931510 2.506561 -0.176852 13 1 0 -0.016662 2.550518 -1.643495 14 1 0 -0.016664 -2.550514 -1.643498 15 16 0 -2.074463 0.000001 0.806566 16 8 0 -3.156150 -0.000001 -0.091873 17 8 0 -1.848004 -0.000004 2.192961 18 1 0 -0.797522 1.041328 -2.235438 19 1 0 -0.797523 -1.041324 -2.235438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488071 0.000000 3 C 2.527017 1.473203 0.000000 4 C 2.875053 2.468980 1.346700 0.000000 5 C 2.468980 2.875053 2.438192 1.458311 0.000000 6 C 1.473203 2.527017 2.832853 2.438192 1.346700 7 C 1.343631 2.486353 3.780679 4.218174 3.674768 8 C 2.486353 1.343631 2.441671 3.674768 4.218174 9 H 3.499354 2.187601 1.090239 2.129651 3.441817 10 H 3.962762 3.470705 2.134094 1.089188 2.184232 11 H 3.470705 3.962762 3.393749 2.184232 1.089188 12 H 2.187601 3.499354 3.923017 3.441817 2.129651 13 H 2.137567 3.487104 4.664382 4.878559 4.044929 14 H 3.487104 2.137567 2.702958 4.044929 4.878559 15 S 3.533510 3.533510 4.369468 5.003908 5.003907 16 O 4.209784 4.209783 5.292554 6.100097 6.100097 17 O 4.242783 4.242781 4.684584 5.053955 5.053956 18 H 2.143306 2.773607 4.222410 4.921045 4.602122 19 H 2.773607 2.143306 3.453825 4.602122 4.921045 6 7 8 9 10 6 C 0.000000 7 C 2.441671 0.000000 8 C 3.780679 2.941126 0.000000 9 H 3.923017 4.658682 2.638009 0.000000 10 H 3.393749 5.305130 4.573303 2.493072 0.000000 11 H 2.134094 4.573303 5.305130 4.305543 2.458007 12 H 1.090239 2.638009 4.658682 5.013123 4.305543 13 H 2.702958 1.080028 4.021100 5.614307 5.937634 14 H 4.664382 4.021100 1.080028 2.438923 4.766249 15 S 4.369467 3.519515 3.519515 4.826778 5.854090 16 O 5.292554 3.801176 3.801173 5.672243 7.011486 17 O 4.684586 4.493474 4.493471 5.116990 5.727872 18 H 3.453825 1.081195 2.700801 4.926752 6.004962 19 H 4.222410 2.700801 1.081195 3.719180 5.562410 11 12 13 14 15 11 H 0.000000 12 H 2.493072 0.000000 13 H 4.766249 2.438923 0.000000 14 H 5.937634 5.614307 5.101032 0.000000 15 S 5.854089 4.826777 4.091757 4.091758 0.000000 16 O 7.011487 5.672245 4.332328 4.332324 1.406143 17 O 5.727873 5.116992 4.957557 4.957553 1.404768 18 H 5.562410 3.719180 1.799386 3.723099 3.459585 19 H 6.004962 4.926752 3.723099 1.799386 3.459583 16 17 18 19 16 O 0.000000 17 O 2.632814 0.000000 18 H 3.352964 4.668897 0.000000 19 H 3.352961 4.668894 2.082652 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4488996 0.5814880 0.5592289 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7969115718 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.129399414425E-01 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.66D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.40D-05 Max=8.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.59D-06 Max=5.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.31D-07 Max=5.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.47D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=6.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130536 0.000003942 -0.000161947 2 6 0.000130521 -0.000003939 -0.000161922 3 6 0.000066398 0.000005726 -0.000070748 4 6 -0.000005172 -0.000003597 0.000009600 5 6 -0.000005177 0.000003596 0.000009611 6 6 0.000066396 -0.000005726 -0.000070759 7 6 0.000192974 -0.000005314 -0.000235981 8 6 0.000192981 0.000005311 -0.000235998 9 1 0.000005770 0.000000608 -0.000006561 10 1 -0.000007119 0.000000829 0.000004755 11 1 -0.000007119 -0.000000829 0.000004753 12 1 0.000005775 -0.000000607 -0.000006569 13 1 0.000016207 -0.000000369 -0.000020601 14 1 0.000016200 0.000000369 -0.000020594 15 16 -0.000356915 0.000000023 0.000617710 16 8 0.000058168 -0.000000007 0.000073567 17 8 -0.000543806 -0.000000016 0.000319123 18 1 0.000021687 0.000000016 -0.000023713 19 1 0.000021694 -0.000000013 -0.000023727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617710 RMS 0.000145740 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 = 0.009551704 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 = 12.21421 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.901585 0.744023 -0.962723 2 6 0 0.901584 -0.744021 -0.962724 3 6 0 1.945431 -1.416417 -0.169876 4 6 0 2.868293 -0.729156 0.529840 5 6 0 2.868293 0.729154 0.529841 6 6 0 1.945432 1.416417 -0.169875 7 6 0 -0.000607 1.470512 -1.643588 8 6 0 -0.000608 -1.470509 -1.643590 9 1 0 1.934338 -2.506549 -0.180095 10 1 0 3.638953 -1.228998 1.115126 11 1 0 3.638954 1.228996 1.115127 12 1 0 1.934341 2.506549 -0.180093 13 1 0 -0.008882 2.550447 -1.653490 14 1 0 -0.008884 -2.550444 -1.653493 15 16 0 -2.079741 0.000001 0.815800 16 8 0 -3.154969 -0.000001 -0.090395 17 8 0 -1.864550 -0.000005 2.204045 18 1 0 -0.788000 1.041087 -2.247397 19 1 0 -0.788000 -1.041082 -2.247399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488044 0.000000 3 C 2.526998 1.473207 0.000000 4 C 2.875055 2.468990 1.346701 0.000000 5 C 2.468990 2.875055 2.438187 1.458310 0.000000 6 C 1.473207 2.526998 2.832834 2.438187 1.346701 7 C 1.343620 2.486299 3.780641 4.218165 3.674778 8 C 2.486299 1.343620 2.441685 3.674778 4.218165 9 H 3.499329 2.187600 1.090237 2.129649 3.441811 10 H 3.962758 3.470713 2.134098 1.089183 2.184225 11 H 3.470713 3.962758 3.393739 2.184225 1.089183 12 H 2.187600 3.499329 3.922995 3.441811 2.129649 13 H 2.137587 3.487066 4.664382 4.878613 4.045019 14 H 3.487066 2.137587 2.703051 4.045019 4.878613 15 S 3.550354 3.550354 4.379476 5.009639 5.009639 16 O 4.215467 4.215465 5.294018 6.098856 6.098857 17 O 4.270070 4.270068 4.707194 5.072910 5.072912 18 H 2.143206 2.773390 4.222211 4.920903 4.602047 19 H 2.773390 2.143206 3.453784 4.602047 4.920902 6 7 8 9 10 6 C 0.000000 7 C 2.441685 0.000000 8 C 3.780641 2.941020 0.000000 9 H 3.922995 4.658630 2.638032 0.000000 10 H 3.393739 5.305116 4.573319 2.493079 0.000000 11 H 2.134098 4.573318 5.305116 4.305533 2.457994 12 H 1.090237 2.638032 4.658630 5.013098 4.305533 13 H 2.703051 1.080012 4.020976 5.614286 5.937688 14 H 4.664382 4.020976 1.080012 2.439045 4.766360 15 S 4.379476 3.540308 3.540310 4.836056 5.856919 16 O 5.294020 3.811143 3.811141 5.673788 7.008644 17 O 4.707198 4.521170 4.521167 5.137941 5.743232 18 H 3.453784 1.081193 2.700496 4.926518 6.004811 19 H 4.222211 2.700496 1.081193 3.719202 5.562355 11 12 13 14 15 11 H 0.000000 12 H 2.493079 0.000000 13 H 4.766360 2.439045 0.000000 14 H 5.937688 5.614286 5.100891 0.000000 15 S 5.856919 4.836056 4.109820 4.109821 0.000000 16 O 7.008646 5.673792 4.341188 4.341185 1.406167 17 O 5.743235 5.137947 4.982859 4.982854 1.404825 18 H 5.562355 3.719202 1.799422 3.722746 3.483623 19 H 6.004811 4.926518 3.722746 1.799422 3.483625 16 17 18 19 16 O 0.000000 17 O 2.632421 0.000000 18 H 3.367353 4.696612 0.000000 19 H 3.367352 4.696612 2.082169 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4421849 0.5795411 0.5564229 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5391014149 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.130025119897E-01 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.65D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.56D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.30D-07 Max=5.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.46D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.23D-09 Max=5.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000123318 0.000003791 -0.000152227 2 6 0.000123333 -0.000003792 -0.000152250 3 6 0.000063638 0.000005484 -0.000067812 4 6 -0.000003301 -0.000003442 0.000006336 5 6 -0.000003296 0.000003444 0.000006323 6 6 0.000063639 -0.000005483 -0.000067801 7 6 0.000181574 -0.000005034 -0.000220539 8 6 0.000181564 0.000005038 -0.000220519 9 1 0.000005527 0.000000583 -0.000006279 10 1 -0.000006559 0.000000792 0.000004114 11 1 -0.000006559 -0.000000792 0.000004115 12 1 0.000005523 -0.000000583 -0.000006272 13 1 0.000015230 -0.000000351 -0.000019231 14 1 0.000015236 0.000000351 -0.000019236 15 16 -0.000339999 0.000000006 0.000589264 16 8 0.000064813 -0.000000010 0.000068429 17 8 -0.000524532 0.000000002 0.000297767 18 1 0.000020428 0.000000040 -0.000022097 19 1 0.000020422 -0.000000043 -0.000022084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589264 RMS 0.000138686 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 = 0.010347892 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 = 12.45852 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.906921 0.744009 -0.969242 2 6 0 0.906920 -0.744007 -0.969243 3 6 0 1.948096 -1.416407 -0.172886 4 6 0 2.868396 -0.729155 0.530207 5 6 0 2.868396 0.729154 0.530208 6 6 0 1.948096 1.416408 -0.172884 7 6 0 0.007049 1.470460 -1.653189 8 6 0 0.007047 -1.470457 -1.653190 9 1 0 1.937195 -2.506537 -0.183361 10 1 0 3.637010 -1.228992 1.118172 11 1 0 3.637010 1.228989 1.118175 12 1 0 1.937195 2.506537 -0.183356 13 1 0 -0.001180 2.550379 -1.663319 14 1 0 -0.001182 -2.550375 -1.663322 15 16 0 -2.085011 0.000001 0.825059 16 8 0 -3.153545 -0.000002 -0.089058 17 8 0 -1.881358 -0.000004 2.215101 18 1 0 -0.778584 1.040854 -2.259156 19 1 0 -0.778585 -1.040850 -2.259156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488017 0.000000 3 C 2.526980 1.473211 0.000000 4 C 2.875056 2.468999 1.346703 0.000000 5 C 2.468999 2.875056 2.438181 1.458309 0.000000 6 C 1.473211 2.526980 2.832815 2.438181 1.346703 7 C 1.343609 2.486246 3.780604 4.218155 3.674788 8 C 2.486246 1.343609 2.441698 3.674788 4.218155 9 H 3.499304 2.187598 1.090234 2.129648 3.441804 10 H 3.962754 3.470720 2.134101 1.089177 2.184217 11 H 3.470720 3.962754 3.393729 2.184217 1.089177 12 H 2.187598 3.499304 3.922974 3.441804 2.129648 13 H 2.137606 3.487029 4.664382 4.878665 4.045107 14 H 3.487029 2.137606 2.703140 4.045107 4.878665 15 S 3.567172 3.567173 4.389540 5.015461 5.015461 16 O 4.220860 4.220859 5.295278 6.097452 6.097453 17 O 4.297452 4.297451 4.730053 5.092219 5.092220 18 H 2.143110 2.773180 4.222018 4.920766 4.601975 19 H 2.773181 2.143110 3.453745 4.601975 4.920766 6 7 8 9 10 6 C 0.000000 7 C 2.441698 0.000000 8 C 3.780604 2.940917 0.000000 9 H 3.922974 4.658580 2.638054 0.000000 10 H 3.393729 5.305101 4.573334 2.493087 0.000000 11 H 2.134101 4.573334 5.305101 4.305523 2.457981 12 H 1.090234 2.638054 4.658580 5.013074 4.305523 13 H 2.703140 1.079997 4.020857 5.614265 5.937741 14 H 4.664382 4.020857 1.079997 2.439162 4.766467 15 S 4.389539 3.560994 3.560994 4.845388 5.859852 16 O 5.295280 3.820748 3.820745 5.675142 7.005673 17 O 4.730055 4.548847 4.548844 5.159135 5.758997 18 H 3.453745 1.081192 2.700202 4.926293 6.004666 19 H 4.222018 2.700203 1.081192 3.719224 5.562304 11 12 13 14 15 11 H 0.000000 12 H 2.493087 0.000000 13 H 4.766467 2.439162 0.000000 14 H 5.937741 5.614265 5.100754 0.000000 15 S 5.859851 4.845386 4.127808 4.127808 0.000000 16 O 7.005674 5.675145 4.349729 4.349725 1.406191 17 O 5.758998 5.159137 5.008160 5.008155 1.404882 18 H 5.562304 3.719224 1.799456 3.722405 3.507493 19 H 6.004666 4.926293 3.722405 1.799456 3.507492 16 17 18 19 16 O 0.000000 17 O 2.632035 0.000000 18 H 3.381294 4.724243 0.000000 19 H 3.381290 4.724239 2.081704 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4356717 0.5775740 0.5536354 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2843583668 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.130618174546E-01 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.54D-03 Max=1.36D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.54D-06 Max=5.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.29D-07 Max=5.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.45D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.08D-09 Max=5.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000116138 0.000003626 -0.000142605 2 6 0.000116123 -0.000003624 -0.000142582 3 6 0.000060888 0.000005227 -0.000064844 4 6 -0.000001368 -0.000003290 0.000003167 5 6 -0.000001374 0.000003290 0.000003178 6 6 0.000060886 -0.000005227 -0.000064855 7 6 0.000170150 -0.000004745 -0.000205233 8 6 0.000170157 0.000004741 -0.000205248 9 1 0.000005276 0.000000556 -0.000005981 10 1 -0.000005987 0.000000754 0.000003500 11 1 -0.000005987 -0.000000754 0.000003499 12 1 0.000005280 -0.000000555 -0.000005988 13 1 0.000014270 -0.000000331 -0.000017894 14 1 0.000014264 0.000000331 -0.000017888 15 16 -0.000323339 0.000000031 0.000560893 16 8 0.000071422 -0.000000011 0.000063545 17 8 -0.000505094 -0.000000021 0.000276312 18 1 0.000019144 0.000000064 -0.000020483 19 1 0.000019150 -0.000000061 -0.000020495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560893 RMS 0.000131682 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 17 Maximum DWI gradient std dev = 0.011280406 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 = 12.70282 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.912226 0.743996 -0.975688 2 6 0 0.912225 -0.743994 -0.975689 3 6 0 1.950791 -1.416398 -0.175927 4 6 0 2.868586 -0.729155 0.530444 5 6 0 2.868587 0.729153 0.530444 6 6 0 1.950792 1.416398 -0.175926 7 6 0 0.014619 1.470411 -1.662623 8 6 0 0.014618 -1.470407 -1.662625 9 1 0 1.940078 -2.506525 -0.186650 10 1 0 3.635200 -1.228986 1.121008 11 1 0 3.635201 1.228983 1.121009 12 1 0 1.940080 2.506525 -0.186648 13 1 0 0.006433 2.550313 -1.672969 14 1 0 0.006431 -2.550309 -1.672972 15 16 0 -2.090272 0.000002 0.834342 16 8 0 -3.151857 -0.000002 -0.087873 17 8 0 -1.898445 -0.000006 2.226123 18 1 0 -0.769294 1.040630 -2.270688 19 1 0 -0.769294 -1.040625 -2.270690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487990 0.000000 3 C 2.526962 1.473216 0.000000 4 C 2.875057 2.469008 1.346704 0.000000 5 C 2.469008 2.875057 2.438176 1.458308 0.000000 6 C 1.473216 2.526962 2.832796 2.438176 1.346704 7 C 1.343598 2.486195 3.780567 4.218146 3.674798 8 C 2.486195 1.343598 2.441711 3.674798 4.218146 9 H 3.499278 2.187596 1.090232 2.129647 3.441797 10 H 3.962749 3.470727 2.134104 1.089171 2.184209 11 H 3.470727 3.962749 3.393718 2.184209 1.089171 12 H 2.187596 3.499278 3.922953 3.441797 2.129647 13 H 2.137625 3.486992 4.664382 4.878714 4.045192 14 H 3.486992 2.137625 2.703226 4.045192 4.878714 15 S 3.583955 3.583955 4.399662 5.021384 5.021384 16 O 4.225934 4.225932 5.296314 6.095876 6.095878 17 O 4.324929 4.324927 4.753171 5.111905 5.111907 18 H 2.143018 2.772979 4.221833 4.920635 4.601906 19 H 2.772979 2.143018 3.453708 4.601906 4.920635 6 7 8 9 10 6 C 0.000000 7 C 2.441711 0.000000 8 C 3.780567 2.940818 0.000000 9 H 3.922953 4.658530 2.638075 0.000000 10 H 3.393718 5.305087 4.573348 2.493094 0.000000 11 H 2.134104 4.573348 5.305087 4.305512 2.457969 12 H 1.090232 2.638074 4.658530 5.013050 4.305512 13 H 2.703226 1.079983 4.020741 5.614244 5.937790 14 H 4.664382 4.020741 1.079983 2.439274 4.766570 15 S 4.399662 3.581550 3.581552 4.854773 5.862902 16 O 5.296317 3.829950 3.829947 5.676285 7.002566 17 O 4.753175 4.576493 4.576490 5.180577 5.775197 18 H 3.453708 1.081191 2.699920 4.926075 6.004526 19 H 4.221833 2.699920 1.081191 3.719245 5.562254 11 12 13 14 15 11 H 0.000000 12 H 2.493094 0.000000 13 H 4.766570 2.439274 0.000000 14 H 5.937790 5.614244 5.100622 0.000000 15 S 5.862902 4.854773 4.145704 4.145706 0.000000 16 O 7.002568 5.676289 4.357915 4.357911 1.406216 17 O 5.775200 5.180583 5.033448 5.033443 1.404939 18 H 5.562254 3.719245 1.799489 3.722077 3.531162 19 H 6.004526 4.926075 3.722077 1.799489 3.531164 16 17 18 19 16 O 0.000000 17 O 2.631657 0.000000 18 H 3.394731 4.751760 0.000000 19 H 3.394730 4.751758 2.081255 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4293661 0.5755866 0.5508673 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0328221179 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.131178864461E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.28D-07 Max=5.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.44D-08 Max=2.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.89D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108965 0.000003451 -0.000133032 2 6 0.000108979 -0.000003452 -0.000133054 3 6 0.000058150 0.000004949 -0.000061895 4 6 0.000000605 -0.000003106 0.000000159 5 6 0.000000609 0.000003107 0.000000149 6 6 0.000058152 -0.000004948 -0.000061885 7 6 0.000158783 -0.000004435 -0.000190180 8 6 0.000158774 0.000004438 -0.000190161 9 1 0.000005038 0.000000529 -0.000005700 10 1 -0.000005403 0.000000711 0.000002907 11 1 -0.000005402 -0.000000711 0.000002908 12 1 0.000005034 -0.000000529 -0.000005693 13 1 0.000013299 -0.000000310 -0.000016561 14 1 0.000013304 0.000000311 -0.000016566 15 16 -0.000307013 0.000000007 0.000532684 16 8 0.000077956 -0.000000006 0.000058982 17 8 -0.000485557 -0.000000003 0.000254777 18 1 0.000017866 0.000000078 -0.000018926 19 1 0.000017860 -0.000000081 -0.000018914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532684 RMS 0.000124756 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.012375972 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 = 12.94712 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.917495 0.743982 -0.982053 2 6 0 0.917495 -0.743980 -0.982054 3 6 0 1.953521 -1.416389 -0.179002 4 6 0 2.868876 -0.729154 0.530539 5 6 0 2.868876 0.729153 0.530541 6 6 0 1.953521 1.416389 -0.179000 7 6 0 0.022092 1.470363 -1.671876 8 6 0 0.022090 -1.470359 -1.671877 9 1 0 1.942995 -2.506513 -0.189969 10 1 0 3.633545 -1.228979 1.123613 11 1 0 3.633546 1.228977 1.123616 12 1 0 1.942995 2.506513 -0.189964 13 1 0 0.013945 2.550249 -1.682425 14 1 0 0.013943 -2.550246 -1.682427 15 16 0 -2.095523 0.000002 0.843650 16 8 0 -3.149882 -0.000002 -0.086856 17 8 0 -1.915830 -0.000005 2.237107 18 1 0 -0.760147 1.040414 -2.281974 19 1 0 -0.760149 -1.040409 -2.281974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487963 0.000000 3 C 2.526943 1.473220 0.000000 4 C 2.875057 2.469017 1.346705 0.000000 5 C 2.469017 2.875057 2.438170 1.458307 0.000000 6 C 1.473220 2.526943 2.832778 2.438170 1.346705 7 C 1.343589 2.486145 3.780532 4.218137 3.674807 8 C 2.486145 1.343589 2.441723 3.674807 4.218137 9 H 3.499252 2.187594 1.090230 2.129646 3.441791 10 H 3.962744 3.470733 2.134107 1.089165 2.184201 11 H 3.470733 3.962744 3.393708 2.184201 1.089165 12 H 2.187594 3.499252 3.922931 3.441791 2.129646 13 H 2.137644 3.486957 4.664381 4.878762 4.045273 14 H 3.486957 2.137644 2.703309 4.045273 4.878762 15 S 3.600691 3.600692 4.409846 5.027421 5.027421 16 O 4.230656 4.230655 5.297109 6.094119 6.094120 17 O 4.352498 4.352497 4.776568 5.132002 5.132003 18 H 2.142930 2.772785 4.221654 4.920509 4.601840 19 H 2.772785 2.142930 3.453673 4.601840 4.920509 6 7 8 9 10 6 C 0.000000 7 C 2.441723 0.000000 8 C 3.780532 2.940722 0.000000 9 H 3.922931 4.658482 2.638094 0.000000 10 H 3.393708 5.305073 4.573361 2.493101 0.000000 11 H 2.134107 4.573362 5.305073 4.305502 2.457956 12 H 1.090230 2.638094 4.658482 5.013026 4.305502 13 H 2.703309 1.079968 4.020630 5.614223 5.937838 14 H 4.664381 4.020630 1.079968 2.439382 4.766669 15 S 4.409844 3.601961 3.601961 4.864217 5.866089 16 O 5.297111 3.838708 3.838704 5.677202 6.999322 17 O 4.776571 4.604092 4.604088 5.202289 5.791875 18 H 3.453673 1.081191 2.699648 4.925866 6.004391 19 H 4.221654 2.699648 1.081191 3.719265 5.562206 11 12 13 14 15 11 H 0.000000 12 H 2.493101 0.000000 13 H 4.766669 2.439382 0.000000 14 H 5.937838 5.614223 5.100494 0.000000 15 S 5.866088 4.864215 4.163492 4.163493 0.000000 16 O 6.999323 5.677205 4.365710 4.365705 1.406241 17 O 5.791877 5.202292 5.058711 5.058705 1.404995 18 H 5.562206 3.719265 1.799522 3.721761 3.554604 19 H 6.004391 4.925866 3.721761 1.799522 3.554603 16 17 18 19 16 O 0.000000 17 O 2.631289 0.000000 18 H 3.407616 4.779139 0.000000 19 H 3.407612 4.779135 2.080823 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4232751 0.5735788 0.5481195 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7846525264 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.131707594296E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.56D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.76D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.49D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.27D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.43D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.19D-09 Max=5.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101873 0.000003254 -0.000123627 2 6 0.000101858 -0.000003252 -0.000123604 3 6 0.000055470 0.000004650 -0.000058925 4 6 0.000002625 -0.000002927 -0.000002737 5 6 0.000002619 0.000002926 -0.000002726 6 6 0.000055471 -0.000004650 -0.000058937 7 6 0.000147482 -0.000004126 -0.000175365 8 6 0.000147487 0.000004123 -0.000175379 9 1 0.000004793 0.000000497 -0.000005401 10 1 -0.000004809 0.000000666 0.000002346 11 1 -0.000004809 -0.000000667 0.000002344 12 1 0.000004796 -0.000000497 -0.000005408 13 1 0.000012358 -0.000000289 -0.000015273 14 1 0.000012351 0.000000289 -0.000015268 15 16 -0.000291098 0.000000029 0.000504676 16 8 0.000084364 -0.000000010 0.000054802 17 8 -0.000465981 -0.000000020 0.000233240 18 1 0.000016571 0.000000099 -0.000017373 19 1 0.000016577 -0.000000095 -0.000017384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504676 RMS 0.000117932 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.013656856 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 = 13.19142 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.922722 0.743969 -0.988328 2 6 0 0.922722 -0.743967 -0.988329 3 6 0 1.956288 -1.416379 -0.182110 4 6 0 2.869278 -0.729153 0.530484 5 6 0 2.869278 0.729152 0.530484 6 6 0 1.956290 1.416379 -0.182109 7 6 0 0.029453 1.470317 -1.680927 8 6 0 0.029452 -1.470314 -1.680928 9 1 0 1.945944 -2.506501 -0.193313 10 1 0 3.632065 -1.228973 1.125971 11 1 0 3.632066 1.228970 1.125972 12 1 0 1.945947 2.506501 -0.193311 13 1 0 0.021343 2.550188 -1.691668 14 1 0 0.021340 -2.550185 -1.691671 15 16 0 -2.100764 0.000003 0.852979 16 8 0 -3.147599 -0.000003 -0.086020 17 8 0 -1.933532 -0.000007 2.248043 18 1 0 -0.751169 1.040207 -2.292982 19 1 0 -0.751169 -1.040202 -2.292984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487936 0.000000 3 C 2.526925 1.473223 0.000000 4 C 2.875057 2.469026 1.346707 0.000000 5 C 2.469026 2.875057 2.438164 1.458305 0.000000 6 C 1.473223 2.526925 2.832759 2.438164 1.346707 7 C 1.343579 2.486097 3.780498 4.218129 3.674816 8 C 2.486097 1.343579 2.441734 3.674816 4.218129 9 H 3.499226 2.187592 1.090228 2.129645 3.441784 10 H 3.962738 3.470739 2.134109 1.089159 2.184193 11 H 3.470739 3.962738 3.393697 2.184193 1.089159 12 H 2.187592 3.499226 3.922910 3.441784 2.129645 13 H 2.137662 3.486922 4.664380 4.878808 4.045352 14 H 3.486922 2.137662 2.703389 4.045352 4.878809 15 S 3.617370 3.617371 4.420093 5.033586 5.033585 16 O 4.234993 4.234992 5.297643 6.092170 6.092172 17 O 4.380159 4.380156 4.800256 5.152538 5.152541 18 H 2.142846 2.772599 4.221483 4.920389 4.601777 19 H 2.772599 2.142846 3.453639 4.601777 4.920389 6 7 8 9 10 6 C 0.000000 7 C 2.441734 0.000000 8 C 3.780498 2.940631 0.000000 9 H 3.922910 4.658435 2.638111 0.000000 10 H 3.393697 5.305059 4.573374 2.493108 0.000000 11 H 2.134109 4.573374 5.305059 4.305492 2.457943 12 H 1.090228 2.638111 4.658435 5.013002 4.305492 13 H 2.703389 1.079955 4.020524 5.614202 5.937883 14 H 4.664380 4.020524 1.079955 2.439485 4.766764 15 S 4.420092 3.622199 3.622200 4.873719 5.869432 16 O 5.297646 3.846976 3.846972 5.677872 6.995936 17 O 4.800261 4.631627 4.631623 5.224277 5.809068 18 H 3.453639 1.081192 2.699387 4.925664 6.004261 19 H 4.221483 2.699387 1.081192 3.719284 5.562160 11 12 13 14 15 11 H 0.000000 12 H 2.493108 0.000000 13 H 4.766764 2.439485 0.000000 14 H 5.937883 5.614202 5.100372 0.000000 15 S 5.869431 4.873718 4.181149 4.181151 0.000000 16 O 6.995938 5.677877 4.373073 4.373067 1.406266 17 O 5.809072 5.224285 5.083931 5.083924 1.405052 18 H 5.562160 3.719284 1.799554 3.721459 3.577779 19 H 6.004261 4.925664 3.721459 1.799554 3.577781 16 17 18 19 16 O 0.000000 17 O 2.630933 0.000000 18 H 3.419883 4.806344 0.000000 19 H 3.419881 4.806342 2.080409 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4174069 0.5715502 0.5453930 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5400272139 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.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) = -0.132204890816E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.47D-06 Max=4.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.26D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.42D-08 Max=2.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.54D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094850 0.000003045 -0.000114339 2 6 0.000094861 -0.000003045 -0.000114358 3 6 0.000052830 0.000004333 -0.000055994 4 6 0.000004679 -0.000002732 -0.000005464 5 6 0.000004685 0.000002734 -0.000005475 6 6 0.000052832 -0.000004333 -0.000055985 7 6 0.000136328 -0.000003797 -0.000160892 8 6 0.000136317 0.000003800 -0.000160873 9 1 0.000004562 0.000000463 -0.000005121 10 1 -0.000004205 0.000000620 0.000001810 11 1 -0.000004205 -0.000000619 0.000001812 12 1 0.000004558 -0.000000464 -0.000005115 13 1 0.000011412 -0.000000267 -0.000014001 14 1 0.000011418 0.000000267 -0.000014005 15 16 -0.000275690 0.000000009 0.000476979 16 8 0.000090626 -0.000000010 0.000051075 17 8 -0.000446433 -0.000000001 0.000211704 18 1 0.000015291 0.000000105 -0.000015886 19 1 0.000015285 -0.000000109 -0.000015875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476979 RMS 0.000111241 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.015170344 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.43572 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.927901 0.743956 -0.994501 2 6 0 0.927900 -0.743954 -0.994502 3 6 0 1.959100 -1.416370 -0.185254 4 6 0 2.869808 -0.729152 0.530263 5 6 0 2.869809 0.729151 0.530264 6 6 0 1.959100 1.416370 -0.185252 7 6 0 0.036686 1.470274 -1.689757 8 6 0 0.036684 -1.470271 -1.689758 9 1 0 1.948936 -2.506488 -0.196688 10 1 0 3.630785 -1.228966 1.128055 11 1 0 3.630785 1.228964 1.128058 12 1 0 1.948936 2.506489 -0.196684 13 1 0 0.028610 2.550130 -1.700681 14 1 0 0.028608 -2.550126 -1.700683 15 16 0 -2.105993 0.000003 0.862328 16 8 0 -3.144982 -0.000003 -0.085382 17 8 0 -1.951572 -0.000006 2.258924 18 1 0 -0.742379 1.040008 -2.303685 19 1 0 -0.742382 -1.040003 -2.303685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487909 0.000000 3 C 2.526907 1.473227 0.000000 4 C 2.875058 2.469035 1.346708 0.000000 5 C 2.469035 2.875058 2.438158 1.458303 0.000000 6 C 1.473227 2.526907 2.832740 2.438158 1.346708 7 C 1.343571 2.486050 3.780465 4.218121 3.674825 8 C 2.486050 1.343571 2.441745 3.674825 4.218121 9 H 3.499201 2.187590 1.090226 2.129645 3.441777 10 H 3.962732 3.470745 2.134111 1.089153 2.184184 11 H 3.470745 3.962732 3.393686 2.184184 1.089153 12 H 2.187590 3.499201 3.922888 3.441777 2.129645 13 H 2.137681 3.486889 4.664378 4.878853 4.045428 14 H 3.486889 2.137681 2.703466 4.045428 4.878853 15 S 3.633977 3.633978 4.430408 5.039894 5.039893 16 O 4.238909 4.238907 5.297898 6.090023 6.090024 17 O 4.407904 4.407902 4.824256 5.173551 5.173553 18 H 2.142766 2.772420 4.221319 4.920273 4.601717 19 H 2.772420 2.142766 3.453607 4.601717 4.920273 6 7 8 9 10 6 C 0.000000 7 C 2.441745 0.000000 8 C 3.780465 2.940544 0.000000 9 H 3.922888 4.658389 2.638126 0.000000 10 H 3.393686 5.305045 4.573385 2.493115 0.000000 11 H 2.134111 4.573385 5.305045 4.305481 2.457930 12 H 1.090226 2.638126 4.658389 5.012977 4.305481 13 H 2.703466 1.079941 4.020423 5.614181 5.937927 14 H 4.664378 4.020423 1.079941 2.439583 4.766854 15 S 4.430406 3.642239 3.642240 4.883284 5.872954 16 O 5.297900 3.854705 3.854700 5.678279 6.992410 17 O 4.824259 4.659075 4.659070 5.246565 5.826827 18 H 3.453607 1.081194 2.699138 4.925470 6.004136 19 H 4.221319 2.699138 1.081194 3.719301 5.562116 11 12 13 14 15 11 H 0.000000 12 H 2.493115 0.000000 13 H 4.766855 2.439583 0.000000 14 H 5.937927 5.614181 5.100256 0.000000 15 S 5.872953 4.883280 4.198653 4.198655 0.000000 16 O 6.992411 5.678283 4.379961 4.379954 1.406291 17 O 5.826829 5.246570 5.109089 5.109081 1.405107 18 H 5.562116 3.719302 1.799585 3.721169 3.600652 19 H 6.004136 4.925470 3.721169 1.799585 3.600651 16 17 18 19 16 O 0.000000 17 O 2.630589 0.000000 18 H 3.431471 4.833341 0.000000 19 H 3.431466 4.833336 2.080011 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4117714 0.5695007 0.5426891 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.2991505884 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.chk" B after Tr= 0.000370 0.000000 -0.000453 Rot= 1.000000 0.000000 0.000044 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132671402905E-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=6.58D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.44D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.41D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.68D-09 Max=5.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000088002 0.000002815 -0.000105279 2 6 0.000087990 -0.000002814 -0.000105258 3 6 0.000050248 0.000003991 -0.000053092 4 6 0.000006781 -0.000002511 -0.000008050 5 6 0.000006775 0.000002512 -0.000008040 6 6 0.000050246 -0.000003991 -0.000053102 7 6 0.000125315 -0.000003463 -0.000146742 8 6 0.000125320 0.000003458 -0.000146753 9 1 0.000004328 0.000000429 -0.000004829 10 1 -0.000003595 0.000000568 0.000001313 11 1 -0.000003595 -0.000000568 0.000001311 12 1 0.000004330 -0.000000429 -0.000004834 13 1 0.000010496 -0.000000243 -0.000012771 14 1 0.000010491 0.000000243 -0.000012767 15 16 -0.000260879 0.000000029 0.000449683 16 8 0.000096707 -0.000000010 0.000047862 17 8 -0.000426973 -0.000000020 0.000190203 18 1 0.000014005 0.000000115 -0.000014423 19 1 0.000014010 -0.000000111 -0.000014432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449683 RMS 0.000104713 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.016958481 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.68001 # 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 0.933023 0.743942 -1.000560 2 6 0 0.933022 -0.743941 -1.000560 3 6 0 1.961959 -1.416360 -0.188434 4 6 0 2.870484 -0.729151 0.529863 5 6 0 2.870485 0.729150 0.529864 6 6 0 1.961960 1.416360 -0.188433 7 6 0 0.043774 1.470233 -1.698340 8 6 0 0.043772 -1.470230 -1.698342 9 1 0 1.951970 -2.506476 -0.200090 10 1 0 3.629730 -1.228959 1.129846 11 1 0 3.629731 1.228957 1.129847 12 1 0 1.951972 2.506476 -0.200089 13 1 0 0.035729 2.550074 -1.709437 14 1 0 0.035727 -2.550071 -1.709439 15 16 0 -2.111210 0.000004 0.871692 16 8 0 -3.142007 -0.000004 -0.084958 17 8 0 -1.969971 -0.000008 2.269738 18 1 0 -0.733812 1.039817 -2.314043 19 1 0 -0.733812 -1.039813 -2.314044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487883 0.000000 3 C 2.526888 1.473230 0.000000 4 C 2.875058 2.469043 1.346709 0.000000 5 C 2.469043 2.875058 2.438152 1.458301 0.000000 6 C 1.473230 2.526888 2.832721 2.438152 1.346709 7 C 1.343563 2.486006 3.780433 4.218113 3.674833 8 C 2.486006 1.343563 2.441754 3.674833 4.218113 9 H 3.499175 2.187587 1.090224 2.129645 3.441770 10 H 3.962726 3.470750 2.134114 1.089147 2.184176 11 H 3.470750 3.962726 3.393675 2.184176 1.089147 12 H 2.187587 3.499175 3.922867 3.441770 2.129645 13 H 2.137698 3.486857 4.664377 4.878895 4.045500 14 H 3.486857 2.137698 2.703539 4.045500 4.878895 15 S 3.650496 3.650497 4.440794 5.046364 5.046363 16 O 4.242364 4.242362 5.297853 6.087669 6.087671 17 O 4.435727 4.435724 4.848580 5.195076 5.195078 18 H 2.142689 2.772249 4.221161 4.920163 4.601660 19 H 2.772249 2.142689 3.453576 4.601660 4.920163 6 7 8 9 10 6 C 0.000000 7 C 2.441754 0.000000 8 C 3.780433 2.940463 0.000000 9 H 3.922867 4.658345 2.638140 0.000000 10 H 3.393675 5.305031 4.573396 2.493122 0.000000 11 H 2.134114 4.573396 5.305031 4.305471 2.457916 12 H 1.090224 2.638139 4.658345 5.012953 4.305471 13 H 2.703539 1.079928 4.020327 5.614161 5.937968 14 H 4.664377 4.020327 1.079928 2.439676 4.766941 15 S 4.440793 3.662048 3.662050 4.892912 5.876681 16 O 5.297856 3.861839 3.861834 5.678403 6.988741 17 O 4.848585 4.686407 4.686402 5.269160 5.845196 18 H 3.453576 1.081197 2.698900 4.925283 6.004016 19 H 4.221161 2.698900 1.081197 3.719318 5.562073 11 12 13 14 15 11 H 0.000000 12 H 2.493122 0.000000 13 H 4.766941 2.439676 0.000000 14 H 5.937968 5.614161 5.100145 0.000000 15 S 5.876680 4.892910 4.215973 4.215976 0.000000 16 O 6.988744 5.678409 4.386324 4.386317 1.406315 17 O 5.845200 5.269169 5.134158 5.134149 1.405162 18 H 5.562073 3.719318 1.799616 3.720892 3.623168 19 H 6.004016 4.925283 3.720892 1.799616 3.623169 16 17 18 19 16 O 0.000000 17 O 2.630259 0.000000 18 H 3.442304 4.860079 0.000000 19 H 3.442301 4.860076 2.079630 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4063802 0.5674298 0.5400089 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0622560079 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.chk" B after Tr= 0.000369 0.000000 -0.000447 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133107899917E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.42D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.57D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.54D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.74D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081278 0.000002569 -0.000096398 2 6 0.000081285 -0.000002570 -0.000096410 3 6 0.000047732 0.000003631 -0.000050225 4 6 0.000008902 -0.000002284 -0.000010466 5 6 0.000008907 0.000002285 -0.000010476 6 6 0.000047738 -0.000003630 -0.000050223 7 6 0.000114533 -0.000003112 -0.000133023 8 6 0.000114528 0.000003116 -0.000133012 9 1 0.000004112 0.000000391 -0.000004562 10 1 -0.000002977 0.000000514 0.000000842 11 1 -0.000002976 -0.000000514 0.000000842 12 1 0.000004112 -0.000000391 -0.000004559 13 1 0.000009590 -0.000000219 -0.000011572 14 1 0.000009593 0.000000219 -0.000011574 15 16 -0.000246741 0.000000018 0.000422861 16 8 0.000102577 -0.000000008 0.000045226 17 8 -0.000407669 -0.000000011 0.000168772 18 1 0.000012739 0.000000110 -0.000013024 19 1 0.000012738 -0.000000113 -0.000013019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422861 RMS 0.000098375 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 = 0.019079937 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 = 13.92431 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.938080 0.743929 -1.006489 2 6 0 0.938079 -0.743927 -1.006490 3 6 0 1.964874 -1.416351 -0.191653 4 6 0 2.871327 -0.729150 0.529269 5 6 0 2.871327 0.729149 0.529269 6 6 0 1.964875 1.416351 -0.191651 7 6 0 0.050695 1.470195 -1.706650 8 6 0 0.050693 -1.470191 -1.706651 9 1 0 1.955055 -2.506464 -0.203526 10 1 0 3.628934 -1.228953 1.131310 11 1 0 3.628935 1.228950 1.131312 12 1 0 1.955057 2.506464 -0.203523 13 1 0 0.042680 2.550022 -1.717909 14 1 0 0.042677 -2.550018 -1.717910 15 16 0 -2.116414 0.000004 0.881065 16 8 0 -3.138648 -0.000004 -0.084765 17 8 0 -1.988750 -0.000008 2.280469 18 1 0 -0.725494 1.039635 -2.324017 19 1 0 -0.725496 -1.039631 -2.324017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487857 0.000000 3 C 2.526870 1.473234 0.000000 4 C 2.875058 2.469052 1.346711 0.000000 5 C 2.469052 2.875058 2.438146 1.458299 0.000000 6 C 1.473234 2.526870 2.832702 2.438146 1.346711 7 C 1.343555 2.485963 3.780402 4.218105 3.674840 8 C 2.485963 1.343555 2.441762 3.674840 4.218105 9 H 3.499149 2.187584 1.090222 2.129644 3.441763 10 H 3.962720 3.470755 2.134115 1.089140 2.184167 11 H 3.470755 3.962720 3.393664 2.184167 1.089140 12 H 2.187584 3.499149 3.922845 3.441763 2.129644 13 H 2.137716 3.486827 4.664375 4.878936 4.045570 14 H 3.486827 2.137716 2.703610 4.045570 4.878936 15 S 3.666909 3.666910 4.451258 5.053017 5.053017 16 O 4.245318 4.245316 5.297490 6.085104 6.085105 17 O 4.463617 4.463614 4.873249 5.217154 5.217156 18 H 2.142616 2.772085 4.221010 4.920057 4.601605 19 H 2.772085 2.142616 3.453547 4.601605 4.920057 6 7 8 9 10 6 C 0.000000 7 C 2.441762 0.000000 8 C 3.780402 2.940386 0.000000 9 H 3.922845 4.658303 2.638151 0.000000 10 H 3.393664 5.305018 4.573405 2.493129 0.000000 11 H 2.134115 4.573405 5.305018 4.305460 2.457903 12 H 1.090222 2.638151 4.658303 5.012928 4.305460 13 H 2.703610 1.079915 4.020237 5.614141 5.938006 14 H 4.664375 4.020237 1.079915 2.439764 4.767024 15 S 4.451256 3.681589 3.681590 4.902610 5.880645 16 O 5.297493 3.868321 3.868315 5.678227 6.984936 17 O 4.873254 4.713592 4.713586 5.292084 5.864235 18 H 3.453547 1.081200 2.698674 4.925104 6.003901 19 H 4.221010 2.698674 1.081200 3.719333 5.562032 11 12 13 14 15 11 H 0.000000 12 H 2.493129 0.000000 13 H 4.767024 2.439764 0.000000 14 H 5.938006 5.614141 5.100040 0.000000 15 S 5.880644 4.902607 4.233077 4.233080 0.000000 16 O 6.984938 5.678232 4.392111 4.392103 1.406339 17 O 5.864238 5.292092 5.159107 5.159098 1.405215 18 H 5.562032 3.719333 1.799646 3.720627 3.645277 19 H 6.003901 4.925104 3.720627 1.799646 3.645277 16 17 18 19 16 O 0.000000 17 O 2.629943 0.000000 18 H 3.452305 4.886509 0.000000 19 H 3.452300 4.886504 2.079266 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4012470 0.5653371 0.5373539 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8296111030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.chk" B after Tr= 0.000367 0.000000 -0.000440 Rot= 1.000000 0.000000 0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133515266878E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.60D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.24D-07 Max=6.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.64D-08 Max=2.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.77D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074759 0.000002307 -0.000087784 2 6 0.000074757 -0.000002306 -0.000087777 3 6 0.000045323 0.000003248 -0.000047443 4 6 0.000011051 -0.000002043 -0.000012722 5 6 0.000011050 0.000002044 -0.000012720 6 6 0.000045323 -0.000003248 -0.000047446 7 6 0.000104000 -0.000002758 -0.000119731 8 6 0.000103996 0.000002756 -0.000119730 9 1 0.000003897 0.000000352 -0.000004283 10 1 -0.000002358 0.000000456 0.000000412 11 1 -0.000002358 -0.000000456 0.000000412 12 1 0.000003897 -0.000000352 -0.000004284 13 1 0.000008710 -0.000000194 -0.000010410 14 1 0.000008709 0.000000194 -0.000010409 15 16 -0.000233357 0.000000020 0.000396598 16 8 0.000108206 -0.000000008 0.000043233 17 8 -0.000388577 -0.000000013 0.000147425 18 1 0.000011487 0.000000110 -0.000011670 19 1 0.000011487 -0.000000108 -0.000011671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396598 RMS 0.000092258 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 155 Maximum DWI gradient std dev = 0.021601806 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 = 14.16860 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.943064 0.743917 -1.012273 2 6 0 0.943063 -0.743915 -1.012273 3 6 0 1.967851 -1.416341 -0.194911 4 6 0 2.872357 -0.729149 0.528462 5 6 0 2.872358 0.729148 0.528462 6 6 0 1.967852 1.416341 -0.194910 7 6 0 0.057427 1.470159 -1.714653 8 6 0 0.057425 -1.470156 -1.714654 9 1 0 1.958198 -2.506451 -0.206993 10 1 0 3.628431 -1.228946 1.132421 11 1 0 3.628432 1.228943 1.132422 12 1 0 1.958200 2.506452 -0.206991 13 1 0 0.049438 2.549972 -1.726066 14 1 0 0.049435 -2.549969 -1.726067 15 16 0 -2.121606 0.000005 0.890440 16 8 0 -3.134878 -0.000005 -0.084822 17 8 0 -2.007933 -0.000009 2.291102 18 1 0 -0.717465 1.039461 -2.333559 19 1 0 -0.717467 -1.039457 -2.333559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526852 1.473237 0.000000 4 C 2.875058 2.469060 1.346712 0.000000 5 C 2.469060 2.875058 2.438139 1.458296 0.000000 6 C 1.473237 2.526852 2.832682 2.438139 1.346712 7 C 1.343547 2.485923 3.780373 4.218098 3.674847 8 C 2.485923 1.343547 2.441770 3.674847 4.218098 9 H 3.499123 2.187581 1.090220 2.129644 3.441756 10 H 3.962713 3.470759 2.134117 1.089133 2.184157 11 H 3.470759 3.962713 3.393652 2.184157 1.089133 12 H 2.187581 3.499123 3.922823 3.441756 2.129644 13 H 2.137734 3.486797 4.664374 4.878975 4.045637 14 H 3.486797 2.137734 2.703677 4.045637 4.878975 15 S 3.683194 3.683196 4.461802 5.059877 5.059876 16 O 4.247729 4.247726 5.296789 6.082322 6.082324 17 O 4.491558 4.491555 4.898277 5.239826 5.239829 18 H 2.142546 2.771927 4.220865 4.919957 4.601553 19 H 2.771927 2.142546 3.453519 4.601553 4.919957 6 7 8 9 10 6 C 0.000000 7 C 2.441770 0.000000 8 C 3.780373 2.940315 0.000000 9 H 3.922823 4.658262 2.638160 0.000000 10 H 3.393652 5.305004 4.573412 2.493136 0.000000 11 H 2.134117 4.573412 5.305004 4.305449 2.457889 12 H 1.090220 2.638160 4.658262 5.012903 4.305449 13 H 2.703677 1.079903 4.020152 5.614122 5.938043 14 H 4.664374 4.020152 1.079903 2.439848 4.767103 15 S 4.461800 3.700817 3.700819 4.912380 5.884879 16 O 5.296793 3.874086 3.874080 5.677731 6.980998 17 O 4.898283 4.740588 4.740582 5.315348 5.883998 18 H 3.453519 1.081205 2.698458 4.924932 6.003791 19 H 4.220865 2.698458 1.081205 3.719347 5.561992 11 12 13 14 15 11 H 0.000000 12 H 2.493136 0.000000 13 H 4.767103 2.439848 0.000000 14 H 5.938043 5.614122 5.099941 0.000000 15 S 5.884878 4.912377 4.249925 4.249928 0.000000 16 O 6.981000 5.677737 4.397264 4.397255 1.406363 17 O 5.884002 5.315357 5.183899 5.183889 1.405267 18 H 5.561992 3.719347 1.799676 3.720375 3.666913 19 H 6.003791 4.924932 3.720375 1.799676 3.666914 16 17 18 19 16 O 0.000000 17 O 2.629642 0.000000 18 H 3.461386 4.912565 0.000000 19 H 3.461381 4.912560 2.078918 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963874 0.5632222 0.5347259 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6015216609 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Chelotropic\Chelotropic_IRC.chk" B after Tr= 0.000364 0.000000 -0.000431 Rot= 1.000000 0.000000 0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133894499347E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.58D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.00D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.37D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.23D-07 Max=6.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.72D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.77D-09 Max=5.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068451 0.000002024 -0.000079434 2 6 0.000068451 -0.000002022 -0.000079435 3 6 0.000043005 0.000002847 -0.000044718 4 6 0.000013213 -0.000001787 -0.000014810 5 6 0.000013215 0.000001788 -0.000014814 6 6 0.000043005 -0.000002847 -0.000044717 7 6 0.000093755 -0.000002392 -0.000106917 8 6 0.000093751 0.000002393 -0.000106911 9 1 0.000003693 0.000000311 -0.000004017 10 1 -0.000001739 0.000000396 0.000000014 11 1 -0.000001739 -0.000000396 0.000000015 12 1 0.000003693 -0.000000311 -0.000004017 13 1 0.000007856 -0.000000168 -0.000009292 14 1 0.000007857 0.000000168 -0.000009292 15 16 -0.000220803 0.000000021 0.000370968 16 8 0.000113573 -0.000000009 0.000041929 17 8 -0.000369750 -0.000000013 0.000126195 18 1 0.000010256 0.000000100 -0.000010374 19 1 0.000010255 -0.000000101 -0.000010373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370968 RMS 0.000086391 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 167 Maximum DWI gradient std dev = 0.024599672 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 = 14.41289 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001496 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.004002 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01739 -14.41289 2 -0.01735 -14.16860 3 -0.01731 -13.92431 4 -0.01727 -13.68001 5 -0.01722 -13.43572 6 -0.01717 -13.19142 7 -0.01712 -12.94712 8 -0.01706 -12.70282 9 -0.01700 -12.45852 10 -0.01694 -12.21421 11 -0.01688 -11.96991 12 -0.01681 -11.72561 13 -0.01673 -11.48131 14 -0.01666 -11.23700 15 -0.01658 -10.99270 16 -0.01650 -10.74839 17 -0.01641 -10.50409 18 -0.01632 -10.25978 19 -0.01623 -10.01548 20 -0.01614 -9.77117 21 -0.01604 -9.52687 22 -0.01593 -9.28256 23 -0.01583 -9.03826 24 -0.01572 -8.79395 25 -0.01560 -8.54965 26 -0.01549 -8.30534 27 -0.01536 -8.06104 28 -0.01523 -7.81674 29 -0.01510 -7.57244 30 -0.01495 -7.32813 31 -0.01480 -7.08383 32 -0.01464 -6.83953 33 -0.01447 -6.59523 34 -0.01429 -6.35092 35 -0.01409 -6.10662 36 -0.01388 -5.86232 37 -0.01366 -5.61801 38 -0.01341 -5.37371 39 -0.01315 -5.12942 40 -0.01286 -4.88513 41 -0.01255 -4.64084 42 -0.01221 -4.39657 43 -0.01184 -4.15230 44 -0.01143 -3.90805 45 -0.01098 -3.66380 46 -0.01049 -3.41955 47 -0.00995 -3.17531 48 -0.00935 -2.93107 49 -0.00869 -2.68683 50 -0.00797 -2.44259 51 -0.00718 -2.19833 52 -0.00634 -1.95408 53 -0.00543 -1.70981 54 -0.00448 -1.46554 55 -0.00351 -1.22127 56 -0.00254 -0.97700 57 -0.00162 -0.73273 58 -0.00082 -0.48847 59 -0.00023 -0.24425 60 0.00000 0.00000 61 -0.00030 0.24426 62 -0.00137 0.48848 63 -0.00339 0.73274 64 -0.00647 0.97702 65 -0.01052 1.22129 66 -0.01535 1.46557 67 -0.02076 1.70984 68 -0.02654 1.95411 69 -0.03251 2.19839 70 -0.03853 2.44266 71 -0.04447 2.68693 72 -0.05023 2.93120 73 -0.05571 3.17547 74 -0.06082 3.41973 75 -0.06548 3.66397 76 -0.06964 3.90817 77 -0.07325 4.15231 78 -0.07630 4.39633 79 -0.07884 4.64020 80 -0.08093 4.88397 81 -0.08267 5.12781 82 -0.08414 5.37178 83 -0.08540 5.61584 84 -0.08648 5.85987 85 -0.08740 6.10386 86 -0.08822 6.34780 87 -0.08895 6.59177 88 -0.08963 6.83582 89 -0.09026 7.07996 90 -0.09087 7.32417 91 -0.09145 7.56842 92 -0.09202 7.81270 93 -0.09257 8.05699 94 -0.09310 8.30128 95 -0.09362 8.54558 96 -0.09413 8.78988 97 -0.09462 9.03419 98 -0.09510 9.27849 99 -0.09556 9.52279 100 -0.09601 9.76710 101 -0.09645 10.01140 102 -0.09687 10.25570 103 -0.09728 10.50001 104 -0.09768 10.74431 105 -0.09807 10.98861 106 -0.09845 11.23292 107 -0.09881 11.47722 108 -0.09916 11.72153 109 -0.09950 11.96583 110 -0.09983 12.21013 111 -0.10014 12.45444 112 -0.10045 12.69874 113 -0.10075 12.94305 114 -0.10103 13.18735 115 -0.10130 13.43166 116 -0.10157 13.67596 117 -0.10182 13.92026 118 -0.10207 14.16457 119 -0.10230 14.40887 120 -0.10252 14.65318 121 -0.10274 14.89748 122 -0.10295 15.14178 123 -0.10314 15.38609 124 -0.10333 15.63039 125 -0.10351 15.87470 126 -0.10369 16.11900 127 -0.10385 16.36330 128 -0.10400 16.60761 129 -0.10415 16.85191 130 -0.10429 17.09621 131 -0.10442 17.34052 132 -0.10455 17.58482 133 -0.10467 17.82913 134 -0.10478 18.07343 135 -0.10488 18.31773 136 -0.10498 18.56204 137 -0.10507 18.80634 138 -0.10515 19.05065 139 -0.10523 19.29495 140 -0.10529 19.53926 141 -0.10536 19.78356 142 -0.10541 20.02787 143 -0.10547 20.27218 144 -0.10551 20.51648 145 -0.10555 20.76079 -------------------------------------------------------------------------- Total number of points: 144 Total number of gradient calculations: 145 Total number of Hessian calculations: 145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.943064 0.743917 -1.012273 2 6 0 0.943063 -0.743915 -1.012273 3 6 0 1.967851 -1.416341 -0.194911 4 6 0 2.872357 -0.729149 0.528462 5 6 0 2.872358 0.729148 0.528462 6 6 0 1.967852 1.416341 -0.194910 7 6 0 0.057427 1.470159 -1.714653 8 6 0 0.057425 -1.470156 -1.714654 9 1 0 1.958198 -2.506451 -0.206993 10 1 0 3.628431 -1.228946 1.132421 11 1 0 3.628432 1.228943 1.132422 12 1 0 1.958200 2.506452 -0.206991 13 1 0 0.049438 2.549972 -1.726066 14 1 0 0.049435 -2.549969 -1.726067 15 16 0 -2.121606 0.000005 0.890440 16 8 0 -3.134878 -0.000005 -0.084822 17 8 0 -2.007933 -0.000009 2.291102 18 1 0 -0.717465 1.039461 -2.333559 19 1 0 -0.717467 -1.039457 -2.333559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526852 1.473237 0.000000 4 C 2.875058 2.469060 1.346712 0.000000 5 C 2.469060 2.875058 2.438139 1.458296 0.000000 6 C 1.473237 2.526852 2.832682 2.438139 1.346712 7 C 1.343547 2.485923 3.780373 4.218098 3.674847 8 C 2.485923 1.343547 2.441770 3.674847 4.218098 9 H 3.499123 2.187581 1.090220 2.129644 3.441756 10 H 3.962713 3.470759 2.134117 1.089133 2.184157 11 H 3.470759 3.962713 3.393652 2.184157 1.089133 12 H 2.187581 3.499123 3.922823 3.441756 2.129644 13 H 2.137734 3.486797 4.664374 4.878975 4.045637 14 H 3.486797 2.137734 2.703677 4.045637 4.878975 15 S 3.683194 3.683196 4.461802 5.059877 5.059876 16 O 4.247729 4.247726 5.296789 6.082322 6.082324 17 O 4.491558 4.491555 4.898277 5.239826 5.239829 18 H 2.142546 2.771927 4.220865 4.919957 4.601553 19 H 2.771927 2.142546 3.453519 4.601553 4.919957 6 7 8 9 10 6 C 0.000000 7 C 2.441770 0.000000 8 C 3.780373 2.940315 0.000000 9 H 3.922823 4.658262 2.638160 0.000000 10 H 3.393652 5.305004 4.573412 2.493136 0.000000 11 H 2.134117 4.573412 5.305004 4.305449 2.457889 12 H 1.090220 2.638160 4.658262 5.012903 4.305449 13 H 2.703677 1.079903 4.020152 5.614122 5.938043 14 H 4.664374 4.020152 1.079903 2.439848 4.767103 15 S 4.461800 3.700817 3.700819 4.912380 5.884879 16 O 5.296793 3.874086 3.874080 5.677731 6.980998 17 O 4.898283 4.740588 4.740582 5.315348 5.883998 18 H 3.453519 1.081205 2.698458 4.924932 6.003791 19 H 4.220865 2.698458 1.081205 3.719347 5.561992 11 12 13 14 15 11 H 0.000000 12 H 2.493136 0.000000 13 H 4.767103 2.439848 0.000000 14 H 5.938043 5.614122 5.099941 0.000000 15 S 5.884878 4.912377 4.249925 4.249928 0.000000 16 O 6.981000 5.677737 4.397264 4.397255 1.406363 17 O 5.884002 5.315357 5.183899 5.183889 1.405267 18 H 5.561992 3.719347 1.799676 3.720375 3.666913 19 H 6.003791 4.924932 3.720375 1.799676 3.666914 16 17 18 19 16 O 0.000000 17 O 2.629642 0.000000 18 H 3.461386 4.912565 0.000000 19 H 3.461381 4.912560 2.078918 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963874 0.5632222 0.5347259 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18904 -1.12186 -1.09415 -1.01718 -0.99465 Alpha occ. eigenvalues -- -0.90693 -0.84011 -0.77172 -0.73763 -0.72375 Alpha occ. eigenvalues -- -0.63252 -0.60973 -0.59671 -0.56233 -0.54734 Alpha occ. eigenvalues -- -0.54249 -0.53175 -0.52822 -0.51053 -0.49753 Alpha occ. eigenvalues -- -0.49089 -0.45240 -0.44290 -0.44192 -0.43091 Alpha occ. eigenvalues -- -0.40443 -0.40332 -0.35284 -0.32381 Alpha virt. eigenvalues -- -0.03313 -0.01611 0.01398 0.03361 0.03433 Alpha virt. eigenvalues -- 0.08980 0.11232 0.13537 0.13851 0.14948 Alpha virt. eigenvalues -- 0.16351 0.18497 0.19250 0.19411 0.20736 Alpha virt. eigenvalues -- 0.21034 0.21336 0.21539 0.21852 0.22034 Alpha virt. eigenvalues -- 0.22264 0.22367 0.23563 0.30594 0.31318 Alpha virt. eigenvalues -- 0.31589 0.32845 0.35398 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.946355 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.946355 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.174329 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.133031 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.133031 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174329 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 4.369079 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.369079 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847566 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851642 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851642 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847566 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 0.841572 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841572 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.856726 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.576386 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.567730 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836006 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 0.836006 Mulliken charges: 1 1 C 0.053645 2 C 0.053645 3 C -0.174329 4 C -0.133031 5 C -0.133031 6 C -0.174329 7 C -0.369079 8 C -0.369079 9 H 0.152434 10 H 0.148358 11 H 0.148358 12 H 0.152434 13 H 0.158428 14 H 0.158428 15 S 1.143274 16 O -0.576386 17 O -0.567730 18 H 0.163994 19 H 0.163994 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053645 2 C 0.053645 3 C -0.021894 4 C 0.015327 5 C 0.015327 6 C -0.021895 7 C -0.046657 8 C -0.046656 15 S 1.143274 16 O -0.576386 17 O -0.567730 APT charges: 1 1 C 0.053645 2 C 0.053645 3 C -0.174329 4 C -0.133031 5 C -0.133031 6 C -0.174329 7 C -0.369079 8 C -0.369079 9 H 0.152434 10 H 0.148358 11 H 0.148358 12 H 0.152434 13 H 0.158428 14 H 0.158428 15 S 1.143274 16 O -0.576386 17 O -0.567730 18 H 0.163994 19 H 0.163994 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.053645 2 C 0.053645 3 C -0.021894 4 C 0.015327 5 C 0.015327 6 C -0.021895 7 C -0.046657 8 C -0.046656 15 S 1.143274 16 O -0.576386 17 O -0.567730 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4965 Y= 0.0000 Z= -0.6505 Tot= 2.5798 N-N= 3.206015216609D+02 E-N=-5.697957626727D+02 KE=-3.403485703239D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.164 0.000 70.631 51.868 0.000 77.915 This type of calculation cannot be archived. I DON'T EXACTLY UNDERSTAND WHAT YOU ARE SAYING, BUT YOU ARE ABSOLUTELY RIGHT. M.S.GORDON, IN A NDSU FACULTY MEETING Job cpu time: 0 days 0 hours 7 minutes 41.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 14 13:21:12 2018.