Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9788. 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 15-Nov-2016 ****************************************** %chk=H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall) pm6 geom=connectivity in tegral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,131=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=1,131=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=1,131=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 1.81095 -0.00007 0.37066 O 1.42241 0.00048 1.74052 O 3.12552 -0.00014 -0.18114 C -1.80179 1.41351 -0.05879 C -0.65605 0.72994 -0.6452 C -0.65598 -0.72997 -0.64511 C -1.8016 -1.41363 -0.05863 C -2.85285 -0.7241 0.44651 C -2.85294 0.7239 0.44643 H -1.78413 2.50326 -0.05901 H -1.7838 -2.50338 -0.05873 H -3.71959 -1.23196 0.86832 H -3.71974 1.2317 0.86819 C 0.48503 -1.4134 -0.99088 H 1.17745 -1.09239 -1.76333 H 0.60124 -2.46583 -0.75858 C 0.48479 1.41351 -0.99106 H 1.1775 1.09248 -1.76321 H 0.60085 2.46597 -0.75882 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= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. 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 16 0 1.810950 -0.000069 0.370661 2 8 0 1.422406 0.000478 1.740516 3 8 0 3.125521 -0.000143 -0.181138 4 6 0 -1.801789 1.413513 -0.058788 5 6 0 -0.656054 0.729937 -0.645202 6 6 0 -0.655980 -0.729971 -0.645114 7 6 0 -1.801605 -1.413630 -0.058627 8 6 0 -2.852851 -0.724098 0.446507 9 6 0 -2.852940 0.723902 0.446427 10 1 0 -1.784127 2.503264 -0.059013 11 1 0 -1.783803 -2.503379 -0.058729 12 1 0 -3.719593 -1.231955 0.868315 13 1 0 -3.719743 1.231696 0.868187 14 6 0 0.485033 -1.413401 -0.990879 15 1 0 1.177449 -1.092393 -1.763334 16 1 0 0.601237 -2.465832 -0.758580 17 6 0 0.484788 1.413513 -0.991059 18 1 0 1.177495 1.092477 -1.763210 19 1 0 0.600848 2.465966 -0.758823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.423892 0.000000 3 O 1.425686 2.567754 0.000000 4 C 3.903144 3.953429 5.127551 0.000000 5 C 2.766044 3.247116 3.879264 1.457349 0.000000 6 C 2.765918 3.247226 3.879133 2.500236 1.459908 7 C 3.902947 3.953588 5.127331 2.827143 2.500247 8 C 4.720276 4.525184 6.054666 2.435043 2.851659 9 C 4.720354 4.525107 6.054756 1.354888 2.453160 10 H 4.401804 4.447932 5.512406 1.089894 2.181938 11 H 4.401498 4.448186 5.512045 3.916933 3.474205 12 H 5.687891 5.359083 7.033797 3.396468 3.940181 13 H 5.688001 5.358970 7.033929 2.137964 3.453737 14 C 2.368408 3.215314 3.102444 3.753637 2.452646 15 H 2.479603 3.678497 2.737031 4.249812 2.816530 16 H 2.969609 3.605896 3.575622 4.616661 3.436070 17 C 2.368798 3.215167 3.102881 2.469325 1.374196 18 H 2.479582 3.678116 2.737074 3.447354 2.177907 19 H 2.970086 3.605591 3.576226 2.714843 2.146278 6 7 8 9 10 6 C 0.000000 7 C 1.457330 0.000000 8 C 2.453143 1.354893 0.000000 9 C 2.851638 2.435042 1.448000 0.000000 10 H 3.474196 3.916933 3.437090 2.136342 0.000000 11 H 2.181928 1.089894 2.136344 3.437088 5.006643 12 H 3.453719 2.137968 1.089533 2.180471 4.307879 13 H 3.940160 3.396468 2.180470 1.089535 2.494633 14 C 1.374242 2.469373 3.699011 4.216156 4.621442 15 H 2.177895 3.447314 4.611112 4.942267 4.960282 16 H 2.146318 2.714905 4.051739 4.853635 5.556192 17 C 2.452662 3.753632 4.216137 3.698967 2.684073 18 H 2.816573 4.249848 4.942315 4.611154 3.696731 19 H 3.436067 4.616635 4.853593 4.051674 2.485807 11 12 13 14 15 11 H 0.000000 12 H 2.494636 0.000000 13 H 4.307879 2.463651 0.000000 14 C 2.684134 4.600913 5.304037 0.000000 15 H 3.696698 5.561121 6.025677 1.085897 0.000000 16 H 2.485884 4.778996 5.915146 1.084010 1.796631 17 C 4.621449 5.304016 4.600863 2.826914 2.712149 18 H 4.960315 6.025726 5.561167 2.712088 2.184870 19 H 5.556175 5.915100 4.778922 3.888026 3.742116 16 17 18 19 16 H 0.000000 17 C 3.888048 0.000000 18 H 3.742047 1.085875 0.000000 19 H 4.931798 1.084002 1.796604 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0048916 0.7010656 0.6545938 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7033840394 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.400167003198E-02 A.U. after 22 cycles NFock= 21 Conv=0.31D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=3.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=6.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.62D-05 Max=8.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.82D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.96D-06 Max=7.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.18D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.03D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.33D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.51D-09 Max=3.86D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17908 -1.10951 -1.09182 -1.03166 -0.99736 Alpha occ. eigenvalues -- -0.91016 -0.85894 -0.78218 -0.73672 -0.73124 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60121 -0.55492 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53718 -0.53271 -0.52192 -0.51224 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43512 -0.43164 Alpha occ. eigenvalues -- -0.41520 -0.39893 -0.32946 -0.32941 Alpha virt. eigenvalues -- -0.05482 -0.01557 0.01626 0.02777 0.04668 Alpha virt. eigenvalues -- 0.08205 0.10208 0.13075 0.13405 0.14853 Alpha virt. eigenvalues -- 0.15964 0.16995 0.17581 0.18357 0.19663 Alpha virt. eigenvalues -- 0.19752 0.20193 0.20424 0.20818 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21531 0.22060 0.28961 0.29303 Alpha virt. eigenvalues -- 0.30129 0.30222 0.33750 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.660419 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.643696 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.672676 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.172211 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.948669 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.948817 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 4.172179 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.125517 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.125490 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.844507 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.844515 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849770 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 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 0.849771 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.412426 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.824281 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834132 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.412521 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824285 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.834119 Mulliken charges: 1 1 S 1.339581 2 O -0.643696 3 O -0.672676 4 C -0.172211 5 C 0.051331 6 C 0.051183 7 C -0.172179 8 C -0.125517 9 C -0.125490 10 H 0.155493 11 H 0.155485 12 H 0.150230 13 H 0.150229 14 C -0.412426 15 H 0.175719 16 H 0.165868 17 C -0.412521 18 H 0.175715 19 H 0.165881 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.339581 2 O -0.643696 3 O -0.672676 4 C -0.016718 5 C 0.051331 6 C 0.051183 7 C -0.016694 8 C 0.024713 9 C 0.024739 14 C -0.070839 17 C -0.070924 APT charges: 1 1 S 1.339581 2 O -0.643696 3 O -0.672676 4 C -0.172211 5 C 0.051331 6 C 0.051183 7 C -0.172179 8 C -0.125517 9 C -0.125490 10 H 0.155493 11 H 0.155485 12 H 0.150230 13 H 0.150229 14 C -0.412426 15 H 0.175719 16 H 0.165868 17 C -0.412521 18 H 0.175715 19 H 0.165881 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.339581 2 O -0.643696 3 O -0.672676 4 C -0.016718 5 C 0.051331 6 C 0.051183 7 C -0.016694 8 C 0.024713 9 C 0.024739 14 C -0.070839 17 C -0.070924 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2246 Y= -0.0015 Z= -1.9516 Tot= 3.7692 N-N= 3.377033840394D+02 E-N=-6.035060497371D+02 KE=-3.434107055852D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 130.993 -0.005 83.304 -27.333 0.003 56.610 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000074564 0.000015521 0.000051748 2 8 -0.000004811 -0.000007850 0.000010918 3 8 0.000013698 -0.000002262 0.000003684 4 6 -0.000018065 0.000004399 0.000019366 5 6 0.000029374 0.000034857 -0.000019763 6 6 0.000059150 -0.000045584 -0.000027551 7 6 -0.000019503 -0.000005093 0.000022080 8 6 0.000008724 -0.000022672 -0.000002189 9 6 0.000007298 0.000021806 -0.000001412 10 1 -0.000000245 0.000000594 0.000000016 11 1 -0.000000217 -0.000000539 -0.000000082 12 1 -0.000000866 -0.000000231 -0.000000583 13 1 -0.000000853 0.000000203 -0.000000594 14 6 -0.000115345 -0.000001762 -0.000053688 15 1 0.000016605 0.000006909 0.000027183 16 1 0.000008557 0.000006019 0.000002388 17 6 -0.000078982 0.000003809 -0.000047484 18 1 0.000013222 -0.000006472 0.000016205 19 1 0.000007694 -0.000001653 -0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115345 RMS 0.000028670 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 0.2443 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 16 0 1.759152 -0.000067 0.341637 2 8 0 1.379900 0.000471 1.716318 3 8 0 3.079973 -0.000145 -0.199555 4 6 0 -1.844134 1.412836 -0.080266 5 6 0 -0.701739 0.727146 -0.663431 6 6 0 -0.701665 -0.727181 -0.663342 7 6 0 -1.843951 -1.412955 -0.080106 8 6 0 -2.896799 -0.722918 0.426089 9 6 0 -2.896887 0.722720 0.426008 10 1 0 -1.826747 2.502455 -0.080347 11 1 0 -1.826425 -2.502572 -0.080064 12 1 0 -3.762699 -1.232362 0.847638 13 1 0 -3.762849 1.232101 0.847509 14 6 0 0.453783 -1.404719 -0.998370 15 1 0 1.125681 -1.095335 -1.794386 16 1 0 0.571915 -2.455497 -0.758755 17 6 0 0.453536 1.404831 -0.998557 18 1 0 1.125726 1.095408 -1.794276 19 1 0 0.571534 2.455628 -0.758995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.426037 0.000000 3 O 1.427395 2.561409 0.000000 4 C 3.893324 3.951821 5.124215 0.000000 5 C 2.755900 3.244146 3.878850 1.454414 0.000000 6 C 2.755776 3.244253 3.878720 2.494972 1.454327 7 C 3.893131 3.951977 5.123995 2.825790 2.494984 8 C 4.712486 4.525278 6.052737 2.434326 2.847460 9 C 4.712562 4.525202 6.052827 1.356783 2.450627 10 H 4.393104 4.446405 5.509367 1.089758 2.181136 11 H 4.392804 4.446654 5.509007 3.915447 3.469338 12 H 5.680267 5.359180 7.031155 3.396905 3.936048 13 H 5.680374 5.359069 7.031287 2.138901 3.450844 14 C 2.339371 3.194023 3.083473 3.749927 2.447909 15 H 2.482638 3.686524 2.749943 4.248403 2.817793 16 H 2.941009 3.579191 3.554126 4.611035 3.429358 17 C 2.339763 3.193888 3.083915 2.474391 1.380661 18 H 2.482624 3.686159 2.749991 3.443641 2.180380 19 H 2.941473 3.578886 3.554723 2.717268 2.148955 6 7 8 9 10 6 C 0.000000 7 C 1.454395 0.000000 8 C 2.450610 1.356787 0.000000 9 C 2.847437 2.434324 1.445638 0.000000 10 H 3.469329 3.915447 3.435770 2.137533 0.000000 11 H 2.181125 1.089758 2.137535 3.435769 5.005026 12 H 3.450825 2.138906 1.089505 2.179392 4.307890 13 H 3.936027 3.396905 2.179390 1.089506 2.494636 14 C 1.380710 2.474441 3.704096 4.216852 4.616231 15 H 2.180365 3.443595 4.609723 4.941308 4.959723 16 H 2.148997 2.717327 4.054339 4.851528 5.549334 17 C 2.447924 3.749921 4.216831 3.704050 2.692133 18 H 2.817837 4.248440 4.941360 4.609770 3.692484 19 H 3.429353 4.611007 4.851485 4.054275 2.492892 11 12 13 14 15 11 H 0.000000 12 H 2.494639 0.000000 13 H 4.307890 2.464463 0.000000 14 C 2.692195 4.606102 5.304722 0.000000 15 H 3.692444 5.558356 6.024475 1.086649 0.000000 16 H 2.492965 4.781782 5.913430 1.084208 1.797005 17 C 4.616236 5.304701 4.606050 2.809549 2.708496 18 H 4.959756 6.024527 5.558407 2.708433 2.190743 19 H 5.549315 5.913384 4.781710 3.869553 3.740114 16 17 18 19 16 H 0.000000 17 C 3.869580 0.000000 18 H 3.740045 1.086624 0.000000 19 H 4.911125 1.084199 1.796979 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0203440 0.7029199 0.6560456 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9943499774 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_IRC.chk" B after Tr= -0.082151 -0.000002 -0.037864 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) = 0.371227325388E-02 A.U. after 17 cycles NFock= 16 Conv=0.32D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.49D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=6.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=2.95D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.51D-04 Max=6.08D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.12D-04 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.43D-05 Max=2.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.00D-05 Max=9.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.62D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=7.62D-08 Max=7.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.61D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.58D-09 Max=4.04D-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 16 -0.004924429 0.000017333 -0.005313943 2 8 0.000308070 -0.000009493 -0.001222541 3 8 -0.000647024 -0.000002527 0.000509076 4 6 0.000501796 -0.000133888 -0.000470249 5 6 -0.001012455 -0.000932801 0.000614411 6 6 -0.000982806 0.000921962 0.000606758 7 6 0.000500145 0.000133164 -0.000467729 8 6 -0.000220948 0.000500976 -0.000005191 9 6 -0.000222194 -0.000501894 -0.000004320 10 1 0.000017851 -0.000015926 -0.000015464 11 1 0.000017852 0.000015975 -0.000015580 12 1 0.000013971 -0.000004807 -0.000005107 13 1 0.000013987 0.000004786 -0.000005120 14 6 0.003418010 0.001989494 0.002705885 15 1 -0.000344639 -0.000204019 -0.000099362 16 1 0.000228829 0.000207849 0.000295481 17 6 0.003454006 -0.001986899 0.002710740 18 1 -0.000348164 0.000204341 -0.000110695 19 1 0.000228139 -0.000203627 0.000292952 ------------------------------------------------------------------- Cartesian Forces: Max 0.005313943 RMS 0.001374515 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 = 0.000004741 at pt 43 Maximum DWI gradient std dev = 0.055689758 at pt 41 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24417 NET REACTION COORDINATE UP TO THIS POINT = 0.24417 # 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 16 0 1.751214 -0.000031 0.333089 2 8 0 1.380918 0.000438 1.712528 3 8 0 3.078002 -0.000153 -0.197918 4 6 0 -1.842684 1.412096 -0.081945 5 6 0 -0.704701 0.723855 -0.661210 6 6 0 -0.704620 -0.723894 -0.661127 7 6 0 -1.842502 -1.412216 -0.081783 8 6 0 -2.897408 -0.721323 0.425920 9 6 0 -2.897498 0.721124 0.425839 10 1 0 -1.825770 2.501550 -0.081284 11 1 0 -1.825450 -2.501669 -0.081000 12 1 0 -3.762057 -1.232805 0.847456 13 1 0 -3.762210 1.232543 0.847324 14 6 0 0.466826 -1.395861 -0.986167 15 1 0 1.115145 -1.100606 -1.807099 16 1 0 0.583959 -2.445843 -0.741957 17 6 0 0.466631 1.395942 -0.986342 18 1 0 1.115091 1.100654 -1.807139 19 1 0 0.583641 2.445952 -0.742212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.428276 0.000000 3 O 1.429102 2.555366 0.000000 4 C 3.883614 3.950256 5.120649 0.000000 5 C 2.746664 3.241569 3.879132 1.450596 0.000000 6 C 2.746555 3.241661 3.878994 2.488593 1.447749 7 C 3.883450 3.950390 5.120427 2.824312 2.488600 8 C 4.705165 4.525525 6.051015 2.433484 2.842245 9 C 4.705231 4.525462 6.051108 1.359382 2.447457 10 H 4.384567 4.444792 5.506278 1.089586 2.180209 11 H 4.384312 4.445006 5.505914 3.913802 3.463629 12 H 5.672783 5.359051 7.028417 3.397540 3.930905 13 H 5.672876 5.358958 7.028554 2.140177 3.447144 14 C 2.310505 3.173038 3.063915 3.746475 2.443618 15 H 2.489228 3.697392 2.766454 4.247186 2.820206 16 H 2.915511 3.555831 3.535198 4.605205 3.422594 17 C 2.310799 3.172893 3.064303 2.480148 1.389039 18 H 2.489324 3.697187 2.766656 3.438274 2.183295 19 H 2.915876 3.555551 3.535749 2.718799 2.152210 6 7 8 9 10 6 C 0.000000 7 C 1.450587 0.000000 8 C 2.447448 1.359383 0.000000 9 C 2.842233 2.433482 1.442447 0.000000 10 H 3.463624 3.913802 3.434032 2.139087 0.000000 11 H 2.180204 1.089586 2.139087 3.434030 5.003219 12 H 3.447134 2.140178 1.089460 2.177857 4.307804 13 H 3.930894 3.397539 2.177856 1.089461 2.494492 14 C 1.389056 2.480156 3.710400 4.218301 4.611358 15 H 2.183279 3.438240 4.607691 4.940245 4.960137 16 H 2.152226 2.718810 4.056825 4.849121 5.542562 17 C 2.443624 3.746475 4.218300 3.710391 2.701223 18 H 2.820225 4.247203 4.940274 4.607723 3.686428 19 H 3.422590 4.605193 4.849111 4.056811 2.499036 11 12 13 14 15 11 H 0.000000 12 H 2.494492 0.000000 13 H 4.307802 2.465348 0.000000 14 C 2.701235 4.612181 5.306123 0.000000 15 H 3.686393 5.554389 6.023134 1.086932 0.000000 16 H 2.499047 4.783885 5.911474 1.084353 1.796204 17 C 4.611361 5.306122 4.612172 2.791803 2.706837 18 H 4.960148 6.023162 5.554425 2.706811 2.201260 19 H 5.542552 5.911463 4.783870 3.851323 3.740930 16 17 18 19 16 H 0.000000 17 C 3.851338 0.000000 18 H 3.740903 1.086924 0.000000 19 H 4.891796 1.084349 1.796201 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0356572 0.7046266 0.6574544 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2698948675 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_IRC.chk" B after Tr= 0.000065 -0.000001 0.000056 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) = 0.266614999691E-02 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.60D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=7.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.68D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.72D-04 Max=7.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.28D-04 Max=1.17D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.78D-05 Max=3.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.03D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.42D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.88D-07 Max=5.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=8.43D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.46D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.34D-09 Max=3.44D-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 16 -0.011758652 0.000017966 -0.012609654 2 8 0.000735400 -0.000009194 -0.002838825 3 8 -0.001539200 -0.000001404 0.001170509 4 6 0.001042278 -0.000378990 -0.001102452 5 6 -0.002082893 -0.001952728 0.001425569 6 6 -0.002082687 0.001951331 0.001424609 7 6 0.001041031 0.000378660 -0.001102544 8 6 -0.000478319 0.001113210 -0.000035332 9 6 -0.000477936 -0.001113314 -0.000035557 10 1 0.000045345 -0.000041992 -0.000038502 11 1 0.000045237 0.000041968 -0.000038509 12 1 0.000035314 -0.000017243 -0.000003976 13 1 0.000035341 0.000017270 -0.000004100 14 6 0.007887326 0.004898902 0.006620565 15 1 -0.000701051 -0.000385939 -0.000443274 16 1 0.000530239 0.000448456 0.000717778 17 6 0.007895135 -0.004903933 0.006618307 18 1 -0.000703292 0.000385920 -0.000442455 19 1 0.000531384 -0.000448945 0.000717843 ------------------------------------------------------------------- Cartesian Forces: Max 0.012609654 RMS 0.003249036 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 = 0.000005485 at pt 69 Maximum DWI gradient std dev = 0.026260665 at pt 21 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24413 NET REACTION COORDINATE UP TO THIS POINT = 0.48830 # 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 16 0 1.743452 -0.000021 0.324762 2 8 0 1.381872 0.000428 1.708840 3 8 0 3.075974 -0.000154 -0.196399 4 6 0 -1.841044 1.411365 -0.083841 5 6 0 -0.708099 0.720494 -0.658726 6 6 0 -0.708019 -0.720535 -0.658644 7 6 0 -1.840864 -1.411486 -0.083679 8 6 0 -2.898167 -0.719451 0.425814 9 6 0 -2.898256 0.719252 0.425733 10 1 0 -1.824823 2.500642 -0.082064 11 1 0 -1.824505 -2.500761 -0.081780 12 1 0 -3.761305 -1.233269 0.847462 13 1 0 -3.761458 1.233007 0.847327 14 6 0 0.480349 -1.387097 -0.974201 15 1 0 1.103106 -1.107354 -1.820357 16 1 0 0.594865 -2.436802 -0.726839 17 6 0 0.480161 1.387172 -0.974377 18 1 0 1.103040 1.107389 -1.820413 19 1 0 0.594566 2.436901 -0.727090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.430529 0.000000 3 O 1.430813 2.549494 0.000000 4 C 3.873962 3.948625 5.116847 0.000000 5 C 2.737972 3.239111 3.879728 1.446154 0.000000 6 C 2.737871 3.239200 3.879590 2.481762 1.441030 7 C 3.873806 3.948753 5.116625 2.822851 2.481769 8 C 4.698128 4.525827 6.049371 2.432618 2.836559 9 C 4.698191 4.525766 6.049464 1.362491 2.443939 10 H 4.376232 4.443118 5.503168 1.089399 2.179113 11 H 4.375990 4.443323 5.502805 3.912161 3.457704 12 H 5.665374 5.358754 7.025567 3.398354 3.925284 13 H 5.665462 5.358666 7.025705 2.141699 3.442945 14 C 2.281823 3.152250 3.043987 3.743394 2.440056 15 H 2.497552 3.709464 2.784841 4.245874 2.823274 16 H 2.891888 3.534403 3.517744 4.599509 3.416266 17 C 2.282098 3.152110 3.044366 2.486289 1.398591 18 H 2.497651 3.709277 2.785056 3.431576 2.186190 19 H 2.892218 3.534121 3.518275 2.719870 2.155844 6 7 8 9 10 6 C 0.000000 7 C 1.446145 0.000000 8 C 2.443931 1.362492 0.000000 9 C 2.836547 2.432616 1.438703 0.000000 10 H 3.457698 3.912161 3.432056 2.140903 0.000000 11 H 2.179109 1.089399 2.140903 3.432053 5.001403 12 H 3.442935 2.141700 1.089405 2.176015 4.307675 13 H 3.925273 3.398353 2.176015 1.089406 2.494238 14 C 1.398606 2.486293 3.717547 4.220366 4.606977 15 H 2.186179 3.431545 4.604990 4.938856 4.961054 16 H 2.155859 2.719871 4.059454 4.846750 5.536151 17 C 2.440059 3.743392 4.220367 3.717543 2.710902 18 H 2.823287 4.245885 4.938880 4.605018 3.679047 19 H 3.416258 4.599498 4.846744 4.059449 2.504708 11 12 13 14 15 11 H 0.000000 12 H 2.494238 0.000000 13 H 4.307674 2.466276 0.000000 14 C 2.710906 4.618846 5.308092 0.000000 15 H 3.679013 5.549378 6.021446 1.087227 0.000000 16 H 2.504704 4.785721 5.909572 1.084519 1.794860 17 C 4.606977 5.308092 4.618842 2.774269 2.706732 18 H 4.961059 6.021468 5.549410 2.706710 2.214742 19 H 5.536139 5.909566 4.785718 3.833677 3.743740 16 17 18 19 16 H 0.000000 17 C 3.833693 0.000000 18 H 3.743719 1.087213 0.000000 19 H 4.873703 1.084514 1.794855 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0507806 0.7062595 0.6588187 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5342961633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_IRC.chk" B after Tr= 0.000012 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) = 0.661369856687E-03 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.33D-03 Max=7.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.62D-03 Max=3.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.77D-04 Max=7.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.81D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.94D-06 Max=1.35D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.37D-06 Max=2.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.00D-07 Max=6.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=8.86D-08 Max=7.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.53D-08 Max=1.60D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.84D-09 Max=3.22D-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 16 -0.019680791 0.000018520 -0.021120780 2 8 0.001165248 -0.000010427 -0.004769910 3 8 -0.002682395 -0.000001047 0.001872635 4 6 0.001713445 -0.000665106 -0.001944485 5 6 -0.003409049 -0.003010139 0.002512584 6 6 -0.003410017 0.003008937 0.002512170 7 6 0.001711857 0.000664655 -0.001944751 8 6 -0.000835884 0.001936523 -0.000062039 9 6 -0.000835126 -0.001936548 -0.000062232 10 1 0.000077143 -0.000072537 -0.000056956 11 1 0.000076974 0.000072498 -0.000056965 12 1 0.000065759 -0.000035621 0.000006847 13 1 0.000065788 0.000035687 0.000006721 14 6 0.013276842 0.008453548 0.011248004 15 1 -0.001143747 -0.000658103 -0.000849929 16 1 0.000852717 0.000729861 0.001156643 17 6 0.013281751 -0.008457566 0.011246367 18 1 -0.001144480 0.000657341 -0.000851000 19 1 0.000853963 -0.000730476 0.001157074 ------------------------------------------------------------------- Cartesian Forces: Max 0.021120780 RMS 0.005468056 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 = 0.000003380 at pt 70 Maximum DWI gradient std dev = 0.011114667 at pt 15 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24417 NET REACTION COORDINATE UP TO THIS POINT = 0.73248 # 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 16 0 1.735800 -0.000015 0.316542 2 8 0 1.382741 0.000421 1.705114 3 8 0 3.073848 -0.000155 -0.194983 4 6 0 -1.839301 1.410667 -0.085891 5 6 0 -0.711635 0.717380 -0.656039 6 6 0 -0.711556 -0.717423 -0.655957 7 6 0 -1.839122 -1.410789 -0.085730 8 6 0 -2.899032 -0.717414 0.425735 9 6 0 -2.899121 0.717214 0.425654 10 1 0 -1.823918 2.499767 -0.082711 11 1 0 -1.823602 -2.499886 -0.082427 12 1 0 -3.760469 -1.233764 0.847615 13 1 0 -3.760622 1.233503 0.847480 14 6 0 0.494097 -1.378298 -0.962342 15 1 0 1.090314 -1.115058 -1.833085 16 1 0 0.605196 -2.428055 -0.712724 17 6 0 0.493914 1.378370 -0.962519 18 1 0 1.090241 1.115085 -1.833155 19 1 0 0.604911 2.428148 -0.712969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.432753 0.000000 3 O 1.432491 2.543661 0.000000 4 C 3.864366 3.946903 5.112862 0.000000 5 C 2.729562 3.236585 3.880376 1.441300 0.000000 6 C 2.729465 3.236670 3.880239 2.474985 1.434803 7 C 3.864217 3.947028 5.112641 2.821457 2.474992 8 C 4.691296 4.526111 6.047731 2.431774 2.830826 9 C 4.691355 4.526052 6.047823 1.365934 2.440318 10 H 4.368055 4.441363 5.500030 1.089213 2.177792 11 H 4.367823 4.441562 5.499668 3.910587 3.452000 12 H 5.658016 5.358276 7.022585 3.399314 3.919608 13 H 5.658102 5.358191 7.022722 2.143372 3.438498 14 C 2.253227 3.131433 3.023778 3.740487 2.437105 15 H 2.506167 3.721379 2.803712 4.244363 2.826710 16 H 2.869326 3.513973 3.501000 4.593939 3.410429 17 C 2.253491 3.131297 3.024153 2.492672 1.408611 18 H 2.506270 3.721206 2.803937 3.423816 2.188728 19 H 2.869631 3.513688 3.501516 2.720784 2.159459 6 7 8 9 10 6 C 0.000000 7 C 1.441291 0.000000 8 C 2.440310 1.365934 0.000000 9 C 2.830813 2.431771 1.434628 0.000000 10 H 3.451995 3.910587 3.429962 2.142893 0.000000 11 H 2.177788 1.089213 2.142892 3.429960 4.999653 12 H 3.438489 2.143373 1.089345 2.174003 4.307550 13 H 3.919596 3.399313 2.174002 1.089346 2.493893 14 C 1.408627 2.492672 3.725165 4.222752 4.602862 15 H 2.188717 3.423785 4.601660 4.937076 4.962209 16 H 2.159473 2.720780 4.062266 4.844467 5.530004 17 C 2.437106 3.740484 4.222753 3.725163 2.721018 18 H 2.826721 4.244373 4.937099 4.601688 3.670657 19 H 3.410418 4.593927 4.844464 4.062265 2.510292 11 12 13 14 15 11 H 0.000000 12 H 2.493893 0.000000 13 H 4.307548 2.467267 0.000000 14 C 2.721018 4.625816 5.310330 0.000000 15 H 3.670621 5.543495 6.019364 1.087641 0.000000 16 H 2.510278 4.787486 5.907759 1.084731 1.792905 17 C 4.602859 5.310330 4.625814 2.756668 2.707538 18 H 4.962212 6.019386 5.543528 2.707520 2.230143 19 H 5.529989 5.907755 4.787489 3.816216 3.747611 16 17 18 19 16 H 0.000000 17 C 3.816235 0.000000 18 H 3.747596 1.087627 0.000000 19 H 4.856204 1.084726 1.792902 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0658975 0.7078629 0.6601534 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7959199293 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_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) = -0.239101938087E-02 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.10D-03 Max=6.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.51D-03 Max=3.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.64D-04 Max=7.30D-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=3.99D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.98D-06 Max=1.28D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.18D-06 Max=2.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.81D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.58D-08 Max=7.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=1.51D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.51D-09 Max=4.36D-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 16 -0.027578201 0.000019587 -0.029714861 2 8 0.001489588 -0.000011764 -0.006900137 3 8 -0.003999961 -0.000000730 0.002481126 4 6 0.002395606 -0.000904109 -0.002866883 5 6 -0.004636975 -0.003716111 0.003745569 6 6 -0.004637863 0.003714747 0.003745453 7 6 0.002393762 0.000903530 -0.002867181 8 6 -0.001243087 0.002814260 -0.000102695 9 6 -0.001242130 -0.002814269 -0.000102761 10 1 0.000104058 -0.000098433 -0.000068247 11 1 0.000103850 0.000098397 -0.000068269 12 1 0.000100227 -0.000057770 0.000024569 13 1 0.000100277 0.000057855 0.000024443 14 6 0.018746212 0.012122437 0.015963261 15 1 -0.001592297 -0.000970426 -0.001197299 16 1 0.001168623 0.001006579 0.001570477 17 6 0.018751393 -0.012126122 0.015961068 18 1 -0.001593109 0.000969596 -0.001198743 19 1 0.001170028 -0.001007253 0.001571108 ------------------------------------------------------------------- Cartesian Forces: Max 0.029714861 RMS 0.007710668 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 = 0.000002915 at pt 13 Maximum DWI gradient std dev = 0.007524303 at pt 12 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24419 NET REACTION COORDINATE UP TO THIS POINT = 0.97667 # 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 16 0 1.728189 -0.000010 0.308321 2 8 0 1.383515 0.000415 1.701230 3 8 0 3.071574 -0.000155 -0.193658 4 6 0 -1.837544 1.410023 -0.088039 5 6 0 -0.715021 0.714735 -0.653189 6 6 0 -0.714943 -0.714778 -0.653107 7 6 0 -1.837366 -1.410145 -0.087877 8 6 0 -2.899962 -0.715318 0.425645 9 6 0 -2.900050 0.715118 0.425564 10 1 0 -1.823074 2.498953 -0.083260 11 1 0 -1.822760 -2.499073 -0.082977 12 1 0 -3.759572 -1.234303 0.847876 13 1 0 -3.759724 1.234043 0.847739 14 6 0 0.507886 -1.369362 -0.950449 15 1 0 1.077282 -1.123359 -1.844649 16 1 0 0.615376 -2.419379 -0.699049 17 6 0 0.507706 1.369431 -0.950628 18 1 0 1.077203 1.123379 -1.844731 19 1 0 0.615102 2.419466 -0.699288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.434920 0.000000 3 O 1.434108 2.537743 0.000000 4 C 3.854834 3.945086 5.108737 0.000000 5 C 2.721147 3.233790 3.880791 1.436272 0.000000 6 C 2.721054 3.233872 3.880655 2.468667 1.429513 7 C 3.854690 3.945207 5.108517 2.820169 2.468674 8 C 4.684572 4.526320 6.046009 2.430983 2.825402 9 C 4.684629 4.526263 6.046101 1.369525 2.436812 10 H 4.360002 4.439517 5.496844 1.089036 2.176242 11 H 4.359778 4.439710 5.496484 3.909127 3.446852 12 H 5.650674 5.357619 7.019434 3.400381 3.914234 13 H 5.650757 5.357537 7.019571 2.145094 3.434047 14 C 2.224583 3.110373 3.003324 3.737616 2.434610 15 H 2.514135 3.732278 2.822155 4.242630 2.830286 16 H 2.847190 3.493820 3.484390 4.588515 3.405103 17 C 2.224838 3.110241 3.003696 2.499181 1.418506 18 H 2.514244 3.732120 2.822390 3.415242 2.190623 19 H 2.847474 3.493531 3.484893 2.721777 2.162744 6 7 8 9 10 6 C 0.000000 7 C 1.436264 0.000000 8 C 2.436804 1.369526 0.000000 9 C 2.825389 2.430980 1.430435 0.000000 10 H 3.446846 3.909127 3.427857 2.144958 0.000000 11 H 2.176238 1.089036 2.144957 3.427855 4.998025 12 H 3.434039 2.145094 1.089291 2.171950 4.307463 13 H 3.914223 3.400379 2.171949 1.089292 2.493465 14 C 1.418521 2.499179 3.732939 4.225221 4.598831 15 H 2.190611 3.415210 4.597738 4.934878 4.963435 16 H 2.162758 2.721768 4.065263 4.842317 5.524058 17 C 2.434608 3.737612 4.225222 3.732938 2.731425 18 H 2.830296 4.242639 4.934901 4.597766 3.661501 19 H 3.405090 4.588502 4.842315 4.065266 2.516050 11 12 13 14 15 11 H 0.000000 12 H 2.493465 0.000000 13 H 4.307461 2.468347 0.000000 14 C 2.731421 4.632862 5.312598 0.000000 15 H 3.661464 5.536890 6.016886 1.088266 0.000000 16 H 2.516029 4.789316 5.906060 1.085030 1.790370 17 C 4.598827 5.312599 4.632862 2.738794 2.708817 18 H 4.963438 6.016908 5.536922 2.708804 2.246737 19 H 5.524042 5.906058 4.789324 3.798658 3.751942 16 17 18 19 16 H 0.000000 17 C 3.798680 0.000000 18 H 3.751933 1.088251 0.000000 19 H 4.838845 1.085025 1.790369 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0811667 0.7094793 0.6614749 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0616132380 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_IRC.chk" B after Tr= -0.000024 0.000000 0.000031 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) = -0.642043848688E-02 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-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=5.70D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.39D-03 Max=2.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.54D-04 Max=6.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.25D-05 Max=3.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.79D-06 Max=1.12D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.34D-07 Max=5.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.83D-08 Max=8.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.42D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.71D-09 Max=4.64D-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 16 -0.034445980 0.000020712 -0.037383851 2 8 0.001641333 -0.000012924 -0.009077611 3 8 -0.005374886 -0.000000347 0.002909907 4 6 0.002915966 -0.001032572 -0.003687407 5 6 -0.005334200 -0.003815720 0.004929416 6 6 -0.005334867 0.003814299 0.004929630 7 6 0.002913921 0.001031867 -0.003687653 8 6 -0.001608472 0.003518412 -0.000187703 9 6 -0.001607357 -0.003518427 -0.000187655 10 1 0.000119087 -0.000112581 -0.000073979 11 1 0.000118851 0.000112534 -0.000074009 12 1 0.000131945 -0.000080591 0.000043101 13 1 0.000132002 0.000080698 0.000042986 14 6 0.023343834 0.015445484 0.020177460 15 1 -0.001945106 -0.001250459 -0.001363140 16 1 0.001464289 0.001254884 0.001939716 17 6 0.023349903 -0.015449299 0.020175162 18 1 -0.001946109 0.001249662 -0.001364853 19 1 0.001465845 -0.001255630 0.001940484 ------------------------------------------------------------------- Cartesian Forces: Max 0.037383851 RMS 0.009668673 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 = 0.000005085 at pt 27 Maximum DWI gradient std dev = 0.005943272 at pt 24 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24419 NET REACTION COORDINATE UP TO THIS POINT = 1.22086 # 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 16 0 1.720575 -0.000006 0.300025 2 8 0 1.384186 0.000409 1.697102 3 8 0 3.069114 -0.000155 -0.192418 4 6 0 -1.835846 1.409451 -0.090232 5 6 0 -0.718049 0.712648 -0.650201 6 6 0 -0.717971 -0.712691 -0.650119 7 6 0 -1.835669 -1.409574 -0.090071 8 6 0 -2.900918 -0.713253 0.425509 9 6 0 -2.901005 0.713053 0.425428 10 1 0 -1.822313 2.498225 -0.083747 11 1 0 -1.822000 -2.498345 -0.083464 12 1 0 -3.758636 -1.234891 0.848201 13 1 0 -3.758788 1.234632 0.848064 14 6 0 0.521573 -1.360238 -0.938429 15 1 0 1.064464 -1.131949 -1.854578 16 1 0 0.625705 -2.410623 -0.685401 17 6 0 0.521396 1.360305 -0.938609 18 1 0 1.064379 1.131963 -1.854673 19 1 0 0.625442 2.410705 -0.685635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.437004 0.000000 3 O 1.435639 2.531653 0.000000 4 C 3.845387 3.943167 5.104514 0.000000 5 C 2.712507 3.230559 3.880755 1.431283 0.000000 6 C 2.712416 3.230639 3.880620 2.463048 1.425339 7 C 3.845248 3.943286 5.104296 2.819025 2.463056 8 C 4.677891 4.526409 6.044140 2.430276 2.820507 9 C 4.677946 4.526354 6.044230 1.373113 2.433572 10 H 4.352067 4.437583 5.493612 1.088877 2.174524 11 H 4.351850 4.437772 5.493253 3.907827 3.442437 12 H 5.643331 5.356792 7.016098 3.401518 3.909384 13 H 5.643412 5.356711 7.016235 2.146781 3.429775 14 C 2.195816 3.088930 2.982671 3.734707 2.432405 15 H 2.520732 3.741508 2.839429 4.240687 2.833798 16 H 2.825045 3.473426 3.467511 4.583277 3.400255 17 C 2.196062 3.088802 2.983039 2.505743 1.427888 18 H 2.520847 3.741362 2.839673 3.406105 2.191718 19 H 2.825309 3.473133 3.468003 2.723041 2.165554 6 7 8 9 10 6 C 0.000000 7 C 1.431275 0.000000 8 C 2.433564 1.373113 0.000000 9 C 2.820494 2.430273 1.426307 0.000000 10 H 3.442431 3.907827 3.425831 2.147015 0.000000 11 H 2.174520 1.088877 2.147014 3.425829 4.996570 12 H 3.429767 2.146781 1.089245 2.169967 4.307439 13 H 3.909372 3.401516 2.169966 1.089246 2.492965 14 C 1.427903 2.505740 3.740636 4.227609 4.594781 15 H 2.191705 3.406073 4.593295 4.932282 4.964623 16 H 2.165567 2.723028 4.068446 4.840349 5.518294 17 C 2.432400 3.734703 4.227611 3.740637 2.742011 18 H 2.833808 4.240697 4.932305 4.593323 3.651826 19 H 3.400239 4.583263 4.840348 4.068453 2.522188 11 12 13 14 15 11 H 0.000000 12 H 2.492965 0.000000 13 H 4.307436 2.469523 0.000000 14 C 2.742004 4.639822 5.314734 0.000000 15 H 3.651789 5.529729 6.014045 1.089117 0.000000 16 H 2.522159 4.791318 5.904505 1.085438 1.787314 17 C 4.594775 5.314735 4.639825 2.720543 2.710212 18 H 4.964625 6.014067 5.529762 2.710204 2.263912 19 H 5.518275 5.904504 4.791331 3.780834 3.756270 16 17 18 19 16 H 0.000000 17 C 3.780858 0.000000 18 H 3.756268 1.089101 0.000000 19 H 4.821328 1.085432 1.787315 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0967085 0.7111395 0.6627951 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3363351721 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_IRC.chk" B after Tr= -0.000017 0.000000 0.000069 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) = -0.112425742958E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-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=5.10D-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=5.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.32D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.88D-05 Max=3.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.63D-06 Max=9.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.93D-08 Max=8.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.11D-09 Max=2.54D-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 16 -0.039782374 0.000021720 -0.043601251 2 8 0.001607183 -0.000013805 -0.011170093 3 8 -0.006697599 0.000000117 0.003133608 4 6 0.003190609 -0.001031381 -0.004295552 5 6 -0.005347348 -0.003378769 0.005946323 6 6 -0.005347798 0.003377359 0.005946831 7 6 0.003188407 0.001030563 -0.004295675 8 6 -0.001872656 0.003927407 -0.000332185 9 6 -0.001871428 -0.003927432 -0.000332058 10 1 0.000120245 -0.000113156 -0.000077403 11 1 0.000119989 0.000113093 -0.000077434 12 1 0.000156102 -0.000101222 0.000057240 13 1 0.000156164 0.000101349 0.000057139 14 6 0.026603170 0.018146914 0.023587269 15 1 -0.002144321 -0.001453727 -0.001321807 16 1 0.001727517 0.001461523 0.002256295 17 6 0.026610446 -0.018151220 0.023585262 18 1 -0.002145498 0.001453001 -0.001323657 19 1 0.001729192 -0.001462331 0.002257149 ------------------------------------------------------------------- Cartesian Forces: Max 0.043601251 RMS 0.011191068 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 = 0.000005480 at pt 28 Maximum DWI gradient std dev = 0.004719165 at pt 24 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24419 NET REACTION COORDINATE UP TO THIS POINT = 1.46505 # 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 16 0 1.712939 -0.000002 0.291614 2 8 0 1.384743 0.000404 1.692673 3 8 0 3.066452 -0.000155 -0.191264 4 6 0 -1.834252 1.408969 -0.092432 5 6 0 -0.720602 0.711104 -0.647084 6 6 0 -0.720524 -0.711148 -0.647002 7 6 0 -1.834077 -1.409092 -0.092271 8 6 0 -2.901874 -0.711284 0.425304 9 6 0 -2.901960 0.711084 0.425223 10 1 0 -1.821657 2.497603 -0.084204 11 1 0 -1.821345 -2.497724 -0.083921 12 1 0 -3.757685 -1.235523 0.848554 13 1 0 -3.757836 1.235265 0.848416 14 6 0 0.535061 -1.350930 -0.926237 15 1 0 1.052235 -1.140601 -1.862592 16 1 0 0.636351 -2.401718 -0.671522 17 6 0 0.534888 1.350994 -0.926418 18 1 0 1.052143 1.140611 -1.862697 19 1 0 0.636098 2.401795 -0.671751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.438985 0.000000 3 O 1.437069 2.525344 0.000000 4 C 3.836047 3.941140 5.100225 0.000000 5 C 2.703506 3.226768 3.880133 1.426490 0.000000 6 C 2.703418 3.226846 3.879999 2.458219 1.422252 7 C 3.835912 3.941256 5.100008 2.818062 2.458226 8 C 4.671220 4.526346 6.042083 2.429679 2.816230 9 C 4.671273 4.526292 6.042173 1.376594 2.430672 10 H 4.344264 4.435571 5.490342 1.088737 2.172725 11 H 4.344054 4.435756 5.489985 3.906723 3.438803 12 H 5.635993 5.355802 7.012574 3.402703 3.905146 13 H 5.636071 5.355723 7.012710 2.148382 3.425793 14 C 2.166925 3.067043 2.961878 3.731745 2.430349 15 H 2.525490 3.748648 2.855000 4.238582 2.837115 16 H 2.802661 3.452491 3.450151 4.578271 3.395818 17 C 2.167163 3.066918 2.962241 2.512314 1.436573 18 H 2.525610 3.748514 2.855254 3.396635 2.191989 19 H 2.802907 3.452195 3.450631 2.724692 2.167874 6 7 8 9 10 6 C 0.000000 7 C 1.426483 0.000000 8 C 2.430664 1.376594 0.000000 9 C 2.816217 2.429676 1.422368 0.000000 10 H 3.438796 3.906723 3.423948 2.149005 0.000000 11 H 2.172722 1.088738 2.149004 3.423945 4.995326 12 H 3.425785 2.148382 1.089211 2.168122 4.307490 13 H 3.905134 3.402700 2.168121 1.089212 2.492403 14 C 1.436588 2.512308 3.748110 4.229829 4.590679 15 H 2.191976 3.396604 4.588437 4.929350 4.965727 16 H 2.167887 2.724674 4.071809 4.838598 5.512720 17 C 2.430342 3.731739 4.229831 3.748112 2.752696 18 H 2.837125 4.238592 4.929372 4.588464 3.641866 19 H 3.395799 4.578256 4.838599 4.071820 2.528823 11 12 13 14 15 11 H 0.000000 12 H 2.492402 0.000000 13 H 4.307488 2.470788 0.000000 14 C 2.752686 4.646597 5.316649 0.000000 15 H 3.641828 5.522196 6.010914 1.090169 0.000000 16 H 2.528787 4.793558 5.903113 1.085953 1.783822 17 C 4.590672 5.316651 4.646602 2.701924 2.711479 18 H 4.965729 6.010935 5.522227 2.711477 2.281212 19 H 5.512700 5.903113 4.793575 3.762701 3.760298 16 17 18 19 16 H 0.000000 17 C 3.762727 0.000000 18 H 3.760303 1.090153 0.000000 19 H 4.803513 1.085947 1.783825 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1125925 0.7128612 0.6641196 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6229274772 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_IRC.chk" B after Tr= 0.000000 0.000000 0.000116 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) = -0.166390827633E-01 A.U. after 17 cycles NFock= 16 Conv=0.65D-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=4.51D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=2.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.03D-04 Max=5.16D-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=5.68D-06 Max=7.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.13D-07 Max=4.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=6.02D-08 Max=7.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.16D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=1.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.043517408 0.000022652 -0.048254499 2 8 0.001404778 -0.000014425 -0.013086031 3 8 -0.007890352 0.000000617 0.003160814 4 6 0.003235715 -0.000916839 -0.004669816 5 6 -0.004780847 -0.002644158 0.006773198 6 6 -0.004781189 0.002642763 0.006773959 7 6 0.003233400 0.000915882 -0.004669804 8 6 -0.002022015 0.004041290 -0.000533544 9 6 -0.002020751 -0.004041286 -0.000533370 10 1 0.000109543 -0.000102280 -0.000081504 11 1 0.000109273 0.000102223 -0.000081531 12 1 0.000171119 -0.000117630 0.000063982 13 1 0.000171208 0.000117762 0.000063884 14 6 0.028520531 0.020120857 0.026134599 15 1 -0.002184715 -0.001571789 -0.001115114 16 1 0.001948395 0.001619574 0.002518829 17 6 0.028529150 -0.020125915 0.026133189 18 1 -0.002185989 0.001571123 -0.001116986 19 1 0.001950153 -0.001620420 0.002519745 ------------------------------------------------------------------- Cartesian Forces: Max 0.048254499 RMS 0.012263680 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 = 0.000004996 at pt 29 Maximum DWI gradient std dev = 0.003803936 at pt 47 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24419 NET REACTION COORDINATE UP TO THIS POINT = 1.70924 # 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 16 0 1.705281 0.000002 0.283074 2 8 0 1.385169 0.000399 1.687910 3 8 0 3.063580 -0.000155 -0.190205 4 6 0 -1.832784 1.408590 -0.094612 5 6 0 -0.722626 0.710037 -0.643832 6 6 0 -0.722548 -0.710082 -0.643750 7 6 0 -1.832609 -1.408714 -0.094451 8 6 0 -2.902812 -0.709448 0.425008 9 6 0 -2.902898 0.709248 0.424928 10 1 0 -1.821120 2.497100 -0.084662 11 1 0 -1.820811 -2.497221 -0.084379 12 1 0 -3.756738 -1.236189 0.848898 13 1 0 -3.756889 1.235932 0.848760 14 6 0 0.548285 -1.341478 -0.913856 15 1 0 1.040885 -1.149166 -1.868565 16 1 0 0.647383 -2.392652 -0.657255 17 6 0 0.548117 1.341540 -0.914037 18 1 0 1.040786 1.149173 -1.868681 19 1 0 0.647139 2.392725 -0.657479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.440846 0.000000 3 O 1.438391 2.518805 0.000000 4 C 3.826836 3.938986 5.095888 0.000000 5 C 2.694075 3.222329 3.878853 1.421995 0.000000 6 C 2.693989 3.222405 3.878719 2.454170 1.420119 7 C 3.826706 3.939100 5.095672 2.817304 2.454178 8 C 4.664546 4.526100 6.039819 2.429208 2.812573 9 C 4.664597 4.526048 6.039909 1.379908 2.428134 10 H 4.336616 4.433488 5.487050 1.088618 2.170934 11 H 4.336412 4.433669 5.486694 3.905843 3.435914 12 H 5.628675 5.354652 7.008869 3.403920 3.901522 13 H 5.628750 5.354575 7.009005 2.149870 3.422156 14 C 2.137955 3.044699 2.941008 3.728743 2.428341 15 H 2.528154 3.753471 2.868521 4.236390 2.840172 16 H 2.779957 3.430863 3.432227 4.573537 3.391723 17 C 2.138184 3.044576 2.941366 2.518857 1.444505 18 H 2.528279 3.753348 2.868785 3.387038 2.191510 19 H 2.780184 3.430563 3.432696 2.726785 2.169765 6 7 8 9 10 6 C 0.000000 7 C 1.421989 0.000000 8 C 2.428126 1.379908 0.000000 9 C 2.812560 2.429205 1.418696 0.000000 10 H 3.435907 3.905843 3.422247 2.150893 0.000000 11 H 2.170931 1.088618 2.150892 3.422244 4.994322 12 H 3.422148 2.149870 1.089187 2.166453 4.307621 13 H 3.901510 3.403917 2.166452 1.089188 2.491791 14 C 1.444519 2.518849 3.755275 4.231842 4.586538 15 H 2.191498 3.387007 4.583293 4.926178 4.966753 16 H 2.169777 2.726764 4.075335 4.837085 5.507363 17 C 2.428333 3.728737 4.231844 3.755279 2.763415 18 H 2.840182 4.236399 4.926200 4.583320 3.631823 19 H 3.391702 4.573520 4.837087 4.075348 2.536004 11 12 13 14 15 11 H 0.000000 12 H 2.491791 0.000000 13 H 4.307619 2.472121 0.000000 14 C 2.763401 4.653129 5.318306 0.000000 15 H 3.631786 5.514468 6.007593 1.091379 0.000000 16 H 2.535961 4.796059 5.901890 1.086568 1.779993 17 C 4.586528 5.318308 4.653137 2.683019 2.712482 18 H 4.966755 6.007614 5.514499 2.712488 2.298338 19 H 5.507340 5.901891 4.796081 3.744299 3.763875 16 17 18 19 16 H 0.000000 17 C 3.744326 0.000000 18 H 3.763886 1.091363 0.000000 19 H 4.785377 1.086562 1.779997 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1288511 0.7146540 0.6654505 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9227505984 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_IRC.chk" B after Tr= 0.000024 0.000000 0.000169 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) = -0.224069220008E-01 A.U. after 15 cycles NFock= 14 Conv=0.75D-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=4.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.71D-04 Max=4.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.07D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.31D-05 Max=2.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.58D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.15D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.04D-08 Max=8.77D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-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 16 -0.045776273 0.000023355 -0.051420336 2 8 0.001060425 -0.000014771 -0.014765849 3 8 -0.008903990 0.000001174 0.003009029 4 6 0.003113573 -0.000721188 -0.004837620 5 6 -0.003834352 -0.001838625 0.007434839 6 6 -0.003834722 0.001837266 0.007435761 7 6 0.003111151 0.000720144 -0.004837445 8 6 -0.002067850 0.003920292 -0.000780882 9 6 -0.002066535 -0.003920269 -0.000780718 10 1 0.000090716 -0.000083531 -0.000088334 11 1 0.000090434 0.000083455 -0.000088353 12 1 0.000177131 -0.000128781 0.000062188 13 1 0.000177224 0.000128930 0.000062104 14 6 0.029297571 0.021354524 0.027875444 15 1 -0.002090912 -0.001616967 -0.000805636 16 1 0.002119655 0.001726629 0.002728718 17 6 0.029307518 -0.021360493 0.027874865 18 1 -0.002092214 0.001616367 -0.000807398 19 1 0.002121451 -0.001727509 0.002729623 ------------------------------------------------------------------- Cartesian Forces: Max 0.051420336 RMS 0.012930553 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 = 0.000004364 at pt 67 Maximum DWI gradient std dev = 0.003181017 at pt 47 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24419 NET REACTION COORDINATE UP TO THIS POINT = 1.95342 # 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 16 0 1.697614 0.000006 0.274406 2 8 0 1.385447 0.000394 1.682793 3 8 0 3.060501 -0.000154 -0.189258 4 6 0 -1.831445 1.408322 -0.096755 5 6 0 -0.724108 0.709361 -0.640428 6 6 0 -0.724030 -0.709407 -0.640345 7 6 0 -1.831272 -1.408446 -0.096593 8 6 0 -2.903720 -0.707767 0.424606 9 6 0 -2.903805 0.707567 0.424525 10 1 0 -1.820710 2.496724 -0.085152 11 1 0 -1.820402 -2.496845 -0.084869 12 1 0 -3.755812 -1.236878 0.849198 13 1 0 -3.755963 1.236621 0.849059 14 6 0 0.561205 -1.331946 -0.901282 15 1 0 1.030627 -1.157561 -1.872490 16 1 0 0.658809 -2.383449 -0.642493 17 6 0 0.561041 1.332006 -0.901463 18 1 0 1.030522 1.157565 -1.872615 19 1 0 0.658575 2.383517 -0.642713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.442568 0.000000 3 O 1.439599 2.512047 0.000000 4 C 3.817770 3.936680 5.091512 0.000000 5 C 2.684183 3.217175 3.876884 1.417859 0.000000 6 C 2.684100 3.217248 3.876750 2.450843 1.418768 7 C 3.817644 3.936792 5.091297 2.816768 2.450852 8 C 4.657872 4.525647 6.037340 2.428873 2.809494 9 C 4.657921 4.525596 6.037428 1.383020 2.425945 10 H 4.329143 4.431336 5.483745 1.088517 2.169224 11 H 4.328947 4.431512 5.483391 3.905201 3.433696 12 H 5.621398 5.353342 7.004998 3.405157 3.898469 13 H 5.621471 5.353267 7.005133 2.151235 3.418877 14 C 2.108973 3.021912 2.920125 3.725736 2.426316 15 H 2.528635 3.755901 2.879800 4.234200 2.842968 16 H 2.756933 3.408470 3.413743 4.569105 3.387910 17 C 2.109192 3.021790 2.920477 2.525345 1.451700 18 H 2.528765 3.755788 2.880073 3.377486 2.190410 19 H 2.757143 3.408166 3.414200 2.729336 2.171316 6 7 8 9 10 6 C 0.000000 7 C 1.417852 0.000000 8 C 2.425937 1.383020 0.000000 9 C 2.809481 2.428869 1.415334 0.000000 10 H 3.433689 3.905201 3.420749 2.152660 0.000000 11 H 2.169221 1.088517 2.152659 3.420746 4.993569 12 H 3.418869 2.151235 1.089173 2.164978 4.307831 13 H 3.898457 3.405154 2.164977 1.089174 2.491147 14 C 1.451713 2.525335 3.762084 4.233636 4.582390 15 H 2.190398 3.377457 4.577996 4.922879 4.967746 16 H 2.171328 2.729311 4.078998 4.835817 5.502248 17 C 2.426305 3.725728 4.233639 3.762090 2.774107 18 H 2.842978 4.234209 4.922900 4.578021 3.621864 19 H 3.387888 4.569088 4.835819 4.079014 2.543726 11 12 13 14 15 11 H 0.000000 12 H 2.491147 0.000000 13 H 4.307828 2.473499 0.000000 14 C 2.774089 4.659383 5.319696 0.000000 15 H 3.621828 5.506712 6.004197 1.092709 0.000000 16 H 2.543677 4.798817 5.900834 1.087270 1.775934 17 C 4.582379 5.319699 4.659394 2.663952 2.713180 18 H 4.967747 6.004216 5.506741 2.713192 2.315125 19 H 5.502223 5.900836 4.798843 3.725723 3.766963 16 17 18 19 16 H 0.000000 17 C 3.725752 0.000000 18 H 3.766981 1.092693 0.000000 19 H 4.766966 1.087263 1.775940 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1454921 0.7165225 0.6667874 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2362314481 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_IRC.chk" B after Tr= 0.000052 0.000000 0.000222 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) = -0.283727578706E-01 A.U. after 17 cycles NFock= 16 Conv=0.54D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.11D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.40D-04 Max=4.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.56D-05 Max=1.10D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.48D-06 Max=5.47D-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=5.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.45D-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 16 -0.046727868 0.000023937 -0.053224081 2 8 0.000599883 -0.000014899 -0.016169311 3 8 -0.009708807 0.000001738 0.002695469 4 6 0.002890405 -0.000478922 -0.004840426 5 6 -0.002695492 -0.001106717 0.007965766 6 6 -0.002696036 0.001105358 0.007966762 7 6 0.002887886 0.000477773 -0.004840100 8 6 -0.002029043 0.003636709 -0.001061832 9 6 -0.002027718 -0.003636632 -0.001061701 10 1 0.000067586 -0.000060341 -0.000099054 11 1 0.000067294 0.000060267 -0.000099061 12 1 0.000175249 -0.000134331 0.000051646 13 1 0.000175365 0.000134485 0.000051562 14 6 0.029165866 0.021875617 0.028894062 15 1 -0.001897954 -0.001608993 -0.000450168 16 1 0.002236854 0.001782992 0.002888445 17 6 0.029177069 -0.021882575 0.028894457 18 1 -0.001899192 0.001608419 -0.000451751 19 1 0.002238653 -0.001783884 0.002889318 ------------------------------------------------------------------- Cartesian Forces: Max 0.053224081 RMS 0.013245039 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 = 0.000003770 at pt 67 Maximum DWI gradient std dev = 0.002678505 at pt 47 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24419 NET REACTION COORDINATE UP TO THIS POINT = 2.19761 # 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 16 0 1.689952 0.000010 0.265620 2 8 0 1.385556 0.000389 1.677309 3 8 0 3.057221 -0.000153 -0.188446 4 6 0 -1.830230 1.408166 -0.098850 5 6 0 -0.725056 0.708990 -0.636847 6 6 0 -0.724979 -0.709037 -0.636763 7 6 0 -1.830058 -1.408291 -0.098689 8 6 0 -2.904587 -0.706251 0.424078 9 6 0 -2.904671 0.706051 0.423998 10 1 0 -1.820426 2.496474 -0.085705 11 1 0 -1.820119 -2.496596 -0.085422 12 1 0 -3.754921 -1.237575 0.849419 13 1 0 -3.755071 1.237319 0.849280 14 6 0 0.573792 -1.322411 -0.888518 15 1 0 1.021600 -1.165767 -1.874434 16 1 0 0.670602 -2.374154 -0.627156 17 6 0 0.573634 1.322467 -0.888699 18 1 0 1.021489 1.165768 -1.874568 19 1 0 0.670377 2.374218 -0.627371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.444134 0.000000 3 O 1.440694 2.505095 0.000000 4 C 3.808861 3.934191 5.087098 0.000000 5 C 2.673829 3.211249 3.874218 1.414106 0.000000 6 C 2.673749 3.211320 3.874085 2.448158 1.418027 7 C 3.808740 3.934301 5.086885 2.816457 2.448167 8 C 4.651204 4.524959 6.034642 2.428674 2.806924 9 C 4.651251 4.524909 6.034730 1.385915 2.424071 10 H 4.321865 4.429106 5.480433 1.088432 2.167647 11 H 4.321675 4.429279 5.480081 3.904799 3.432057 12 H 5.614186 5.351866 7.000975 3.406405 3.895919 13 H 5.614256 5.351792 7.001109 2.152476 3.415947 14 C 2.080059 2.998705 2.899290 3.722761 2.424240 15 H 2.526967 3.755964 2.888764 4.232112 2.845549 16 H 2.733639 3.385288 3.394745 4.564999 3.384337 17 C 2.080267 2.998584 2.899635 2.531752 1.458211 18 H 2.527100 3.755859 2.889045 3.368120 2.188840 19 H 2.733830 3.384980 3.395190 2.732329 2.172627 6 7 8 9 10 6 C 0.000000 7 C 1.414100 0.000000 8 C 2.424063 1.385914 0.000000 9 C 2.806910 2.428670 1.412302 0.000000 10 H 3.432051 3.904799 3.419464 2.154298 0.000000 11 H 2.167644 1.088432 2.154297 3.419460 4.993071 12 H 3.415939 2.152476 1.089169 2.163698 4.308115 13 H 3.895906 3.406402 2.163697 1.089170 2.490486 14 C 1.458224 2.531739 3.768512 4.235217 4.578283 15 H 2.188829 3.368092 4.572664 4.919563 4.968771 16 H 2.172638 2.732301 4.082765 4.834787 5.497401 17 C 2.424227 3.722753 4.235221 3.768521 2.784711 18 H 2.845558 4.232120 4.919583 4.572688 3.612104 19 H 3.384312 4.564981 4.834790 4.082784 2.551950 11 12 13 14 15 11 H 0.000000 12 H 2.490486 0.000000 13 H 4.308112 2.474894 0.000000 14 C 2.784688 4.665338 5.320829 0.000000 15 H 3.612069 5.499063 6.000836 1.094121 0.000000 16 H 2.551893 4.801806 5.899931 1.088047 1.771752 17 C 4.578270 5.320832 4.665352 2.644878 2.713606 18 H 4.968772 6.000854 5.499090 2.713625 2.331535 19 H 5.497373 5.899934 4.801836 3.707101 3.769618 16 17 18 19 16 H 0.000000 17 C 3.707131 0.000000 18 H 3.769643 1.094105 0.000000 19 H 4.748372 1.088040 1.771760 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1625073 0.7184694 0.6681288 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5632282247 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_IRC.chk" B after Tr= 0.000082 0.000000 0.000275 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) = -0.343907377315E-01 A.U. after 16 cycles NFock= 15 Conv=0.97D-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=3.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.47D-05 Max=9.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.58D-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=4.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.67D-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 16 -0.046525389 0.000024304 -0.053785320 2 8 0.000046448 -0.000014817 -0.017267090 3 8 -0.010287100 0.000002319 0.002235708 4 6 0.002619120 -0.000219832 -0.004717219 5 6 -0.001504847 -0.000514917 0.008393908 6 6 -0.001505672 0.000513533 0.008394872 7 6 0.002616477 0.000218620 -0.004716738 8 6 -0.001924208 0.003253707 -0.001365202 9 6 -0.001922843 -0.003253582 -0.001365142 10 1 0.000043345 -0.000035589 -0.000114114 11 1 0.000043042 0.000035497 -0.000114108 12 1 0.000166828 -0.000134426 0.000032533 13 1 0.000166952 0.000134595 0.000032455 14 6 0.028320416 0.021726014 0.029268174 15 1 -0.001641008 -0.001567778 -0.000091869 16 1 0.002298032 0.001790470 0.003000972 17 6 0.028332721 -0.021733960 0.029269621 18 1 -0.001642113 0.001567207 -0.000093207 19 1 0.002299798 -0.001791366 0.003001765 ------------------------------------------------------------------- Cartesian Forces: Max 0.053785320 RMS 0.013252608 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 = 0.000003286 at pt 67 Maximum DWI gradient std dev = 0.002290356 at pt 47 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24419 NET REACTION COORDINATE UP TO THIS POINT = 2.44179 # 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 16 0 1.682316 0.000014 0.256728 2 8 0 1.385471 0.000384 1.671446 3 8 0 3.053747 -0.000153 -0.187799 4 6 0 -1.829126 1.408123 -0.100894 5 6 0 -0.725491 0.708849 -0.633053 6 6 0 -0.725414 -0.708896 -0.632969 7 6 0 -1.828955 -1.408248 -0.100732 8 6 0 -2.905406 -0.704900 0.423407 9 6 0 -2.905490 0.704700 0.423326 10 1 0 -1.820262 2.496351 -0.086355 11 1 0 -1.819957 -2.496473 -0.086072 12 1 0 -3.754078 -1.238268 0.849519 13 1 0 -3.754228 1.238013 0.849380 14 6 0 0.586030 -1.312961 -0.875566 15 1 0 1.013881 -1.173823 -1.874511 16 1 0 0.682713 -2.364826 -0.611158 17 6 0 0.585877 1.313013 -0.875746 18 1 0 1.013765 1.173820 -1.874651 19 1 0 0.682497 2.364884 -0.611370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445526 0.000000 3 O 1.441675 2.497987 0.000000 4 C 3.800117 3.931482 5.082641 0.000000 5 C 2.663023 3.204496 3.870862 1.410740 0.000000 6 C 2.662946 3.204566 3.870730 2.446028 1.417744 7 C 3.800001 3.931589 5.082429 2.816372 2.446037 8 C 4.644554 4.524008 6.031728 2.428608 2.804785 9 C 4.644600 4.523960 6.031815 1.388586 2.422468 10 H 4.314795 4.426786 5.477115 1.088361 2.166233 11 H 4.314613 4.426956 5.476765 3.904635 3.430908 12 H 5.607061 5.350214 6.996817 3.407655 3.893793 13 H 5.607128 5.350142 6.996950 2.153596 3.413337 14 C 2.051301 2.975106 2.878561 3.719865 2.422109 15 H 2.523268 3.753753 2.895437 4.230231 2.847997 16 H 2.710148 3.361305 3.375310 4.561233 3.380975 17 C 2.051498 2.974985 2.878898 2.538046 1.464104 18 H 2.523402 3.753655 2.895723 3.359038 2.186956 19 H 2.710322 3.360994 3.375743 2.735731 2.173788 6 7 8 9 10 6 C 0.000000 7 C 1.410735 0.000000 8 C 2.422460 1.388585 0.000000 9 C 2.804772 2.428604 1.409599 0.000000 10 H 3.430901 3.904635 3.418391 2.155808 0.000000 11 H 2.166231 1.088361 2.155807 3.418388 4.992824 12 H 3.413329 2.153595 1.089173 2.162606 4.308466 13 H 3.893780 3.407651 2.162605 1.089174 2.489826 14 C 1.464115 2.538030 3.774546 4.236601 4.574271 15 H 2.186946 3.359012 4.567399 4.916338 4.969914 16 H 2.173799 2.735698 4.086597 4.833978 5.492844 17 C 2.422094 3.719855 4.236606 3.774557 2.795162 18 H 2.848006 4.230239 4.916356 4.567421 3.602610 19 H 3.380947 4.561214 4.833982 4.086619 2.560611 11 12 13 14 15 11 H 0.000000 12 H 2.489826 0.000000 13 H 4.308463 2.476281 0.000000 14 C 2.795135 4.670978 5.321723 0.000000 15 H 3.602577 5.491624 5.997616 1.095586 0.000000 16 H 2.560548 4.804979 5.899157 1.088889 1.767546 17 C 4.574255 5.321728 4.670995 2.625974 2.713867 18 H 4.969915 5.997633 5.491650 2.713892 2.347644 19 H 5.492815 5.899161 4.805013 3.688584 3.771975 16 17 18 19 16 H 0.000000 17 C 3.688615 0.000000 18 H 3.772006 1.095570 0.000000 19 H 4.729710 1.088882 1.767556 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1798767 0.7204966 0.6694719 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9032550612 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_IRC.chk" B after Tr= 0.000112 0.000000 0.000325 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) = -0.403361318407E-01 A.U. after 17 cycles NFock= 16 Conv=0.33D-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=3.85D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.57D-04 Max=1.32D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.86D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=8.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.53D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.55D-07 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 46 RMS=1.88D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=4.09D-08 Max=4.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.84D-09 Max=7.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.045292274 0.000024487 -0.053204737 2 8 -0.000578600 -0.000014558 -0.018035848 3 8 -0.010628157 0.000002891 0.001644236 4 6 0.002337011 0.000032946 -0.004499524 5 6 -0.000356917 -0.000077660 0.008736878 6 6 -0.000358108 0.000076204 0.008737727 7 6 0.002334217 -0.000034223 -0.004498908 8 6 -0.001769833 0.002820687 -0.001681251 9 6 -0.001768431 -0.002820491 -0.001681282 10 1 0.000020311 -0.000011365 -0.000133408 11 1 0.000019997 0.000011266 -0.000133386 12 1 0.000153052 -0.000129553 0.000005175 13 1 0.000153193 0.000129732 0.000005093 14 6 0.026908502 0.020950520 0.029059735 15 1 -0.001351303 -0.001510699 0.000239603 16 1 0.002303062 0.001751659 0.003069212 17 6 0.026921729 -0.020959393 0.029062247 18 1 -0.001352215 0.001510091 0.000238528 19 1 0.002304765 -0.001752541 0.003069907 ------------------------------------------------------------------- Cartesian Forces: Max 0.053204737 RMS 0.012988384 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= -0.0001214172 Current lowest Hessian eigenvalue = 0.0003974360 Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002925 at pt 67 Maximum DWI gradient std dev = 0.001998711 at pt 47 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24419 NET REACTION COORDINATE UP TO THIS POINT = 2.68598 # 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 16 0 1.674732 0.000018 0.247745 2 8 0 1.385159 0.000379 1.665195 3 8 0 3.050088 -0.000151 -0.187355 4 6 0 -1.828115 1.408190 -0.102885 5 6 0 -0.725432 0.708873 -0.629002 6 6 0 -0.725356 -0.708921 -0.628918 7 6 0 -1.827945 -1.408315 -0.102723 8 6 0 -2.906172 -0.703709 0.422568 9 6 0 -2.906256 0.703509 0.422488 10 1 0 -1.820211 2.496349 -0.087141 11 1 0 -1.819908 -2.496472 -0.086858 12 1 0 -3.753295 -1.238944 0.849453 13 1 0 -3.753444 1.238690 0.849313 14 6 0 0.597901 -1.303696 -0.862427 15 1 0 1.007492 -1.181825 -1.872852 16 1 0 0.695083 -2.355530 -0.594403 17 6 0 0.597755 1.303744 -0.862605 18 1 0 1.007372 1.181819 -1.872997 19 1 0 0.694876 2.355584 -0.594611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446726 0.000000 3 O 1.442538 2.490769 0.000000 4 C 3.791546 3.928506 5.078132 0.000000 5 C 2.651782 3.196857 3.866823 1.407747 0.000000 6 C 2.651708 3.196925 3.866692 2.444370 1.417794 7 C 3.791435 3.928612 5.077922 2.816505 2.444379 8 C 4.637939 4.522763 6.028601 2.428668 2.803001 9 C 4.637983 4.522715 6.028688 1.391035 2.421084 10 H 4.307951 4.424357 5.473789 1.088302 2.164999 11 H 4.307775 4.424523 5.473443 3.904703 3.430165 12 H 5.600050 5.348371 6.992539 3.408898 3.892014 13 H 5.600115 5.348300 6.992672 2.154601 3.411008 14 C 2.022799 2.951145 2.858001 3.717093 2.419945 15 H 2.517716 3.749401 2.899905 4.228667 2.850426 16 H 2.686547 3.336509 3.355525 4.557817 3.377814 17 C 2.022983 2.951023 2.858329 2.544195 1.469444 18 H 2.517850 3.749310 2.900195 3.350302 2.184906 19 H 2.686702 3.336195 3.355946 2.739495 2.174883 6 7 8 9 10 6 C 0.000000 7 C 1.407741 0.000000 8 C 2.421076 1.391034 0.000000 9 C 2.802987 2.428663 1.407218 0.000000 10 H 3.430158 3.904703 3.417526 2.157195 0.000000 11 H 2.164997 1.088302 2.157194 3.417523 4.992821 12 H 3.411000 2.154600 1.089186 2.161690 4.308879 13 H 3.892001 3.408894 2.161688 1.089186 2.489185 14 C 1.469454 2.544175 3.780176 4.237806 4.570413 15 H 2.184897 3.350277 4.562271 4.913297 4.971280 16 H 2.174893 2.739458 4.090450 4.833366 5.488601 17 C 2.419928 3.717083 4.237811 3.780190 2.805389 18 H 2.850434 4.228674 4.913315 4.562292 3.593396 19 H 3.377784 4.557797 4.833371 4.090475 2.569630 11 12 13 14 15 11 H 0.000000 12 H 2.489185 0.000000 13 H 4.308876 2.477634 0.000000 14 C 2.805356 4.676285 5.322405 0.000000 15 H 3.593363 5.484460 5.994630 1.097076 0.000000 16 H 2.569561 4.808279 5.898485 1.089786 1.763410 17 C 4.570396 5.322410 4.676305 2.607441 2.714136 18 H 4.971280 5.994646 5.484485 2.714167 2.363644 19 H 5.488569 5.898490 4.808317 3.670349 3.774240 16 17 18 19 16 H 0.000000 17 C 3.670380 0.000000 18 H 3.774276 1.097061 0.000000 19 H 4.711114 1.089780 1.763420 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1975703 0.7226065 0.6708131 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2555882352 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_IRC.chk" B after Tr= 0.000142 0.000000 0.000373 Rot= 1.000000 0.000000 0.000013 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) = -0.460996428488E-01 A.U. after 16 cycles NFock= 15 Conv=0.88D-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=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.21D-04 Max=1.17D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.67D-05 Max=7.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.15D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.62D-07 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=1.74D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.79D-08 Max=3.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.02D-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 16 -0.043125441 0.000024417 -0.051566613 2 8 -0.001254971 -0.000014138 -0.018455232 3 8 -0.010725061 0.000003457 0.000935244 4 6 0.002068106 0.000262885 -0.004211031 5 6 0.000688786 0.000218513 0.009002725 6 6 0.000687179 -0.000220081 0.009003380 7 6 0.002065120 -0.000264208 -0.004210296 8 6 -0.001580552 0.002374225 -0.002001323 9 6 -0.001579089 -0.002373951 -0.002001471 10 1 -0.000000049 0.000010900 -0.000156373 11 1 -0.000000379 -0.000011012 -0.000156334 12 1 0.000134881 -0.000120343 -0.000030107 13 1 0.000135037 0.000120536 -0.000030194 14 6 0.025037781 0.019593698 0.028316191 15 1 -0.001054955 -0.001451759 0.000525328 16 1 0.002252970 0.001669599 0.003095653 17 6 0.025051691 -0.019603373 0.028319712 18 1 -0.001055636 0.001451087 0.000524520 19 1 0.002254583 -0.001670451 0.003096221 ------------------------------------------------------------------- Cartesian Forces: Max 0.051566613 RMS 0.012479507 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 = 0.000002662 at pt 67 Maximum DWI gradient std dev = 0.001789044 at pt 71 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24419 NET REACTION COORDINATE UP TO THIS POINT = 2.93017 # 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 16 0 1.667229 0.000023 0.238688 2 8 0 1.384581 0.000374 1.658539 3 8 0 3.046252 -0.000150 -0.187163 4 6 0 -1.827176 1.408363 -0.104826 5 6 0 -0.724897 0.709015 -0.624636 6 6 0 -0.724822 -0.709064 -0.624552 7 6 0 -1.827008 -1.408489 -0.104663 8 6 0 -2.906881 -0.702671 0.421534 9 6 0 -2.906963 0.702471 0.421453 10 1 0 -1.820263 2.496465 -0.088107 11 1 0 -1.819961 -2.496589 -0.087824 12 1 0 -3.752588 -1.239592 0.849159 13 1 0 -3.752735 1.239339 0.849019 14 6 0 0.609387 -1.294737 -0.849097 15 1 0 1.002415 -1.189928 -1.869586 16 1 0 0.707643 -2.346344 -0.576760 17 6 0 0.609248 1.294780 -0.849273 18 1 0 1.002291 1.189918 -1.869735 19 1 0 0.707445 2.346394 -0.576965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.447711 0.000000 3 O 1.443279 2.483499 0.000000 4 C 3.783159 3.925210 5.073559 0.000000 5 C 2.640126 3.188253 3.862107 1.405101 0.000000 6 C 2.640055 3.188320 3.861977 2.443112 1.418079 7 C 3.783052 3.925313 5.073351 2.816852 2.443122 8 C 4.631381 4.521183 6.025267 2.428843 2.801496 9 C 4.631422 4.521136 6.025352 1.393266 2.419867 10 H 4.301351 4.421794 5.470454 1.088253 2.163947 11 H 4.301183 4.421957 5.470111 3.904995 3.429757 12 H 5.593186 5.346318 6.988162 3.410126 3.890508 13 H 5.593247 5.346248 6.988293 2.155496 3.408916 14 C 1.994670 2.926854 2.837679 3.714503 2.417793 15 H 2.510534 3.743065 2.902308 4.227539 2.852980 16 H 2.662930 3.310875 3.335492 4.554762 3.374861 17 C 1.994839 2.926730 2.837997 2.550150 1.474288 18 H 2.510666 3.742977 2.902601 3.341932 2.182824 19 H 2.663068 3.310558 3.335901 2.743560 2.175979 6 7 8 9 10 6 C 0.000000 7 C 1.405096 0.000000 8 C 2.419859 1.393265 0.000000 9 C 2.801482 2.428838 1.405142 0.000000 10 H 3.429749 3.904995 3.416862 2.158468 0.000000 11 H 2.163944 1.088253 2.158467 3.416859 4.993054 12 H 3.408908 2.155495 1.089205 2.160931 4.309347 13 H 3.890494 3.410122 2.160930 1.089206 2.488578 14 C 1.474296 2.550126 3.785391 4.238852 4.566785 15 H 2.182816 3.341909 4.557328 4.910527 4.972994 16 H 2.175989 2.743520 4.094268 4.832917 5.484696 17 C 2.417774 3.714492 4.238858 3.785408 2.815305 18 H 2.852987 4.227545 4.910543 4.557348 3.584421 19 H 3.374829 4.554741 4.832923 4.094297 2.578916 11 12 13 14 15 11 H 0.000000 12 H 2.488578 0.000000 13 H 4.309344 2.478931 0.000000 14 C 2.815265 4.681233 5.322899 0.000000 15 H 3.584389 5.477599 5.991962 1.098569 0.000000 16 H 2.578840 4.811632 5.897876 1.090733 1.759428 17 C 4.566765 5.322906 4.681257 2.589518 2.714663 18 H 4.972992 5.991976 5.477622 2.714699 2.379847 19 H 5.484662 5.897882 4.811674 3.652603 3.776698 16 17 18 19 16 H 0.000000 17 C 3.652634 0.000000 18 H 3.776739 1.098554 0.000000 19 H 4.692738 1.090727 1.759439 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2155460 0.7248025 0.6721475 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6192697241 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_IRC.chk" B after Tr= 0.000169 0.000000 0.000419 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) = -0.515836618238E-01 A.U. after 16 cycles NFock= 15 Conv=0.86D-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=4.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.89D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.45D-04 Max=2.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.95D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.34D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.83D-06 Max=3.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.82D-07 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.60D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.50D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.37D-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 16 -0.040104422 0.000024057 -0.048946851 2 8 -0.001962110 -0.000013577 -0.018506029 3 8 -0.010572755 0.000004003 0.000123408 4 6 0.001826463 0.000459106 -0.003868803 5 6 0.001596426 0.000398992 0.009191518 6 6 0.001594382 -0.000400713 0.009191925 7 6 0.001823248 -0.000460472 -0.003867973 8 6 -0.001369831 0.001940593 -0.002317409 9 6 -0.001368291 -0.001940226 -0.002317682 10 1 -0.000016978 0.000030107 -0.000182057 11 1 -0.000017326 -0.000030227 -0.000182002 12 1 0.000112845 -0.000107591 -0.000072910 13 1 0.000113019 0.000107797 -0.000073007 14 6 0.022788616 0.017701681 0.027075466 15 1 -0.000773059 -0.001401512 0.000754333 16 1 0.002149419 0.001547680 0.003082010 17 6 0.022802923 -0.017711966 0.027079852 18 1 -0.000773490 0.001400755 0.000753772 19 1 0.002150922 -0.001548485 0.003082439 ------------------------------------------------------------------- Cartesian Forces: Max 0.048946851 RMS 0.011748747 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 = 0.000002477 at pt 29 Maximum DWI gradient std dev = 0.001653380 at pt 71 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24418 NET REACTION COORDINATE UP TO THIS POINT = 3.17435 # 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 16 0 1.659846 0.000027 0.229575 2 8 0 1.383686 0.000369 1.651460 3 8 0 3.042249 -0.000149 -0.187287 4 6 0 -1.826288 1.408639 -0.106717 5 6 0 -0.723894 0.709239 -0.619882 6 6 0 -0.723819 -0.709288 -0.619798 7 6 0 -1.826121 -1.408766 -0.106554 8 6 0 -2.907529 -0.701774 0.420266 9 6 0 -2.907611 0.701575 0.420185 10 1 0 -1.820410 2.496696 -0.089305 11 1 0 -1.820111 -2.496821 -0.089021 12 1 0 -3.751975 -1.240200 0.848560 13 1 0 -3.752121 1.239948 0.848419 14 6 0 0.620458 -1.286232 -0.835571 15 1 0 0.998591 -1.198360 -1.864832 16 1 0 0.720310 -2.337362 -0.558058 17 6 0 0.620326 1.286269 -0.835745 18 1 0 0.998466 1.198344 -1.864985 19 1 0 0.720121 2.337407 -0.558260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.448455 0.000000 3 O 1.443888 2.476252 0.000000 4 C 3.774972 3.921523 5.068908 0.000000 5 C 2.628074 3.178582 3.856709 1.402773 0.000000 6 C 2.628008 3.178649 3.856581 2.442192 1.418526 7 C 3.774871 3.921625 5.068703 2.817405 2.442203 8 C 4.624911 4.519223 6.021732 2.429123 2.800201 9 C 4.624950 4.519177 6.021816 1.395286 2.418764 10 H 4.295023 4.419066 5.467110 1.088213 2.163069 11 H 4.294864 4.419225 5.466770 3.905505 3.429624 12 H 5.586511 5.344031 6.983708 3.411329 3.889204 13 H 5.586570 5.343964 6.983838 2.156287 3.407011 14 C 1.967060 2.902272 2.817686 3.712159 2.415720 15 H 2.501985 3.734911 2.902827 4.226979 2.855834 16 H 2.639409 3.284361 3.315334 4.552076 3.372139 17 C 1.967213 2.902145 2.817993 2.555851 1.478677 18 H 2.502113 3.734826 2.903120 3.333911 2.180832 19 H 2.639528 3.284041 3.315730 2.747854 2.177133 6 7 8 9 10 6 C 0.000000 7 C 1.402768 0.000000 8 C 2.418755 1.395284 0.000000 9 C 2.800186 2.429118 1.403350 0.000000 10 H 3.429617 3.905505 3.416388 2.159640 0.000000 11 H 2.163066 1.088213 2.159639 3.416384 4.993517 12 H 3.407003 2.156286 1.089232 2.160311 4.309864 13 H 3.889189 3.411325 2.160310 1.089233 2.488021 14 C 1.478683 2.555823 3.790172 4.239760 4.563474 15 H 2.180826 3.333889 4.552587 4.908102 4.975209 16 H 2.177142 2.747810 4.097985 4.832588 5.481160 17 C 2.415700 3.712147 4.239769 3.790193 2.824800 18 H 2.855839 4.226984 4.908118 4.552605 3.575587 19 H 3.372106 4.552055 4.832596 4.098016 2.588357 11 12 13 14 15 11 H 0.000000 12 H 2.488022 0.000000 13 H 4.309861 2.480148 0.000000 14 C 2.824755 4.685785 5.323237 0.000000 15 H 3.575555 5.471026 5.989687 1.100039 0.000000 16 H 2.588274 4.814943 5.897285 1.091723 1.755684 17 C 4.563453 5.323245 4.685813 2.572501 2.715785 18 H 4.975206 5.989700 5.471048 2.715824 2.396704 19 H 5.481124 5.897292 4.814988 3.635600 3.779725 16 17 18 19 16 H 0.000000 17 C 3.635631 0.000000 18 H 3.779768 1.100025 0.000000 19 H 4.674769 1.091717 1.755696 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2337441 0.7270894 0.6734680 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9930023929 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_IRC.chk" B after Tr= 0.000194 0.000000 0.000463 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) = -0.567008142783E-01 A.U. after 15 cycles NFock= 14 Conv=0.87D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=3.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.62D-04 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.35D-05 Max=6.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.21D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.55D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.12D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.47D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=3.23D-08 Max=2.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.93D-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 16 -0.036303373 0.000023306 -0.045423841 2 8 -0.002677561 -0.000012884 -0.018169425 3 8 -0.010167152 0.000004527 -0.000775089 4 6 0.001618615 0.000614747 -0.003484674 5 6 0.002344932 0.000491690 0.009296562 6 6 0.002342462 -0.000493598 0.009296681 7 6 0.001615134 -0.000616141 -0.003483776 8 6 -0.001150902 0.001538048 -0.002621468 9 6 -0.001149257 -0.001537576 -0.002621883 10 1 -0.000030234 0.000045659 -0.000209116 11 1 -0.000030606 -0.000045793 -0.000209047 12 1 0.000087232 -0.000092086 -0.000122871 13 1 0.000087423 0.000092310 -0.000122981 14 6 0.020226622 0.015327773 0.025372676 15 1 -0.000522228 -0.001367116 0.000921311 16 1 0.001994482 0.001389843 0.003029005 17 6 0.020240969 -0.015338395 0.025377696 18 1 -0.000522411 0.001366267 0.000920963 19 1 0.001995854 -0.001390580 0.003029276 ------------------------------------------------------------------- Cartesian Forces: Max 0.045423841 RMS 0.010818580 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 = 0.000002321 at pt 29 Maximum DWI gradient std dev = 0.001591819 at pt 71 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24417 NET REACTION COORDINATE UP TO THIS POINT = 3.41852 # 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 16 0 1.652641 0.000032 0.220428 2 8 0 1.382407 0.000364 1.643937 3 8 0 3.038092 -0.000146 -0.187818 4 6 0 -1.825424 1.409017 -0.108561 5 6 0 -0.722418 0.709518 -0.614645 6 6 0 -0.722346 -0.709569 -0.614561 7 6 0 -1.825259 -1.409145 -0.108398 8 6 0 -2.908116 -0.701009 0.418711 9 6 0 -2.908197 0.700810 0.418630 10 1 0 -1.820649 2.497041 -0.090798 11 1 0 -1.820352 -2.497166 -0.090513 12 1 0 -3.751487 -1.240754 0.847546 13 1 0 -3.751632 1.240504 0.847404 14 6 0 0.631064 -1.278372 -0.821841 15 1 0 0.995929 -1.207432 -1.858690 16 1 0 0.732974 -2.328701 -0.538070 17 6 0 0.630939 1.278404 -0.822013 18 1 0 0.995803 1.207411 -1.858844 19 1 0 0.732794 2.328741 -0.538271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.448932 0.000000 3 O 1.444347 2.469133 0.000000 4 C 3.767016 3.917362 5.064169 0.000000 5 C 2.615650 3.167709 3.850616 1.400729 0.000000 6 C 2.615588 3.167775 3.850491 2.441562 1.419087 7 C 3.766921 3.917463 5.063967 2.818162 2.441573 8 C 4.618580 4.516823 6.018012 2.429495 2.799051 9 C 4.618616 4.516778 6.018095 1.397099 2.417718 10 H 4.289016 4.416137 5.463764 1.088179 2.162351 11 H 4.288865 4.416293 5.463428 3.906228 3.429722 12 H 5.580092 5.341486 6.979216 3.412498 3.888035 13 H 5.580146 5.341420 6.979344 2.156975 3.405241 14 C 1.940171 2.877455 2.798148 3.710143 2.413825 15 H 2.492383 3.725122 2.901686 4.227149 2.859207 16 H 2.616124 3.256910 3.295210 4.549771 3.369690 17 C 1.940307 2.877325 2.798442 2.561209 1.482636 18 H 2.492504 3.725037 2.901976 3.326178 2.179040 19 H 2.616224 3.256588 3.295593 2.752275 2.178384 6 7 8 9 10 6 C 0.000000 7 C 1.400724 0.000000 8 C 2.417709 1.397097 0.000000 9 C 2.799035 2.429490 1.401818 0.000000 10 H 3.429714 3.906228 3.416095 2.160723 0.000000 11 H 2.162348 1.088179 2.160722 3.416091 4.994206 12 H 3.405233 2.156974 1.089265 2.159809 4.310421 13 H 3.888020 3.412493 2.159807 1.089265 2.487529 14 C 1.482639 2.561177 3.794485 4.240554 4.560599 15 H 2.179035 3.326156 4.548031 4.906096 4.978119 16 H 2.178393 2.752228 4.101506 4.832322 5.478031 17 C 2.413804 3.710132 4.240564 3.794509 2.833731 18 H 2.859211 4.227153 4.906110 4.548049 3.566726 19 H 3.369655 4.549749 4.832331 4.101540 2.597812 11 12 13 14 15 11 H 0.000000 12 H 2.487530 0.000000 13 H 4.310418 2.481258 0.000000 14 C 2.833679 4.689885 5.323452 0.000000 15 H 3.566693 5.464685 5.987877 1.101460 0.000000 16 H 2.597722 4.818086 5.896647 1.092750 1.752263 17 C 4.560575 5.323461 4.689917 2.556776 2.717959 18 H 4.978114 5.987890 5.464706 2.718001 2.414844 19 H 5.477994 5.896656 4.818135 3.619672 3.783817 16 17 18 19 16 H 0.000000 17 C 3.619702 0.000000 18 H 3.783863 1.101447 0.000000 19 H 4.657442 1.092745 1.752275 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2520746 0.7294726 0.6747637 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3748637713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_IRC.chk" B after Tr= 0.000213 0.000000 0.000507 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) = -0.613747035750E-01 A.U. after 14 cycles NFock= 13 Conv=0.98D-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=8.82D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.85D-05 Max=5.28D-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=3.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.53D-07 Max=9.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.35D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.00D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.50D-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 16 -0.031806547 0.000022083 -0.041092725 2 8 -0.003374547 -0.000012081 -0.017428212 3 8 -0.009505767 0.000005022 -0.001740803 4 6 0.001445271 0.000725715 -0.003066635 5 6 0.002921594 0.000522345 0.009304993 6 6 0.002918745 -0.000524466 0.009304825 7 6 0.001441493 -0.000727131 -0.003065709 8 6 -0.000937628 0.001178658 -0.002904989 9 6 -0.000935862 -0.001178062 -0.002905550 10 1 -0.000039911 0.000057144 -0.000235760 11 1 -0.000040311 -0.000057286 -0.000235676 12 1 0.000058038 -0.000074652 -0.000179477 13 1 0.000058249 0.000074895 -0.000179605 14 6 0.017415373 0.012542577 0.023248783 15 1 -0.000315157 -0.001352245 0.001025093 16 1 0.001790762 0.001201076 0.002936168 17 6 0.017429337 -0.012553177 0.023254097 18 1 -0.000315117 0.001351309 0.001024908 19 1 0.001791986 -0.001201722 0.002936274 ------------------------------------------------------------------- Cartesian Forces: Max 0.041092725 RMS 0.009716086 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 = 0.000002163 at pt 29 Maximum DWI gradient std dev = 0.001613169 at pt 36 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24416 NET REACTION COORDINATE UP TO THIS POINT = 3.66268 # 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 16 0 1.645699 0.000037 0.211282 2 8 0 1.380653 0.000359 1.635951 3 8 0 3.033804 -0.000144 -0.188883 4 6 0 -1.824555 1.409497 -0.110355 5 6 0 -0.720453 0.709838 -0.608804 6 6 0 -0.720383 -0.709890 -0.608720 7 6 0 -1.824393 -1.409626 -0.110191 8 6 0 -2.908646 -0.700361 0.416797 9 6 0 -2.908726 0.700163 0.416716 10 1 0 -1.820976 2.497497 -0.092663 11 1 0 -1.820683 -2.497624 -0.092378 12 1 0 -3.751173 -1.241239 0.845959 13 1 0 -3.751317 1.240992 0.845816 14 6 0 0.641121 -1.271419 -0.807907 15 1 0 0.994293 -1.217575 -1.851236 16 1 0 0.745468 -2.320522 -0.516507 17 6 0 0.641005 1.271444 -0.808075 18 1 0 0.994168 1.217546 -1.851391 19 1 0 0.745297 2.320557 -0.516708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.449114 0.000000 3 O 1.444634 2.462301 0.000000 4 C 3.759347 3.912622 5.059339 0.000000 5 C 2.602890 3.155460 3.843808 1.398933 0.000000 6 C 2.602833 3.155526 3.843686 2.441182 1.419729 7 C 3.759260 3.912721 5.059141 2.819123 2.441194 8 C 4.612467 4.513915 6.014139 2.429948 2.797983 9 C 4.612501 4.513871 6.014220 1.398708 2.416675 10 H 4.283401 4.412962 5.460436 1.088150 2.161776 11 H 4.283261 4.413115 5.460106 3.907164 3.430017 12 H 5.574030 5.338660 6.974750 3.413619 3.886940 13 H 5.574081 5.338595 6.974875 2.157560 3.403553 14 C 1.914294 2.852502 2.779255 3.708565 2.412241 15 H 2.482113 3.713907 2.899165 4.228248 2.863375 16 H 2.593277 3.228471 3.275358 4.547859 3.367570 17 C 1.914412 2.852367 2.779536 2.566099 1.486163 18 H 2.482225 3.713821 2.899451 3.318623 2.177549 19 H 2.593359 3.228148 3.275728 2.756682 2.179752 6 7 8 9 10 6 C 0.000000 7 C 1.398928 0.000000 8 C 2.416666 1.398706 0.000000 9 C 2.797966 2.429942 1.400524 0.000000 10 H 3.430008 3.907164 3.415974 2.161730 0.000000 11 H 2.161773 1.088150 2.161730 3.415970 4.995121 12 H 3.403544 2.157558 1.089303 2.159400 4.311012 13 H 3.886924 3.413613 2.159398 1.089303 2.487120 14 C 1.486164 2.566061 3.798270 4.241256 4.558314 15 H 2.177545 3.318601 4.543613 4.904577 4.981975 16 H 2.179761 2.756631 4.104696 4.832037 5.475362 17 C 2.412220 3.708554 4.241268 3.798298 2.841896 18 H 2.863377 4.228250 4.904591 4.543630 3.557589 19 H 3.367535 4.547838 4.832047 4.104734 2.607082 11 12 13 14 15 11 H 0.000000 12 H 2.487121 0.000000 13 H 4.311009 2.482231 0.000000 14 C 2.841837 4.693446 5.323581 0.000000 15 H 3.557554 5.458467 5.986605 1.102798 0.000000 16 H 2.606987 4.820887 5.895878 1.093810 1.749259 17 C 4.558290 5.323593 4.693482 2.542863 2.721803 18 H 4.981968 5.986618 5.458489 2.721847 2.435121 19 H 5.475324 5.895888 4.820940 3.605266 3.789636 16 17 18 19 16 H 0.000000 17 C 3.605294 0.000000 18 H 3.789683 1.102786 0.000000 19 H 4.641080 1.093805 1.749271 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2703944 0.7319568 0.6760172 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7617386577 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_IRC.chk" B after Tr= 0.000225 0.000000 0.000549 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) = -0.655434608351E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-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=3.39D-03 Max=3.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.16D-04 Max=8.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.60D-05 Max=4.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.00D-05 Max=1.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.12D-06 Max=3.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.04D-07 Max=8.52D-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=2.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.08D-09 Max=7.80D-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 16 -0.026730311 0.000020285 -0.036085693 2 8 -0.004018281 -0.000011181 -0.016271186 3 8 -0.008590543 0.000005477 -0.002747997 4 6 0.001302175 0.000789534 -0.002620384 5 6 0.003317383 0.000512114 0.009198127 6 6 0.003314224 -0.000514455 0.009197697 7 6 0.001298099 -0.000790973 -0.002619475 8 6 -0.000745418 0.000869843 -0.003158408 9 6 -0.000743525 -0.000869101 -0.003159105 10 1 -0.000046273 0.000064214 -0.000259563 11 1 -0.000046709 -0.000064359 -0.000259470 12 1 0.000025031 -0.000056186 -0.000241859 13 1 0.000025266 0.000056447 -0.000242009 14 6 0.014431060 0.009449613 0.020762311 15 1 -0.000160953 -0.001356480 0.001067874 16 1 0.001542152 0.000988571 0.002801966 17 6 0.014444144 -0.009459743 0.020767472 18 1 -0.000160731 0.001355480 0.001067793 19 1 0.001543211 -0.000989102 0.002801908 ------------------------------------------------------------------- Cartesian Forces: Max 0.036085693 RMS 0.008479405 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 = 0.000001970 at pt 33 Maximum DWI gradient std dev = 0.001732716 at pt 36 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24412 NET REACTION COORDINATE UP TO THIS POINT = 3.90680 # 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 16 0 1.639155 0.000042 0.202192 2 8 0 1.378307 0.000353 1.627503 3 8 0 3.029436 -0.000141 -0.190661 4 6 0 -1.823653 1.410079 -0.112085 5 6 0 -0.717969 0.710190 -0.602209 6 6 0 -0.717901 -0.710244 -0.602125 7 6 0 -1.823494 -1.410209 -0.111921 8 6 0 -2.909130 -0.699821 0.414425 9 6 0 -2.909209 0.699623 0.414343 10 1 0 -1.821396 2.498067 -0.094991 11 1 0 -1.821106 -2.498194 -0.094705 12 1 0 -3.751116 -1.241638 0.843571 13 1 0 -3.751257 1.241392 0.843427 14 6 0 0.650494 -1.265727 -0.793784 15 1 0 0.993485 -1.229356 -1.842530 16 1 0 0.757524 -2.313051 -0.493034 17 6 0 0.650387 1.265746 -0.793948 18 1 0 0.993363 1.229318 -1.842686 19 1 0 0.757360 2.313082 -0.493236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.448983 0.000000 3 O 1.444720 2.456002 0.000000 4 C 3.752067 3.907179 5.054440 0.000000 5 C 2.589865 3.141633 3.836272 1.397356 0.000000 6 C 2.589815 3.141700 3.836154 2.441023 1.420434 7 C 3.751987 3.907277 5.054247 2.820288 2.441036 8 C 4.606707 4.510424 6.010179 2.430463 2.796938 9 C 4.606738 4.510381 6.010258 1.400109 2.415578 10 H 4.278300 4.409497 5.457175 1.088124 2.161324 11 H 4.278170 4.409647 5.456852 3.908313 3.430481 12 H 5.568497 5.335548 6.970426 3.414674 3.885858 13 H 5.568543 5.335484 6.970548 2.158036 3.401893 14 C 1.889866 2.827597 2.761310 3.707567 2.411149 15 H 2.471680 3.701541 2.895641 4.230523 2.868678 16 H 2.571189 3.199045 3.256158 4.546349 3.365855 17 C 1.889964 2.827457 2.761575 2.570339 1.489229 18 H 2.471780 3.701453 2.895919 3.311078 2.176451 19 H 2.571252 3.198723 3.256513 2.760855 2.181223 6 7 8 9 10 6 C 0.000000 7 C 1.397350 0.000000 8 C 2.415568 1.400106 0.000000 9 C 2.796920 2.430457 1.399444 0.000000 10 H 3.430472 3.908313 3.416015 2.162673 0.000000 11 H 2.161320 1.088124 2.162673 3.416011 4.996261 12 H 3.401884 2.158033 1.089345 2.159060 4.311625 13 H 3.885841 3.414667 2.159058 1.089345 2.486810 14 C 1.489227 2.570297 3.801439 4.241893 4.556829 15 H 2.176448 3.311056 4.539236 4.903617 4.987096 16 H 2.181231 2.760801 4.107352 4.831611 5.473218 17 C 2.411128 3.707557 4.241908 3.801471 2.849011 18 H 2.868679 4.230524 4.903630 4.539254 3.547820 19 H 3.365821 4.546328 4.831624 4.107393 2.615875 11 12 13 14 15 11 H 0.000000 12 H 2.486812 0.000000 13 H 4.311622 2.483030 0.000000 14 C 2.848946 4.696348 5.323676 0.000000 15 H 3.547784 5.452205 5.985946 1.104009 0.000000 16 H 2.615774 4.823098 5.894854 1.094894 1.746772 17 C 4.556804 5.323689 4.696388 2.531473 2.728144 18 H 4.987086 5.985958 5.452227 2.728188 2.458674 19 H 5.473180 5.894866 4.823155 3.592997 3.798054 16 17 18 19 16 H 0.000000 17 C 3.593023 0.000000 18 H 3.798100 1.103998 0.000000 19 H 4.626133 1.094890 1.746784 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2884665 0.7345401 0.6771998 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1482756297 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_IRC.chk" B after Tr= 0.000226 0.000000 0.000592 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) = -0.691666212502E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.32D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.97D-04 Max=7.73D-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=3.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.24D-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=4.64D-07 Max=7.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.16D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.62D-08 Max=2.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.68D-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 16 -0.021254838 0.000017818 -0.030600569 2 8 -0.004560521 -0.000010209 -0.014705029 3 8 -0.007435707 0.000005887 -0.003759269 4 6 0.001180561 0.000804703 -0.002151576 5 6 0.003524417 0.000476779 0.008952300 6 6 0.003521082 -0.000479320 0.008951667 7 6 0.001176204 -0.000806130 -0.002150726 8 6 -0.000592676 0.000615440 -0.003370315 9 6 -0.000590647 -0.000614537 -0.003371133 10 1 -0.000049613 0.000066564 -0.000277213 11 1 -0.000050088 -0.000066715 -0.000277116 12 1 -0.000012024 -0.000037698 -0.000308421 13 1 -0.000011768 0.000037981 -0.000308589 14 6 0.011380186 0.006208779 0.018006189 15 1 -0.000064704 -0.001374218 0.001055306 16 1 0.001255895 0.000763189 0.002624390 17 6 0.011391826 -0.006217929 0.018010665 18 1 -0.000064361 0.001373198 0.001055266 19 1 0.001256778 -0.000763581 0.002624170 ------------------------------------------------------------------- Cartesian Forces: Max 0.030600569 RMS 0.007166260 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 = 0.000001718 at pt 33 Maximum DWI gradient std dev = 0.001969833 at pt 36 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24405 NET REACTION COORDINATE UP TO THIS POINT = 4.15085 # 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 16 0 1.633219 0.000048 0.193266 2 8 0 1.375239 0.000347 1.618656 3 8 0 3.025089 -0.000137 -0.193401 4 6 0 -1.822689 1.410759 -0.113719 5 6 0 -0.714936 0.710567 -0.594701 6 6 0 -0.714871 -0.710623 -0.594618 7 6 0 -1.822534 -1.410890 -0.113553 8 6 0 -2.909597 -0.699377 0.411463 9 6 0 -2.909674 0.699180 0.411380 10 1 0 -1.821912 2.498743 -0.097869 11 1 0 -1.821628 -2.498873 -0.097583 12 1 0 -3.751449 -1.241925 0.840061 13 1 0 -3.751588 1.241682 0.839914 14 6 0 0.658966 -1.261763 -0.779536 15 1 0 0.993215 -1.243476 -1.832645 16 1 0 0.768700 -2.306599 -0.467335 17 6 0 0.658868 1.261774 -0.779697 18 1 0 0.993096 1.243429 -1.832802 19 1 0 0.768545 2.306626 -0.467541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.448549 0.000000 3 O 1.444581 2.450624 0.000000 4 C 3.745350 3.900914 5.049547 0.000000 5 C 2.576735 3.126052 3.828046 1.395969 0.000000 6 C 2.576691 3.126119 3.827932 2.441063 1.421191 7 C 3.745278 3.901011 5.049361 2.821649 2.441077 8 C 4.601519 4.506301 6.006272 2.431020 2.795862 9 C 4.601547 4.506258 6.006348 1.401288 2.414374 10 H 4.273894 4.405704 5.454077 1.088100 2.160975 11 H 4.273776 4.405852 5.453763 3.909665 3.431093 12 H 5.563766 5.332202 6.966459 3.415632 3.884736 13 H 5.563807 5.332139 6.966578 2.158391 3.400214 14 C 1.867532 2.803086 2.744776 3.707330 2.410779 15 H 2.461762 3.688431 2.891631 4.234263 2.875512 16 H 2.550373 3.168793 3.238225 4.545227 3.364624 17 C 1.867610 2.802942 2.745025 2.573684 1.491774 18 H 2.461849 3.688340 2.891900 3.303315 2.175824 19 H 2.550418 3.168473 3.238565 2.764464 2.182725 6 7 8 9 10 6 C 0.000000 7 C 1.395963 0.000000 8 C 2.414363 1.401285 0.000000 9 C 2.795843 2.431013 1.398557 0.000000 10 H 3.431084 3.909665 3.416205 2.163559 0.000000 11 H 2.160970 1.088100 2.163559 3.416201 4.997616 12 H 3.400205 2.158389 1.089389 2.158759 4.312241 13 H 3.884718 3.415625 2.158757 1.089390 2.486622 14 C 1.491770 2.573638 3.803866 4.242495 4.556406 15 H 2.175821 3.303293 4.534755 4.903274 4.993856 16 H 2.182733 2.764407 4.109175 4.830868 5.471663 17 C 2.410760 3.707322 4.242513 3.803901 2.854690 18 H 2.875512 4.234264 4.903288 4.534774 3.536959 19 H 3.364590 4.545209 4.830883 4.109218 2.623744 11 12 13 14 15 11 H 0.000000 12 H 2.486625 0.000000 13 H 4.312238 2.483607 0.000000 14 C 2.854619 4.698430 5.323799 0.000000 15 H 3.536920 5.445658 5.985962 1.105032 0.000000 16 H 2.623640 4.824372 5.893403 1.095990 1.744909 17 C 4.556380 5.323816 4.698475 2.523536 2.738022 18 H 4.993844 5.985974 5.445681 2.738064 2.486905 19 H 5.471625 5.893419 4.824432 3.583678 3.810146 16 17 18 19 16 H 0.000000 17 C 3.583701 0.000000 18 H 3.810190 1.105022 0.000000 19 H 4.613225 1.095987 1.744921 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3059029 0.7372025 0.6782641 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5252285847 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_IRC.chk" B after Tr= 0.000207 0.000000 0.000630 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) = -0.722353999447E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-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=7.80D-04 Max=7.22D-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=3.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.59D-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=5.83D-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=7.20D-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 16 -0.015665834 0.000014705 -0.024935653 2 8 -0.004933401 -0.000009200 -0.012778500 3 8 -0.006083354 0.000006231 -0.004717832 4 6 0.001067076 0.000770934 -0.001669213 5 6 0.003536695 0.000426476 0.008542729 6 6 0.003533360 -0.000429161 0.008542004 7 6 0.001062509 -0.000772309 -0.001668467 8 6 -0.000501409 0.000416160 -0.003527368 9 6 -0.000499257 -0.000415084 -0.003528266 10 1 -0.000050096 0.000063990 -0.000284251 11 1 -0.000050611 -0.000064141 -0.000284158 12 1 -0.000052948 -0.000020418 -0.000376126 13 1 -0.000052675 0.000020724 -0.000376308 14 6 0.008419228 0.003062908 0.015129021 15 1 -0.000025816 -0.001392986 0.000997359 16 1 0.000946190 0.000541534 0.002402908 17 6 0.008428880 -0.003070593 0.015132281 18 1 -0.000025425 0.001392003 0.000997295 19 1 0.000946888 -0.000541772 0.002402543 ------------------------------------------------------------------- Cartesian Forces: Max 0.024935653 RMS 0.005862516 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 = 0.000001365 at pt 33 Maximum DWI gradient std dev = 0.002337432 at pt 36 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24394 NET REACTION COORDINATE UP TO THIS POINT = 4.39479 # 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 16 0 1.628194 0.000053 0.184681 2 8 0 1.371348 0.000340 1.609594 3 8 0 3.020952 -0.000132 -0.197399 4 6 0 -1.821650 1.411521 -0.115186 5 6 0 -0.711365 0.710963 -0.586174 6 6 0 -0.711303 -0.711022 -0.586091 7 6 0 -1.821500 -1.411654 -0.115020 8 6 0 -2.910109 -0.699019 0.407767 9 6 0 -2.910183 0.698824 0.407683 10 1 0 -1.822526 2.499508 -0.101328 11 1 0 -1.822248 -2.499639 -0.101040 12 1 0 -3.752376 -1.242076 0.835016 13 1 0 -3.752511 1.241837 0.834868 14 6 0 0.666243 -1.260041 -0.765318 15 1 0 0.993065 -1.260630 -1.821714 16 1 0 0.778344 -2.301542 -0.439309 17 6 0 0.666154 1.260045 -0.765476 18 1 0 0.992951 1.260571 -1.821872 19 1 0 0.778196 2.301567 -0.439520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.447877 0.000000 3 O 1.444216 2.446716 0.000000 4 C 3.739464 3.893782 5.044831 0.000000 5 C 2.563816 3.108710 3.819292 1.394755 0.000000 6 C 2.563780 3.108779 3.819185 2.441273 1.421985 7 C 3.739402 3.893879 5.044652 2.823175 2.441288 8 C 4.597246 4.501596 6.002679 2.431585 2.794717 9 C 4.597269 4.501553 6.002752 1.402225 2.413027 10 H 4.270427 4.401582 5.451303 1.088075 2.160705 11 H 4.270322 4.401729 5.451000 3.911186 3.431819 12 H 5.560248 5.328800 6.963209 3.416455 3.883541 13 H 5.560284 5.328738 6.963323 2.158615 3.398493 14 C 1.848157 2.779557 2.730303 3.708035 2.411380 15 H 2.453229 3.675190 2.887833 4.239723 2.884237 16 H 2.531590 3.138203 3.222468 4.544432 3.363925 17 C 1.848216 2.779409 2.730537 2.575847 1.493720 18 H 2.453303 3.675095 2.888091 3.295078 2.175710 19 H 2.531619 3.137888 3.222793 2.767051 2.184106 6 7 8 9 10 6 C 0.000000 7 C 1.394750 0.000000 8 C 2.413016 1.402222 0.000000 9 C 2.794696 2.431577 1.397843 0.000000 10 H 3.431809 3.911186 3.416518 2.164383 0.000000 11 H 2.160700 1.088075 2.164384 3.416514 4.999147 12 H 3.398483 2.158613 1.089433 2.158470 4.312831 13 H 3.883520 3.416446 2.158467 1.089434 2.486572 14 C 1.493712 2.575798 3.805413 4.243101 4.557308 15 H 2.175708 3.295055 4.529985 4.903572 5.002591 16 H 2.184113 2.766993 4.109781 4.829578 5.470725 17 C 2.411363 3.708030 4.243122 3.805451 2.858476 18 H 2.884235 4.239724 4.903587 4.530004 3.524507 19 H 3.363894 4.544417 4.829597 4.109827 2.630078 11 12 13 14 15 11 H 0.000000 12 H 2.486576 0.000000 13 H 4.312827 2.483913 0.000000 14 C 2.858401 4.699530 5.324037 0.000000 15 H 3.524465 5.438545 5.986674 1.105797 0.000000 16 H 2.629971 4.824292 5.891325 1.097075 1.743746 17 C 4.557284 5.324057 4.699578 2.520086 2.752510 18 H 5.002578 5.986687 5.438569 2.752549 2.521200 19 H 5.470691 5.891343 4.824355 3.578230 3.826993 16 17 18 19 16 H 0.000000 17 C 3.578250 0.000000 18 H 3.827033 1.105789 0.000000 19 H 4.603109 1.097073 1.743757 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3221277 0.7398839 0.6791385 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8778818955 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_IRC.chk" B after Tr= 0.000162 0.000000 0.000659 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) = -0.747831101518E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-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=3.22D-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=3.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.09D-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=5.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.04D-07 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.36D-08 Max=3.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.97D-09 Max=6.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.010381360 0.000011167 -0.019504796 2 8 -0.005049249 -0.000008220 -0.010618817 3 8 -0.004626604 0.000006489 -0.005541733 4 6 0.000944892 0.000691215 -0.001190668 5 6 0.003356818 0.000366707 0.007955338 6 6 0.003353682 -0.000369435 0.007954690 7 6 0.000940259 -0.000692487 -0.001190070 8 6 -0.000494796 0.000269536 -0.003616219 9 6 -0.000492573 -0.000268275 -0.003617127 10 1 -0.000047708 0.000056634 -0.000275417 11 1 -0.000048258 -0.000056774 -0.000275336 12 1 -0.000096349 -0.000005802 -0.000439701 13 1 -0.000096061 0.000006123 -0.000439887 14 6 0.005760848 0.000341666 0.012347460 15 1 -0.000034925 -0.001392778 0.000909226 16 1 0.000638646 0.000346400 0.002142672 17 6 0.005768142 -0.000347574 0.012349105 18 1 -0.000034561 0.001391892 0.000909084 19 1 0.000639157 -0.000346485 0.002142195 ------------------------------------------------------------------- Cartesian Forces: Max 0.019504796 RMS 0.004679717 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 = 0.000000913 at pt 33 Maximum DWI gradient std dev = 0.002826381 at pt 36 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24379 NET REACTION COORDINATE UP TO THIS POINT = 4.63858 # 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 16 0 1.624423 0.000057 0.176688 2 8 0 1.366683 0.000333 1.600663 3 8 0 3.017297 -0.000126 -0.202917 4 6 0 -1.820562 1.412324 -0.116383 5 6 0 -0.707366 0.711361 -0.576681 6 6 0 -0.707308 -0.711424 -0.576600 7 6 0 -1.820417 -1.412458 -0.116216 8 6 0 -2.910786 -0.698738 0.403225 9 6 0 -2.910858 0.698544 0.403140 10 1 0 -1.823217 2.500312 -0.105236 11 1 0 -1.822948 -2.500445 -0.104947 12 1 0 -3.754156 -1.242076 0.828038 13 1 0 -3.754287 1.241842 0.827887 14 6 0 0.672033 -1.260899 -0.751380 15 1 0 0.992537 -1.281129 -1.809988 16 1 0 0.785716 -2.298173 -0.409344 17 6 0 0.671951 1.260897 -0.751537 18 1 0 0.992428 1.281057 -1.810147 19 1 0 0.785574 2.298196 -0.409563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.447113 0.000000 3 O 1.443674 2.444878 0.000000 4 C 3.734744 3.885936 5.040573 0.000000 5 C 2.551619 3.089996 3.810384 1.393710 0.000000 6 C 2.551591 3.090066 3.810284 2.441606 1.422785 7 C 3.734691 3.886034 5.040404 2.824782 2.441622 8 C 4.594318 4.496588 5.999803 2.432111 2.793503 9 C 4.594338 4.496545 5.999872 1.402901 2.411553 10 H 4.268135 4.397210 5.449064 1.088049 2.160493 11 H 4.268043 4.397356 5.448776 3.912787 3.432602 12 H 5.558441 5.325741 6.961170 3.417098 3.882278 13 H 5.558472 5.325680 6.961278 2.158704 3.396756 14 C 1.832585 2.757780 2.718570 3.709767 2.413104 15 H 2.446956 3.662604 2.885013 4.246941 2.894949 16 H 2.515695 3.108179 3.209920 4.543820 3.363717 17 C 1.832627 2.757630 2.718788 2.576620 1.495018 18 H 2.447017 3.662506 2.885258 3.286180 2.176072 19 H 2.515711 3.107873 3.210229 2.768153 2.185142 6 7 8 9 10 6 C 0.000000 7 C 1.393705 0.000000 8 C 2.411542 1.402897 0.000000 9 C 2.793480 2.432102 1.397281 0.000000 10 H 3.432591 3.912786 3.416908 2.165128 0.000000 11 H 2.160488 1.088049 2.165129 3.416904 5.000757 12 H 3.396746 2.158702 1.089475 2.158169 4.313351 13 H 3.882256 3.417088 2.158166 1.089475 2.486664 14 C 1.495009 2.576569 3.806012 4.243753 4.559658 15 H 2.176070 3.286156 4.524756 4.904439 5.013376 16 H 2.185147 2.768094 4.108843 4.827536 5.470326 17 C 2.413090 3.709765 4.243778 3.806053 2.860021 18 H 2.894947 4.246943 4.904456 4.524776 3.510151 19 H 3.363690 4.543809 4.827558 4.108891 2.634247 11 12 13 14 15 11 H 0.000000 12 H 2.486669 0.000000 13 H 4.313348 2.483918 0.000000 14 C 2.859943 4.699581 5.324481 0.000000 15 H 3.510107 5.430635 5.987996 1.106247 0.000000 16 H 2.634141 4.822540 5.888470 1.098112 1.743261 17 C 4.559637 5.324505 4.699631 2.521796 2.772180 18 H 5.013363 5.988012 5.430660 2.772216 2.562186 19 H 5.470296 5.888492 4.822604 3.577274 3.849103 16 17 18 19 16 H 0.000000 17 C 3.577292 0.000000 18 H 3.849139 1.106240 0.000000 19 H 4.596369 1.098111 1.743272 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3364959 0.7424659 0.6797345 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1876475759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_IRC.chk" B after Tr= 0.000085 0.000000 0.000669 Rot= 1.000000 0.000000 0.000099 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.768849405018E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-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=7.54D-04 Max=6.65D-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=9.79D-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=6.23D-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=3.68D-09 Max=6.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.005885323 0.000007659 -0.014761588 2 8 -0.004822695 -0.000007334 -0.008447180 3 8 -0.003219357 0.000006644 -0.006135609 4 6 0.000797999 0.000575559 -0.000744362 5 6 0.003010323 0.000301131 0.007208165 6 6 0.003007592 -0.000303777 0.007207765 7 6 0.000793499 -0.000576646 -0.000743924 8 6 -0.000587252 0.000169217 -0.003629961 9 6 -0.000585042 -0.000167784 -0.003630785 10 1 -0.000042512 0.000045593 -0.000246733 11 1 -0.000043077 -0.000045715 -0.000246669 12 1 -0.000138837 0.000004807 -0.000491808 13 1 -0.000138544 -0.000004479 -0.000491979 14 6 0.003626125 -0.001619976 0.009908538 15 1 -0.000071868 -0.001350893 0.000809676 16 1 0.000369594 0.000200639 0.001859532 17 6 0.003631027 0.001615808 0.009908498 18 1 -0.000071588 0.001350147 0.000809435 19 1 0.000369936 -0.000200601 0.001858988 ------------------------------------------------------------------- Cartesian Forces: Max 0.014761588 RMS 0.003718895 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 = 0.000000451 at pt 33 Maximum DWI gradient std dev = 0.003429279 at pt 36 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24369 NET REACTION COORDINATE UP TO THIS POINT = 4.88227 # 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 16 0 1.622124 0.000060 0.169498 2 8 0 1.361558 0.000325 1.592276 3 8 0 3.014384 -0.000118 -0.210041 4 6 0 -1.819502 1.413101 -0.117194 5 6 0 -0.703173 0.711737 -0.566494 6 6 0 -0.703118 -0.711803 -0.566413 7 6 0 -1.819363 -1.413237 -0.117027 8 6 0 -2.911812 -0.698519 0.397804 9 6 0 -2.911880 0.698328 0.397718 10 1 0 -1.823937 2.501084 -0.109232 11 1 0 -1.823678 -2.501219 -0.108942 12 1 0 -3.757035 -1.241943 0.818903 13 1 0 -3.757160 1.241715 0.818750 14 6 0 0.676244 -1.264166 -0.737945 15 1 0 0.991226 -1.304502 -1.797775 16 1 0 0.790403 -2.296441 -0.378344 17 6 0 0.676169 1.264159 -0.738103 18 1 0 0.991121 1.304419 -1.797939 19 1 0 0.790266 2.296464 -0.378573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446441 0.000000 3 O 1.443066 2.445442 0.000000 4 C 3.731442 3.877804 5.037089 0.000000 5 C 2.540703 3.070751 3.801845 1.392829 0.000000 6 C 2.540682 3.070822 3.801752 2.441993 1.423540 7 C 3.731399 3.877903 5.036931 2.826338 2.442010 8 C 4.593116 4.491863 5.998087 2.432552 2.792272 9 C 4.593131 4.491820 5.998151 1.403327 2.410036 10 H 4.267100 4.392756 5.447525 1.088021 2.160316 11 H 4.267022 4.392902 5.447253 3.914331 3.433361 12 H 5.558745 5.323657 6.960817 3.417539 3.881013 13 H 5.558771 5.323595 6.960918 2.158677 3.395087 14 C 1.821101 2.738343 2.709871 3.712390 2.415860 15 H 2.443375 3.651324 2.883658 4.255574 2.907277 16 H 2.503160 3.079723 3.201174 4.543182 3.363822 17 C 1.821131 2.738193 2.710074 2.576059 1.495728 18 H 2.443425 3.651225 2.883892 3.276632 2.176778 19 H 2.503166 3.079428 3.201468 2.767586 2.185642 6 7 8 9 10 6 C 0.000000 7 C 1.392825 0.000000 8 C 2.410025 1.403323 0.000000 9 C 2.792248 2.432542 1.396847 0.000000 10 H 3.433350 3.914331 3.417312 2.165767 0.000000 11 H 2.160311 1.088021 2.165768 3.417307 5.002303 12 H 3.395078 2.158675 1.089511 2.157854 4.313763 13 H 3.880990 3.417528 2.157850 1.089512 2.486868 14 C 1.495717 2.576008 3.805789 4.244496 4.563255 15 H 2.176775 3.276607 4.519015 4.905686 5.025814 16 H 2.185647 2.767529 4.106355 4.824708 5.470232 17 C 2.415850 3.712393 4.244525 3.805831 2.859369 18 H 2.907276 4.255578 4.905705 4.519035 3.494037 19 H 3.363800 4.543176 4.824735 4.106404 2.635995 11 12 13 14 15 11 H 0.000000 12 H 2.486874 0.000000 13 H 4.313759 2.483657 0.000000 14 C 2.859292 4.698748 5.325205 0.000000 15 H 3.493991 5.421891 5.989708 1.106382 0.000000 16 H 2.635892 4.819186 5.884888 1.099061 1.743289 17 C 4.563238 5.325233 4.698798 2.528325 2.796459 18 H 5.025802 5.989725 5.421916 2.796492 2.608921 19 H 5.470207 5.884914 4.819249 3.580536 3.875755 16 17 18 19 16 H 0.000000 17 C 3.580551 0.000000 18 H 3.875787 1.106376 0.000000 19 H 4.592905 1.099060 1.743300 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3486675 0.7447926 0.6799789 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4401256367 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_IRC.chk" B after Tr= -0.000013 0.000000 0.000656 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) = -0.786351135841E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.15D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.44D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.74D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.04D-05 Max=4.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.55D-06 Max=9.19D-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=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.88D-08 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.22D-08 Max=2.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.44D-09 Max=6.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002511066 0.000004714 -0.010996219 2 8 -0.004219799 -0.000006589 -0.006504421 3 8 -0.002028754 0.000006684 -0.006433934 4 6 0.000619462 0.000442063 -0.000362421 5 6 0.002553854 0.000235265 0.006364529 6 6 0.002551662 -0.000237719 0.006364499 7 6 0.000615312 -0.000442892 -0.000362124 8 6 -0.000769538 0.000105176 -0.003576133 9 6 -0.000767446 -0.000103606 -0.003576782 10 1 -0.000035287 0.000033196 -0.000199146 11 1 -0.000035841 -0.000033289 -0.000199101 12 1 -0.000175719 0.000010874 -0.000525846 13 1 -0.000175433 -0.000010551 -0.000525983 14 6 0.002127958 -0.002667045 0.007974705 15 1 -0.000111472 -0.001254760 0.000714682 16 1 0.000171180 0.000113773 0.001578305 17 6 0.002130836 0.002664208 0.007973291 18 1 -0.000111296 0.001254160 0.000714357 19 1 0.000171386 -0.000113662 0.001577742 ------------------------------------------------------------------- Cartesian Forces: Max 0.010996219 RMS 0.003007636 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 = 0.000000116 at pt 32 Maximum DWI gradient std dev = 0.004172396 at pt 36 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24375 NET REACTION COORDINATE UP TO THIS POINT = 5.12602 # 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 16 0 1.621268 0.000063 0.163171 2 8 0 1.356531 0.000316 1.584704 3 8 0 3.012319 -0.000109 -0.218668 4 6 0 -1.818588 1.413787 -0.117552 5 6 0 -0.699065 0.712068 -0.555959 6 6 0 -0.699013 -0.712138 -0.555877 7 6 0 -1.818457 -1.413924 -0.117385 8 6 0 -2.913406 -0.698349 0.391531 9 6 0 -2.913471 0.698160 0.391444 10 1 0 -1.824631 2.501754 -0.112808 11 1 0 -1.824383 -2.501890 -0.112518 12 1 0 -3.761176 -1.241725 0.807617 13 1 0 -3.761296 1.241504 0.807461 14 6 0 0.679089 -1.269137 -0.725031 15 1 0 0.989012 -1.329609 -1.785284 16 1 0 0.792646 -2.295874 -0.347270 17 6 0 0.679017 1.269126 -0.725193 18 1 0 0.988909 1.329514 -1.785454 19 1 0 0.792512 2.295898 -0.347512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445974 0.000000 3 O 1.442506 2.448220 0.000000 4 C 3.729615 3.870008 5.034580 0.000000 5 C 2.531411 3.051967 3.794118 1.392100 0.000000 6 C 2.531396 3.052039 3.794033 2.442362 1.424205 7 C 3.729581 3.870107 5.034434 2.827711 2.442381 8 C 4.593821 4.488224 5.997841 2.432881 2.791114 9 C 4.593833 4.488181 5.997900 1.403555 2.408601 10 H 4.267182 4.388454 5.446707 1.087994 2.160153 11 H 4.267117 4.388601 5.446454 3.915685 3.434022 12 H 5.561299 5.323294 6.962407 3.417796 3.879842 13 H 5.561320 5.323233 6.962500 2.158575 3.393593 14 C 1.813139 2.721271 2.703849 3.715576 2.419311 15 H 2.442181 3.641509 2.883683 4.264993 2.920494 16 H 2.493690 3.053355 3.195938 4.542345 3.363995 17 C 1.813160 2.721126 2.704039 2.574526 1.496016 18 H 2.442224 3.641411 2.883905 3.266655 2.177648 19 H 2.493691 3.053076 3.196216 2.765655 2.185582 6 7 8 9 10 6 C 0.000000 7 C 1.392097 0.000000 8 C 2.408591 1.403551 0.000000 9 C 2.791089 2.432871 1.396509 0.000000 10 H 3.434010 3.915685 3.417667 2.166286 0.000000 11 H 2.160148 1.087994 2.166287 3.417662 5.003644 12 H 3.393585 2.158573 1.089541 2.157535 4.314049 13 H 3.879817 3.417785 2.157532 1.089541 2.487126 14 C 1.496004 2.574477 3.805066 4.245381 4.567609 15 H 2.177645 3.266631 4.512857 4.907072 5.039156 16 H 2.185586 2.765600 4.102772 4.821331 5.470132 17 C 2.419305 3.715583 4.245413 3.805108 2.857033 18 H 2.920493 4.264998 4.907092 4.512877 3.476765 19 H 3.363977 4.542345 4.821362 4.102820 2.635697 11 12 13 14 15 11 H 0.000000 12 H 2.487133 0.000000 13 H 4.314046 2.483229 0.000000 14 C 2.856961 4.697415 5.326243 0.000000 15 H 3.476720 5.412499 5.991525 1.106275 0.000000 16 H 2.635601 4.814799 5.880887 1.099903 1.743591 17 C 4.567597 5.326274 4.697464 2.538263 2.823705 18 H 5.039145 5.991543 5.412522 2.823734 2.659123 19 H 5.470113 5.880916 4.814860 3.586762 3.905138 16 17 18 19 16 H 0.000000 17 C 3.586775 0.000000 18 H 3.905166 1.106270 0.000000 19 H 4.591772 1.099903 1.743602 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3589029 0.7467301 0.6798424 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6330469240 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_IRC.chk" B after Tr= -0.000111 0.000000 0.000628 Rot= 1.000000 0.000000 0.000119 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.801138451795E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.13D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.37D-04 Max=6.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.73D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.01D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.45D-06 Max=8.72D-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=6.63D-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=2.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.37D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000262694 0.000002613 -0.008193749 2 8 -0.003288869 -0.000005984 -0.004915972 3 8 -0.001147478 0.000006613 -0.006441506 4 6 0.000416118 0.000310617 -0.000065315 5 6 0.002057670 0.000176651 0.005510975 6 6 0.002056041 -0.000178850 0.005511307 7 6 0.000412476 -0.000311151 -0.000065093 8 6 -0.001005919 0.000066217 -0.003475479 9 6 -0.001004029 -0.000064564 -0.003475893 10 1 -0.000027865 0.000021939 -0.000140064 11 1 -0.000028382 -0.000022000 -0.000140033 12 1 -0.000203446 0.000013085 -0.000539858 13 1 -0.000203179 -0.000012780 -0.000539947 14 6 0.001199530 -0.002930521 0.006535433 15 1 -0.000136759 -0.001111674 0.000631282 16 1 0.000051186 0.000075862 0.001320194 17 6 0.001200967 0.002928471 0.006533163 18 1 -0.000136668 0.001111186 0.000630909 19 1 0.000051300 -0.000075728 0.001319646 ------------------------------------------------------------------- Cartesian Forces: Max 0.008193749 RMS 0.002491940 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 = 0.000000050 at pt 73 Maximum DWI gradient std dev = 0.004993144 at pt 36 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24389 NET REACTION COORDINATE UP TO THIS POINT = 5.36990 # 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 16 0 1.621654 0.000064 0.157630 2 8 0 1.352287 0.000307 1.578031 3 8 0 3.011030 -0.000099 -0.228606 4 6 0 -1.817950 1.414338 -0.117450 5 6 0 -0.695269 0.712345 -0.545325 6 6 0 -0.695221 -0.712420 -0.545242 7 6 0 -1.817825 -1.414475 -0.117282 8 6 0 -2.915785 -0.698210 0.384412 9 6 0 -2.915846 0.698025 0.384325 10 1 0 -1.825279 2.502283 -0.115505 11 1 0 -1.825043 -2.502420 -0.115213 12 1 0 -3.766668 -1.241482 0.794292 13 1 0 -3.766782 1.241268 0.794135 14 6 0 0.680935 -1.274938 -0.712479 15 1 0 0.986021 -1.355161 -1.772566 16 1 0 0.793149 -2.295833 -0.316753 17 6 0 0.680865 1.274923 -0.712646 18 1 0 0.985919 1.355054 -1.772745 19 1 0 0.793017 2.295859 -0.317009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445718 0.000000 3 O 1.442063 2.452624 0.000000 4 C 3.729170 3.863229 5.033094 0.000000 5 C 2.523811 3.034490 3.787419 1.391503 0.000000 6 C 2.523801 3.034561 3.787341 2.442667 1.424765 7 C 3.729144 3.863329 5.032961 2.828813 2.442687 8 C 4.596452 4.486546 5.999191 2.433099 2.790120 9 C 4.596460 4.486503 5.999244 1.403659 2.407367 10 H 4.268143 4.384618 5.446521 1.087971 2.159987 11 H 4.268090 4.384764 5.446290 3.916766 3.434546 12 H 5.566039 5.325410 6.965956 3.417918 3.878854 13 H 5.566054 5.325349 6.966041 2.158446 3.392359 14 C 1.807670 2.706179 2.699758 3.718963 2.423050 15 H 2.442605 3.632898 2.884557 4.274551 2.933844 16 H 2.486484 3.029044 3.193299 4.541247 3.364041 17 C 1.807686 2.706041 2.699934 2.572502 1.496073 18 H 2.442642 3.632804 2.884767 3.256561 2.178538 19 H 2.486483 3.028782 3.193560 2.762978 2.185095 6 7 8 9 10 6 C 0.000000 7 C 1.391500 0.000000 8 C 2.407357 1.403656 0.000000 9 C 2.790094 2.433088 1.396235 0.000000 10 H 3.434533 3.916765 3.417934 2.166682 0.000000 11 H 2.159983 1.087971 2.166684 3.417929 5.004703 12 H 3.392352 2.158445 1.089563 2.157234 4.314220 13 H 3.878829 3.417907 2.157231 1.089564 2.487375 14 C 1.496061 2.572456 3.804232 4.246457 4.572186 15 H 2.178535 3.256537 4.506465 4.908392 5.052636 16 H 2.185098 2.762927 4.098808 4.817815 5.469788 17 C 2.423049 3.718975 4.246491 3.804272 2.853725 18 H 2.933844 4.274556 4.908413 4.506485 3.459105 19 H 3.364028 4.541252 4.817848 4.098854 2.634139 11 12 13 14 15 11 H 0.000000 12 H 2.487383 0.000000 13 H 4.314217 2.482750 0.000000 14 C 2.853658 4.696025 5.327603 0.000000 15 H 3.459061 5.402753 5.993207 1.106028 0.000000 16 H 2.634051 4.810198 5.876914 1.100644 1.743977 17 C 4.572179 5.327636 4.696071 2.549861 2.851998 18 H 5.052626 5.993227 5.402775 2.852024 2.710215 19 H 5.469776 5.876947 4.810256 3.594378 3.935206 16 17 18 19 16 H 0.000000 17 C 3.594390 0.000000 18 H 3.935232 1.106023 0.000000 19 H 4.591693 1.100645 1.743987 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3678505 0.7481939 0.6793284 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7734619652 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_IRC.chk" B after Tr= -0.000192 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) = -0.813748644821E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=3.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.31D-04 Max=6.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.99D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=9.62D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.16D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.32D-09 Max=5.59D-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 16 0.001097859 0.000001287 -0.006139381 2 8 -0.002136280 -0.000005465 -0.003659957 3 8 -0.000566399 0.000006437 -0.006222562 4 6 0.000203664 0.000195403 0.000143931 5 6 0.001578567 0.000130453 0.004719382 6 6 0.001577446 -0.000132385 0.004720003 7 6 0.000200591 -0.000195662 0.000144138 8 6 -0.001249954 0.000042912 -0.003350321 9 6 -0.001248316 -0.000041240 -0.003350494 10 1 -0.000022480 0.000013111 -0.000080215 11 1 -0.000022940 -0.000013142 -0.000080185 12 1 -0.000221055 0.000012882 -0.000537098 13 1 -0.000220813 -0.000012605 -0.000537134 14 6 0.000666969 -0.002703781 0.005464544 15 1 -0.000144924 -0.000942997 0.000558368 16 1 -0.000007321 0.000067159 0.001093802 17 6 0.000667529 0.002702084 0.005461913 18 1 -0.000144887 0.000942579 0.000557979 19 1 -0.000007257 -0.000067030 0.001093287 ------------------------------------------------------------------- Cartesian Forces: Max 0.006222562 RMS 0.002102489 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 = 0.000000100 at pt 70 Maximum DWI gradient std dev = 0.005750143 at pt 36 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24397 NET REACTION COORDINATE UP TO THIS POINT = 5.61387 # 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 16 0 1.623046 0.000065 0.152785 2 8 0 1.349551 0.000298 1.572293 3 8 0 3.010358 -0.000088 -0.239660 4 6 0 -1.817708 1.414735 -0.116927 5 6 0 -0.691946 0.712573 -0.534718 6 6 0 -0.691900 -0.712652 -0.534633 7 6 0 -1.817591 -1.414873 -0.116759 8 6 0 -2.919124 -0.698091 0.376422 9 6 0 -2.919182 0.697910 0.376334 10 1 0 -1.825921 2.502661 -0.117030 11 1 0 -1.825698 -2.502799 -0.116737 12 1 0 -3.773548 -1.241263 0.779047 13 1 0 -3.773655 1.241056 0.778889 14 6 0 0.682102 -1.280846 -0.700129 15 1 0 0.982461 -1.380043 -1.759648 16 1 0 0.792643 -2.295800 -0.287197 17 6 0 0.682033 1.280827 -0.700303 18 1 0 0.982359 1.379925 -1.759836 19 1 0 0.792512 2.295827 -0.287468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445615 0.000000 3 O 1.441752 2.457938 0.000000 4 C 3.729990 3.858190 5.032595 0.000000 5 C 2.517839 3.019030 3.781798 1.391015 0.000000 6 C 2.517832 3.019098 3.781728 2.442888 1.425225 7 C 3.729971 3.858289 5.032476 2.829609 2.442907 8 C 4.600950 4.487699 6.002127 2.433217 2.789350 9 C 4.600955 4.487656 6.002174 1.403706 2.406410 10 H 4.269796 4.381695 5.446869 1.087956 2.159809 11 H 4.269754 4.381840 5.446661 3.917543 3.434926 12 H 5.572820 5.330746 6.971346 3.417953 3.878108 13 H 5.572830 5.330685 6.971421 2.158327 3.391428 14 C 1.803766 2.692716 2.696878 3.722276 2.426744 15 H 2.443859 3.625180 2.885655 4.283721 2.946716 16 H 2.480755 3.006645 3.192305 4.539934 3.363864 17 C 1.803778 2.692588 2.697042 2.570402 1.496044 18 H 2.443893 3.625091 2.885853 3.246650 2.179351 19 H 2.480752 3.006403 3.192546 2.760192 2.184363 6 7 8 9 10 6 C 0.000000 7 C 1.391012 0.000000 8 C 2.406401 1.403702 0.000000 9 C 2.789324 2.433206 1.396001 0.000000 10 H 3.434913 3.917543 3.418099 2.166968 0.000000 11 H 2.159806 1.087956 2.166970 3.418093 5.005459 12 H 3.391422 2.158327 1.089579 2.156967 4.314298 13 H 3.878083 3.417942 2.156964 1.089579 2.487565 14 C 1.496033 2.570359 3.803603 4.247763 4.576583 15 H 2.179347 3.246627 4.500024 4.909493 5.065628 16 H 2.184365 2.760146 4.095154 4.814583 5.469100 17 C 2.426745 3.722290 4.247798 3.803641 2.850073 18 H 2.946717 4.283727 4.909513 4.500043 3.441770 19 H 3.363854 4.539943 4.814618 4.095198 2.632114 11 12 13 14 15 11 H 0.000000 12 H 2.487573 0.000000 13 H 4.314294 2.482319 0.000000 14 C 2.850013 4.694927 5.329282 0.000000 15 H 3.441728 5.392944 5.994578 1.105729 0.000000 16 H 2.632037 4.806145 5.873412 1.101301 1.744349 17 C 4.576580 5.329316 4.694970 2.561674 2.879705 18 H 5.065620 5.994597 5.392965 2.879729 2.759968 19 H 5.469094 5.873446 4.806198 3.602093 3.964268 16 17 18 19 16 H 0.000000 17 C 3.602104 0.000000 18 H 3.964292 1.105724 0.000000 19 H 4.591627 1.101301 1.744358 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3761195 0.7491291 0.6784483 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8694003653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_IRC.chk" B after Tr= -0.000255 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) = -0.824554363956E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-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=7.42D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.49D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.13D-08 Max=2.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.28D-09 Max=5.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001853482 0.000000530 -0.004602215 2 8 -0.000886269 -0.000004988 -0.002653267 3 8 -0.000221245 0.000006155 -0.005862169 4 6 -0.000001468 0.000103491 0.000273297 5 6 0.001150712 0.000096839 0.004031330 6 6 0.001149978 -0.000098516 0.004032111 7 6 -0.000003987 -0.000103538 0.000273540 8 6 -0.001461902 0.000028605 -0.003216005 9 6 -0.001460527 -0.000026985 -0.003215990 10 1 -0.000020710 0.000006730 -0.000029122 11 1 -0.000021105 -0.000006736 -0.000029083 12 1 -0.000229435 0.000011712 -0.000523238 13 1 -0.000229223 -0.000011459 -0.000523229 14 6 0.000361353 -0.002261699 0.004632685 15 1 -0.000141436 -0.000771521 0.000491876 16 1 -0.000029139 0.000069531 0.000899211 17 6 0.000361446 0.002260124 0.004630036 18 1 -0.000141425 0.000771141 0.000491496 19 1 -0.000029099 -0.000069417 0.000898738 ------------------------------------------------------------------- Cartesian Forces: Max 0.005862169 RMS 0.001799312 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 35 Maximum DWI gradient std dev = 0.006332609 at pt 36 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24395 NET REACTION COORDINATE UP TO THIS POINT = 5.85782 # 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 16 0 1.625233 0.000065 0.148601 2 8 0 1.349022 0.000288 1.567572 3 8 0 3.010126 -0.000075 -0.251621 4 6 0 -1.817971 1.414982 -0.116063 5 6 0 -0.689205 0.712757 -0.524205 6 6 0 -0.689160 -0.712840 -0.524119 7 6 0 -1.817860 -1.415119 -0.115893 8 6 0 -2.923513 -0.697983 0.367553 9 6 0 -2.923567 0.697806 0.367465 10 1 0 -1.826659 2.502897 -0.117323 11 1 0 -1.826448 -2.503036 -0.117029 12 1 0 -3.781781 -1.241095 0.762026 13 1 0 -3.781881 1.240896 0.761869 14 6 0 0.682777 -1.286375 -0.687946 15 1 0 0.978500 -1.403349 -1.746649 16 1 0 0.791650 -2.295485 -0.259018 17 6 0 0.682708 1.286351 -0.688127 18 1 0 0.978398 1.403218 -1.746847 19 1 0 0.791520 2.295514 -0.259306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445604 0.000000 3 O 1.441564 2.463480 0.000000 4 C 3.731982 3.855623 5.033019 0.000000 5 C 2.513408 3.006246 3.777232 1.390616 0.000000 6 C 2.513404 3.006311 3.777169 2.443021 1.425597 7 C 3.731969 3.855720 5.032914 2.830101 2.443039 8 C 4.607201 4.492459 6.006540 2.433254 2.788827 9 C 4.607204 4.492416 6.006581 1.403739 2.405759 10 H 4.272054 4.380283 5.447697 1.087951 2.159620 11 H 4.272023 4.380425 5.447511 3.918027 3.435177 12 H 5.581449 5.339951 6.978368 3.417943 3.877623 13 H 5.581455 5.339891 6.978434 2.158243 3.390806 14 C 1.800823 2.680811 2.694717 3.725335 2.430159 15 H 2.445364 3.618224 2.886484 4.292091 2.958633 16 H 2.475998 2.986246 3.192271 4.538516 3.363447 17 C 1.800833 2.680693 2.694866 2.568501 1.496003 18 H 2.445395 3.618142 2.886668 3.237171 2.180020 19 H 2.475994 2.986026 3.192491 2.757771 2.183538 6 7 8 9 10 6 C 0.000000 7 C 1.390614 0.000000 8 C 2.405750 1.403736 0.000000 9 C 2.788802 2.433244 1.395789 0.000000 10 H 3.435164 3.918027 3.418161 2.167160 0.000000 11 H 2.159617 1.087951 2.167161 3.418156 5.005933 12 H 3.390800 2.158243 1.089588 2.156744 4.314305 13 H 3.877599 3.417932 2.156741 1.089589 2.487674 14 C 1.495992 2.568464 3.803369 4.249304 4.580553 15 H 2.180017 3.237149 4.493673 4.910240 5.077635 16 H 2.183539 2.757730 4.092315 4.811976 5.468098 17 C 2.430162 3.725351 4.249338 3.803404 2.846529 18 H 2.958634 4.292096 4.910259 4.493690 3.425345 19 H 3.363441 4.538527 4.812011 4.092357 2.630215 11 12 13 14 15 11 H 0.000000 12 H 2.487682 0.000000 13 H 4.314302 2.481990 0.000000 14 C 2.846475 4.694332 5.331251 0.000000 15 H 3.425304 5.383312 5.995491 1.105435 0.000000 16 H 2.630148 4.803181 5.870723 1.101878 1.744668 17 C 4.580554 5.331284 4.694370 2.572726 2.905589 18 H 5.077626 5.995510 5.383332 2.905610 2.806566 19 H 5.468096 5.870758 4.803230 3.609084 3.991082 16 17 18 19 16 H 0.000000 17 C 3.609093 0.000000 18 H 3.991104 1.105431 0.000000 19 H 4.590999 1.101879 1.744676 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3840511 0.7494974 0.6772164 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9256789495 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_IRC.chk" B after Tr= -0.000304 0.000000 0.000528 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) = -0.833883005104E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.23D-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= 43 RMS=9.33D-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 16 0.002228378 0.000000124 -0.003420060 2 8 0.000341842 -0.000004516 -0.001829956 3 8 -0.000041490 0.000005769 -0.005440222 4 6 -0.000186551 0.000036643 0.000335119 5 6 0.000789974 0.000072742 0.003462088 6 6 0.000789505 -0.000074188 0.003462909 7 6 -0.000188588 -0.000036549 0.000335433 8 6 -0.001617425 0.000018995 -0.003080410 9 6 -0.001616292 -0.000017476 -0.003080279 10 1 -0.000022853 0.000002249 0.000007666 11 1 -0.000023187 -0.000002240 0.000007718 12 1 -0.000230244 0.000010522 -0.000503480 13 1 -0.000230063 -0.000010307 -0.000503444 14 6 0.000169916 -0.001783139 0.003960868 15 1 -0.000132579 -0.000614159 0.000429160 16 1 -0.000033796 0.000071509 0.000735058 17 6 0.000169793 0.001781624 0.003958400 18 1 -0.000132576 0.000613805 0.000428802 19 1 -0.000033764 -0.000071408 0.000734629 ------------------------------------------------------------------- Cartesian Forces: Max 0.005440222 RMS 0.001567760 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 = 0.006615368 at pt 36 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24390 NET REACTION COORDINATE UP TO THIS POINT = 6.10172 # 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 16 0 1.628022 0.000065 0.145089 2 8 0 1.351244 0.000277 1.563985 3 8 0 3.010161 -0.000062 -0.264236 4 6 0 -1.818808 1.415096 -0.114976 5 6 0 -0.687115 0.712902 -0.513858 6 6 0 -0.687071 -0.712989 -0.513769 7 6 0 -1.818703 -1.415234 -0.114805 8 6 0 -2.928917 -0.697883 0.357876 9 6 0 -2.928967 0.697710 0.357789 10 1 0 -1.827627 2.503014 -0.116559 11 1 0 -1.827427 -2.503152 -0.116263 12 1 0 -3.791214 -1.240986 0.743488 13 1 0 -3.791307 1.240794 0.743332 14 6 0 0.683040 -1.291239 -0.676022 15 1 0 0.974253 -1.424376 -1.733803 16 1 0 0.790459 -2.294812 -0.232693 17 6 0 0.682971 1.291211 -0.676211 18 1 0 0.974150 1.424231 -1.734011 19 1 0 0.790330 2.294842 -0.232998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445639 0.000000 3 O 1.441476 2.468684 0.000000 4 C 3.735048 3.856144 5.034272 0.000000 5 C 2.510420 2.996694 3.773656 1.390293 0.000000 6 C 2.510418 2.996755 3.773600 2.443075 1.425891 7 C 3.735041 3.856238 5.034180 2.830330 2.443092 8 C 4.614987 4.501322 6.012206 2.433231 2.788532 9 C 4.614987 4.501280 6.012241 1.403782 2.405390 10 H 4.274895 4.380997 5.448980 1.087955 2.159425 11 H 4.274873 4.381135 5.448818 3.918259 3.435317 12 H 5.591638 5.353393 6.986709 3.417911 3.877374 13 H 5.591640 5.353334 6.986765 2.158200 3.390459 14 C 1.798523 2.670607 2.692991 3.728039 2.433147 15 H 2.446770 3.612086 2.886731 4.299348 2.969236 16 H 2.471982 2.968159 3.192797 4.537130 3.362830 17 C 1.798531 2.670501 2.693125 2.566950 1.495973 18 H 2.446797 3.612011 2.886900 3.228309 2.180496 19 H 2.471979 2.967962 3.192994 2.755990 2.182718 6 7 8 9 10 6 C 0.000000 7 C 1.390291 0.000000 8 C 2.405382 1.403779 0.000000 9 C 2.788509 2.433221 1.395593 0.000000 10 H 3.435305 3.918259 3.418139 2.167275 0.000000 11 H 2.159423 1.087955 2.167276 3.418134 5.006167 12 H 3.390454 2.158200 1.089593 2.156566 4.314266 13 H 3.877352 3.417902 2.156563 1.089594 2.487701 14 C 1.495963 2.566916 3.803584 4.251033 4.583973 15 H 2.180493 3.228288 4.487499 4.910513 5.088261 16 H 2.182719 2.755954 4.090564 4.810197 5.466900 17 C 2.433151 3.728055 4.251066 3.803616 2.843374 18 H 2.969236 4.299351 4.910529 4.487515 3.410261 19 H 3.362825 4.537145 4.810231 4.090602 2.628800 11 12 13 14 15 11 H 0.000000 12 H 2.487709 0.000000 13 H 4.314263 2.481780 0.000000 14 C 2.843328 4.694303 5.333437 0.000000 15 H 3.410221 5.374037 5.995823 1.105183 0.000000 16 H 2.628743 4.801584 5.869048 1.102378 1.744927 17 C 4.583976 5.333469 4.694338 2.582450 2.928781 18 H 5.088250 5.995839 5.374055 2.928800 2.848607 19 H 5.466903 5.869083 4.801628 3.614936 4.014826 16 17 18 19 16 H 0.000000 17 C 3.614945 0.000000 18 H 4.014845 1.105179 0.000000 19 H 4.589654 1.102379 1.744934 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3917161 0.7492887 0.6756625 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9447867284 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_IRC.chk" B after Tr= -0.000345 0.000000 0.000477 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) = -0.842060305035E-01 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.20D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.13D-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=5.02D-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 16 0.002375447 -0.000000087 -0.002499445 2 8 0.001447049 -0.000004039 -0.001160952 3 8 0.000029590 0.000005295 -0.005020511 4 6 -0.000343414 -0.000007164 0.000343764 5 6 0.000500183 0.000054798 0.003008620 6 6 0.000499895 -0.000056035 0.003009413 7 6 -0.000345060 0.000007337 0.000344156 8 6 -0.001709393 0.000011722 -0.002947104 9 6 -0.001708463 -0.000010358 -0.002946933 10 1 -0.000027977 -0.000000846 0.000029219 11 1 -0.000028255 0.000000862 0.000029285 12 1 -0.000225437 0.000009691 -0.000481226 13 1 -0.000225288 -0.000009503 -0.000481177 14 6 0.000035332 -0.001357006 0.003416365 15 1 -0.000122307 -0.000480634 0.000370592 16 1 -0.000032377 0.000068723 0.000600941 17 6 0.000035124 0.001355571 0.003414170 18 1 -0.000122302 0.000480307 0.000370267 19 1 -0.000032349 -0.000068632 0.000600555 ------------------------------------------------------------------- Cartesian Forces: Max 0.005020511 RMS 0.001401219 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 = 0.000000070 at pt 46 Maximum DWI gradient std dev = 0.006482430 at pt 47 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24386 NET REACTION COORDINATE UP TO THIS POINT = 6.34558 # 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 16 0 1.631226 0.000065 0.142264 2 8 0 1.356432 0.000267 1.561594 3 8 0 3.010304 -0.000048 -0.277222 4 6 0 -1.820232 1.415111 -0.113811 5 6 0 -0.685690 0.713010 -0.503765 6 6 0 -0.685647 -0.713101 -0.503673 7 6 0 -1.820132 -1.415248 -0.113639 8 6 0 -2.935164 -0.697791 0.347568 9 6 0 -2.935212 0.697624 0.347481 10 1 0 -1.828940 2.503041 -0.115085 11 1 0 -1.828752 -2.503178 -0.114786 12 1 0 -3.801553 -1.240929 0.723846 13 1 0 -3.801641 1.240745 0.723692 14 6 0 0.682925 -1.295319 -0.664498 15 1 0 0.969814 -1.442714 -1.721370 16 1 0 0.789198 -2.293836 -0.208608 17 6 0 0.682855 1.295286 -0.664694 18 1 0 0.969711 1.442556 -1.721589 19 1 0 0.789070 2.293867 -0.208929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445687 0.000000 3 O 1.441466 2.473163 0.000000 4 C 3.739049 3.860046 5.036214 0.000000 5 C 2.508733 2.990647 3.770960 1.390034 0.000000 6 C 2.508733 2.990703 3.770912 2.443064 1.426111 7 C 3.739046 3.860135 5.036135 2.830359 2.443080 8 C 4.623967 4.514304 6.018787 2.433167 2.788416 9 C 4.623965 4.514264 6.018817 1.403837 2.405245 10 H 4.278302 4.384259 5.450691 1.087966 2.159237 11 H 4.278288 4.384391 5.450551 3.918299 3.435370 12 H 5.602981 5.370959 6.995950 3.417873 3.877307 13 H 5.602980 5.370901 6.995998 2.158193 3.390325 14 C 1.796707 2.662262 2.691542 3.730346 2.435637 15 H 2.447899 3.606871 2.886251 4.305318 2.978322 16 H 2.468624 2.952673 3.193663 4.535902 3.362073 17 C 1.796715 2.662168 2.691662 2.565789 1.495947 18 H 2.447923 3.606805 2.886403 3.220168 2.180753 19 H 2.468621 2.952499 3.193837 2.754944 2.181961 6 7 8 9 10 6 C 0.000000 7 C 1.390033 0.000000 8 C 2.405238 1.403835 0.000000 9 C 2.788395 2.433158 1.395415 0.000000 10 H 3.435359 3.918299 3.418056 2.167334 0.000000 11 H 2.159235 1.087966 2.167335 3.418052 5.006220 12 H 3.390321 2.158193 1.089594 2.156429 4.314200 13 H 3.877287 3.417864 2.156426 1.089594 2.487667 14 C 1.495938 2.565760 3.804193 4.252862 4.586814 15 H 2.180750 3.220148 4.481547 4.910236 5.097270 16 H 2.181961 2.754912 4.089935 4.809293 5.465659 17 C 2.435640 3.730361 4.252892 3.804222 2.840750 18 H 2.978320 4.305318 4.910249 4.481562 3.396753 19 H 3.362071 4.535917 4.809327 4.089970 2.628029 11 12 13 14 15 11 H 0.000000 12 H 2.487674 0.000000 13 H 4.314197 2.481674 0.000000 14 C 2.840710 4.694785 5.335731 0.000000 15 H 3.396714 5.365234 5.995503 1.104993 0.000000 16 H 2.627982 4.801362 5.868411 1.102800 1.745131 17 C 4.586818 5.335761 4.694816 2.590604 2.948822 18 H 5.097257 5.995515 5.365251 2.948837 2.885270 19 H 5.465666 5.868447 4.801403 3.619539 4.035119 16 17 18 19 16 H 0.000000 17 C 3.619547 0.000000 18 H 4.035136 1.104989 0.000000 19 H 4.587704 1.102800 1.745137 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3990307 0.7485410 0.6738414 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9296501073 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_IRC.chk" B after Tr= -0.000377 0.000000 0.000412 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) = -0.849395494798E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 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=4.88D-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 16 0.002394029 -0.000000179 -0.001787266 2 8 0.002361617 -0.000003563 -0.000636704 3 8 0.000033528 0.000004754 -0.004645152 4 6 -0.000468074 -0.000032616 0.000315127 5 6 0.000277519 0.000040830 0.002656304 6 6 0.000277333 -0.000041879 0.002657032 7 6 -0.000469401 0.000032812 0.000315587 8 6 -0.001744624 0.000005933 -0.002818230 9 6 -0.001743882 -0.000004746 -0.002818086 10 1 -0.000034510 -0.000002860 0.000038112 11 1 -0.000034741 0.000002880 0.000038190 12 1 -0.000217113 0.000009140 -0.000458261 13 1 -0.000216992 -0.000008982 -0.000458213 14 6 -0.000065058 -0.001014337 0.002987278 15 1 -0.000112396 -0.000374480 0.000318751 16 1 -0.000029794 0.000061898 0.000496009 17 6 -0.000065281 0.001013031 0.002985383 18 1 -0.000112391 0.000374185 0.000318464 19 1 -0.000029768 -0.000061821 0.000495673 ------------------------------------------------------------------- Cartesian Forces: Max 0.004645152 RMS 0.001289626 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 = 0.000000049 at pt 46 Maximum DWI gradient std dev = 0.005954851 at pt 47 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24388 NET REACTION COORDINATE UP TO THIS POINT = 6.58947 # 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 16 0 1.634672 0.000065 0.140097 2 8 0 1.364413 0.000257 1.560339 3 8 0 3.010421 -0.000035 -0.290331 4 6 0 -1.822190 1.415060 -0.112708 5 6 0 -0.684879 0.713083 -0.494003 6 6 0 -0.684837 -0.713178 -0.493909 7 6 0 -1.822095 -1.415196 -0.112534 8 6 0 -2.942002 -0.697710 0.336860 9 6 0 -2.942047 0.697547 0.336774 10 1 0 -1.830659 2.503007 -0.113295 11 1 0 -1.830480 -2.503143 -0.112992 12 1 0 -3.812432 -1.240912 0.703589 13 1 0 -3.812515 1.240734 0.703437 14 6 0 0.682471 -1.298625 -0.653464 15 1 0 0.965278 -1.458333 -1.709520 16 1 0 0.787911 -2.292659 -0.186862 17 6 0 0.682400 1.298588 -0.653667 18 1 0 0.965174 1.458161 -1.709749 19 1 0 0.787783 2.292691 -0.187199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445728 0.000000 3 O 1.441511 2.476757 0.000000 4 C 3.743797 3.867194 5.038668 0.000000 5 C 2.508146 2.987983 3.768988 1.389832 0.000000 6 C 2.508147 2.988035 3.768946 2.443007 1.426261 7 C 3.743798 3.867278 5.038601 2.830256 2.443020 8 C 4.633741 4.530924 6.025900 2.433082 2.788418 9 C 4.633738 4.530886 6.025924 1.403902 2.405252 10 H 4.282224 4.390135 5.452762 1.087980 2.159068 11 H 4.282217 4.390261 5.452644 3.918212 3.435358 12 H 5.615024 5.392054 7.005640 3.417835 3.877359 13 H 5.615021 5.391998 7.005679 2.158211 3.390336 14 C 1.795278 2.655761 2.690270 3.732269 2.437631 15 H 2.448692 3.602606 2.885020 4.310008 2.985891 16 H 2.465865 2.939819 3.194743 4.534899 3.361240 17 C 1.795284 2.655678 2.690375 2.564990 1.495915 18 H 2.448714 3.602548 2.885155 3.212755 2.180792 19 H 2.465863 2.939667 3.194894 2.754586 2.181290 6 7 8 9 10 6 C 0.000000 7 C 1.389831 0.000000 8 C 2.405246 1.403899 0.000000 9 C 2.788400 2.433075 1.395257 0.000000 10 H 3.435348 3.918212 3.417940 2.167356 0.000000 11 H 2.159067 1.087980 2.167357 3.417936 5.006150 12 H 3.390333 2.158211 1.089590 2.156327 4.314123 13 H 3.877341 3.417827 2.156325 1.089591 2.487597 14 C 1.495907 2.564965 3.805082 4.254692 4.589118 15 H 2.180790 3.212735 4.475830 4.909411 5.104645 16 H 2.181290 2.754559 4.090281 4.809170 5.464497 17 C 2.437635 3.732283 4.254720 3.805107 2.838678 18 H 2.985887 4.310005 4.909421 4.475842 3.384826 19 H 3.361240 4.534916 4.809204 4.090314 2.627914 11 12 13 14 15 11 H 0.000000 12 H 2.487603 0.000000 13 H 4.314120 2.481646 0.000000 14 C 2.838644 4.695645 5.338017 0.000000 15 H 3.384788 5.356947 5.994549 1.104871 0.000000 16 H 2.627876 4.802316 5.868681 1.103150 1.745293 17 C 4.589123 5.338045 4.695672 2.597213 2.965713 18 H 5.104630 5.994558 5.356963 2.965725 2.916494 19 H 5.464507 5.868717 4.802352 3.622989 4.052054 16 17 18 19 16 H 0.000000 17 C 3.622995 0.000000 18 H 4.052069 1.104868 0.000000 19 H 4.585351 1.103150 1.745298 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4058898 0.7473406 0.6718266 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8852013939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_IRC.chk" B after Tr= -0.000399 0.000000 0.000344 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) = -0.856146282879E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-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 16 0.002346056 -0.000000207 -0.001245239 2 8 0.003061541 -0.000003105 -0.000246595 3 8 -0.000000397 0.000004183 -0.004332701 4 6 -0.000560538 -0.000045489 0.000264812 5 6 0.000113145 0.000029798 0.002385118 6 6 0.000113016 -0.000030677 0.002385764 7 6 -0.000561609 0.000045679 0.000265325 8 6 -0.001737108 0.000001532 -0.002695642 9 6 -0.001736521 -0.000000529 -0.002695557 10 1 -0.000040961 -0.000004004 0.000038435 11 1 -0.000041150 0.000004023 0.000038522 12 1 -0.000207102 0.000008670 -0.000435554 13 1 -0.000207006 -0.000008539 -0.000435517 14 6 -0.000139347 -0.000756068 0.002661804 15 1 -0.000103483 -0.000294544 0.000276285 16 1 -0.000027761 0.000053836 0.000417393 17 6 -0.000139558 0.000754927 0.002660204 18 1 -0.000103476 0.000294285 0.000276040 19 1 -0.000027740 -0.000053770 0.000417103 ------------------------------------------------------------------- Cartesian Forces: Max 0.004332701 RMS 0.001217745 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 = 0.005246552 at pt 47 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24396 NET REACTION COORDINATE UP TO THIS POINT = 6.83343 # 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 16 0 1.638230 0.000065 0.138513 2 8 0 1.374742 0.000249 1.560051 3 8 0 3.010419 -0.000023 -0.303403 4 6 0 -1.824588 1.414971 -0.111765 5 6 0 -0.684588 0.713125 -0.484613 6 6 0 -0.684546 -0.713224 -0.484516 7 6 0 -1.824497 -1.415106 -0.111589 8 6 0 -2.949179 -0.697641 0.325967 9 6 0 -2.949221 0.697481 0.325881 10 1 0 -1.832773 2.502935 -0.111511 11 1 0 -1.832603 -2.503070 -0.111203 12 1 0 -3.823516 -1.240920 0.683147 13 1 0 -3.823593 1.240748 0.682996 14 6 0 0.681734 -1.301262 -0.642916 15 1 0 0.960732 -1.471543 -1.698272 16 1 0 0.786598 -2.291367 -0.167235 17 6 0 0.681663 1.301220 -0.643125 18 1 0 0.960628 1.471359 -1.698510 19 1 0 0.786471 2.291400 -0.167586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445751 0.000000 3 O 1.441594 2.479496 0.000000 4 C 3.749094 3.877128 5.041451 0.000000 5 C 2.508431 2.988258 3.767558 1.389677 0.000000 6 C 2.508433 2.988305 3.767523 2.442918 1.426349 7 C 3.749098 3.877207 5.041395 2.830076 2.442930 8 C 4.643948 4.550418 6.033207 2.432990 2.788489 9 C 4.643943 4.550381 6.033227 1.403968 2.405350 10 H 4.286576 4.398376 5.455101 1.087995 2.158924 11 H 4.286575 4.398494 5.455002 3.918049 3.435300 12 H 5.627374 5.415842 7.015395 3.417799 3.877477 13 H 5.627368 5.415787 7.015427 2.158245 3.390435 14 C 1.794148 2.650897 2.689101 3.733858 2.439191 15 H 2.449166 3.599201 2.883097 4.313580 2.992127 16 H 2.463620 2.929323 3.195963 4.534127 3.360371 17 C 1.794153 2.650825 2.689192 2.564483 1.495869 18 H 2.449185 3.599150 2.883216 3.205990 2.180643 19 H 2.463617 2.929193 3.196093 2.754791 2.180705 6 7 8 9 10 6 C 0.000000 7 C 1.389676 0.000000 8 C 2.405345 1.403966 0.000000 9 C 2.788473 2.432983 1.395122 0.000000 10 H 3.435292 3.918049 3.417811 2.167356 0.000000 11 H 2.158923 1.087995 2.167357 3.417808 5.006005 12 H 3.390432 2.158245 1.089585 2.156253 4.314045 13 H 3.877461 3.417793 2.156251 1.089585 2.487513 14 C 1.495862 2.564462 3.806130 4.256452 4.590975 15 H 2.180641 3.205971 4.470332 4.908116 5.110573 16 H 2.180704 2.754768 4.091362 4.809649 5.463473 17 C 2.439194 3.733871 4.256477 3.806152 2.837097 18 H 2.992121 4.313574 4.908122 4.470344 3.374286 19 H 3.360372 4.534146 4.809682 4.091392 2.628371 11 12 13 14 15 11 H 0.000000 12 H 2.487519 0.000000 13 H 4.314043 2.481668 0.000000 14 C 2.837068 4.696740 5.340209 0.000000 15 H 3.374249 5.349147 5.993057 1.104813 0.000000 16 H 2.628340 4.804138 5.869633 1.103439 1.745425 17 C 4.590980 5.340235 4.696763 2.602482 2.979838 18 H 5.110555 5.993061 5.349162 2.979847 2.942903 19 H 5.463485 5.869669 4.804171 3.625483 4.066093 16 17 18 19 16 H 0.000000 17 C 3.625489 0.000000 18 H 4.066104 1.104811 0.000000 19 H 4.582768 1.103439 1.745430 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4122453 0.7457973 0.6696912 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8177952548 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_IRC.chk" B after Tr= -0.000412 0.000000 0.000282 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) = -0.862497104368E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.70D-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 16 0.002267753 -0.000000203 -0.000840219 2 8 0.003560740 -0.000002681 0.000029369 3 8 -0.000053418 0.000003620 -0.004082519 4 6 -0.000624230 -0.000050976 0.000205798 5 6 -0.000004233 0.000021112 0.002174808 6 6 -0.000004321 -0.000021839 0.002175382 7 6 -0.000625090 0.000051143 0.000206350 8 6 -0.001701130 -0.000001723 -0.002580837 9 6 -0.001700673 0.000002547 -0.002580823 10 1 -0.000046399 -0.000004524 0.000033999 11 1 -0.000046554 0.000004542 0.000034091 12 1 -0.000196594 0.000008159 -0.000413783 13 1 -0.000196518 -0.000008054 -0.000413761 14 6 -0.000192250 -0.000569961 0.002422488 15 1 -0.000095698 -0.000236783 0.000244034 16 1 -0.000026635 0.000046786 0.000360437 17 6 -0.000192441 0.000569002 0.002421165 18 1 -0.000095691 0.000236563 0.000243829 19 1 -0.000026619 -0.000046730 0.000360192 ------------------------------------------------------------------- Cartesian Forces: Max 0.004082519 RMS 0.001170048 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 = 0.000000022 at pt 35 Maximum DWI gradient std dev = 0.004601503 at pt 47 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24405 NET REACTION COORDINATE UP TO THIS POINT = 7.07748 # 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 16 0 1.641814 0.000064 0.137412 2 8 0 1.386893 0.000240 1.560515 3 8 0 3.010238 -0.000012 -0.316371 4 6 0 -1.827322 1.414860 -0.111034 5 6 0 -0.684705 0.713141 -0.475589 6 6 0 -0.684664 -0.713242 -0.475489 7 6 0 -1.827234 -1.414995 -0.110855 8 6 0 -2.956497 -0.697583 0.315038 9 6 0 -2.956538 0.697426 0.314952 10 1 0 -1.835232 2.502841 -0.109933 11 1 0 -1.835069 -2.502975 -0.109621 12 1 0 -3.834561 -1.240944 0.662804 13 1 0 -3.834635 1.240776 0.662653 14 6 0 0.680777 -1.303371 -0.632773 15 1 0 0.956245 -1.482835 -1.687531 16 1 0 0.785246 -2.290012 -0.149309 17 6 0 0.680705 1.303326 -0.632987 18 1 0 0.956141 1.482640 -1.687777 19 1 0 0.785120 2.290045 -0.149672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445755 0.000000 3 O 1.441702 2.481522 0.000000 4 C 3.754768 3.889268 5.044405 0.000000 5 C 2.509371 2.990897 3.766503 1.389563 0.000000 6 C 2.509374 2.990940 3.766473 2.442809 1.426383 7 C 3.754774 3.889343 5.044359 2.829855 2.442819 8 C 4.654324 4.572003 6.040464 2.432897 2.788596 9 C 4.654318 4.571968 6.040481 1.404031 2.405499 10 H 4.291261 4.408571 5.457607 1.088010 2.158805 11 H 4.291264 4.408682 5.457524 3.917844 3.435211 12 H 5.639755 5.441508 7.024954 3.417767 3.877626 13 H 5.639747 5.441456 7.024980 2.158287 3.390583 14 C 1.793243 2.647360 2.687981 3.735178 2.440404 15 H 2.449370 3.596495 2.880578 4.316274 2.997304 16 H 2.461781 2.920742 3.197279 4.533548 3.359485 17 C 1.793248 2.647298 2.688059 2.564191 1.495806 18 H 2.449386 3.596451 2.880682 3.199747 2.180345 19 H 2.461779 2.920630 3.197390 2.755412 2.180191 6 7 8 9 10 6 C 0.000000 7 C 1.389562 0.000000 8 C 2.405494 1.404029 0.000000 9 C 2.788583 2.432891 1.395009 0.000000 10 H 3.435204 3.917844 3.417681 2.167343 0.000000 11 H 2.158804 1.088009 2.167344 3.417678 5.005816 12 H 3.390580 2.158287 1.089578 2.156202 4.313973 13 H 3.877612 3.417761 2.156200 1.089578 2.487431 14 C 1.495801 2.564172 3.807241 4.258102 4.592484 15 H 2.180344 3.199729 4.465025 4.906459 5.115346 16 H 2.180191 2.755393 4.092932 4.810538 5.462590 17 C 2.440406 3.735190 4.258124 3.807261 2.835905 18 H 2.997295 4.316265 4.906462 4.465035 3.364842 19 H 3.359488 4.533567 4.810569 4.092959 2.629278 11 12 13 14 15 11 H 0.000000 12 H 2.487435 0.000000 13 H 4.313971 2.481720 0.000000 14 C 2.835881 4.697946 5.342262 0.000000 15 H 3.364806 5.341761 5.991156 1.104810 0.000000 16 H 2.629255 4.806526 5.871035 1.103681 1.745538 17 C 4.592489 5.342285 4.697967 2.606697 2.991768 18 H 5.115326 5.991157 5.341775 2.991775 2.965475 19 H 5.462604 5.871070 4.806556 3.627246 4.077857 16 17 18 19 16 H 0.000000 17 C 3.627251 0.000000 18 H 4.077866 1.104808 0.000000 19 H 4.580057 1.103681 1.745542 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4181122 0.7440158 0.6674937 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7337224494 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_IRC.chk" B after Tr= -0.000418 0.000000 0.000232 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) = -0.868563329565E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-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=1.57D-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=5.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.20D-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 16 0.002177874 -0.000000183 -0.000541865 2 8 0.003893647 -0.000002298 0.000215508 3 8 -0.000114619 0.000003085 -0.003883812 4 6 -0.000664256 -0.000052703 0.000146780 5 6 -0.000085965 0.000014388 0.002008541 6 6 -0.000086025 -0.000014977 0.002009045 7 6 -0.000664939 0.000052845 0.000147356 8 6 -0.001647875 -0.000004095 -0.002474518 9 6 -0.001647525 0.000004752 -0.002474572 10 1 -0.000050470 -0.000004677 0.000027528 11 1 -0.000050595 0.000004692 0.000027624 12 1 -0.000186133 0.000007612 -0.000393413 13 1 -0.000186075 -0.000007530 -0.000393404 14 6 -0.000228245 -0.000439893 0.002249356 15 1 -0.000088920 -0.000196238 0.000220895 16 1 -0.000026282 0.000041594 0.000320075 17 6 -0.000228415 0.000439115 0.002248276 18 1 -0.000088912 0.000196057 0.000220727 19 1 -0.000026271 -0.000041545 0.000319873 ------------------------------------------------------------------- Cartesian Forces: Max 0.003893647 RMS 0.001134977 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 = 0.000000015 at pt 47 Maximum DWI gradient std dev = 0.004129227 at pt 71 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24412 NET REACTION COORDINATE UP TO THIS POINT = 7.32160 # 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 16 0 1.645376 0.000064 0.136692 2 8 0 1.400395 0.000233 1.561525 3 8 0 3.009847 -0.000003 -0.329231 4 6 0 -1.830300 1.414739 -0.110529 5 6 0 -0.685130 0.713136 -0.466895 6 6 0 -0.685089 -0.713239 -0.466793 7 6 0 -1.830214 -1.414873 -0.110347 8 6 0 -2.963826 -0.697535 0.304154 9 6 0 -2.963865 0.697381 0.304068 10 1 0 -1.837967 2.502734 -0.108658 11 1 0 -1.837810 -2.502868 -0.108340 12 1 0 -3.845425 -1.240978 0.642707 13 1 0 -3.845496 1.240813 0.642557 14 6 0 0.679656 -1.305090 -0.622924 15 1 0 0.951857 -1.492712 -1.677149 16 1 0 0.783840 -2.288613 -0.132624 17 6 0 0.679583 1.305042 -0.623143 18 1 0 0.951753 1.492508 -1.677402 19 1 0 0.783714 2.288648 -0.132998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445740 0.000000 3 O 1.441827 2.483001 0.000000 4 C 3.760684 3.903073 5.047409 0.000000 5 C 2.510786 2.995352 3.765683 1.389482 0.000000 6 C 2.510789 2.995390 3.765658 2.442688 1.426374 7 C 3.760692 3.903142 5.047371 2.829612 2.442696 8 C 4.664701 4.595029 6.047519 2.432806 2.788721 9 C 4.664694 4.594996 6.047532 1.404088 2.405674 10 H 4.296188 4.420295 5.460187 1.088023 2.158710 11 H 4.296195 4.420400 5.460119 3.917615 3.435100 12 H 5.652003 5.468406 7.034162 3.417737 3.877788 13 H 5.651994 5.468356 7.034182 2.158334 3.390758 14 C 1.792501 2.644835 2.686875 3.736294 2.441356 15 H 2.449361 3.594313 2.877566 4.318329 3.001700 16 H 2.460248 2.913606 3.198672 4.533104 3.358587 17 C 1.792505 2.644781 2.686942 2.564043 1.495729 18 H 2.449375 3.594275 2.877656 3.193894 2.179939 19 H 2.460246 2.913511 3.198765 2.756318 2.179731 6 7 8 9 10 6 C 0.000000 7 C 1.389481 0.000000 8 C 2.405670 1.404087 0.000000 9 C 2.788709 2.432801 1.394916 0.000000 10 H 3.435094 3.917615 3.417556 2.167323 0.000000 11 H 2.158710 1.088023 2.167324 3.417554 5.005602 12 H 3.390756 2.158334 1.089571 2.156168 4.313909 13 H 3.877777 3.417732 2.156166 1.089571 2.487356 14 C 1.495725 2.564027 3.808353 4.259630 4.593737 15 H 2.179938 3.193877 4.459870 4.904550 5.119265 16 H 2.179730 2.756301 4.094790 4.811669 5.461818 17 C 2.441358 3.736305 4.259650 3.808370 2.834999 18 H 3.001690 4.318318 4.904550 4.459879 3.356196 19 H 3.358590 4.533123 4.811699 4.094815 2.630520 11 12 13 14 15 11 H 0.000000 12 H 2.487360 0.000000 13 H 4.313908 2.481791 0.000000 14 C 2.834978 4.699179 5.344162 0.000000 15 H 3.356161 5.334699 5.988972 1.104847 0.000000 16 H 2.630502 4.809238 5.872691 1.103887 1.745637 17 C 4.593742 5.344182 4.699197 2.610132 3.002081 18 H 5.119243 5.988970 5.334712 3.002086 2.985220 19 H 5.461833 5.872725 4.809264 3.628472 4.087953 16 17 18 19 16 H 0.000000 17 C 3.628476 0.000000 18 H 4.087960 1.104845 0.000000 19 H 4.577261 1.103887 1.745640 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4235411 0.7420805 0.6652745 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6382375498 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_IRC.chk" B after Tr= -0.000419 0.000000 0.000197 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) = -0.874410530131E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-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 16 0.002085144 -0.000000157 -0.000324191 2 8 0.004098822 -0.000001959 0.000334730 3 8 -0.000178192 0.000002596 -0.003723326 4 6 -0.000685896 -0.000052750 0.000092536 5 6 -0.000141737 0.000009273 0.001873777 6 6 -0.000141777 -0.000009738 0.001874215 7 6 -0.000686432 0.000052863 0.000093125 8 6 -0.001584954 -0.000005845 -0.002376595 9 6 -0.001584694 0.000006353 -0.002376710 10 1 -0.000053181 -0.000004650 0.000020643 11 1 -0.000053280 0.000004663 0.000020739 12 1 -0.000175932 0.000007076 -0.000374665 13 1 -0.000175887 -0.000007015 -0.000374669 14 6 -0.000251537 -0.000350772 0.002124123 15 1 -0.000082954 -0.000168318 0.000204848 16 1 -0.000026445 0.000038161 0.000291807 17 6 -0.000251684 0.000350164 0.002123259 18 1 -0.000082947 0.000168173 0.000204711 19 1 -0.000026439 -0.000038118 0.000291644 ------------------------------------------------------------------- Cartesian Forces: Max 0.004098822 RMS 0.001105644 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 = 0.003822493 at pt 71 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24417 NET REACTION COORDINATE UP TO THIS POINT = 7.56577 # 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 16 0 1.648891 0.000064 0.136265 2 8 0 1.414876 0.000227 1.562912 3 8 0 3.009228 0.000006 -0.342003 4 6 0 -1.833445 1.414611 -0.110240 5 6 0 -0.685780 0.713113 -0.458487 6 6 0 -0.685740 -0.713218 -0.458384 7 6 0 -1.833362 -1.414745 -0.110056 8 6 0 -2.971087 -0.697496 0.293351 9 6 0 -2.971126 0.697345 0.293264 10 1 0 -1.840912 2.502619 -0.107711 11 1 0 -1.840760 -2.502753 -0.107388 12 1 0 -3.856031 -1.241017 0.622910 13 1 0 -3.856100 1.240856 0.622760 14 6 0 0.678414 -1.306534 -0.613262 15 1 0 0.947590 -1.501609 -1.666982 16 1 0 0.782366 -2.287176 -0.116773 17 6 0 0.678341 1.306484 -0.613484 18 1 0 0.947487 1.501398 -1.667240 19 1 0 0.782240 2.287212 -0.117156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445712 0.000000 3 O 1.441963 2.484081 0.000000 4 C 3.766746 3.918101 5.050377 0.000000 5 C 2.512540 3.001169 3.764993 1.389428 0.000000 6 C 2.512544 3.001204 3.764972 2.442558 1.426331 7 C 3.766755 3.918165 5.050346 2.829356 2.442565 8 C 4.674983 4.619012 6.054283 2.432717 2.788854 9 C 4.674976 4.618982 6.054294 1.404138 2.405864 10 H 4.301283 4.433182 5.462767 1.088036 2.158635 11 H 4.301293 4.433280 5.462712 3.917372 3.434973 12 H 5.664033 5.496067 7.042938 3.417708 3.877955 13 H 5.664023 5.496020 7.042953 2.158381 3.390948 14 C 1.791875 2.643054 2.685762 3.737259 2.442122 15 H 2.449193 3.592504 2.874155 4.319948 3.005554 16 H 2.458935 2.907512 3.200132 4.532741 3.357671 17 C 1.791877 2.643008 2.685819 2.563984 1.495640 18 H 2.449205 3.592471 2.874232 3.188317 2.179458 19 H 2.458933 2.907431 3.200210 2.757406 2.179307 6 7 8 9 10 6 C 0.000000 7 C 1.389428 0.000000 8 C 2.405861 1.404137 0.000000 9 C 2.788844 2.432713 1.394841 0.000000 10 H 3.434968 3.917372 3.417438 2.167298 0.000000 11 H 2.158635 1.088036 2.167298 3.417436 5.005372 12 H 3.390946 2.158382 1.089564 2.156147 4.313853 13 H 3.877945 3.417704 2.156146 1.089564 2.487291 14 C 1.495636 2.563971 3.809427 4.261040 4.594806 15 H 2.179458 3.188300 4.454833 4.902479 5.122589 16 H 2.179306 2.757392 4.096790 4.812919 5.461118 17 C 2.442123 3.737268 4.261057 3.809442 2.834287 18 H 3.005543 4.319934 4.902476 4.454840 3.348096 19 H 3.357675 4.532760 4.812947 4.096813 2.631998 11 12 13 14 15 11 H 0.000000 12 H 2.487294 0.000000 13 H 4.313851 2.481873 0.000000 14 C 2.834270 4.700384 5.345911 0.000000 15 H 3.348062 5.327879 5.986607 1.104915 0.000000 16 H 2.631986 4.812100 5.874460 1.104067 1.745727 17 C 4.594810 5.345929 4.700399 2.613018 3.011269 18 H 5.122566 5.986603 5.327891 3.011272 3.003007 19 H 5.461134 5.874492 4.812123 3.629313 4.096885 16 17 18 19 16 H 0.000000 17 C 3.629316 0.000000 18 H 4.096890 1.104913 0.000000 19 H 4.574388 1.104067 1.745730 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4285927 0.7400533 0.6630596 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5353248306 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_IRC.chk" B after Tr= -0.000416 0.000000 0.000174 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) = -0.880074213003E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.19D-04 Max=6.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.34D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.89D-07 Max=5.66D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.74D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.89D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.09D-09 Max=4.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001993226 -0.000000135 -0.000166293 2 8 0.004210195 -0.000001662 0.000405726 3 8 -0.000241087 0.000002161 -0.003589404 4 6 -0.000693746 -0.000052130 0.000045089 5 6 -0.000179026 0.000005433 0.001761690 6 6 -0.000179051 -0.000005789 0.001762072 7 6 -0.000694158 0.000052218 0.000045681 8 6 -0.001517252 -0.000007151 -0.002286457 9 6 -0.001517066 0.000007527 -0.002286619 10 1 -0.000054707 -0.000004550 0.000014187 11 1 -0.000054786 0.000004560 0.000014282 12 1 -0.000166066 0.000006590 -0.000357545 13 1 -0.000166033 -0.000006548 -0.000357561 14 6 -0.000265637 -0.000290417 0.002032116 15 1 -0.000077641 -0.000149323 0.000193876 16 1 -0.000026883 0.000036077 0.000272044 17 6 -0.000265768 0.000289965 0.002031436 18 1 -0.000077634 0.000149209 0.000193765 19 1 -0.000026880 -0.000036037 0.000271915 ------------------------------------------------------------------- Cartesian Forces: Max 0.004210195 RMS 0.001078541 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 = 0.003635267 at pt 71 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24419 NET REACTION COORDINATE UP TO THIS POINT = 7.80996 # 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 16 0 1.652346 0.000064 0.136061 2 8 0 1.430062 0.000222 1.564544 3 8 0 3.008373 0.000013 -0.354715 4 6 0 -1.836702 1.414479 -0.110150 5 6 0 -0.686596 0.713076 -0.450320 6 6 0 -0.686555 -0.713183 -0.450215 7 6 0 -1.836621 -1.414613 -0.109963 8 6 0 -2.978235 -0.697465 0.282636 9 6 0 -2.978273 0.697315 0.282549 10 1 0 -1.844009 2.502499 -0.107080 11 1 0 -1.843861 -2.502632 -0.106752 12 1 0 -3.866347 -1.241060 0.603415 13 1 0 -3.866414 1.240901 0.603263 14 6 0 0.677086 -1.307792 -0.603699 15 1 0 0.943453 -1.509864 -1.656908 16 1 0 0.780817 -2.285696 -0.101437 17 6 0 0.677012 1.307739 -0.603924 18 1 0 0.943349 1.509647 -1.657171 19 1 0 0.780691 2.285733 -0.101827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445674 0.000000 3 O 1.442107 2.484879 0.000000 4 C 3.772883 3.934015 5.053245 0.000000 5 C 2.514533 3.008003 3.764359 1.389398 0.000000 6 C 2.514538 3.008034 3.764341 2.442423 1.426259 7 C 3.772893 3.934075 5.053220 2.829092 2.442429 8 C 4.685116 4.643613 6.060708 2.432630 2.788990 9 C 4.685109 4.643584 6.060715 1.404180 2.406061 10 H 4.306484 4.446939 5.465289 1.088049 2.158577 11 H 4.306496 4.447030 5.465244 3.917120 3.434834 12 H 5.675806 5.524174 7.051245 3.417678 3.878121 13 H 5.675796 5.524129 7.051257 2.158429 3.391147 14 C 1.791330 2.641808 2.684631 3.738112 2.442757 15 H 2.448908 3.590947 2.870424 4.321285 3.009049 16 H 2.457777 2.902143 3.201659 4.532415 3.356733 17 C 1.791332 2.641769 2.684679 2.563975 1.495542 18 H 2.448918 3.590919 2.870490 3.182926 2.178929 19 H 2.457775 2.902075 3.201724 2.758605 2.178906 6 7 8 9 10 6 C 0.000000 7 C 1.389398 0.000000 8 C 2.406058 1.404179 0.000000 9 C 2.788982 2.432627 1.394780 0.000000 10 H 3.434830 3.917120 3.417327 2.167269 0.000000 11 H 2.158576 1.088049 2.167270 3.417325 5.005132 12 H 3.391145 2.158429 1.089558 2.156138 4.313802 13 H 3.878113 3.417675 2.156137 1.089558 2.487235 14 C 1.495538 2.563964 3.810442 4.262340 4.595745 15 H 2.178929 3.182910 4.449883 4.900312 5.125521 16 H 2.178905 2.758594 4.098837 4.814204 5.460454 17 C 2.442758 3.738121 4.262355 3.810454 2.833700 18 H 3.009037 4.321270 4.900308 4.449889 3.340345 19 H 3.356738 4.532433 4.814231 4.098857 2.633642 11 12 13 14 15 11 H 0.000000 12 H 2.487238 0.000000 13 H 4.313801 2.481961 0.000000 14 C 2.833686 4.701528 5.347521 0.000000 15 H 3.340312 5.321230 5.984137 1.105004 0.000000 16 H 2.633633 4.814999 5.876244 1.104230 1.745811 17 C 4.595749 5.347537 4.701541 2.615531 3.019711 18 H 5.125497 5.984130 5.321241 3.019712 3.019511 19 H 5.460471 5.876275 4.815019 3.629880 4.105037 16 17 18 19 16 H 0.000000 17 C 3.629882 0.000000 18 H 4.105040 1.105002 0.000000 19 H 4.571430 1.104230 1.745813 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4333233 0.7379780 0.6608649 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4278600093 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_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) = -0.885573454458E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.21D-04 Max=6.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.30D-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=5.50D-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 16 0.001903657 -0.000000111 -0.000052199 2 8 0.004254449 -0.000001406 0.000442617 3 8 -0.000301804 0.000001777 -0.003473111 4 6 -0.000691534 -0.000051280 0.000004898 5 6 -0.000203330 0.000002586 0.001666205 6 6 -0.000203342 -0.000002844 0.001666539 7 6 -0.000691843 0.000051348 0.000005484 8 6 -0.001447775 -0.000008177 -0.002203211 9 6 -0.001447650 0.000008437 -0.002203411 10 1 -0.000055274 -0.000004437 0.000008502 11 1 -0.000055335 0.000004444 0.000008596 12 1 -0.000156589 0.000006166 -0.000341955 13 1 -0.000156565 -0.000006139 -0.000341980 14 6 -0.000273193 -0.000249826 0.001962419 15 1 -0.000072851 -0.000136443 0.000186368 16 1 -0.000027436 0.000034954 0.000258084 17 6 -0.000273307 0.000249510 0.001961895 18 1 -0.000072844 0.000136358 0.000186278 19 1 -0.000027436 -0.000034917 0.000257985 ------------------------------------------------------------------- Cartesian Forces: Max 0.004254449 RMS 0.001052097 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 = 0.003531351 at pt 71 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 8.05416 # 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 16 0 1.655736 0.000064 0.136026 2 8 0 1.445755 0.000217 1.566326 3 8 0 3.007281 0.000019 -0.367390 4 6 0 -1.840028 1.414345 -0.110235 5 6 0 -0.687531 0.713029 -0.442354 6 6 0 -0.687490 -0.713137 -0.442248 7 6 0 -1.839948 -1.414477 -0.110045 8 6 0 -2.985246 -0.697441 0.272007 9 6 0 -2.985283 0.697292 0.271918 10 1 0 -1.847211 2.502376 -0.106737 11 1 0 -1.847066 -2.502508 -0.106404 12 1 0 -3.876362 -1.241106 0.584199 13 1 0 -3.876428 1.240947 0.584045 14 6 0 0.675695 -1.308925 -0.594169 15 1 0 0.939443 -1.517723 -1.646834 16 1 0 0.779192 -2.284166 -0.086379 17 6 0 0.675621 1.308871 -0.594396 18 1 0 0.939340 1.517501 -1.647101 19 1 0 0.779066 2.284205 -0.086774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445631 0.000000 3 O 1.442256 2.485481 0.000000 4 C 3.779048 3.950567 5.055972 0.000000 5 C 2.516693 3.015594 3.763727 1.389387 0.000000 6 C 2.516697 3.015622 3.763712 2.442284 1.426166 7 C 3.779058 3.950623 5.055952 2.828822 2.442289 8 C 4.695074 4.668593 6.066766 2.432544 2.789127 9 C 4.695067 4.668566 6.066772 1.404213 2.406262 10 H 4.311744 4.461341 5.467707 1.088060 2.158531 11 H 4.311758 4.461426 5.467672 3.916861 3.434685 12 H 5.687308 5.552512 7.059069 3.417647 3.878285 13 H 5.687297 5.552470 7.059078 2.158475 3.391350 14 C 1.790842 2.640943 2.683478 3.738884 2.443303 15 H 2.448538 3.589552 2.866438 4.322455 3.012320 16 H 2.456725 2.897265 3.203256 4.532093 3.355767 17 C 1.790844 2.640910 2.683518 2.563986 1.495435 18 H 2.448547 3.589529 2.866495 3.177654 2.178371 19 H 2.456724 2.897208 3.203310 2.759866 2.178518 6 7 8 9 10 6 C 0.000000 7 C 1.389387 0.000000 8 C 2.406260 1.404212 0.000000 9 C 2.789120 2.432541 1.394733 0.000000 10 H 3.434682 3.916861 3.417221 2.167237 0.000000 11 H 2.158531 1.088060 2.167237 3.417219 5.004884 12 H 3.391349 2.158475 1.089552 2.156137 4.313757 13 H 3.878278 3.417644 2.156136 1.089552 2.487188 14 C 1.495433 2.563977 3.811386 4.263540 4.596592 15 H 2.178371 3.177640 4.444997 4.898099 5.128210 16 H 2.178516 2.759857 4.100869 4.815469 5.459798 17 C 2.443305 3.738891 4.263553 3.811397 2.833186 18 H 3.012307 4.322439 4.898093 4.445002 3.332801 19 H 3.355772 4.532111 4.815494 4.100887 2.635399 11 12 13 14 15 11 H 0.000000 12 H 2.487190 0.000000 13 H 4.313756 2.482053 0.000000 14 C 2.833175 4.702593 5.349006 0.000000 15 H 3.332770 5.314697 5.981613 1.105108 0.000000 16 H 2.635394 4.817866 5.877983 1.104381 1.745891 17 C 4.596596 5.349020 4.702604 2.617796 3.027683 18 H 5.128185 5.981605 5.314707 3.027682 3.035225 19 H 5.459815 5.878013 4.817884 3.630251 4.112683 16 17 18 19 16 H 0.000000 17 C 3.630252 0.000000 18 H 4.112685 1.105107 0.000000 19 H 4.568371 1.104381 1.745893 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4377803 0.7358844 0.6587004 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3178727778 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_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) = -0.890918842935E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-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=7.22D-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=5.34D-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 16 0.001816959 -0.000000090 0.000030052 2 8 0.004251404 -0.000001186 0.000455700 3 8 -0.000359458 0.000001445 -0.003368171 4 6 -0.000682097 -0.000050369 -0.000028431 5 6 -0.000218540 0.000000502 0.001583121 6 6 -0.000218542 -0.000000677 0.001583410 7 6 -0.000682320 0.000050418 -0.000027856 8 6 -0.001378403 -0.000008988 -0.002125931 9 6 -0.001378326 0.000009148 -0.002126156 10 1 -0.000055096 -0.000004324 0.000003694 11 1 -0.000055142 0.000004330 0.000003785 12 1 -0.000147519 0.000005808 -0.000327717 13 1 -0.000147502 -0.000005795 -0.000327747 14 6 -0.000276166 -0.000222521 0.001907270 15 1 -0.000068512 -0.000127677 0.000181141 16 1 -0.000027984 0.000034484 0.000247982 17 6 -0.000276264 0.000222323 0.001906876 18 1 -0.000068506 0.000127616 0.000181070 19 1 -0.000027986 -0.000034449 0.000247909 ------------------------------------------------------------------- Cartesian Forces: Max 0.004251404 RMS 0.001025714 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 = 0.003484470 at pt 71 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 8.29837 # 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 16 0 1.659059 0.000063 0.136119 2 8 0 1.461816 0.000213 1.568184 3 8 0 3.005949 0.000024 -0.380044 4 6 0 -1.843392 1.414207 -0.110472 5 6 0 -0.688553 0.712973 -0.434557 6 6 0 -0.688513 -0.713082 -0.434448 7 6 0 -1.843312 -1.414340 -0.110280 8 6 0 -2.992106 -0.697422 0.261451 9 6 0 -2.992143 0.697274 0.261361 10 1 0 -1.850480 2.502249 -0.106647 11 1 0 -1.850337 -2.502382 -0.106308 12 1 0 -3.886080 -1.241152 0.565229 13 1 0 -3.886145 1.240995 0.565073 14 6 0 0.674259 -1.309979 -0.584625 15 1 0 0.935558 -1.525361 -1.636694 16 1 0 0.777490 -2.282579 -0.071433 17 6 0 0.674184 1.309925 -0.584854 18 1 0 0.935455 1.525136 -1.636964 19 1 0 0.777364 2.282620 -0.071832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445584 0.000000 3 O 1.442407 2.485949 0.000000 4 C 3.785204 3.967577 5.058527 0.000000 5 C 2.518967 3.023753 3.763060 1.389392 0.000000 6 C 2.518971 3.023779 3.763048 2.442143 1.426055 7 C 3.785215 3.967628 5.058511 2.828547 2.442148 8 C 4.704841 4.693790 6.072447 2.432458 2.789265 9 C 4.704834 4.693765 6.072452 1.404238 2.406465 10 H 4.317028 4.476221 5.469990 1.088072 2.158496 11 H 4.317043 4.476299 5.469961 3.916597 3.434530 12 H 5.698536 5.580940 7.066408 3.417613 3.878447 13 H 5.698525 5.580901 7.066414 2.158519 3.391556 14 C 1.790395 2.640347 2.682301 3.739596 2.443791 15 H 2.448109 3.588253 2.862252 4.323537 3.015462 16 H 2.455748 2.892712 3.204925 4.531752 3.354769 17 C 1.790396 2.640319 2.682335 2.564000 1.495324 18 H 2.448116 3.588234 2.862300 3.172455 2.177796 19 H 2.455747 2.892664 3.204970 2.761158 2.178136 6 7 8 9 10 6 C 0.000000 7 C 1.389392 0.000000 8 C 2.406463 1.404237 0.000000 9 C 2.789259 2.432456 1.394696 0.000000 10 H 3.434527 3.916597 3.417119 2.167201 0.000000 11 H 2.158496 1.088072 2.167201 3.417118 5.004631 12 H 3.391555 2.158519 1.089547 2.156143 4.313715 13 H 3.878441 3.417611 2.156142 1.089547 2.487147 14 C 1.495321 2.563993 3.812257 4.264652 4.597375 15 H 2.177796 3.172441 4.440156 4.895871 5.130760 16 H 2.178134 2.761151 4.102852 4.816680 5.459126 17 C 2.443792 3.739602 4.264664 3.812266 2.832710 18 H 3.015449 4.323521 4.895864 4.440160 3.325365 19 H 3.354775 4.531770 4.816704 4.102868 2.637236 11 12 13 14 15 11 H 0.000000 12 H 2.487149 0.000000 13 H 4.313714 2.482147 0.000000 14 C 2.832701 4.703572 5.350379 0.000000 15 H 3.325336 5.308241 5.979073 1.105222 0.000000 16 H 2.637234 4.820663 5.879643 1.104524 1.745969 17 C 4.597379 5.350391 4.703581 2.619904 3.035380 18 H 5.130735 5.979063 5.308250 3.035378 3.050497 19 H 5.459143 5.879670 4.820679 3.630476 4.120017 16 17 18 19 16 H 0.000000 17 C 3.630477 0.000000 18 H 4.120017 1.105221 0.000000 19 H 4.565199 1.104524 1.745970 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4420019 0.7337929 0.6565721 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2067812671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_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) = -0.896116693039E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.24D-04 Max=6.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.20D-06 Max=8.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=5.18D-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 16 0.001733328 -0.000000076 0.000089182 2 8 0.004215350 -0.000000997 0.000452332 3 8 -0.000413608 0.000001161 -0.003270334 4 6 -0.000667573 -0.000049451 -0.000055634 5 6 -0.000227400 -0.000000991 0.001509493 6 6 -0.000227394 0.000000888 0.001509746 7 6 -0.000667728 0.000049484 -0.000055077 8 6 -0.001310259 -0.000009631 -0.002053720 9 6 -0.001310221 0.000009705 -0.002053963 10 1 -0.000054360 -0.000004220 -0.000000270 11 1 -0.000054393 0.000004225 -0.000000183 12 1 -0.000138864 0.000005511 -0.000314649 13 1 -0.000138853 -0.000005508 -0.000314685 14 6 -0.000275940 -0.000204013 0.001861324 15 1 -0.000064570 -0.000121612 0.000177382 16 1 -0.000028460 0.000034453 0.000240374 17 6 -0.000276028 0.000203916 0.001861037 18 1 -0.000064563 0.000121572 0.000177325 19 1 -0.000028464 -0.000034418 0.000240321 ------------------------------------------------------------------- Cartesian Forces: Max 0.004215350 RMS 0.000999235 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 = 0.003478788 at pt 71 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 8.54258 # 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 16 0 1.662314 0.000063 0.136311 2 8 0 1.478144 0.000209 1.570067 3 8 0 3.004380 0.000028 -0.392689 4 6 0 -1.846769 1.414068 -0.110842 5 6 0 -0.689639 0.712911 -0.426899 6 6 0 -0.689599 -0.713020 -0.426790 7 6 0 -1.846690 -1.414201 -0.110647 8 6 0 -2.998810 -0.697408 0.250960 9 6 0 -2.998847 0.697260 0.250869 10 1 0 -1.853787 2.502121 -0.106775 11 1 0 -1.853645 -2.502253 -0.106430 12 1 0 -3.895506 -1.241200 0.546472 13 1 0 -3.895571 1.241042 0.546314 14 6 0 0.672789 -1.310985 -0.575035 15 1 0 0.931789 -1.532898 -1.626442 16 1 0 0.775716 -2.280928 -0.056485 17 6 0 0.672714 1.310930 -0.575266 18 1 0 0.931686 1.532671 -1.626715 19 1 0 0.775590 2.280971 -0.056887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445537 0.000000 3 O 1.442561 2.486324 0.000000 4 C 3.791326 3.984909 5.060889 0.000000 5 C 2.521317 3.032343 3.762333 1.389411 0.000000 6 C 2.521321 3.032366 3.762323 2.442001 1.425930 7 C 3.791337 3.984956 5.060877 2.828269 2.442005 8 C 4.714412 4.719092 6.077745 2.432372 2.789402 9 C 4.714406 4.719069 6.077749 1.404255 2.406669 10 H 4.322308 4.491450 5.472111 1.088082 2.158470 11 H 4.322323 4.491523 5.472089 3.916329 3.434368 12 H 5.709495 5.609363 7.073266 3.417577 3.878606 13 H 5.709484 5.609327 7.073271 2.158560 3.391764 14 C 1.789977 2.639941 2.681104 3.740263 2.444240 15 H 2.447639 3.587004 2.857909 4.324585 3.018541 16 H 2.454821 2.888367 3.206671 4.531378 3.353736 17 C 1.789978 2.639917 2.681132 2.564004 1.495207 18 H 2.447644 3.586987 2.857950 3.167294 2.177214 19 H 2.454820 2.888328 3.206707 2.762462 2.177755 6 7 8 9 10 6 C 0.000000 7 C 1.389411 0.000000 8 C 2.406667 1.404254 0.000000 9 C 2.789397 2.432370 1.394668 0.000000 10 H 3.434366 3.916330 3.417021 2.167162 0.000000 11 H 2.158469 1.088082 2.167163 3.417020 5.004373 12 H 3.391763 2.158560 1.089541 2.156155 4.313675 13 H 3.878601 3.417575 2.156155 1.089542 2.487112 14 C 1.495206 2.563998 3.813055 4.265686 4.598111 15 H 2.177214 3.167281 4.435345 4.893648 5.133244 16 H 2.177754 2.762457 4.104766 4.817821 5.458422 17 C 2.444241 3.740268 4.265695 3.813062 2.832247 18 H 3.018528 4.324568 4.893640 4.435349 3.317968 19 H 3.353742 4.531395 4.817842 4.104781 2.639132 11 12 13 14 15 11 H 0.000000 12 H 2.487113 0.000000 13 H 4.313675 2.482242 0.000000 14 C 2.832240 4.704463 5.351652 0.000000 15 H 3.317940 5.301832 5.976538 1.105343 0.000000 16 H 2.639133 4.823371 5.881204 1.104662 1.746046 17 C 4.598115 5.351663 4.704471 2.621915 3.042934 18 H 5.133220 5.976528 5.301840 3.042932 3.065569 19 H 5.458439 5.881230 4.823385 3.630591 4.127166 16 17 18 19 16 H 0.000000 17 C 3.630591 0.000000 18 H 4.127165 1.105342 0.000000 19 H 4.561899 1.104662 1.746047 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4460177 0.7317171 0.6544835 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0955718161 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_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) = -0.901171183227E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-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 16 0.001652812 -0.000000058 0.000131524 2 8 0.004156432 -0.000000837 0.000437715 3 8 -0.000464041 0.000000918 -0.003176841 4 6 -0.000649572 -0.000048539 -0.000077556 5 6 -0.000231820 -0.000002043 0.001443217 6 6 -0.000231808 0.000002002 0.001443431 7 6 -0.000649670 0.000048561 -0.000077018 8 6 -0.001243991 -0.000010157 -0.001985785 9 6 -0.001243983 0.000010160 -0.001986042 10 1 -0.000053215 -0.000004124 -0.000003478 11 1 -0.000053238 0.000004127 -0.000003394 12 1 -0.000130620 0.000005264 -0.000302578 13 1 -0.000130613 -0.000005271 -0.000302616 14 6 -0.000273494 -0.000191233 0.001820991 15 1 -0.000060976 -0.000117278 0.000174536 16 1 -0.000028828 0.000034712 0.000234323 17 6 -0.000273570 0.000191219 0.001820791 18 1 -0.000060970 0.000117256 0.000174491 19 1 -0.000028833 -0.000034678 0.000234288 ------------------------------------------------------------------- Cartesian Forces: Max 0.004156432 RMS 0.000972684 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 = 0.003504575 at pt 71 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 8.78680 # 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 16 0 1.665501 0.000063 0.136578 2 8 0 1.494668 0.000206 1.571937 3 8 0 3.002575 0.000031 -0.405327 4 6 0 -1.850143 1.413928 -0.111326 5 6 0 -0.690772 0.712843 -0.419361 6 6 0 -0.690731 -0.712952 -0.419251 7 6 0 -1.850065 -1.414060 -0.111128 8 6 0 -3.005356 -0.697398 0.240522 9 6 0 -3.005392 0.697250 0.240430 10 1 0 -1.857109 2.501990 -0.107088 11 1 0 -1.856969 -2.502122 -0.106739 12 1 0 -3.904652 -1.241247 0.527898 13 1 0 -3.904716 1.241089 0.527737 14 6 0 0.671295 -1.311962 -0.565379 15 1 0 0.928128 -1.540413 -1.616050 16 1 0 0.773874 -2.279208 -0.041460 17 6 0 0.671219 1.311908 -0.565611 18 1 0 0.928025 1.540185 -1.616325 19 1 0 0.773748 2.279252 -0.041864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445490 0.000000 3 O 1.442715 2.486636 0.000000 4 C 3.797397 4.002468 5.063044 0.000000 5 C 2.523717 3.041261 3.761530 1.389441 0.000000 6 C 2.523721 3.041282 3.761522 2.441858 1.425795 7 C 3.797408 4.002511 5.063035 2.827988 2.441861 8 C 4.723787 4.744421 6.082660 2.432285 2.789538 9 C 4.723780 4.744400 6.082663 1.404265 2.406872 10 H 4.327562 4.506935 5.474055 1.088093 2.158450 11 H 4.327578 4.507002 5.474038 3.916059 3.434203 12 H 5.720191 5.637719 7.079651 3.417538 3.878762 13 H 5.720181 5.637685 7.079654 2.158598 3.391972 14 C 1.789581 2.639669 2.679890 3.740895 2.444664 15 H 2.447139 3.585769 2.853445 4.325635 3.021599 16 H 2.453930 2.884151 3.208494 4.530960 3.352666 17 C 1.789582 2.639648 2.679913 2.563991 1.495088 18 H 2.447144 3.585755 2.853480 3.162149 2.176631 19 H 2.453929 2.884118 3.208524 2.763768 2.177375 6 7 8 9 10 6 C 0.000000 7 C 1.389441 0.000000 8 C 2.406871 1.404265 0.000000 9 C 2.789534 2.432283 1.394648 0.000000 10 H 3.434201 3.916059 3.416927 2.167121 0.000000 11 H 2.158450 1.088093 2.167121 3.416926 5.004113 12 H 3.391972 2.158598 1.089537 2.156172 4.313637 13 H 3.878758 3.417537 2.156171 1.089537 2.487081 14 C 1.495086 2.563986 3.813781 4.266649 4.598814 15 H 2.176632 3.162137 4.430556 4.891445 5.135712 16 H 2.177373 2.763764 4.106606 4.818881 5.457677 17 C 2.444665 3.740900 4.266657 3.813788 2.831781 18 H 3.021587 4.325618 4.891436 4.430559 3.310565 19 H 3.352671 4.530976 4.818901 4.106619 2.641074 11 12 13 14 15 11 H 0.000000 12 H 2.487082 0.000000 13 H 4.313637 2.482337 0.000000 14 C 2.831775 4.705268 5.352836 0.000000 15 H 3.310539 5.295448 5.974024 1.105469 0.000000 16 H 2.641077 4.825985 5.882660 1.104798 1.746123 17 C 4.598818 5.352846 4.705274 2.623870 3.050436 18 H 5.135688 5.974013 5.295456 3.050433 3.080598 19 H 5.457694 5.882684 4.825997 3.630618 4.134216 16 17 18 19 16 H 0.000000 17 C 3.630618 0.000000 18 H 4.134214 1.105469 0.000000 19 H 4.558461 1.104798 1.746124 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4498512 0.7296663 0.6524366 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9849283566 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_IRC.chk" B after Tr= -0.000388 0.000000 0.000160 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) = -0.906085417053E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.27D-04 Max=6.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.91D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.09D-06 Max=8.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=4.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.30D-08 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.71D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.96D-09 Max=4.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001575386 -0.000000044 0.000161644 2 8 0.004081788 -0.000000701 0.000415514 3 8 -0.000510695 0.000000715 -0.003085957 4 6 -0.000629240 -0.000047636 -0.000095022 5 6 -0.000233148 -0.000002744 0.001382752 6 6 -0.000233131 0.000002753 0.001382941 7 6 -0.000629294 0.000047647 -0.000094509 8 6 -0.001179958 -0.000010574 -0.001921444 9 6 -0.001179971 0.000010518 -0.001921703 10 1 -0.000051781 -0.000004035 -0.000006036 11 1 -0.000051796 0.000004037 -0.000005957 12 1 -0.000122773 0.000005060 -0.000291349 13 1 -0.000122771 -0.000005075 -0.000291390 14 6 -0.000269510 -0.000182110 0.001783911 15 1 -0.000057691 -0.000114019 0.000172235 16 1 -0.000029074 0.000035160 0.000229205 17 6 -0.000269575 0.000182165 0.001783782 18 1 -0.000057686 0.000114011 0.000172200 19 1 -0.000029079 -0.000035126 0.000229184 ------------------------------------------------------------------- Cartesian Forces: Max 0.004081788 RMS 0.000946142 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 = 0.003553371 at pt 36 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 9.03102 # 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 16 0 1.668622 0.000063 0.136903 2 8 0 1.511338 0.000203 1.573765 3 8 0 3.000537 0.000033 -0.417962 4 6 0 -1.853501 1.413786 -0.111908 5 6 0 -0.691939 0.712771 -0.411925 6 6 0 -0.691899 -0.712880 -0.411813 7 6 0 -1.853423 -1.413919 -0.111707 8 6 0 -3.011743 -0.697391 0.230129 9 6 0 -3.011780 0.697242 0.230035 10 1 0 -1.860429 2.501859 -0.107560 11 1 0 -1.860289 -2.501991 -0.107205 12 1 0 -3.913526 -1.241295 0.509480 13 1 0 -3.913591 1.241136 0.509316 14 6 0 0.669783 -1.312925 -0.555645 15 1 0 0.924567 -1.547960 -1.605498 16 1 0 0.771969 -2.277413 -0.026313 17 6 0 0.669706 1.312871 -0.555877 18 1 0 0.924464 1.547731 -1.605775 19 1 0 0.771842 2.277460 -0.026718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445445 0.000000 3 O 1.442869 2.486903 0.000000 4 C 3.803403 4.020181 5.064983 0.000000 5 C 2.526146 3.050434 3.760640 1.389482 0.000000 6 C 2.526150 3.050452 3.760633 2.441715 1.425650 7 C 3.803413 4.020220 5.064976 2.827705 2.441717 8 C 4.732965 4.769723 6.087194 2.432197 2.789674 9 C 4.732959 4.769703 6.087196 1.404268 2.407076 10 H 4.332776 4.522604 5.475808 1.088103 2.158435 11 H 4.332791 4.522666 5.475794 3.915786 3.434034 12 H 5.730634 5.665966 7.085570 3.417497 3.878915 13 H 5.730624 5.665935 7.085572 2.158633 3.392181 14 C 1.789201 2.639490 2.678662 3.741500 2.445074 15 H 2.446621 3.584525 2.848890 4.326709 3.024667 16 H 2.453064 2.880009 3.210400 4.530494 3.351556 17 C 1.789202 2.639473 2.678681 2.563956 1.494965 18 H 2.446625 3.584514 2.848920 3.157004 2.176051 19 H 2.453064 2.879982 3.210424 2.765071 2.176992 6 7 8 9 10 6 C 0.000000 7 C 1.389481 0.000000 8 C 2.407075 1.404268 0.000000 9 C 2.789671 2.432196 1.394634 0.000000 10 H 3.434032 3.915786 3.416835 2.167076 0.000000 11 H 2.158435 1.088103 2.167077 3.416834 5.003850 12 H 3.392180 2.158633 1.089532 2.156192 4.313601 13 H 3.878912 3.417495 2.156192 1.089532 2.487053 14 C 1.494964 2.563952 3.814440 4.267548 4.599492 15 H 2.176052 3.156993 4.425780 4.889268 5.138195 16 H 2.176990 2.765068 4.108371 4.819860 5.456883 17 C 2.445074 3.741504 4.267556 3.814446 2.831301 18 H 3.024655 4.326693 4.889258 4.425782 3.303126 19 H 3.351562 4.530509 4.819878 4.108382 2.643056 11 12 13 14 15 11 H 0.000000 12 H 2.487054 0.000000 13 H 4.313600 2.482431 0.000000 14 C 2.831296 4.705990 5.353941 0.000000 15 H 3.303102 5.289075 5.971538 1.105598 0.000000 16 H 2.643059 4.828507 5.884009 1.104931 1.746200 17 C 4.599495 5.353949 4.705996 2.625796 3.057942 18 H 5.138172 5.971526 5.289082 3.057939 3.095691 19 H 5.456899 5.884031 4.828518 3.630570 4.141220 16 17 18 19 16 H 0.000000 17 C 3.630570 0.000000 18 H 4.141218 1.105598 0.000000 19 H 4.554873 1.104931 1.746201 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4535208 0.7276464 0.6504325 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8753235945 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_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) = -0.910861947622E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-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 16 0.001500986 -0.000000034 0.000182829 2 8 0.003996416 -0.000000585 0.000388304 3 8 -0.000553609 0.000000545 -0.002996642 4 6 -0.000607429 -0.000046740 -0.000108781 5 6 -0.000232314 -0.000003176 0.001326959 6 6 -0.000232294 0.000003226 0.001327124 7 6 -0.000607448 0.000046742 -0.000108297 8 6 -0.001118315 -0.000010905 -0.001860120 9 6 -0.001118345 0.000010800 -0.001860380 10 1 -0.000050150 -0.000003951 -0.000008051 11 1 -0.000050158 0.000003952 -0.000007976 12 1 -0.000115306 0.000004891 -0.000280828 13 1 -0.000115306 -0.000004913 -0.000280870 14 6 -0.000264458 -0.000175269 0.001748571 15 1 -0.000054678 -0.000111401 0.000170237 16 1 -0.000029197 0.000035726 0.000224610 17 6 -0.000264517 0.000175380 0.001748498 18 1 -0.000054674 0.000111404 0.000170210 19 1 -0.000029203 -0.000035693 0.000224601 ------------------------------------------------------------------- Cartesian Forces: Max 0.003996416 RMS 0.000919697 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 = 0.003624544 at pt 36 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 9.27523 # 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 16 0 1.671678 0.000063 0.137275 2 8 0 1.528116 0.000201 1.575529 3 8 0 2.998268 0.000035 -0.430591 4 6 0 -1.856834 1.413644 -0.112574 5 6 0 -0.693133 0.712695 -0.404575 6 6 0 -0.693092 -0.712804 -0.404462 7 6 0 -1.856755 -1.413777 -0.112370 8 6 0 -3.017974 -0.697388 0.219771 9 6 0 -3.018011 0.697238 0.219676 10 1 0 -1.863733 2.501727 -0.108164 11 1 0 -1.863593 -2.501859 -0.107804 12 1 0 -3.922139 -1.241343 0.491194 13 1 0 -3.922204 1.241182 0.491028 14 6 0 0.668257 -1.313881 -0.545825 15 1 0 0.921098 -1.555570 -1.594775 16 1 0 0.770007 -2.275540 -0.011012 17 6 0 0.668180 1.313828 -0.546057 18 1 0 0.920996 1.555342 -1.595053 19 1 0 0.769880 2.275588 -0.011418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445402 0.000000 3 O 1.443022 2.487140 0.000000 4 C 3.809334 4.037994 5.066699 0.000000 5 C 2.528591 3.059804 3.759654 1.389530 0.000000 6 C 2.528595 3.059821 3.759649 2.441572 1.425499 7 C 3.809344 4.038030 5.066693 2.827421 2.441574 8 C 4.741949 4.794960 6.091350 2.432110 2.789808 9 C 4.741943 4.794942 6.091351 1.404265 2.407278 10 H 4.337936 4.538402 5.477360 1.088114 2.158425 11 H 4.337951 4.538459 5.477350 3.915512 3.433862 12 H 5.740830 5.694075 7.091033 3.417452 3.879066 13 H 5.740821 5.694046 7.091034 2.158665 3.392389 14 C 1.788834 2.639377 2.677425 3.742083 2.445474 15 H 2.446090 3.583256 2.844269 4.327823 3.027762 16 H 2.452217 2.875907 3.212388 4.529977 3.350406 17 C 1.788834 2.639363 2.677441 2.563897 1.494841 18 H 2.446094 3.583246 2.844294 3.151850 2.175478 19 H 2.452216 2.875884 3.212407 2.766370 2.176606 6 7 8 9 10 6 C 0.000000 7 C 1.389530 0.000000 8 C 2.407277 1.404265 0.000000 9 C 2.789806 2.432109 1.394626 0.000000 10 H 3.433861 3.915512 3.416745 2.167030 0.000000 11 H 2.158425 1.088114 2.167030 3.416745 5.003586 12 H 3.392389 2.158665 1.089528 2.156215 4.313564 13 H 3.879063 3.417451 2.156215 1.089528 2.487028 14 C 1.494840 2.563893 3.815036 4.268391 4.600151 15 H 2.175479 3.151840 4.421012 4.887121 5.140715 16 H 2.176605 2.766368 4.110065 4.820758 5.456034 17 C 2.445475 3.742086 4.268397 3.815041 2.830802 18 H 3.027750 4.327807 4.887112 4.421013 3.295633 19 H 3.350412 4.529991 4.820775 4.110075 2.645074 11 12 13 14 15 11 H 0.000000 12 H 2.487029 0.000000 13 H 4.313564 2.482525 0.000000 14 C 2.830798 4.706634 5.354974 0.000000 15 H 3.295611 5.282703 5.969084 1.105729 0.000000 16 H 2.645079 4.830944 5.885255 1.105064 1.746279 17 C 4.600153 5.354981 4.706639 2.627709 3.065488 18 H 5.140693 5.969073 5.282709 3.065485 3.110912 19 H 5.456050 5.885276 4.830953 3.630456 4.148212 16 17 18 19 16 H 0.000000 17 C 3.630455 0.000000 18 H 4.148209 1.105729 0.000000 19 H 4.551128 1.105064 1.746279 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4570409 0.7256613 0.6484715 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7670833933 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_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) = -0.915503039255E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.30D-04 Max=6.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.98D-06 Max=8.54D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=4.55D-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 16 0.001429513 -0.000000023 0.000197445 2 8 0.003903812 -0.000000487 0.000357901 3 8 -0.000592879 0.000000403 -0.002908310 4 6 -0.000584758 -0.000045851 -0.000119487 5 6 -0.000229960 -0.000003410 0.001274968 6 6 -0.000229937 0.000003491 0.001275110 7 6 -0.000584754 0.000045846 -0.000119030 8 6 -0.001059100 -0.000011173 -0.001801342 9 6 -0.001059142 0.000011030 -0.001801598 10 1 -0.000048387 -0.000003872 -0.000009616 11 1 -0.000048390 0.000003871 -0.000009546 12 1 -0.000108198 0.000004751 -0.000270904 13 1 -0.000108199 -0.000004777 -0.000270944 14 6 -0.000258677 -0.000169805 0.001714036 15 1 -0.000051903 -0.000109141 0.000168388 16 1 -0.000029204 0.000036360 0.000220277 17 6 -0.000258727 0.000169961 0.001714006 18 1 -0.000051900 0.000109153 0.000168367 19 1 -0.000029210 -0.000036328 0.000220277 ------------------------------------------------------------------- Cartesian Forces: Max 0.003903812 RMS 0.000893426 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 = 0.003713168 at pt 36 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 9.51945 # 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 16 0 1.674668 0.000063 0.137683 2 8 0 1.544974 0.000199 1.577214 3 8 0 2.995771 0.000037 -0.443212 4 6 0 -1.860133 1.413502 -0.113314 5 6 0 -0.694345 0.712617 -0.397300 6 6 0 -0.694304 -0.712725 -0.397187 7 6 0 -1.860054 -1.413634 -0.113107 8 6 0 -3.024051 -0.697386 0.209443 9 6 0 -3.024088 0.697236 0.209346 10 1 0 -1.867012 2.501595 -0.108882 11 1 0 -1.866872 -2.501727 -0.108517 12 1 0 -3.930500 -1.241390 0.473021 13 1 0 -3.930566 1.241227 0.472852 14 6 0 0.666721 -1.314836 -0.535916 15 1 0 0.917714 -1.563264 -1.583874 16 1 0 0.767993 -2.273585 0.004457 17 6 0 0.666644 1.314784 -0.536148 18 1 0 0.917612 1.563037 -1.584153 19 1 0 0.767866 2.273635 0.004052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445362 0.000000 3 O 1.443174 2.487355 0.000000 4 C 3.815184 4.055868 5.068187 0.000000 5 C 2.531040 3.069332 3.758568 1.389586 0.000000 6 C 2.531044 3.069347 3.758564 2.441430 1.425342 7 C 3.815193 4.055901 5.068183 2.827136 2.441431 8 C 4.750742 4.820105 6.095131 2.432021 2.789942 9 C 4.750737 4.820089 6.095131 1.404257 2.407480 10 H 4.343035 4.554289 5.478706 1.088124 2.158419 11 H 4.343049 4.554340 5.478699 3.915237 3.433689 12 H 5.750789 5.722028 7.096045 3.417405 3.879214 13 H 5.750780 5.722002 7.096046 2.158694 3.392597 14 C 1.788478 2.639311 2.676184 3.742647 2.445870 15 H 2.445553 3.581947 2.839602 4.328985 3.030895 16 H 2.451384 2.871821 3.214460 4.529406 3.349215 17 C 1.788478 2.639298 2.676197 2.563813 1.494716 18 H 2.445555 3.581939 2.839623 3.146680 2.174912 19 H 2.451383 2.871802 3.214476 2.767667 2.176217 6 7 8 9 10 6 C 0.000000 7 C 1.389586 0.000000 8 C 2.407479 1.404257 0.000000 9 C 2.789940 2.432020 1.394622 0.000000 10 H 3.433688 3.915237 3.416658 2.166981 0.000000 11 H 2.158419 1.088124 2.166981 3.416658 5.003321 12 H 3.392597 2.158694 1.089524 2.156241 4.313529 13 H 3.879212 3.417404 2.156241 1.089524 2.487005 14 C 1.494715 2.563810 3.815574 4.269183 4.600794 15 H 2.174913 3.146671 4.416247 4.885008 5.143284 16 H 2.176216 2.767665 4.111693 4.821580 5.455129 17 C 2.445870 3.742650 4.269188 3.815577 2.830280 18 H 3.030884 4.328970 4.884999 4.416249 3.288077 19 H 3.349221 4.529420 4.821596 4.111702 2.647130 11 12 13 14 15 11 H 0.000000 12 H 2.487006 0.000000 13 H 4.313528 2.482617 0.000000 14 C 2.830278 4.707206 5.355942 0.000000 15 H 3.288055 5.276325 5.966666 1.105862 0.000000 16 H 2.647136 4.833303 5.886404 1.105196 1.746358 17 C 4.600796 5.355948 4.707210 2.629620 3.073097 18 H 5.143263 5.966655 5.276330 3.073093 3.126301 19 H 5.455144 5.886423 4.833311 3.630278 4.155208 16 17 18 19 16 H 0.000000 17 C 3.630277 0.000000 18 H 4.155206 1.105861 0.000000 19 H 4.547220 1.105196 1.746359 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4604233 0.7237136 0.6465539 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6604316775 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_IRC.chk" B after Tr= -0.000368 0.000000 0.000180 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) = -0.920010800305E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-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=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.59D-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 16 0.001360860 -0.000000014 0.000207194 2 8 0.003806419 -0.000000403 0.000325594 3 8 -0.000628646 0.000000288 -0.002820664 4 6 -0.000561680 -0.000044969 -0.000127689 5 6 -0.000226529 -0.000003502 0.001226111 6 6 -0.000226506 0.000003608 0.001226234 7 6 -0.000561655 0.000044958 -0.000127262 8 6 -0.001002275 -0.000011402 -0.001744723 9 6 -0.001002323 0.000011229 -0.001744973 10 1 -0.000046544 -0.000003795 -0.000010817 11 1 -0.000046544 0.000003794 -0.000010751 12 1 -0.000101425 0.000004633 -0.000261481 13 1 -0.000101429 -0.000004663 -0.000261521 14 6 -0.000252396 -0.000165140 0.001679741 15 1 -0.000049336 -0.000107060 0.000166591 16 1 -0.000029106 0.000037029 0.000216044 17 6 -0.000252439 0.000165328 0.001679745 18 1 -0.000049334 0.000107080 0.000166575 19 1 -0.000029112 -0.000036997 0.000216051 ------------------------------------------------------------------- Cartesian Forces: Max 0.003806419 RMS 0.000867390 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 = 0.003817291 at pt 36 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 9.76367 # 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 16 0 1.677595 0.000063 0.138120 2 8 0 1.561893 0.000198 1.578806 3 8 0 2.993049 0.000038 -0.455822 4 6 0 -1.863394 1.413359 -0.114117 5 6 0 -0.695572 0.712536 -0.390092 6 6 0 -0.695531 -0.712644 -0.389978 7 6 0 -1.863315 -1.413491 -0.113909 8 6 0 -3.029976 -0.697388 0.199139 9 6 0 -3.030013 0.697236 0.199040 10 1 0 -1.870256 2.501462 -0.109695 11 1 0 -1.870117 -2.501594 -0.109326 12 1 0 -3.938617 -1.241436 0.454945 13 1 0 -3.938683 1.241272 0.454773 14 6 0 0.665177 -1.315792 -0.525916 15 1 0 0.914409 -1.571053 -1.572792 16 1 0 0.765932 -2.271544 0.020104 17 6 0 0.665100 1.315741 -0.526148 18 1 0 0.914307 1.570827 -1.573072 19 1 0 0.765804 2.271597 0.019699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445325 0.000000 3 O 1.443325 2.487553 0.000000 4 C 3.820947 4.073771 5.069445 0.000000 5 C 2.533486 3.078983 3.757380 1.389648 0.000000 6 C 2.533489 3.078997 3.757376 2.441288 1.425180 7 C 3.820956 4.073801 5.069442 2.826850 2.441290 8 C 4.759347 4.845139 6.098541 2.431932 2.790075 9 C 4.759342 4.845123 6.098541 1.404244 2.407680 10 H 4.348064 4.570231 5.479842 1.088134 2.158416 11 H 4.348077 4.570279 5.479836 3.914962 3.433514 12 H 5.760516 5.749812 7.100616 3.417356 3.879360 13 H 5.760508 5.749787 7.100616 2.158721 3.392805 14 C 1.788130 2.639277 2.674941 3.743196 2.446264 15 H 2.445011 3.580591 2.834906 4.330200 3.034073 16 H 2.450562 2.867737 3.216619 4.528783 3.347983 17 C 1.788130 2.639266 2.674952 2.563704 1.494589 18 H 2.445013 3.580584 2.834924 3.141492 2.174355 19 H 2.450562 2.867722 3.216632 2.768964 2.175826 6 7 8 9 10 6 C 0.000000 7 C 1.389648 0.000000 8 C 2.407680 1.404243 0.000000 9 C 2.790073 2.431931 1.394624 0.000000 10 H 3.433513 3.914962 3.416572 2.166930 0.000000 11 H 2.158416 1.088134 2.166930 3.416572 5.003056 12 H 3.392805 2.158721 1.089521 2.156269 4.313493 13 H 3.879359 3.417355 2.156269 1.089521 2.486985 14 C 1.494589 2.563702 3.816056 4.269927 4.601423 15 H 2.174355 3.141483 4.411485 4.882928 5.145910 16 H 2.175824 2.768963 4.113263 4.822330 5.454166 17 C 2.446264 3.743199 4.269931 3.816059 2.829735 18 H 3.034062 4.330185 4.882919 4.411486 3.280450 19 H 3.347988 4.528796 4.822345 4.113271 2.649225 11 12 13 14 15 11 H 0.000000 12 H 2.486985 0.000000 13 H 4.313493 2.482708 0.000000 14 C 2.829733 4.707711 5.356851 0.000000 15 H 3.280430 5.269936 5.964285 1.105994 0.000000 16 H 2.649232 4.835596 5.887462 1.105328 1.746439 17 C 4.601425 5.356857 4.707714 2.631534 3.080779 18 H 5.145890 5.964273 5.269941 3.080775 3.141880 19 H 5.454180 5.887480 4.835603 3.630038 4.162219 16 17 18 19 16 H 0.000000 17 C 3.630037 0.000000 18 H 4.162216 1.105994 0.000000 19 H 4.543140 1.105328 1.746439 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4636775 0.7218046 0.6446793 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5555219615 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_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) = -0.924387253282E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.33D-04 Max=7.08D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.87D-06 Max=8.45D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.16D-08 Max=9.89D-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 16 0.001294897 -0.000000008 0.000213329 2 8 0.003705957 -0.000000333 0.000292285 3 8 -0.000661067 0.000000194 -0.002733593 4 6 -0.000538405 -0.000044093 -0.000133870 5 6 -0.000222385 -0.000003402 0.001179873 6 6 -0.000222361 0.000003529 0.001179981 7 6 -0.000538368 0.000044076 -0.000133471 8 6 -0.000947818 -0.000011516 -0.001689949 9 6 -0.000947872 0.000011319 -0.001690187 10 1 -0.000044658 -0.000003720 -0.000011719 11 1 -0.000044655 0.000003718 -0.000011658 12 1 -0.000094969 0.000004534 -0.000252480 13 1 -0.000094972 -0.000004567 -0.000252519 14 6 -0.000245774 -0.000160903 0.001645372 15 1 -0.000046951 -0.000105046 0.000164787 16 1 -0.000028916 0.000037709 0.000211815 17 6 -0.000245812 0.000161117 0.001645401 18 1 -0.000046949 0.000105071 0.000164775 19 1 -0.000028922 -0.000037679 0.000211828 ------------------------------------------------------------------- Cartesian Forces: Max 0.003705957 RMS 0.000841636 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 = 0.003935174 at pt 48 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 10.00789 # 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 16 0 1.680460 0.000063 0.138582 2 8 0 1.578858 0.000196 1.580297 3 8 0 2.990104 0.000039 -0.468416 4 6 0 -1.866612 1.413216 -0.114978 5 6 0 -0.696810 0.712454 -0.382942 6 6 0 -0.696769 -0.712561 -0.382828 7 6 0 -1.866533 -1.413349 -0.114766 8 6 0 -3.035750 -0.697391 0.188855 9 6 0 -3.035788 0.697238 0.188755 10 1 0 -1.873462 2.501329 -0.110591 11 1 0 -1.873322 -2.501462 -0.110217 12 1 0 -3.946497 -1.241482 0.436953 13 1 0 -3.946563 1.241315 0.436778 14 6 0 0.663628 -1.316752 -0.515825 15 1 0 0.911177 -1.578942 -1.561528 16 1 0 0.763828 -2.269415 0.035930 17 6 0 0.663551 1.316702 -0.516057 18 1 0 0.911075 1.578718 -1.561809 19 1 0 0.763699 2.269470 0.035526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445291 0.000000 3 O 1.443473 2.487738 0.000000 4 C 3.826619 4.091680 5.070472 0.000000 5 C 2.535922 3.088735 3.756086 1.389715 0.000000 6 C 2.535925 3.088747 3.756083 2.441148 1.425015 7 C 3.826627 4.091707 5.070469 2.826565 2.441149 8 C 4.767767 4.870046 6.101584 2.431843 2.790207 9 C 4.767763 4.870032 6.101584 1.404226 2.407880 10 H 4.353019 4.586205 5.480763 1.088144 2.158416 11 H 4.353032 4.586248 5.480759 3.914686 3.433339 12 H 5.770017 5.777417 7.104752 3.417304 3.879505 13 H 5.770010 5.777394 7.104751 2.158745 3.393012 14 C 1.787790 2.639266 2.673700 3.743731 2.446656 15 H 2.444468 3.579181 2.830196 4.331470 3.037299 16 H 2.449751 2.863647 3.218865 4.528108 3.346709 17 C 1.787790 2.639256 2.673709 2.563573 1.494462 18 H 2.444470 3.579175 2.830212 3.136281 2.173807 19 H 2.449750 2.863634 3.218875 2.770264 2.175432 6 7 8 9 10 6 C 0.000000 7 C 1.389715 0.000000 8 C 2.407879 1.404226 0.000000 9 C 2.790206 2.431842 1.394628 0.000000 10 H 3.433338 3.914687 3.416488 2.166877 0.000000 11 H 2.158416 1.088144 2.166877 3.416488 5.002791 12 H 3.393011 2.158745 1.089517 2.156299 4.313457 13 H 3.879503 3.417304 2.156299 1.089517 2.486965 14 C 1.494462 2.563571 3.816488 4.270628 4.602041 15 H 2.173808 3.136274 4.406722 4.880882 5.148597 16 H 2.175430 2.770263 4.114783 4.823014 5.453143 17 C 2.446657 3.743733 4.270632 3.816491 2.829166 18 H 3.037288 4.331456 4.880873 4.406723 3.272750 19 H 3.346714 4.528119 4.823027 4.114790 2.651364 11 12 13 14 15 11 H 0.000000 12 H 2.486966 0.000000 13 H 4.313457 2.482797 0.000000 14 C 2.829164 4.708153 5.357707 0.000000 15 H 3.272732 5.263534 5.961939 1.106128 0.000000 16 H 2.651370 4.837832 5.888437 1.105460 1.746521 17 C 4.602043 5.357711 4.708155 2.633454 3.088540 18 H 5.148578 5.961928 5.263539 3.088537 3.157661 19 H 5.453156 5.888452 4.837838 3.629736 4.169245 16 17 18 19 16 H 0.000000 17 C 3.629735 0.000000 18 H 4.169242 1.106127 0.000000 19 H 4.538885 1.105459 1.746521 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4668111 0.7199354 0.6428473 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4524592833 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_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) = -0.928634372893E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-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=4.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.13D-08 Max=9.42D-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 16 0.001231501 -0.000000001 0.000216745 2 8 0.003603628 -0.000000275 0.000258629 3 8 -0.000690311 0.000000119 -0.002647091 4 6 -0.000515293 -0.000043223 -0.000138377 5 6 -0.000217672 -0.000003267 0.001135840 6 6 -0.000217649 0.000003407 0.001135933 7 6 -0.000515248 0.000043202 -0.000138008 8 6 -0.000895567 -0.000011649 -0.001636779 9 6 -0.000895622 0.000011435 -0.001637004 10 1 -0.000042756 -0.000003647 -0.000012384 11 1 -0.000042752 0.000003645 -0.000012328 12 1 -0.000088809 0.000004449 -0.000243842 13 1 -0.000088813 -0.000004484 -0.000243880 14 6 -0.000238929 -0.000156869 0.001610766 15 1 -0.000044724 -0.000103035 0.000162943 16 1 -0.000028647 0.000038386 0.000207537 17 6 -0.000238963 0.000157100 0.001610812 18 1 -0.000044722 0.000103063 0.000162934 19 1 -0.000028652 -0.000038357 0.000207553 ------------------------------------------------------------------- Cartesian Forces: Max 0.003603628 RMS 0.000816198 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 = 0.004066534 at pt 48 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 10.25211 # 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 16 0 1.683262 0.000063 0.139062 2 8 0 1.595856 0.000195 1.581678 3 8 0 2.986938 0.000039 -0.480991 4 6 0 -1.869785 1.413074 -0.115888 5 6 0 -0.698057 0.712371 -0.375846 6 6 0 -0.698015 -0.712476 -0.375731 7 6 0 -1.869705 -1.413206 -0.115674 8 6 0 -3.041376 -0.697395 0.178587 9 6 0 -3.041415 0.697241 0.178485 10 1 0 -1.876623 2.501197 -0.111557 11 1 0 -1.876482 -2.501329 -0.111179 12 1 0 -3.954145 -1.241527 0.419034 13 1 0 -3.954212 1.241358 0.418857 14 6 0 0.662075 -1.317714 -0.505644 15 1 0 0.908013 -1.586934 -1.550081 16 1 0 0.761685 -2.267195 0.051937 17 6 0 0.661998 1.317666 -0.505876 18 1 0 0.907912 1.586712 -1.550363 19 1 0 0.761556 2.267252 0.051534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445261 0.000000 3 O 1.443620 2.487913 0.000000 4 C 3.832198 4.109577 5.071265 0.000000 5 C 2.538344 3.098569 3.754685 1.389788 0.000000 6 C 2.538347 3.098579 3.754682 2.441009 1.424847 7 C 3.832206 4.109601 5.071263 2.826280 2.441010 8 C 4.776005 4.894816 6.104264 2.431753 2.790338 9 C 4.776001 4.894803 6.104264 1.404204 2.408078 10 H 4.357897 4.602191 5.481469 1.088153 2.158418 11 H 4.357908 4.602230 5.481465 3.914412 3.433162 12 H 5.779298 5.804836 7.108457 3.417251 3.879647 13 H 5.779291 5.804816 7.108457 2.158767 3.393218 14 C 1.787458 2.639270 2.672465 3.744253 2.447050 15 H 2.443926 3.577711 2.825485 4.332795 3.040574 16 H 2.448949 2.859546 3.221198 4.527380 3.345393 17 C 1.787458 2.639262 2.672473 2.563419 1.494335 18 H 2.443928 3.577706 2.825498 3.131049 2.173269 19 H 2.448949 2.859536 3.221206 2.771571 2.175035 6 7 8 9 10 6 C 0.000000 7 C 1.389788 0.000000 8 C 2.408077 1.404204 0.000000 9 C 2.790337 2.431753 1.394637 0.000000 10 H 3.433162 3.914412 3.416406 2.166823 0.000000 11 H 2.158418 1.088153 2.166823 3.416405 5.002526 12 H 3.393217 2.158767 1.089514 2.156331 4.313422 13 H 3.879646 3.417251 2.156331 1.089514 2.486947 14 C 1.494335 2.563417 3.816873 4.271290 4.602649 15 H 2.173269 3.131042 4.401960 4.878870 5.151346 16 H 2.175034 2.771571 4.116259 4.823635 5.452060 17 C 2.447050 3.744255 4.271293 3.816876 2.828573 18 H 3.040564 4.332782 4.878862 4.401960 3.264977 19 H 3.345398 4.527391 4.823647 4.116265 2.653548 11 12 13 14 15 11 H 0.000000 12 H 2.486948 0.000000 13 H 4.313422 2.482885 0.000000 14 C 2.828572 4.708537 5.358512 0.000000 15 H 3.264961 5.257119 5.959629 1.106260 0.000000 16 H 2.653554 4.840021 5.889334 1.105591 1.746605 17 C 4.602650 5.358516 4.708539 2.635381 3.096383 18 H 5.151328 5.959618 5.257122 3.096380 3.173646 19 H 5.452072 5.889348 4.840025 3.629370 4.176287 16 17 18 19 16 H 0.000000 17 C 3.629369 0.000000 18 H 4.176284 1.106260 0.000000 19 H 4.534447 1.105591 1.746605 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4698305 0.7181063 0.6410576 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3513160811 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_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) = -0.932754108255E-01 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.36D-04 Max=7.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.61D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.87D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.76D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.09D-08 Max=8.94D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.44D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.76D-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 16 0.001170557 0.000000006 0.000218104 2 8 0.003500290 -0.000000227 0.000225101 3 8 -0.000716539 0.000000058 -0.002561216 4 6 -0.000492452 -0.000042362 -0.000141536 5 6 -0.000212569 -0.000003075 0.001093693 6 6 -0.000212545 0.000003224 0.001093776 7 6 -0.000492405 0.000042337 -0.000141196 8 6 -0.000845449 -0.000011779 -0.001585006 9 6 -0.000845504 0.000011553 -0.001585219 10 1 -0.000040858 -0.000003576 -0.000012858 11 1 -0.000040853 0.000003574 -0.000012806 12 1 -0.000082929 0.000004376 -0.000235516 13 1 -0.000082933 -0.000004412 -0.000235551 14 6 -0.000231944 -0.000152907 0.001575858 15 1 -0.000042634 -0.000100986 0.000161041 16 1 -0.000028310 0.000039048 0.000203181 17 6 -0.000231974 0.000153149 0.001575916 18 1 -0.000042633 0.000101017 0.000161035 19 1 -0.000028314 -0.000039019 0.000203200 ------------------------------------------------------------------- Cartesian Forces: Max 0.003500290 RMS 0.000791103 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 = 0.004210454 at pt 48 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 10.49632 # 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 16 0 1.686003 0.000063 0.139559 2 8 0 1.612878 0.000194 1.582942 3 8 0 2.983554 0.000039 -0.493543 4 6 0 -1.872909 1.412932 -0.116843 5 6 0 -0.699309 0.712286 -0.368797 6 6 0 -0.699267 -0.712391 -0.368682 7 6 0 -1.872829 -1.413065 -0.116627 8 6 0 -3.046857 -0.697402 0.168333 9 6 0 -3.046895 0.697246 0.168230 10 1 0 -1.879736 2.501065 -0.112584 11 1 0 -1.879595 -2.501197 -0.112203 12 1 0 -3.961566 -1.241572 0.401180 13 1 0 -3.961634 1.241400 0.401000 14 6 0 0.660519 -1.318680 -0.495375 15 1 0 0.904913 -1.595028 -1.538452 16 1 0 0.759506 -2.264881 0.068122 17 6 0 0.660441 1.318634 -0.495606 18 1 0 0.904812 1.594809 -1.538734 19 1 0 0.759376 2.264941 0.067721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445234 0.000000 3 O 1.443764 2.488080 0.000000 4 C 3.837681 4.127445 5.071824 0.000000 5 C 2.540748 3.108467 3.753176 1.389864 0.000000 6 C 2.540751 3.108477 3.753174 2.440872 1.424677 7 C 3.837688 4.127468 5.071822 2.825996 2.440872 8 C 4.784062 4.919440 6.106582 2.431663 2.790468 9 C 4.784058 4.919428 6.106582 1.404178 2.408275 10 H 4.362692 4.618172 5.481956 1.088163 2.158421 11 H 4.362703 4.618207 5.481954 3.914138 3.432986 12 H 5.788363 5.832064 7.111738 3.417196 3.879788 13 H 5.788357 5.832046 7.111738 2.158786 3.393422 14 C 1.787133 2.639284 2.671238 3.744763 2.447443 15 H 2.443386 3.576178 2.820783 4.334177 3.043898 16 H 2.448157 2.855432 3.223619 4.526602 3.344034 17 C 1.787133 2.639277 2.671245 2.563243 1.494208 18 H 2.443387 3.576174 2.820794 3.125794 2.172740 19 H 2.448157 2.855423 3.223626 2.772888 2.174637 6 7 8 9 10 6 C 0.000000 7 C 1.389864 0.000000 8 C 2.408274 1.404178 0.000000 9 C 2.790467 2.431663 1.394648 0.000000 10 H 3.432986 3.914138 3.416325 2.166767 0.000000 11 H 2.158421 1.088163 2.166767 3.416324 5.002262 12 H 3.393422 2.158786 1.089510 2.156364 4.313386 13 H 3.879787 3.417195 2.156363 1.089510 2.486931 14 C 1.494208 2.563242 3.817215 4.271914 4.603247 15 H 2.172741 3.125788 4.397196 4.876891 5.154158 16 H 2.174636 2.772889 4.117697 4.824200 5.450917 17 C 2.447443 3.744764 4.271917 3.817217 2.827959 18 H 3.043889 4.334164 4.876883 4.397196 3.257133 19 H 3.344039 4.526612 4.824211 4.117702 2.655782 11 12 13 14 15 11 H 0.000000 12 H 2.486931 0.000000 13 H 4.313386 2.482972 0.000000 14 C 2.827958 4.708867 5.359272 0.000000 15 H 3.257118 5.250688 5.957355 1.106393 0.000000 16 H 2.655789 4.842170 5.890159 1.105723 1.746690 17 C 4.603248 5.359275 4.708869 2.637314 3.104306 18 H 5.154142 5.957345 5.250692 3.104303 3.189836 19 H 5.450928 5.890172 4.842174 3.628938 4.183340 16 17 18 19 16 H 0.000000 17 C 3.628937 0.000000 18 H 4.183337 1.106393 0.000000 19 H 4.529823 1.105723 1.746690 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4727410 0.7163175 0.6393098 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2521417417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_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) = -0.936748395532E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.38D-04 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.86D-05 Max=4.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.70D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.06D-08 Max=8.45D-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 16 0.001111951 0.000000006 0.000217900 2 8 0.003396558 -0.000000184 0.000192043 3 8 -0.000739907 0.000000012 -0.002476055 4 6 -0.000470018 -0.000041507 -0.000143590 5 6 -0.000207169 -0.000002867 0.001053179 6 6 -0.000207149 0.000003020 0.001053249 7 6 -0.000469967 0.000041480 -0.000143279 8 6 -0.000797358 -0.000011907 -0.001534481 9 6 -0.000797410 0.000011674 -0.001534679 10 1 -0.000038978 -0.000003506 -0.000013178 11 1 -0.000038972 0.000003503 -0.000013131 12 1 -0.000077313 0.000004312 -0.000227460 13 1 -0.000077317 -0.000004349 -0.000227492 14 6 -0.000224880 -0.000148945 0.001540639 15 1 -0.000040665 -0.000098879 0.000159072 16 1 -0.000027916 0.000039687 0.000198736 17 6 -0.000224906 0.000149196 0.001540704 18 1 -0.000040664 0.000098912 0.000159068 19 1 -0.000027921 -0.000039660 0.000198757 ------------------------------------------------------------------- Cartesian Forces: Max 0.003396558 RMS 0.000766368 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 = 0.004366422 at pt 48 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 10.74054 # 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 16 0 1.688684 0.000063 0.140070 2 8 0 1.629916 0.000193 1.584086 3 8 0 2.979952 0.000039 -0.506067 4 6 0 -1.875983 1.412790 -0.117838 5 6 0 -0.700565 0.712201 -0.361793 6 6 0 -0.700523 -0.712304 -0.361677 7 6 0 -1.875903 -1.412923 -0.117620 8 6 0 -3.052192 -0.697410 0.158090 9 6 0 -3.052231 0.697252 0.157986 10 1 0 -1.882798 2.500933 -0.113664 11 1 0 -1.882656 -2.501066 -0.113279 12 1 0 -3.968766 -1.241615 0.383385 13 1 0 -3.968834 1.241441 0.383202 14 6 0 0.658961 -1.319649 -0.485018 15 1 0 0.901875 -1.603222 -1.526641 16 1 0 0.757294 -2.262472 0.084482 17 6 0 0.658883 1.319605 -0.485249 18 1 0 0.901774 1.603005 -1.526924 19 1 0 0.757164 2.262534 0.084083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445211 0.000000 3 O 1.443906 2.488239 0.000000 4 C 3.843067 4.145275 5.072148 0.000000 5 C 2.543131 3.118420 3.751558 1.389945 0.000000 6 C 2.543134 3.118428 3.751556 2.440736 1.424505 7 C 3.843073 4.145295 5.072147 2.825713 2.440736 8 C 4.791941 4.943910 6.108543 2.431573 2.790597 9 C 4.791938 4.943900 6.108543 1.404148 2.408470 10 H 4.367404 4.634136 5.482225 1.088173 2.158427 11 H 4.367414 4.634168 5.482222 3.913865 3.432810 12 H 5.797216 5.859097 7.114598 3.417139 3.879926 13 H 5.797210 5.859081 7.114598 2.158803 3.393626 14 C 1.786814 2.639305 2.670022 3.745262 2.447838 15 H 2.442850 3.574577 2.816100 4.335614 3.047272 16 H 2.447375 2.851304 3.226130 4.525774 3.342632 17 C 1.786814 2.639299 2.670027 2.563049 1.494081 18 H 2.442851 3.574574 2.816110 3.120518 2.172222 19 H 2.447374 2.851297 3.226135 2.774220 2.174238 6 7 8 9 10 6 C 0.000000 7 C 1.389945 0.000000 8 C 2.408470 1.404148 0.000000 9 C 2.790596 2.431573 1.394662 0.000000 10 H 3.432810 3.913865 3.416245 2.166710 0.000000 11 H 2.158427 1.088173 2.166710 3.416245 5.002000 12 H 3.393626 2.158803 1.089507 2.156397 4.313350 13 H 3.879926 3.417138 2.156397 1.089507 2.486915 14 C 1.494081 2.563048 3.817516 4.272504 4.603835 15 H 2.172223 3.120513 4.392432 4.874946 5.157034 16 H 2.174237 2.774221 4.119104 4.824712 5.449713 17 C 2.447838 3.745263 4.272506 3.817517 2.827323 18 H 3.047263 4.335602 4.874938 4.392432 3.249218 19 H 3.342637 4.525783 4.824722 4.119109 2.658071 11 12 13 14 15 11 H 0.000000 12 H 2.486915 0.000000 13 H 4.313350 2.483056 0.000000 14 C 2.827323 4.709148 5.359989 0.000000 15 H 3.249204 5.244244 5.955117 1.106525 0.000000 16 H 2.658077 4.844289 5.890919 1.105855 1.746777 17 C 4.603836 5.359992 4.709149 2.639254 3.112307 18 H 5.157019 5.955107 5.244248 3.112304 3.206228 19 H 5.449724 5.890931 4.844292 3.628438 4.190399 16 17 18 19 16 H 0.000000 17 C 3.628436 0.000000 18 H 4.190396 1.106525 0.000000 19 H 4.525006 1.105855 1.746777 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4755471 0.7145691 0.6376034 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1549705087 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_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) = -0.940619165849E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.39D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.85D-05 Max=4.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.65D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=7.03D-08 Max=7.95D-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 16 0.001055577 0.000000013 0.000216488 2 8 0.003292879 -0.000000150 0.000159697 3 8 -0.000760570 -0.000000026 -0.002391699 4 6 -0.000447917 -0.000040659 -0.000144778 5 6 -0.000201623 -0.000002523 0.001014114 6 6 -0.000201602 0.000002680 0.001014177 7 6 -0.000447868 0.000040630 -0.000144496 8 6 -0.000751275 -0.000011924 -0.001485058 9 6 -0.000751325 0.000011686 -0.001485240 10 1 -0.000037127 -0.000003437 -0.000013377 11 1 -0.000037120 0.000003434 -0.000013334 12 1 -0.000071947 0.000004255 -0.000219643 13 1 -0.000071951 -0.000004292 -0.000219674 14 6 -0.000217774 -0.000144931 0.001505129 15 1 -0.000038802 -0.000096709 0.000157037 16 1 -0.000027476 0.000040301 0.000194202 17 6 -0.000217797 0.000145186 0.001505197 18 1 -0.000038802 0.000096743 0.000157034 19 1 -0.000027480 -0.000040275 0.000194223 ------------------------------------------------------------------- Cartesian Forces: Max 0.003292879 RMS 0.000742007 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 = 0.004534749 at pt 48 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 10.98476 # 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 16 0 1.691305 0.000063 0.140592 2 8 0 1.646965 0.000192 1.585103 3 8 0 2.976134 0.000039 -0.518560 4 6 0 -1.879004 1.412649 -0.118871 5 6 0 -0.701823 0.712115 -0.354830 6 6 0 -0.701782 -0.712217 -0.354714 7 6 0 -1.878923 -1.412783 -0.118651 8 6 0 -3.057384 -0.697419 0.147858 9 6 0 -3.057423 0.697260 0.147753 10 1 0 -1.885807 2.500803 -0.114792 11 1 0 -1.885664 -2.500935 -0.114404 12 1 0 -3.975748 -1.241658 0.365642 13 1 0 -3.975817 1.241481 0.365458 14 6 0 0.657402 -1.320620 -0.474576 15 1 0 0.898894 -1.611514 -1.514648 16 1 0 0.755051 -2.259964 0.101014 17 6 0 0.657324 1.320577 -0.474806 18 1 0 0.898793 1.611301 -1.514932 19 1 0 0.754921 2.260029 0.100616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445192 0.000000 3 O 1.444045 2.488391 0.000000 4 C 3.848354 4.163054 5.072236 0.000000 5 C 2.545491 3.128415 3.749830 1.390029 0.000000 6 C 2.545493 3.128423 3.749829 2.440601 1.424332 7 C 3.848359 4.163072 5.072235 2.825432 2.440601 8 C 4.799643 4.968222 6.110147 2.431483 2.790725 9 C 4.799640 4.968213 6.110147 1.404116 2.408664 10 H 4.372030 4.650072 5.482273 1.088182 2.158434 11 H 4.372039 4.650101 5.482271 3.913593 3.432634 12 H 5.805860 5.885930 7.117042 3.417080 3.880064 13 H 5.805855 5.885916 7.117041 2.158818 3.393829 14 C 1.786503 2.639330 2.668819 3.745750 2.448233 15 H 2.442318 3.572908 2.811444 4.337105 3.050693 16 H 2.446601 2.847163 3.228729 4.524896 3.341187 17 C 1.786502 2.639325 2.668823 2.562835 1.493955 18 H 2.442319 3.572905 2.811452 3.115222 2.171714 19 H 2.446601 2.847157 3.228733 2.775570 2.173838 6 7 8 9 10 6 C 0.000000 7 C 1.390029 0.000000 8 C 2.408663 1.404116 0.000000 9 C 2.790725 2.431483 1.394678 0.000000 10 H 3.432634 3.913593 3.416167 2.166652 0.000000 11 H 2.158434 1.088182 2.166652 3.416167 5.001738 12 H 3.393829 2.158818 1.089504 2.156432 4.313315 13 H 3.880063 3.417080 2.156432 1.089504 2.486900 14 C 1.493955 2.562835 3.817779 4.273062 4.604414 15 H 2.171715 3.115217 4.387669 4.873034 5.159972 16 H 2.173837 2.775571 4.120486 4.825175 5.448450 17 C 2.448233 3.745751 4.273063 3.817780 2.826669 18 H 3.050685 4.337094 4.873027 4.387669 3.241235 19 H 3.341191 4.524905 4.825184 4.120490 2.660417 11 12 13 14 15 11 H 0.000000 12 H 2.486900 0.000000 13 H 4.313315 2.483139 0.000000 14 C 2.826668 4.709382 5.360665 0.000000 15 H 3.241222 5.237788 5.952914 1.106656 0.000000 16 H 2.660423 4.846384 5.891618 1.105986 1.746866 17 C 4.604415 5.360668 4.709383 2.641198 3.120383 18 H 5.159958 5.952905 5.237791 3.120380 3.222815 19 H 5.448459 5.891628 4.846387 3.627865 4.197458 16 17 18 19 16 H 0.000000 17 C 3.627864 0.000000 18 H 4.197455 1.106656 0.000000 19 H 4.519993 1.105986 1.746866 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4782526 0.7128611 0.6359380 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0598263911 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_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) = -0.944368349756E-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=7.58D-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=7.45D-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 16 0.001001355 0.000000015 0.000214138 2 8 0.003189579 -0.000000121 0.000128242 3 8 -0.000778675 -0.000000055 -0.002308241 4 6 -0.000426342 -0.000039820 -0.000145229 5 6 -0.000195915 -0.000002177 0.000976330 6 6 -0.000195896 0.000002333 0.000976386 7 6 -0.000426295 0.000039789 -0.000144973 8 6 -0.000707052 -0.000011955 -0.001436666 9 6 -0.000707098 0.000011716 -0.001436833 10 1 -0.000035310 -0.000003369 -0.000013478 11 1 -0.000035304 0.000003366 -0.000013439 12 1 -0.000066820 0.000004203 -0.000212038 13 1 -0.000066823 -0.000004240 -0.000212066 14 6 -0.000210661 -0.000140857 0.001469373 15 1 -0.000037033 -0.000094470 0.000154937 16 1 -0.000026996 0.000040885 0.000189580 17 6 -0.000210681 0.000141112 0.001469442 18 1 -0.000037033 0.000094504 0.000154934 19 1 -0.000027000 -0.000040859 0.000189601 ------------------------------------------------------------------- Cartesian Forces: Max 0.003189579 RMS 0.000718031 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 = 0.004715945 at pt 48 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 11.22898 # 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 16 0 1.693866 0.000063 0.141124 2 8 0 1.664018 0.000192 1.585992 3 8 0 2.972101 0.000039 -0.531019 4 6 0 -1.881971 1.412510 -0.119938 5 6 0 -0.703083 0.712029 -0.347906 6 6 0 -0.703041 -0.712130 -0.347789 7 6 0 -1.881891 -1.412643 -0.119716 8 6 0 -3.062433 -0.697429 0.137635 9 6 0 -3.062473 0.697268 0.137529 10 1 0 -1.888761 2.500672 -0.115962 11 1 0 -1.888617 -2.500806 -0.115571 12 1 0 -3.982514 -1.241701 0.347950 13 1 0 -3.982584 1.241520 0.347762 14 6 0 0.655842 -1.321593 -0.464049 15 1 0 0.895970 -1.619902 -1.502475 16 1 0 0.752781 -2.257355 0.117713 17 6 0 0.655764 1.321552 -0.464279 18 1 0 0.895869 1.619691 -1.502759 19 1 0 0.752650 2.257422 0.117317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445176 0.000000 3 O 1.444182 2.488536 0.000000 4 C 3.853540 4.180775 5.072088 0.000000 5 C 2.547824 3.138445 3.747991 1.390116 0.000000 6 C 2.547826 3.138452 3.747990 2.440468 1.424159 7 C 3.853545 4.180791 5.072088 2.825153 2.440469 8 C 4.807170 4.992370 6.111396 2.431394 2.790852 9 C 4.807168 4.992362 6.111396 1.404081 2.408856 10 H 4.376568 4.665971 5.482100 1.088191 2.158443 11 H 4.376576 4.665996 5.482098 3.913323 3.432459 12 H 5.814297 5.912561 7.119071 3.417021 3.880199 13 H 5.814292 5.912548 7.119071 2.158831 3.394030 14 C 1.786198 2.639356 2.667630 3.746228 2.448629 15 H 2.441790 3.571166 2.806823 4.338650 3.054161 16 H 2.445838 2.843012 3.231418 4.523970 3.339697 17 C 1.786197 2.639352 2.667633 2.562605 1.493829 18 H 2.441791 3.571164 2.806830 3.109906 2.171217 19 H 2.445838 2.843007 3.231421 2.776941 2.173438 6 7 8 9 10 6 C 0.000000 7 C 1.390116 0.000000 8 C 2.408856 1.404081 0.000000 9 C 2.790852 2.431393 1.394697 0.000000 10 H 3.432459 3.913323 3.416090 2.166593 0.000000 11 H 2.158443 1.088191 2.166593 3.416090 5.001478 12 H 3.394030 2.158831 1.089501 2.156468 4.313279 13 H 3.880199 3.417021 2.156468 1.089501 2.486886 14 C 1.493829 2.562605 3.818007 4.273589 4.604984 15 H 2.171217 3.109901 4.382907 4.871156 5.162971 16 H 2.173437 2.776941 4.121847 4.825593 5.447125 17 C 2.448629 3.746229 4.273590 3.818008 2.825996 18 H 3.054154 4.338641 4.871149 4.382907 3.233186 19 H 3.339701 4.523977 4.825601 4.121851 2.662826 11 12 13 14 15 11 H 0.000000 12 H 2.486886 0.000000 13 H 4.313279 2.483221 0.000000 14 C 2.825996 4.709573 5.361304 0.000000 15 H 3.233175 5.231321 5.950748 1.106787 0.000000 16 H 2.662832 4.848462 5.892260 1.106117 1.746956 17 C 4.604985 5.361306 4.709574 2.643144 3.128530 18 H 5.162959 5.950740 5.231323 3.128527 3.239593 19 H 5.447134 5.892269 4.848464 3.627218 4.204511 16 17 18 19 16 H 0.000000 17 C 3.627217 0.000000 18 H 4.204508 1.106787 0.000000 19 H 4.514777 1.106117 1.746956 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4808608 0.7111933 0.6343132 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9667278997 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_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) = -0.947997880426E-01 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-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=7.68D-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=7.03D-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 16 0.000949169 0.000000017 0.000211088 2 8 0.003086909 -0.000000095 0.000097831 3 8 -0.000794303 -0.000000077 -0.002225798 4 6 -0.000405258 -0.000038986 -0.000145088 5 6 -0.000190121 -0.000001784 0.000939712 6 6 -0.000190105 0.000001940 0.000939758 7 6 -0.000405214 0.000038954 -0.000144857 8 6 -0.000664649 -0.000011940 -0.001389218 9 6 -0.000664691 0.000011702 -0.001389373 10 1 -0.000033535 -0.000003302 -0.000013500 11 1 -0.000033529 0.000003299 -0.000013464 12 1 -0.000061922 0.000004157 -0.000204629 13 1 -0.000061925 -0.000004193 -0.000204655 14 6 -0.000203563 -0.000136724 0.001433404 15 1 -0.000035353 -0.000092167 0.000152771 16 1 -0.000026485 0.000041437 0.000184878 17 6 -0.000203583 0.000136975 0.001433471 18 1 -0.000035354 0.000092201 0.000152769 19 1 -0.000026487 -0.000041412 0.000184898 ------------------------------------------------------------------- Cartesian Forces: Max 0.003086909 RMS 0.000694446 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 = 0.004908771 at pt 48 Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 11.47320 # 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 16 0 1.696367 0.000063 0.141665 2 8 0 1.681071 0.000191 1.586747 3 8 0 2.967855 0.000038 -0.543439 4 6 0 -1.884884 1.412371 -0.121037 5 6 0 -0.704342 0.711942 -0.341019 6 6 0 -0.704301 -0.712042 -0.340902 7 6 0 -1.884802 -1.412504 -0.120814 8 6 0 -3.067341 -0.697440 0.127421 9 6 0 -3.067381 0.697278 0.127314 10 1 0 -1.891657 2.500543 -0.117171 11 1 0 -1.891513 -2.500677 -0.116776 12 1 0 -3.989069 -1.241742 0.330303 13 1 0 -3.989139 1.241558 0.330114 14 6 0 0.654283 -1.322565 -0.453440 15 1 0 0.893100 -1.628382 -1.490120 16 1 0 0.750483 -2.254643 0.134575 17 6 0 0.654204 1.322526 -0.453670 18 1 0 0.892998 1.628173 -1.490405 19 1 0 0.750353 2.254713 0.134181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445164 0.000000 3 O 1.444316 2.488676 0.000000 4 C 3.858624 4.198429 5.071703 0.000000 5 C 2.550130 3.148502 3.746039 1.390205 0.000000 6 C 2.550131 3.148508 3.746038 2.440338 1.423984 7 C 3.858629 4.198443 5.071703 2.824875 2.440338 8 C 4.814523 5.016347 6.112293 2.431304 2.790978 9 C 4.814521 5.016340 6.112293 1.404043 2.409046 10 H 4.381018 4.681824 5.481705 1.088201 2.158453 11 H 4.381024 4.681847 5.481703 3.913055 3.432285 12 H 5.822529 5.938984 7.120690 3.416960 3.880333 13 H 5.822525 5.938972 7.120690 2.158843 3.394230 14 C 1.785899 2.639383 2.666457 3.746696 2.449025 15 H 2.441269 3.569350 2.802243 4.340248 3.057674 16 H 2.445086 2.838851 3.234196 4.522995 3.338163 17 C 1.785899 2.639380 2.666460 2.562359 1.493704 18 H 2.441269 3.569348 2.802248 3.104572 2.170729 19 H 2.445086 2.838847 3.234198 2.778336 2.173038 6 7 8 9 10 6 C 0.000000 7 C 1.390205 0.000000 8 C 2.409046 1.404043 0.000000 9 C 2.790978 2.431304 1.394718 0.000000 10 H 3.432285 3.913055 3.416015 2.166533 0.000000 11 H 2.158453 1.088201 2.166533 3.416015 5.001220 12 H 3.394230 2.158843 1.089498 2.156504 4.313243 13 H 3.880332 3.416960 2.156504 1.089498 2.486873 14 C 1.493704 2.562359 3.818202 4.274087 4.605545 15 H 2.170730 3.104568 4.378149 4.869311 5.166031 16 H 2.173037 2.778336 4.123193 4.825969 5.445739 17 C 2.449025 3.746697 4.274089 3.818203 2.825308 18 H 3.057668 4.340239 4.869305 4.378149 3.225075 19 H 3.338166 4.523002 4.825976 4.123196 2.665301 11 12 13 14 15 11 H 0.000000 12 H 2.486873 0.000000 13 H 4.313243 2.483300 0.000000 14 C 2.825308 4.709724 5.361907 0.000000 15 H 3.225065 5.224845 5.948618 1.106916 0.000000 16 H 2.665306 4.850529 5.892849 1.106248 1.747048 17 C 4.605546 5.361909 4.709725 2.645092 3.136743 18 H 5.166020 5.948611 5.224847 3.136740 3.256555 19 H 5.445747 5.892858 4.850531 3.626492 4.211550 16 17 18 19 16 H 0.000000 17 C 3.626491 0.000000 18 H 4.211547 1.106916 0.000000 19 H 4.509355 1.106248 1.747049 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4833745 0.7095657 0.6327287 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8756866406 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_IRC.chk" B after Tr= -0.000316 0.000000 0.000242 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) = -0.951509693926E-01 A.U. after 12 cycles NFock= 11 Conv=0.95D-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=7.78D-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=6.89D-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 16 0.000898973 0.000000021 0.000207458 2 8 0.002985061 -0.000000075 0.000068534 3 8 -0.000807620 -0.000000095 -0.002144421 4 6 -0.000384745 -0.000038160 -0.000144446 5 6 -0.000184250 -0.000001384 0.000904152 6 6 -0.000184234 0.000001536 0.000904195 7 6 -0.000384704 0.000038128 -0.000144239 8 6 -0.000623974 -0.000011931 -0.001342678 9 6 -0.000624012 0.000011696 -0.001342817 10 1 -0.000031803 -0.000003236 -0.000013456 11 1 -0.000031797 0.000003232 -0.000013425 12 1 -0.000057243 0.000004113 -0.000197393 13 1 -0.000057246 -0.000004149 -0.000197417 14 6 -0.000196496 -0.000132516 0.001397286 15 1 -0.000033750 -0.000089803 0.000150549 16 1 -0.000025947 0.000041956 0.000180101 17 6 -0.000196512 0.000132762 0.001397348 18 1 -0.000033752 0.000089836 0.000150547 19 1 -0.000025949 -0.000041931 0.000180121 ------------------------------------------------------------------- Cartesian Forces: Max 0.002985061 RMS 0.000671260 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 = 0.005116364 at pt 48 Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 11.71742 # 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 16 0 1.698809 0.000063 0.142212 2 8 0 1.698119 0.000191 1.587367 3 8 0 2.963395 0.000038 -0.555819 4 6 0 -1.887740 1.412233 -0.122166 5 6 0 -0.705601 0.711855 -0.334167 6 6 0 -0.705559 -0.711954 -0.334050 7 6 0 -1.887658 -1.412367 -0.121941 8 6 0 -3.072109 -0.697452 0.117215 9 6 0 -3.072149 0.697288 0.117107 10 1 0 -1.894495 2.500415 -0.118414 11 1 0 -1.894351 -2.500549 -0.118017 12 1 0 -3.995413 -1.241783 0.312702 13 1 0 -3.995484 1.241596 0.312510 14 6 0 0.652724 -1.323537 -0.442750 15 1 0 0.890282 -1.636950 -1.477586 16 1 0 0.748161 -2.251825 0.151597 17 6 0 0.652646 1.323500 -0.442979 18 1 0 0.890181 1.636745 -1.477871 19 1 0 0.748031 2.251897 0.151205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445155 0.000000 3 O 1.444447 2.488809 0.000000 4 C 3.863606 4.216010 5.071081 0.000000 5 C 2.552405 3.158580 3.743975 1.390297 0.000000 6 C 2.552407 3.158585 3.743974 2.440209 1.423810 7 C 3.863610 4.216023 5.071080 2.824600 2.440209 8 C 4.821702 5.040151 6.112837 2.431215 2.791103 9 C 4.821700 5.040145 6.112837 1.404002 2.409234 10 H 4.385376 4.697625 5.481087 1.088210 2.158464 11 H 4.385382 4.697645 5.481085 3.912790 3.432111 12 H 5.830558 5.965197 7.121900 3.416898 3.880464 13 H 5.830555 5.965187 7.121900 2.158853 3.394429 14 C 1.785607 2.639409 2.665302 3.747155 2.449421 15 H 2.440753 3.567459 2.797710 4.341899 3.061231 16 H 2.444344 2.834683 3.237064 4.521973 3.336583 17 C 1.785607 2.639406 2.665305 2.562099 1.493581 18 H 2.440753 3.567458 2.797715 3.099223 2.170253 19 H 2.444344 2.834680 3.237066 2.779757 2.172639 6 7 8 9 10 6 C 0.000000 7 C 1.390297 0.000000 8 C 2.409234 1.404002 0.000000 9 C 2.791103 2.431215 1.394741 0.000000 10 H 3.432111 3.912790 3.415941 2.166473 0.000000 11 H 2.158464 1.088210 2.166473 3.415941 5.000964 12 H 3.394429 2.158853 1.089496 2.156541 4.313208 13 H 3.880464 3.416898 2.156541 1.089496 2.486860 14 C 1.493581 2.562099 3.818367 4.274559 4.606098 15 H 2.170253 3.099219 4.373395 4.867501 5.169151 16 H 2.172638 2.779758 4.124526 4.826305 5.444293 17 C 2.449420 3.747156 4.274560 3.818368 2.824606 18 H 3.061225 4.341890 4.867496 4.373395 3.216904 19 H 3.336587 4.521979 4.826312 4.124529 2.667845 11 12 13 14 15 11 H 0.000000 12 H 2.486860 0.000000 13 H 4.313208 2.483378 0.000000 14 C 2.824606 4.709838 5.362477 0.000000 15 H 3.216894 5.218362 5.946526 1.107044 0.000000 16 H 2.667850 4.852591 5.893390 1.106378 1.747142 17 C 4.606098 5.362479 4.709838 2.647038 3.145019 18 H 5.169141 5.946519 5.218364 3.145017 3.273694 19 H 5.444300 5.893398 4.852593 3.625686 4.218569 16 17 18 19 16 H 0.000000 17 C 3.625685 0.000000 18 H 4.218567 1.107044 0.000000 19 H 4.503722 1.106378 1.747142 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4857964 0.7079780 0.6311841 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7867134741 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_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) = -0.954905730321E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.45D-04 Max=7.88D-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 16 0.000850702 0.000000022 0.000203388 2 8 0.002884183 -0.000000060 0.000040449 3 8 -0.000818697 -0.000000105 -0.002064204 4 6 -0.000364861 -0.000037344 -0.000143377 5 6 -0.000178300 -0.000001030 0.000869577 6 6 -0.000178286 0.000001178 0.000869614 7 6 -0.000364826 0.000037311 -0.000143191 8 6 -0.000584945 -0.000011969 -0.001296999 9 6 -0.000584981 0.000011737 -0.001297127 10 1 -0.000030118 -0.000003170 -0.000013361 11 1 -0.000030113 0.000003167 -0.000013334 12 1 -0.000052777 0.000004073 -0.000190326 13 1 -0.000052779 -0.000004108 -0.000190346 14 6 -0.000189484 -0.000128266 0.001361050 15 1 -0.000032220 -0.000087377 0.000148271 16 1 -0.000025387 0.000042438 0.000175259 17 6 -0.000189499 0.000128508 0.001361107 18 1 -0.000032221 0.000087410 0.000148269 19 1 -0.000025390 -0.000042416 0.000175279 ------------------------------------------------------------------- Cartesian Forces: Max 0.002884183 RMS 0.000648474 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 = 0.005337572 at pt 48 Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 11.96163 # 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 16 0 1.701192 0.000063 0.142767 2 8 0 1.715158 0.000191 1.587849 3 8 0 2.958724 0.000037 -0.568155 4 6 0 -1.890538 1.412096 -0.123323 5 6 0 -0.706857 0.711769 -0.327350 6 6 0 -0.706815 -0.711867 -0.327233 7 6 0 -1.890456 -1.412231 -0.123097 8 6 0 -3.076736 -0.697466 0.107018 9 6 0 -3.076776 0.697299 0.106908 10 1 0 -1.897274 2.500288 -0.119689 11 1 0 -1.897128 -2.500422 -0.119289 12 1 0 -4.001549 -1.241822 0.295143 13 1 0 -4.001620 1.241632 0.294950 14 6 0 0.651167 -1.324508 -0.431979 15 1 0 0.887516 -1.645604 -1.464871 16 1 0 0.745816 -2.248898 0.168774 17 6 0 0.651089 1.324472 -0.432208 18 1 0 0.887414 1.645401 -1.465156 19 1 0 0.745685 2.248973 0.168384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445149 0.000000 3 O 1.444575 2.488937 0.000000 4 C 3.868484 4.233512 5.070219 0.000000 5 C 2.554649 3.168672 3.741795 1.390391 0.000000 6 C 2.554651 3.168677 3.741794 2.440082 1.423635 7 C 3.868487 4.233523 5.070219 2.824327 2.440082 8 C 4.828708 5.063776 6.113031 2.431126 2.791226 9 C 4.828706 5.063771 6.113031 1.403960 2.409421 10 H 4.389643 4.713367 5.480245 1.088219 2.158476 11 H 4.389648 4.713385 5.480244 3.912526 3.431939 12 H 5.838387 5.991195 7.122703 3.416836 3.880594 13 H 5.838384 5.991186 7.122703 2.158861 3.394625 14 C 1.785322 2.639433 2.664166 3.747604 2.449816 15 H 2.440243 3.565491 2.793230 4.343600 3.064829 16 H 2.443614 2.830512 3.240021 4.520903 3.334958 17 C 1.785321 2.639430 2.664168 2.561826 1.493458 18 H 2.440243 3.565490 2.793235 3.093859 2.169786 19 H 2.443613 2.830509 3.240022 2.781209 2.172240 6 7 8 9 10 6 C 0.000000 7 C 1.390391 0.000000 8 C 2.409421 1.403960 0.000000 9 C 2.791226 2.431126 1.394765 0.000000 10 H 3.431939 3.912526 3.415869 2.166412 0.000000 11 H 2.158476 1.088219 2.166412 3.415869 5.000711 12 H 3.394625 2.158861 1.089493 2.156578 4.313172 13 H 3.880594 3.416836 2.156578 1.089493 2.486849 14 C 1.493458 2.561826 3.818503 4.275005 4.606641 15 H 2.169787 3.093856 4.368649 4.865726 5.172329 16 H 2.172239 2.781210 4.125852 4.826605 5.442784 17 C 2.449816 3.747605 4.275006 3.818503 2.823891 18 H 3.064824 4.343593 4.865721 4.368648 3.208675 19 H 3.334961 4.520908 4.826610 4.125855 2.670463 11 12 13 14 15 11 H 0.000000 12 H 2.486849 0.000000 13 H 4.313172 2.483454 0.000000 14 C 2.823891 4.709917 5.363015 0.000000 15 H 3.208667 5.211875 5.944472 1.107171 0.000000 16 H 2.670468 4.854652 5.893884 1.106508 1.747238 17 C 4.606642 5.363017 4.709917 2.648980 3.153354 18 H 5.172319 5.944466 5.211877 3.153352 3.291005 19 H 5.442791 5.893891 4.854653 3.624795 4.225561 16 17 18 19 16 H 0.000000 17 C 3.624794 0.000000 18 H 4.225559 1.107171 0.000000 19 H 4.497871 1.106508 1.747238 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4881286 0.7064302 0.6296791 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6998155610 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_IRC.chk" B after Tr= -0.000303 0.000000 0.000257 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) = -0.958187932804E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.46D-04 Max=7.98D-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=1.63D-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 16 0.000804294 0.000000022 0.000198966 2 8 0.002784395 -0.000000044 0.000013608 3 8 -0.000827641 -0.000000113 -0.001985201 4 6 -0.000345444 -0.000036534 -0.000141983 5 6 -0.000172384 -0.000000563 0.000835947 6 6 -0.000172371 0.000000707 0.000835980 7 6 -0.000345412 0.000036500 -0.000141817 8 6 -0.000547602 -0.000011896 -0.001252136 9 6 -0.000547632 0.000011670 -0.001252249 10 1 -0.000028482 -0.000003105 -0.000013226 11 1 -0.000028478 0.000003102 -0.000013201 12 1 -0.000048514 0.000004035 -0.000183416 13 1 -0.000048516 -0.000004069 -0.000183434 14 6 -0.000182531 -0.000123963 0.001324745 15 1 -0.000030756 -0.000084901 0.000145943 16 1 -0.000024811 0.000042887 0.000170358 17 6 -0.000182545 0.000124199 0.001324799 18 1 -0.000030758 0.000084932 0.000145940 19 1 -0.000024813 -0.000042864 0.000170378 ------------------------------------------------------------------- Cartesian Forces: Max 0.002784395 RMS 0.000626093 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 = 0.005573931 at pt 48 Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 12.20585 # 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 16 0 1.703516 0.000063 0.143327 2 8 0 1.732184 0.000191 1.588190 3 8 0 2.953841 0.000036 -0.580444 4 6 0 -1.893278 1.411961 -0.124508 5 6 0 -0.708110 0.711682 -0.320567 6 6 0 -0.708068 -0.711779 -0.320449 7 6 0 -1.893195 -1.412096 -0.124281 8 6 0 -3.081224 -0.697480 0.096829 9 6 0 -3.081264 0.697311 0.096718 10 1 0 -1.899991 2.500163 -0.120994 11 1 0 -1.899845 -2.500297 -0.120592 12 1 0 -4.007480 -1.241861 0.277627 13 1 0 -4.007551 1.241668 0.277432 14 6 0 0.649612 -1.325476 -0.421130 15 1 0 0.884799 -1.654339 -1.451975 16 1 0 0.743448 -2.245861 0.186103 17 6 0 0.649533 1.325442 -0.421358 18 1 0 0.884698 1.654140 -1.452261 19 1 0 0.743317 2.245938 0.185714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445147 0.000000 3 O 1.444699 2.489060 0.000000 4 C 3.873256 4.250929 5.069119 0.000000 5 C 2.556861 3.178774 3.739500 1.390487 0.000000 6 C 2.556862 3.178778 3.739499 2.439957 1.423461 7 C 3.873259 4.250939 5.069118 2.824057 2.439957 8 C 4.835542 5.087219 6.112874 2.431038 2.791348 9 C 4.835540 5.087214 6.112874 1.403915 2.409605 10 H 4.393817 4.729045 5.479180 1.088228 2.158489 11 H 4.393821 4.729060 5.479179 3.912266 3.431768 12 H 5.846014 6.016976 7.123102 3.416773 3.880723 13 H 5.846012 6.016968 7.123102 2.158867 3.394820 14 C 1.785043 2.639454 2.663049 3.748044 2.450211 15 H 2.439740 3.563444 2.788809 4.345351 3.068469 16 H 2.442895 2.826339 3.243067 4.519786 3.333286 17 C 1.785043 2.639452 2.663051 2.561541 1.493337 18 H 2.439740 3.563443 2.788813 3.088483 2.169330 19 H 2.442895 2.826337 3.243068 2.782694 2.171843 6 7 8 9 10 6 C 0.000000 7 C 1.390487 0.000000 8 C 2.409605 1.403915 0.000000 9 C 2.791348 2.431038 1.394791 0.000000 10 H 3.431768 3.912266 3.415798 2.166351 0.000000 11 H 2.158489 1.088228 2.166351 3.415798 5.000459 12 H 3.394820 2.158867 1.089490 2.156616 4.313137 13 H 3.880722 3.416773 2.156616 1.089490 2.486838 14 C 1.493337 2.561541 3.818612 4.275426 4.607175 15 H 2.169331 3.088480 4.363910 4.863987 5.175563 16 H 2.171842 2.782694 4.127174 4.826870 5.441214 17 C 2.450211 3.748044 4.275427 3.818612 2.823165 18 H 3.068464 4.345345 4.863983 4.363910 3.200393 19 H 3.333288 4.519790 4.826875 4.127176 2.673158 11 12 13 14 15 11 H 0.000000 12 H 2.486838 0.000000 13 H 4.313137 2.483529 0.000000 14 C 2.823165 4.709963 5.363523 0.000000 15 H 3.200386 5.205387 5.942457 1.107297 0.000000 16 H 2.673162 4.856717 5.894335 1.106637 1.747335 17 C 4.607176 5.363524 4.709964 2.650918 3.161743 18 H 5.175555 5.942452 5.205389 3.161741 3.308479 19 H 5.441220 5.894341 4.856719 3.623815 4.232518 16 17 18 19 16 H 0.000000 17 C 3.623815 0.000000 18 H 4.232516 1.107297 0.000000 19 H 4.491799 1.106637 1.747335 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4903734 0.7049221 0.6282134 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6149992994 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_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) = -0.961358246729E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.47D-04 Max=8.08D-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 16 0.000759697 0.000000024 0.000194266 2 8 0.002685796 -0.000000033 -0.000011945 3 8 -0.000834533 -0.000000120 -0.001907470 4 6 -0.000326648 -0.000035733 -0.000140282 5 6 -0.000166442 -0.000000123 0.000803200 6 6 -0.000166430 0.000000261 0.000803232 7 6 -0.000326621 0.000035700 -0.000140139 8 6 -0.000511818 -0.000011849 -0.001208087 9 6 -0.000511845 0.000011627 -0.001208187 10 1 -0.000026896 -0.000003041 -0.000013056 11 1 -0.000026892 0.000003038 -0.000013033 12 1 -0.000044449 0.000003998 -0.000176657 13 1 -0.000044450 -0.000004031 -0.000176673 14 6 -0.000175652 -0.000119629 0.001288410 15 1 -0.000029355 -0.000082375 0.000143567 16 1 -0.000024219 0.000043297 0.000165407 17 6 -0.000175664 0.000119857 0.001288458 18 1 -0.000029358 0.000082405 0.000143564 19 1 -0.000024221 -0.000043275 0.000165425 ------------------------------------------------------------------- Cartesian Forces: Max 0.002685796 RMS 0.000604119 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 = 0.005826257 at pt 48 Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 12.45007 # 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 16 0 1.705781 0.000063 0.143892 2 8 0 1.749193 0.000190 1.588388 3 8 0 2.948747 0.000035 -0.592683 4 6 0 -1.895958 1.411828 -0.125719 5 6 0 -0.709358 0.711596 -0.313816 6 6 0 -0.709316 -0.711692 -0.313698 7 6 0 -1.895875 -1.411962 -0.125491 8 6 0 -3.085572 -0.697494 0.086648 9 6 0 -3.085613 0.697324 0.086537 10 1 0 -1.902647 2.500038 -0.122327 11 1 0 -1.902500 -2.500173 -0.121923 12 1 0 -4.013205 -1.241899 0.260152 13 1 0 -4.013277 1.241703 0.259955 14 6 0 0.648059 -1.326440 -0.410204 15 1 0 0.882133 -1.663153 -1.438899 16 1 0 0.741059 -2.242710 0.203579 17 6 0 0.647980 1.326408 -0.410431 18 1 0 0.882031 1.662957 -1.439186 19 1 0 0.740927 2.242791 0.203192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445149 0.000000 3 O 1.444821 2.489177 0.000000 4 C 3.877923 4.268256 5.067778 0.000000 5 C 2.559037 3.188880 3.737087 1.390584 0.000000 6 C 2.559038 3.188884 3.737086 2.439834 1.423288 7 C 3.877926 4.268264 5.067777 2.823790 2.439834 8 C 4.842203 5.110474 6.112368 2.430951 2.791469 9 C 4.842201 5.110470 6.112369 1.403869 2.409787 10 H 4.397897 4.744652 5.477889 1.088236 2.158502 11 H 4.397901 4.744665 5.477888 3.912008 3.431599 12 H 5.853443 6.042536 7.123097 3.416709 3.880849 13 H 5.853440 6.042529 7.123097 2.158872 3.395012 14 C 1.784771 2.639472 2.661954 3.748474 2.450604 15 H 2.439244 3.561316 2.784452 4.347153 3.072147 16 H 2.442189 2.822169 3.246202 4.518621 3.331566 17 C 1.784771 2.639470 2.661956 2.561245 1.493217 18 H 2.439244 3.561315 2.784455 3.083096 2.168886 19 H 2.442188 2.822167 3.246203 2.784213 2.171447 6 7 8 9 10 6 C 0.000000 7 C 1.390584 0.000000 8 C 2.409787 1.403869 0.000000 9 C 2.791469 2.430951 1.394819 0.000000 10 H 3.431599 3.912008 3.415728 2.166290 0.000000 11 H 2.158502 1.088236 2.166290 3.415728 5.000211 12 H 3.395012 2.158872 1.089488 2.156654 4.313101 13 H 3.880849 3.416709 2.156654 1.089488 2.486827 14 C 1.493217 2.561245 3.818696 4.275825 4.607701 15 H 2.168886 3.083093 4.359183 4.862285 5.178853 16 H 2.171447 2.784214 4.128495 4.827102 5.439582 17 C 2.450604 3.748475 4.275825 3.818696 2.822430 18 H 3.072143 4.347147 4.862281 4.359183 3.192061 19 H 3.331568 4.518626 4.827107 4.128497 2.675934 11 12 13 14 15 11 H 0.000000 12 H 2.486827 0.000000 13 H 4.313101 2.483602 0.000000 14 C 2.822430 4.709980 5.364003 0.000000 15 H 3.192054 5.198900 5.940483 1.107421 0.000000 16 H 2.675938 4.858791 5.894745 1.106766 1.747433 17 C 4.607701 5.364004 4.709980 2.652848 3.170181 18 H 5.178846 5.940478 5.198902 3.170180 3.326110 19 H 5.439588 5.894751 4.858792 3.622745 4.239434 16 17 18 19 16 H 0.000000 17 C 3.622744 0.000000 18 H 4.239432 1.107421 0.000000 19 H 4.485501 1.106766 1.747433 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4925327 0.7034536 0.6267869 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5322700037 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_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) = -0.964418618249E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.48D-04 Max=8.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.79D-05 Max=4.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.47D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.82D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.81D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000716864 0.000000024 0.000189350 2 8 0.002588468 -0.000000023 -0.000036186 3 8 -0.000839452 -0.000000122 -0.001831061 4 6 -0.000308436 -0.000034942 -0.000138328 5 6 -0.000160512 0.000000327 0.000771310 6 6 -0.000160502 -0.000000194 0.000771334 7 6 -0.000308413 0.000034908 -0.000138202 8 6 -0.000477572 -0.000011788 -0.001164832 9 6 -0.000477596 0.000011573 -0.001164922 10 1 -0.000025361 -0.000002978 -0.000012857 11 1 -0.000025357 0.000002975 -0.000012837 12 1 -0.000040575 0.000003962 -0.000170042 13 1 -0.000040576 -0.000003994 -0.000170057 14 6 -0.000168852 -0.000115269 0.001252081 15 1 -0.000028015 -0.000079805 0.000141146 16 1 -0.000023616 0.000043668 0.000160412 17 6 -0.000168863 0.000115490 0.001252123 18 1 -0.000028017 0.000079834 0.000141143 19 1 -0.000023617 -0.000043647 0.000160428 ------------------------------------------------------------------- Cartesian Forces: Max 0.002588468 RMS 0.000582551 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 = 0.006095505 at pt 48 Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 12.69429 # 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 16 0 1.707987 0.000063 0.144461 2 8 0 1.766183 0.000190 1.588442 3 8 0 2.943443 0.000035 -0.604870 4 6 0 -1.898577 1.411696 -0.126955 5 6 0 -0.710602 0.711510 -0.307098 6 6 0 -0.710560 -0.711605 -0.306980 7 6 0 -1.898494 -1.411831 -0.126726 8 6 0 -3.089782 -0.697510 0.076476 9 6 0 -3.089823 0.697338 0.076364 10 1 0 -1.905239 2.499916 -0.123687 11 1 0 -1.905093 -2.500050 -0.123281 12 1 0 -4.018728 -1.241936 0.242719 13 1 0 -4.018801 1.241737 0.242520 14 6 0 0.646509 -1.327399 -0.399201 15 1 0 0.879515 -1.672042 -1.425642 16 1 0 0.738650 -2.239444 0.221198 17 6 0 0.646430 1.327369 -0.399428 18 1 0 0.879413 1.671849 -1.425930 19 1 0 0.738518 2.239527 0.220813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445153 0.000000 3 O 1.444939 2.489289 0.000000 4 C 3.882483 4.285487 5.066196 0.000000 5 C 2.561178 3.198986 3.734556 1.390682 0.000000 6 C 2.561179 3.198989 3.734555 2.439713 1.423115 7 C 3.882485 4.285495 5.066196 2.823527 2.439713 8 C 4.848692 5.133539 6.111514 2.430864 2.791588 9 C 4.848691 5.133536 6.111514 1.403821 2.409966 10 H 4.401882 4.760184 5.476373 1.088245 2.158516 11 H 4.401886 4.760196 5.476372 3.911753 3.431431 12 H 5.860672 6.067870 7.122691 3.416645 3.880973 13 H 5.860670 6.067864 7.122691 2.158876 3.395202 14 C 1.784505 2.639486 2.660880 3.748896 2.450996 15 H 2.438755 3.559108 2.780163 4.349002 3.075863 16 H 2.441495 2.818004 3.249426 4.517411 3.329799 17 C 1.784505 2.639485 2.660882 2.560940 1.493098 18 H 2.438756 3.559107 2.780166 3.077701 2.168451 19 H 2.441495 2.818002 3.249426 2.785771 2.171054 6 7 8 9 10 6 C 0.000000 7 C 1.390682 0.000000 8 C 2.409966 1.403821 0.000000 9 C 2.791588 2.430864 1.394847 0.000000 10 H 3.431431 3.911753 3.415660 2.166228 0.000000 11 H 2.158516 1.088245 2.166228 3.415660 4.999966 12 H 3.395202 2.158876 1.089485 2.156692 4.313066 13 H 3.880973 3.416645 2.156692 1.089485 2.486818 14 C 1.493098 2.560940 3.818756 4.276201 4.608217 15 H 2.168452 3.077698 4.354468 4.860620 5.182198 16 H 2.171053 2.785771 4.129818 4.827304 5.437888 17 C 2.450996 3.748896 4.276201 3.818757 2.821687 18 H 3.075860 4.348997 4.860616 4.354468 3.183680 19 H 3.329801 4.517414 4.827308 4.129820 2.678794 11 12 13 14 15 11 H 0.000000 12 H 2.486818 0.000000 13 H 4.313066 2.483673 0.000000 14 C 2.821687 4.709969 5.364455 0.000000 15 H 3.183675 5.192418 5.938549 1.107543 0.000000 16 H 2.678797 4.860878 5.895117 1.106893 1.747533 17 C 4.608217 5.364456 4.709969 2.654768 3.178665 18 H 5.182192 5.938545 5.192419 3.178664 3.343891 19 H 5.437893 5.895122 4.860878 3.621580 4.246301 16 17 18 19 16 H 0.000000 17 C 3.621580 0.000000 18 H 4.246299 1.107543 0.000000 19 H 4.478972 1.106893 1.747533 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4946085 0.7020246 0.6253992 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4516321198 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_IRC.chk" B after Tr= -0.000285 0.000000 0.000279 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) = -0.967370992583E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.50D-04 Max=8.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.78D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.44D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.78D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000675752 0.000000025 0.000184258 2 8 0.002492483 -0.000000015 -0.000059102 3 8 -0.000842475 -0.000000125 -0.001756010 4 6 -0.000290812 -0.000034161 -0.000136152 5 6 -0.000154606 0.000000784 0.000740243 6 6 -0.000154598 -0.000000657 0.000740264 7 6 -0.000290793 0.000034127 -0.000136040 8 6 -0.000444821 -0.000011718 -0.001122364 9 6 -0.000444841 0.000011511 -0.001122444 10 1 -0.000023876 -0.000002915 -0.000012633 11 1 -0.000023873 0.000002912 -0.000012617 12 1 -0.000036888 0.000003928 -0.000163570 13 1 -0.000036888 -0.000003959 -0.000163583 14 6 -0.000162139 -0.000110895 0.001215789 15 1 -0.000026732 -0.000077195 0.000138683 16 1 -0.000023003 0.000044000 0.000155378 17 6 -0.000162151 0.000111109 0.001215827 18 1 -0.000026734 0.000077223 0.000138679 19 1 -0.000023004 -0.000043979 0.000155394 ------------------------------------------------------------------- Cartesian Forces: Max 0.002492483 RMS 0.000561391 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 = 0.006383034 at pt 48 Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 12.93851 # 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 16 0 1.710133 0.000063 0.145034 2 8 0 1.783149 0.000190 1.588350 3 8 0 2.937929 0.000034 -0.617002 4 6 0 -1.901135 1.411566 -0.128216 5 6 0 -0.711839 0.711425 -0.300411 6 6 0 -0.711797 -0.711519 -0.300293 7 6 0 -1.901052 -1.411701 -0.127985 8 6 0 -3.093853 -0.697525 0.066313 9 6 0 -3.093894 0.697352 0.066200 10 1 0 -1.907768 2.499794 -0.125071 11 1 0 -1.907621 -2.499930 -0.124663 12 1 0 -4.024050 -1.241972 0.225326 13 1 0 -4.024122 1.241770 0.225127 14 6 0 0.644962 -1.328352 -0.388124 15 1 0 0.876945 -1.681003 -1.412205 16 1 0 0.736221 -2.236061 0.238956 17 6 0 0.644883 1.328324 -0.388351 18 1 0 0.876843 1.680812 -1.412493 19 1 0 0.736090 2.236146 0.238572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445161 0.000000 3 O 1.445054 2.489396 0.000000 4 C 3.886935 4.302618 5.064373 0.000000 5 C 2.563281 3.209087 3.731905 1.390781 0.000000 6 C 2.563282 3.209090 3.731904 2.439594 1.422944 7 C 3.886937 4.302625 5.064372 2.823266 2.439594 8 C 4.855010 5.156409 6.110312 2.430779 2.791706 9 C 4.855009 5.156406 6.110312 1.403771 2.410143 10 H 4.405772 4.775636 5.474631 1.088254 2.158531 11 H 4.405775 4.775646 5.474630 3.911502 3.431265 12 H 5.867704 6.092976 7.121885 3.416580 3.881095 13 H 5.867703 6.092971 7.121885 2.158879 3.395390 14 C 1.784247 2.639497 2.659829 3.749308 2.451386 15 H 2.438274 3.556816 2.775948 4.350900 3.079615 16 H 2.440815 2.813848 3.252737 4.516153 3.327983 17 C 1.784246 2.639495 2.659830 2.560626 1.492981 18 H 2.438274 3.556816 2.775950 3.072299 2.168028 19 H 2.440815 2.813846 3.252738 2.787368 2.170663 6 7 8 9 10 6 C 0.000000 7 C 1.390781 0.000000 8 C 2.410143 1.403771 0.000000 9 C 2.791706 2.430779 1.394877 0.000000 10 H 3.431265 3.911502 3.415594 2.166167 0.000000 11 H 2.158531 1.088254 2.166167 3.415594 4.999724 12 H 3.395390 2.158879 1.089483 2.156731 4.313032 13 H 3.881095 3.416580 2.156731 1.089483 2.486809 14 C 1.492981 2.560626 3.818795 4.276556 4.608724 15 H 2.168029 3.072297 4.349768 4.858993 5.185596 16 H 2.170662 2.787369 4.131146 4.827477 5.436131 17 C 2.451386 3.749308 4.276557 3.818795 2.820937 18 H 3.079612 4.350896 4.858990 4.349768 3.175255 19 H 3.327984 4.516157 4.827481 4.131148 2.681741 11 12 13 14 15 11 H 0.000000 12 H 2.486809 0.000000 13 H 4.313032 2.483742 0.000000 14 C 2.820937 4.709931 5.364881 0.000000 15 H 3.175250 5.185943 5.936658 1.107664 0.000000 16 H 2.681744 4.862980 5.895453 1.107020 1.747634 17 C 4.608724 5.364882 4.709932 2.656676 3.187190 18 H 5.185590 5.936654 5.185944 3.187188 3.361815 19 H 5.436135 5.895457 4.862981 3.620318 4.253112 16 17 18 19 16 H 0.000000 17 C 3.620317 0.000000 18 H 4.253111 1.107664 0.000000 19 H 4.472207 1.107020 1.747634 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4966024 0.7006349 0.6240502 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3730894967 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_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) = -0.970217311839E-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 16 0.000636324 0.000000024 0.000179034 2 8 0.002397894 -0.000000008 -0.000080686 3 8 -0.000843672 -0.000000125 -0.001682355 4 6 -0.000273774 -0.000033391 -0.000133779 5 6 -0.000148737 0.000001246 0.000709981 6 6 -0.000148729 -0.000001124 0.000709998 7 6 -0.000273759 0.000033357 -0.000133682 8 6 -0.000413527 -0.000011639 -0.001080678 9 6 -0.000413544 0.000011439 -0.001080745 10 1 -0.000022443 -0.000002854 -0.000012390 11 1 -0.000022441 0.000002851 -0.000012376 12 1 -0.000033380 0.000003895 -0.000157236 13 1 -0.000033381 -0.000003924 -0.000157247 14 6 -0.000155523 -0.000106518 0.001179566 15 1 -0.000025504 -0.000074550 0.000136181 16 1 -0.000022382 0.000044290 0.000150312 17 6 -0.000155533 0.000106724 0.001179598 18 1 -0.000025506 0.000074577 0.000136177 19 1 -0.000022382 -0.000044270 0.000150327 ------------------------------------------------------------------- Cartesian Forces: Max 0.002397894 RMS 0.000540639 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 = 0.006689988 at pt 48 Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 13.18273 # 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 16 0 1.712221 0.000064 0.145611 2 8 0 1.800088 0.000190 1.588109 3 8 0 2.932206 0.000033 -0.629076 4 6 0 -1.903630 1.411437 -0.129500 5 6 0 -0.713070 0.711341 -0.293756 6 6 0 -0.713027 -0.711433 -0.293638 7 6 0 -1.903547 -1.411573 -0.129269 8 6 0 -3.097787 -0.697542 0.056159 9 6 0 -3.097827 0.697366 0.056046 10 1 0 -1.910233 2.499675 -0.126479 11 1 0 -1.910085 -2.499811 -0.126070 12 1 0 -4.029171 -1.242007 0.207976 13 1 0 -4.029243 1.241802 0.207775 14 6 0 0.643419 -1.329298 -0.376974 15 1 0 0.874422 -1.690030 -1.398587 16 1 0 0.733775 -2.232557 0.256848 17 6 0 0.643340 1.329273 -0.377200 18 1 0 0.874320 1.689842 -1.398876 19 1 0 0.733644 2.232645 0.256466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445172 0.000000 3 O 1.445165 2.489498 0.000000 4 C 3.891278 4.319644 5.062307 0.000000 5 C 2.565345 3.219179 3.729133 1.390881 0.000000 6 C 2.565346 3.219181 3.729133 2.439478 1.422774 7 C 3.891280 4.319650 5.062306 2.823010 2.439478 8 C 4.861155 5.179081 6.108762 2.430694 2.791821 9 C 4.861154 5.179078 6.108762 1.403721 2.410317 10 H 4.409565 4.791004 5.472662 1.088262 2.158546 11 H 4.409568 4.791013 5.472661 3.911255 3.431102 12 H 5.874539 6.117850 7.120680 3.416516 3.881215 13 H 5.874538 6.117845 7.120681 2.158880 3.395575 14 C 1.783995 2.639503 2.658801 3.749711 2.451773 15 H 2.437800 3.554442 2.771810 4.352845 3.083401 16 H 2.440148 2.809704 3.256135 4.514849 3.326117 17 C 1.783994 2.639501 2.658802 2.560305 1.492866 18 H 2.437801 3.554441 2.771812 3.066893 2.167616 19 H 2.440148 2.809703 3.256136 2.789008 2.170274 6 7 8 9 10 6 C 0.000000 7 C 1.390881 0.000000 8 C 2.410317 1.403721 0.000000 9 C 2.791821 2.430694 1.394908 0.000000 10 H 3.431102 3.911255 3.415529 2.166106 0.000000 11 H 2.158546 1.088262 2.166106 3.415529 4.999486 12 H 3.395575 2.158880 1.089480 2.156769 4.312997 13 H 3.881215 3.416516 2.156769 1.089480 2.486801 14 C 1.492866 2.560305 3.818814 4.276891 4.609221 15 H 2.167617 3.066891 4.345085 4.857406 5.189046 16 H 2.170274 2.789009 4.132482 4.827623 5.434311 17 C 2.451773 3.749711 4.276892 3.818814 2.820184 18 H 3.083399 4.352841 4.857403 4.345085 3.166790 19 H 3.326119 4.514852 4.827626 4.132484 2.684778 11 12 13 14 15 11 H 0.000000 12 H 2.486801 0.000000 13 H 4.312997 2.483809 0.000000 14 C 2.820184 4.709870 5.365283 0.000000 15 H 3.166785 5.179478 5.934811 1.107783 0.000000 16 H 2.684781 4.865103 5.895754 1.107145 1.747736 17 C 4.609222 5.365283 4.709871 2.658571 3.195750 18 H 5.189041 5.934807 5.179479 3.195749 3.379873 19 H 5.434314 5.895758 4.865104 3.618954 4.259859 16 17 18 19 16 H 0.000000 17 C 3.618953 0.000000 18 H 4.259858 1.107783 0.000000 19 H 4.465202 1.107145 1.747736 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4985164 0.6992843 0.6227396 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2966458760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_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) = -0.972959512998E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.52D-04 Max=8.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.76D-05 Max=4.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.40D-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 16 0.000598569 0.000000025 0.000173692 2 8 0.002304753 -0.000000002 -0.000100932 3 8 -0.000843127 -0.000000125 -0.001610112 4 6 -0.000257293 -0.000032627 -0.000131234 5 6 -0.000142928 0.000001733 0.000680502 6 6 -0.000142921 -0.000001618 0.000680517 7 6 -0.000257281 0.000032594 -0.000131153 8 6 -0.000383667 -0.000011523 -0.001039764 9 6 -0.000383683 0.000011330 -0.001039826 10 1 -0.000021060 -0.000002794 -0.000012129 11 1 -0.000021058 0.000002791 -0.000012116 12 1 -0.000030053 0.000003861 -0.000151038 13 1 -0.000030053 -0.000003889 -0.000151048 14 6 -0.000149008 -0.000102148 0.001143442 15 1 -0.000024331 -0.000071873 0.000133641 16 1 -0.000021754 0.000044539 0.000145219 17 6 -0.000149017 0.000102346 0.001143468 18 1 -0.000024334 0.000071899 0.000133637 19 1 -0.000021754 -0.000044519 0.000145233 ------------------------------------------------------------------- Cartesian Forces: Max 0.002304753 RMS 0.000520293 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 = 0.007017622 at pt 48 Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 13.42695 # 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 16 0 1.714250 0.000064 0.146190 2 8 0 1.816997 0.000190 1.587719 3 8 0 2.926275 0.000032 -0.641091 4 6 0 -1.906062 1.411311 -0.130807 5 6 0 -0.714292 0.711257 -0.287132 6 6 0 -0.714250 -0.711348 -0.287013 7 6 0 -1.905979 -1.411447 -0.130575 8 6 0 -3.101582 -0.697559 0.046016 9 6 0 -3.101623 0.697381 0.045902 10 1 0 -1.912632 2.499558 -0.127910 11 1 0 -1.912484 -2.499693 -0.127499 12 1 0 -4.034093 -1.242042 0.190666 13 1 0 -4.034166 1.241833 0.190464 14 6 0 0.641880 -1.330237 -0.365751 15 1 0 0.871947 -1.699122 -1.384788 16 1 0 0.731312 -2.228930 0.274871 17 6 0 0.641800 1.330213 -0.365978 18 1 0 0.871844 1.698937 -1.385078 19 1 0 0.731180 2.229021 0.274490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445186 0.000000 3 O 1.445273 2.489596 0.000000 4 C 3.895511 4.336561 5.059998 0.000000 5 C 2.567369 3.229258 3.726239 1.390981 0.000000 6 C 2.567369 3.229260 3.726238 2.439364 1.422605 7 C 3.895513 4.336566 5.059997 2.822758 2.439364 8 C 4.867130 5.201550 6.106865 2.430610 2.791935 9 C 4.867129 5.201548 6.106865 1.403669 2.410488 10 H 4.413261 4.806283 5.470466 1.088270 2.158562 11 H 4.413264 4.806290 5.470465 3.911011 3.430940 12 H 5.881178 6.142487 7.119079 3.416451 3.881333 13 H 5.881177 6.142484 7.119079 2.158880 3.395758 14 C 1.783749 2.639504 2.657797 3.750105 2.452158 15 H 2.437335 3.551983 2.767756 4.354836 3.087220 16 H 2.439496 2.805577 3.259620 4.513499 3.324202 17 C 1.783749 2.639503 2.657798 2.559978 1.492752 18 H 2.437335 3.551982 2.767758 3.061485 2.167216 19 H 2.439496 2.805576 3.259620 2.790692 2.169889 6 7 8 9 10 6 C 0.000000 7 C 1.390981 0.000000 8 C 2.410488 1.403669 0.000000 9 C 2.791935 2.430610 1.394940 0.000000 10 H 3.430940 3.911011 3.415466 2.166045 0.000000 11 H 2.158562 1.088270 2.166045 3.415466 4.999251 12 H 3.395758 2.158880 1.089478 2.156808 4.312963 13 H 3.881333 3.416451 2.156808 1.089478 2.486793 14 C 1.492752 2.559978 3.818814 4.277207 4.609709 15 H 2.167216 3.061483 4.340421 4.855858 5.192545 16 H 2.169889 2.790693 4.133829 4.827744 5.432427 17 C 2.452158 3.750105 4.277208 3.818814 2.819427 18 H 3.087218 4.354832 4.855855 4.340421 3.158286 19 H 3.324203 4.513501 4.827747 4.133830 2.687910 11 12 13 14 15 11 H 0.000000 12 H 2.486793 0.000000 13 H 4.312963 2.483875 0.000000 14 C 2.819427 4.709787 5.365661 0.000000 15 H 3.158282 5.173026 5.933007 1.107901 0.000000 16 H 2.687912 4.867250 5.896024 1.107269 1.747840 17 C 4.609710 5.365662 4.709788 2.660449 3.204342 18 H 5.192541 5.933004 5.173027 3.204341 3.398058 19 H 5.432431 5.896027 4.867250 3.617486 4.266536 16 17 18 19 16 H 0.000000 17 C 3.617485 0.000000 18 H 4.266535 1.107901 0.000000 19 H 4.457952 1.107269 1.747840 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5003520 0.6979729 0.6214672 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2223036128 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_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) = -0.975599525445E-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=6.70D-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=2.47D-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 16 0.000562382 0.000000024 0.000168281 2 8 0.002213109 0.000000003 -0.000119852 3 8 -0.000840867 -0.000000125 -0.001539324 4 6 -0.000241431 -0.000031881 -0.000128530 5 6 -0.000137163 0.000002199 0.000651794 6 6 -0.000137158 -0.000002089 0.000651809 7 6 -0.000241420 0.000031849 -0.000128459 8 6 -0.000355174 -0.000011428 -0.000999628 9 6 -0.000355186 0.000011243 -0.000999680 10 1 -0.000019730 -0.000002734 -0.000011853 11 1 -0.000019728 0.000002731 -0.000011842 12 1 -0.000026889 0.000003829 -0.000144976 13 1 -0.000026889 -0.000003856 -0.000144985 14 6 -0.000142594 -0.000097791 0.001107437 15 1 -0.000023207 -0.000069168 0.000131065 16 1 -0.000021121 0.000044743 0.000140107 17 6 -0.000142604 0.000097981 0.001107458 18 1 -0.000023210 0.000069194 0.000131060 19 1 -0.000021121 -0.000044724 0.000140120 ------------------------------------------------------------------- Cartesian Forces: Max 0.002213109 RMS 0.000500350 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 = 0.007368136 at pt 48 Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 13.67116 # 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 16 0 1.716220 0.000064 0.146772 2 8 0 1.833872 0.000190 1.587178 3 8 0 2.920135 0.000031 -0.653042 4 6 0 -1.908430 1.411187 -0.132136 5 6 0 -0.715506 0.711174 -0.280539 6 6 0 -0.715464 -0.711264 -0.280420 7 6 0 -1.908347 -1.411323 -0.131903 8 6 0 -3.105239 -0.697576 0.035882 9 6 0 -3.105281 0.697397 0.035768 10 1 0 -1.914965 2.499442 -0.129363 11 1 0 -1.914817 -2.499578 -0.128951 12 1 0 -4.038817 -1.242075 0.173398 13 1 0 -4.038891 1.241863 0.173196 14 6 0 0.640345 -1.331166 -0.354458 15 1 0 0.869517 -1.708273 -1.370809 16 1 0 0.728832 -2.225179 0.293019 17 6 0 0.640266 1.331144 -0.354684 18 1 0 0.869414 1.708090 -1.371100 19 1 0 0.728701 2.225273 0.292640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445203 0.000000 3 O 1.445377 2.489690 0.000000 4 C 3.899634 4.353364 5.057445 0.000000 5 C 2.569351 3.239320 3.723221 1.391082 0.000000 6 C 2.569351 3.239321 3.723220 2.439253 1.422438 7 C 3.899636 4.353368 5.057445 2.822510 2.439253 8 C 4.872933 5.223813 6.104623 2.430527 2.792047 9 C 4.872932 5.223811 6.104623 1.403616 2.410656 10 H 4.416860 4.821468 5.468043 1.088278 2.158578 11 H 4.416861 4.821474 5.468042 3.910771 3.430781 12 H 5.887621 6.166886 7.117082 3.416387 3.881448 13 H 5.887620 6.166882 7.117082 2.158879 3.395937 14 C 1.783511 2.639501 2.656818 3.750490 2.452539 15 H 2.436877 3.549439 2.763788 4.356871 3.091069 16 H 2.438858 2.801470 3.263189 4.512102 3.322236 17 C 1.783511 2.639500 2.656819 2.559646 1.492641 18 H 2.436878 3.549438 2.763790 3.056076 2.166827 19 H 2.438858 2.801469 3.263189 2.792424 2.169508 6 7 8 9 10 6 C 0.000000 7 C 1.391082 0.000000 8 C 2.410656 1.403616 0.000000 9 C 2.792047 2.430527 1.394973 0.000000 10 H 3.430781 3.910771 3.415404 2.165984 0.000000 11 H 2.158578 1.088278 2.165984 3.415404 4.999020 12 H 3.395937 2.158879 1.089476 2.156846 4.312930 13 H 3.881448 3.416387 2.156846 1.089476 2.486786 14 C 1.492641 2.559646 3.818796 4.277505 4.610188 15 H 2.166827 3.056075 4.335779 4.854351 5.196094 16 H 2.169507 2.792424 4.135190 4.827841 5.430480 17 C 2.452539 3.750491 4.277506 3.818796 2.818669 18 H 3.091067 4.356868 4.854348 4.335778 3.149748 19 H 3.322237 4.512105 4.827843 4.135191 2.691138 11 12 13 14 15 11 H 0.000000 12 H 2.486786 0.000000 13 H 4.312930 2.483938 0.000000 14 C 2.818669 4.709685 5.366017 0.000000 15 H 3.149745 5.166591 5.931249 1.108016 0.000000 16 H 2.691140 4.869423 5.896263 1.107392 1.747944 17 C 4.610188 5.366018 4.709685 2.662309 3.212961 18 H 5.196090 5.931246 5.166592 3.212960 3.416363 19 H 5.430483 5.896266 4.869424 3.615909 4.273134 16 17 18 19 16 H 0.000000 17 C 3.615909 0.000000 18 H 4.273133 1.108016 0.000000 19 H 4.450453 1.107392 1.747944 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5021112 0.6967004 0.6202329 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1500656148 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_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) = -0.978139268063E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.54D-04 Max=8.66D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.74D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.35D-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 16 0.000527760 0.000000024 0.000162814 2 8 0.002122996 0.000000007 -0.000137450 3 8 -0.000836973 -0.000000123 -0.001470002 4 6 -0.000226145 -0.000031149 -0.000125684 5 6 -0.000131468 0.000002667 0.000623843 6 6 -0.000131464 -0.000002562 0.000623856 7 6 -0.000226136 0.000031117 -0.000125623 8 6 -0.000328028 -0.000011327 -0.000960263 9 6 -0.000328038 0.000011149 -0.000960309 10 1 -0.000018450 -0.000002676 -0.000011565 11 1 -0.000018449 0.000002673 -0.000011556 12 1 -0.000023890 0.000003798 -0.000139048 13 1 -0.000023889 -0.000003823 -0.000139055 14 6 -0.000136292 -0.000093458 0.001071577 15 1 -0.000022133 -0.000066440 0.000128453 16 1 -0.000020484 0.000044902 0.000134979 17 6 -0.000136299 0.000093641 0.001071594 18 1 -0.000022136 0.000066464 0.000128448 19 1 -0.000020483 -0.000044883 0.000134991 ------------------------------------------------------------------- Cartesian Forces: Max 0.002122996 RMS 0.000480810 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 = 0.007742900 at pt 48 Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 13.91538 # 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 16 0 1.718131 0.000064 0.147356 2 8 0 1.850710 0.000191 1.586484 3 8 0 2.913789 0.000030 -0.664929 4 6 0 -1.910733 1.411065 -0.133486 5 6 0 -0.716710 0.711092 -0.273975 6 6 0 -0.716668 -0.711181 -0.273856 7 6 0 -1.910650 -1.411201 -0.133253 8 6 0 -3.108760 -0.697594 0.025760 9 6 0 -3.108801 0.697412 0.025645 10 1 0 -1.917231 2.499328 -0.130836 11 1 0 -1.917083 -2.499465 -0.130423 12 1 0 -4.043345 -1.242108 0.156173 13 1 0 -4.043419 1.241893 0.155969 14 6 0 0.638815 -1.332084 -0.343096 15 1 0 0.867133 -1.717479 -1.356650 16 1 0 0.726337 -2.221302 0.311288 17 6 0 0.638736 1.332064 -0.343322 18 1 0 0.867029 1.717299 -1.356942 19 1 0 0.726206 2.221399 0.310910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445222 0.000000 3 O 1.445477 2.489779 0.000000 4 C 3.903646 4.370048 5.054648 0.000000 5 C 2.571290 3.249360 3.720078 1.391183 0.000000 6 C 2.571291 3.249361 3.720078 2.439144 1.422273 7 C 3.903647 4.370052 5.054648 2.822266 2.439144 8 C 4.878564 5.245866 6.102035 2.430446 2.792156 9 C 4.878564 5.245864 6.102035 1.403563 2.410821 10 H 4.420359 4.836555 5.465392 1.088286 2.158594 11 H 4.420361 4.836560 5.465391 3.910536 3.430624 12 H 5.893868 6.191041 7.114691 3.416323 3.881561 13 H 5.893867 6.191038 7.114692 2.158877 3.396114 14 C 1.783279 2.639494 2.655864 3.750866 2.452916 15 H 2.436429 3.546809 2.759912 4.358951 3.094948 16 H 2.438236 2.797386 3.266843 4.510660 3.320219 17 C 1.783279 2.639493 2.655864 2.559309 1.492531 18 H 2.436429 3.546808 2.759914 3.050670 2.166449 19 H 2.438236 2.797386 3.266843 2.794204 2.169130 6 7 8 9 10 6 C 0.000000 7 C 1.391183 0.000000 8 C 2.410821 1.403563 0.000000 9 C 2.792156 2.430446 1.395006 0.000000 10 H 3.430624 3.910536 3.415344 2.165924 0.000000 11 H 2.158594 1.088286 2.165924 3.415344 4.998794 12 H 3.396114 2.158877 1.089474 2.156884 4.312897 13 H 3.881561 3.416323 2.156884 1.089474 2.486780 14 C 1.492531 2.559309 3.818763 4.277786 4.610656 15 H 2.166449 3.050669 4.331160 4.852885 5.199689 16 H 2.169130 2.794204 4.136566 4.827916 5.428469 17 C 2.452916 3.750867 4.277786 3.818763 2.817911 18 H 3.094946 4.358948 4.852883 4.331159 3.141180 19 H 3.320220 4.510662 4.827918 4.136567 2.694465 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 4.312897 2.484000 0.000000 14 C 2.817911 4.709564 5.366352 0.000000 15 H 3.141177 5.160175 5.929537 1.108129 0.000000 16 H 2.694467 4.871627 5.896475 1.107514 1.748050 17 C 4.610656 5.366352 4.709564 2.664148 3.221601 18 H 5.199686 5.929535 5.160175 3.221600 3.434778 19 H 5.428472 5.896477 4.871628 3.614222 4.279646 16 17 18 19 16 H 0.000000 17 C 3.614222 0.000000 18 H 4.279646 1.108129 0.000000 19 H 4.442701 1.107514 1.748050 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5037955 0.6954667 0.6190364 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0799341451 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_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) = -0.980580647181E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.55D-04 Max=8.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.73D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.32D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.64D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.46D-09 Max=3.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000494668 0.000000023 0.000157306 2 8 0.002034444 0.000000009 -0.000153735 3 8 -0.000831506 -0.000000120 -0.001402159 4 6 -0.000211436 -0.000030430 -0.000122707 5 6 -0.000125850 0.000003136 0.000596633 6 6 -0.000125846 -0.000003037 0.000596644 7 6 -0.000211429 0.000030400 -0.000122656 8 6 -0.000302194 -0.000011217 -0.000921669 9 6 -0.000302203 0.000011046 -0.000921708 10 1 -0.000017221 -0.000002619 -0.000011265 11 1 -0.000017220 0.000002616 -0.000011258 12 1 -0.000021049 0.000003767 -0.000133252 13 1 -0.000021049 -0.000003791 -0.000133258 14 6 -0.000130100 -0.000089158 0.001035883 15 1 -0.000021107 -0.000063692 0.000125808 16 1 -0.000019843 0.000045015 0.000129841 17 6 -0.000130107 0.000089333 0.001035896 18 1 -0.000021110 0.000063715 0.000125803 19 1 -0.000019842 -0.000044997 0.000129852 ------------------------------------------------------------------- Cartesian Forces: Max 0.002034444 RMS 0.000461668 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 = 0.008143837 at pt 48 Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 14.15960 # 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 16 0 1.719983 0.000064 0.147942 2 8 0 1.867509 0.000191 1.585637 3 8 0 2.907236 0.000029 -0.676748 4 6 0 -1.912970 1.410945 -0.134857 5 6 0 -0.717904 0.711011 -0.267442 6 6 0 -0.717862 -0.711099 -0.267323 7 6 0 -1.912887 -1.411082 -0.134623 8 6 0 -3.112143 -0.697612 0.015649 9 6 0 -3.112184 0.697428 0.015534 10 1 0 -1.919430 2.499217 -0.132330 11 1 0 -1.919282 -2.499354 -0.131915 12 1 0 -4.047678 -1.242139 0.138988 13 1 0 -4.047751 1.241921 0.138784 14 6 0 0.637290 -1.332991 -0.331666 15 1 0 0.864793 -1.726737 -1.342310 16 1 0 0.723828 -2.217296 0.329673 17 6 0 0.637211 1.332973 -0.331892 18 1 0 0.864689 1.726560 -1.342603 19 1 0 0.723697 2.217396 0.329296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445245 0.000000 3 O 1.445574 2.489864 0.000000 4 C 3.907546 4.386611 5.051606 0.000000 5 C 2.573186 3.259375 3.716810 1.391283 0.000000 6 C 2.573186 3.259376 3.716809 2.439038 1.422111 7 C 3.907546 4.386613 5.051606 2.822027 2.439038 8 C 4.884024 5.267706 6.099102 2.430366 2.792264 9 C 4.884024 5.267704 6.099102 1.403509 2.410982 10 H 4.423759 4.851541 5.462512 1.088294 2.158610 11 H 4.423761 4.851545 5.462512 3.910305 3.430470 12 H 5.899920 6.214950 7.111908 3.416259 3.881672 13 H 5.899920 6.214948 7.111908 2.158874 3.396287 14 C 1.783054 2.639481 2.654935 3.751233 2.453289 15 H 2.435988 3.544093 2.756132 4.361073 3.098853 16 H 2.437629 2.793331 3.270579 4.509172 3.318151 17 C 1.783054 2.639481 2.654935 2.558970 1.492424 18 H 2.435988 3.544092 2.756133 3.045268 2.166083 19 H 2.437629 2.793331 3.270579 2.796035 2.168756 6 7 8 9 10 6 C 0.000000 7 C 1.391283 0.000000 8 C 2.410982 1.403509 0.000000 9 C 2.792264 2.430366 1.395040 0.000000 10 H 3.430470 3.910305 3.415286 2.165865 0.000000 11 H 2.158610 1.088294 2.165865 3.415286 4.998571 12 H 3.396287 2.158874 1.089472 2.156922 4.312864 13 H 3.881672 3.416259 2.156922 1.089472 2.486775 14 C 1.492424 2.558970 3.818715 4.278050 4.611115 15 H 2.166083 3.045267 4.326566 4.851461 5.203330 16 H 2.168756 2.796036 4.137962 4.827970 5.426395 17 C 2.453289 3.751233 4.278050 3.818715 2.817155 18 H 3.098852 4.361071 4.851459 4.326566 3.132584 19 H 3.318151 4.509173 4.827971 4.137962 2.697896 11 12 13 14 15 11 H 0.000000 12 H 2.486775 0.000000 13 H 4.312865 2.484060 0.000000 14 C 2.817155 4.709426 5.366667 0.000000 15 H 3.132582 5.153781 5.927872 1.108240 0.000000 16 H 2.697897 4.873865 5.896659 1.107634 1.748155 17 C 4.611115 5.366667 4.709427 2.665965 3.230257 18 H 5.203327 5.927870 5.153781 3.230257 3.453296 19 H 5.426397 5.896661 4.873865 3.612421 4.286065 16 17 18 19 16 H 0.000000 17 C 3.612421 0.000000 18 H 4.286065 1.108240 0.000000 19 H 4.434692 1.107634 1.748155 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5054067 0.6942718 0.6178776 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0119111214 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_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) = -0.982925553066E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.56D-04 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.72D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.29D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.64D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 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 16 0.000463066 0.000000023 0.000151775 2 8 0.001947481 0.000000012 -0.000168722 3 8 -0.000824524 -0.000000118 -0.001335807 4 6 -0.000197301 -0.000029727 -0.000119614 5 6 -0.000120316 0.000003601 0.000570154 6 6 -0.000120313 -0.000003506 0.000570164 7 6 -0.000197297 0.000029697 -0.000119572 8 6 -0.000277635 -0.000011104 -0.000883842 9 6 -0.000277642 0.000010941 -0.000883875 10 1 -0.000016043 -0.000002563 -0.000010956 11 1 -0.000016042 0.000002560 -0.000010950 12 1 -0.000018362 0.000003737 -0.000127586 13 1 -0.000018361 -0.000003760 -0.000127591 14 6 -0.000124024 -0.000084899 0.001000375 15 1 -0.000020128 -0.000060928 0.000123131 16 1 -0.000019200 0.000045079 0.000124697 17 6 -0.000124031 0.000085067 0.001000385 18 1 -0.000020131 0.000060950 0.000123125 19 1 -0.000019198 -0.000045062 0.000124708 ------------------------------------------------------------------- Cartesian Forces: Max 0.001947481 RMS 0.000442922 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 = 0.008570298 at pt 48 Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 14.40382 # 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 16 0 1.721776 0.000064 0.148529 2 8 0 1.884263 0.000191 1.584635 3 8 0 2.900478 0.000028 -0.688498 4 6 0 -1.915141 1.410828 -0.136249 5 6 0 -0.719087 0.710932 -0.260937 6 6 0 -0.719045 -0.711019 -0.260818 7 6 0 -1.915057 -1.410965 -0.136014 8 6 0 -3.115390 -0.697630 0.005550 9 6 0 -3.115431 0.697445 0.005434 10 1 0 -1.921561 2.499108 -0.133842 11 1 0 -1.921412 -2.499245 -0.133427 12 1 0 -4.051816 -1.242170 0.121847 13 1 0 -4.051890 1.241948 0.121641 14 6 0 0.635771 -1.333886 -0.320169 15 1 0 0.862498 -1.736042 -1.327791 16 1 0 0.721305 -2.213160 0.348169 17 6 0 0.635692 1.333870 -0.320395 18 1 0 0.862394 1.735868 -1.328085 19 1 0 0.721174 2.213262 0.347793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445270 0.000000 3 O 1.445666 2.489945 0.000000 4 C 3.911332 4.403046 5.048319 0.000000 5 C 2.575036 3.269362 3.713414 1.391383 0.000000 6 C 2.575036 3.269363 3.713414 2.438934 1.421951 7 C 3.911333 4.403048 5.048318 2.821793 2.438934 8 C 4.889314 5.289328 6.095825 2.430287 2.792369 9 C 4.889313 5.289327 6.095825 1.403455 2.411140 10 H 4.427060 4.866421 5.459405 1.088302 2.158627 11 H 4.427061 4.866424 5.459404 3.910079 3.430318 12 H 5.905779 6.238610 7.108734 3.416195 3.881779 13 H 5.905778 6.238608 7.108735 2.158871 3.396457 14 C 1.782836 2.639465 2.654032 3.751591 2.453656 15 H 2.435557 3.541290 2.752452 4.363238 3.102784 16 H 2.437039 2.789308 3.274396 4.507638 3.316030 17 C 1.782836 2.639464 2.654032 2.558629 1.492318 18 H 2.435557 3.541289 2.752453 3.039873 2.165729 19 H 2.437038 2.789308 3.274396 2.797920 2.168387 6 7 8 9 10 6 C 0.000000 7 C 1.391383 0.000000 8 C 2.411140 1.403455 0.000000 9 C 2.792369 2.430287 1.395074 0.000000 10 H 3.430318 3.910079 3.415229 2.165806 0.000000 11 H 2.158627 1.088302 2.165806 3.415229 4.998354 12 H 3.396457 2.158871 1.089470 2.156959 4.312833 13 H 3.881779 3.416195 2.156959 1.089470 2.486770 14 C 1.492318 2.558629 3.818655 4.278299 4.611563 15 H 2.165729 3.039872 4.322001 4.850079 5.207014 16 H 2.168387 2.797920 4.139378 4.828005 5.424255 17 C 2.453656 3.751591 4.278299 3.818655 2.816403 18 H 3.102783 4.363236 4.850078 4.322000 3.123965 19 H 3.316031 4.507639 4.828006 4.139378 2.701431 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 4.312833 2.484118 0.000000 14 C 2.816403 4.709275 5.366963 0.000000 15 H 3.123963 5.147412 5.926254 1.108348 0.000000 16 H 2.701432 4.876139 5.896819 1.107752 1.748261 17 C 4.611563 5.366963 4.709275 2.667755 3.238926 18 H 5.207011 5.926253 5.147412 3.238925 3.471909 19 H 5.424257 5.896821 4.876139 3.610502 4.292383 16 17 18 19 16 H 0.000000 17 C 3.610502 0.000000 18 H 4.292383 1.108348 0.000000 19 H 4.426422 1.107752 1.748261 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5069466 0.6931154 0.6167564 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9460007223 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_IRC.chk" B after Tr= -0.000240 0.000000 0.000328 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) = -0.985175857970E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-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 16 0.000432923 0.000000022 0.000146217 2 8 0.001862142 0.000000013 -0.000182363 3 8 -0.000816065 -0.000000115 -0.001270971 4 6 -0.000183729 -0.000029040 -0.000116419 5 6 -0.000114874 0.000004053 0.000544400 6 6 -0.000114871 -0.000003964 0.000544407 7 6 -0.000183726 0.000029011 -0.000116384 8 6 -0.000254319 -0.000010982 -0.000846783 9 6 -0.000254325 0.000010826 -0.000846811 10 1 -0.000014916 -0.000002505 -0.000010637 11 1 -0.000014915 0.000002502 -0.000010631 12 1 -0.000015824 0.000003707 -0.000122048 13 1 -0.000015824 -0.000003729 -0.000122052 14 6 -0.000118090 -0.000080733 0.000965070 15 1 -0.000019193 -0.000058140 0.000120395 16 1 -0.000018552 0.000045094 0.000119566 17 6 -0.000118096 0.000080895 0.000965077 18 1 -0.000019195 0.000058161 0.000120390 19 1 -0.000018551 -0.000045077 0.000119576 ------------------------------------------------------------------- Cartesian Forces: Max 0.001862142 RMS 0.000424568 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 = 0.009021556 at pt 48 Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 14.64804 # 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 16 0 1.723509 0.000064 0.149117 2 8 0 1.900971 0.000191 1.583478 3 8 0 2.893514 0.000027 -0.700175 4 6 0 -1.917245 1.410713 -0.137660 5 6 0 -0.720258 0.710854 -0.254462 6 6 0 -0.720216 -0.710940 -0.254343 7 6 0 -1.917161 -1.410851 -0.137425 8 6 0 -3.118499 -0.697648 -0.004538 9 6 0 -3.118541 0.697461 -0.004653 10 1 0 -1.923623 2.499002 -0.135373 11 1 0 -1.923474 -2.499139 -0.134957 12 1 0 -4.055762 -1.242199 0.104747 13 1 0 -4.055835 1.241975 0.104541 14 6 0 0.634258 -1.334767 -0.308608 15 1 0 0.860247 -1.745389 -1.313093 16 1 0 0.718770 -2.208891 0.366770 17 6 0 0.634179 1.334752 -0.308834 18 1 0 0.860142 1.745217 -1.313388 19 1 0 0.718639 2.208997 0.366396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445297 0.000000 3 O 1.445755 2.490022 0.000000 4 C 3.915005 4.419351 5.044786 0.000000 5 C 2.576839 3.279315 3.709890 1.391482 0.000000 6 C 2.576839 3.279316 3.709890 2.438833 1.421793 7 C 3.915005 4.419353 5.044785 2.821564 2.438833 8 C 4.894432 5.310731 6.092206 2.430210 2.792472 9 C 4.894431 5.310730 6.092206 1.403400 2.411295 10 H 4.430259 4.881191 5.456069 1.088309 2.158643 11 H 4.430260 4.881194 5.456068 3.909858 3.430170 12 H 5.911443 6.262016 7.105171 3.416133 3.881885 13 H 5.911443 6.262015 7.105172 2.158866 3.396623 14 C 1.782625 2.639444 2.653156 3.751940 2.454019 15 H 2.435135 3.538400 2.748876 4.365442 3.106738 16 H 2.436464 2.785322 3.278293 4.506059 3.313856 17 C 1.782625 2.639443 2.653156 2.558287 1.492215 18 H 2.435135 3.538400 2.748877 3.034486 2.165386 19 H 2.436464 2.785322 3.278293 2.799859 2.168023 6 7 8 9 10 6 C 0.000000 7 C 1.391482 0.000000 8 C 2.411295 1.403400 0.000000 9 C 2.792472 2.430210 1.395109 0.000000 10 H 3.430170 3.909858 3.415174 2.165748 0.000000 11 H 2.158643 1.088309 2.165748 3.415174 4.998141 12 H 3.396623 2.158866 1.089468 2.156996 4.312802 13 H 3.881885 3.416133 2.156996 1.089468 2.486766 14 C 1.492215 2.558287 3.818582 4.278532 4.612000 15 H 2.165387 3.034486 4.317465 4.848740 5.210739 16 H 2.168023 2.799860 4.140817 4.828022 5.422052 17 C 2.454019 3.751940 4.278532 3.818582 2.815655 18 H 3.106737 4.365440 4.848739 4.317464 3.115326 19 H 3.313857 4.506060 4.828023 4.140817 2.705074 11 12 13 14 15 11 H 0.000000 12 H 2.486766 0.000000 13 H 4.312802 2.484174 0.000000 14 C 2.815655 4.709110 5.367240 0.000000 15 H 3.115325 5.141071 5.924685 1.108454 0.000000 16 H 2.705075 4.878453 5.896957 1.107869 1.748368 17 C 4.612000 5.367240 4.709110 2.669519 3.247601 18 H 5.210737 5.924683 5.141071 3.247600 3.490606 19 H 5.422053 5.896958 4.878453 3.608463 4.298593 16 17 18 19 16 H 0.000000 17 C 3.608463 0.000000 18 H 4.298592 1.108454 0.000000 19 H 4.417888 1.107869 1.748368 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5084166 0.6919975 0.6156725 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8821993329 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_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) = -0.987333411788E-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=4.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.58D-04 Max=9.02D-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=3.93D-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 16 0.000404192 0.000000022 0.000140685 2 8 0.001778414 0.000000014 -0.000194802 3 8 -0.000806225 -0.000000112 -0.001207622 4 6 -0.000170723 -0.000028370 -0.000113121 5 6 -0.000109538 0.000004521 0.000519342 6 6 -0.000109535 -0.000004436 0.000519349 7 6 -0.000170721 0.000028343 -0.000113092 8 6 -0.000232210 -0.000010858 -0.000810478 9 6 -0.000232215 0.000010709 -0.000810501 10 1 -0.000013836 -0.000002453 -0.000010312 11 1 -0.000013836 0.000002450 -0.000010307 12 1 -0.000013430 0.000003677 -0.000116639 13 1 -0.000013430 -0.000003698 -0.000116643 14 6 -0.000112242 -0.000076576 0.000929986 15 1 -0.000018301 -0.000055355 0.000117653 16 1 -0.000017906 0.000045058 0.000114427 17 6 -0.000112248 0.000076731 0.000929990 18 1 -0.000018304 0.000055376 0.000117647 19 1 -0.000017905 -0.000045041 0.000114436 ------------------------------------------------------------------- Cartesian Forces: Max 0.001778414 RMS 0.000406597 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 = 0.009513650 at pt 48 Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 14.89226 # 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 16 0 1.725184 0.000064 0.149705 2 8 0 1.917630 0.000191 1.582163 3 8 0 2.886347 0.000026 -0.711777 4 6 0 -1.919280 1.410602 -0.139089 5 6 0 -0.721417 0.710777 -0.248015 6 6 0 -0.721374 -0.710862 -0.247896 7 6 0 -1.919196 -1.410740 -0.138854 8 6 0 -3.121473 -0.697666 -0.014612 9 6 0 -3.121515 0.697478 -0.014728 10 1 0 -1.925616 2.498897 -0.136921 11 1 0 -1.925467 -2.499035 -0.136505 12 1 0 -4.059515 -1.242228 0.087689 13 1 0 -4.059589 1.242001 0.087483 14 6 0 0.632751 -1.335632 -0.296984 15 1 0 0.858038 -1.754774 -1.298216 16 1 0 0.716224 -2.204489 0.385472 17 6 0 0.632672 1.335620 -0.297210 18 1 0 0.857933 1.754605 -1.298513 19 1 0 0.716093 2.204597 0.385099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445327 0.000000 3 O 1.445839 2.490095 0.000000 4 C 3.918563 4.435521 5.041007 0.000000 5 C 2.578594 3.289232 3.706238 1.391581 0.000000 6 C 2.578595 3.289233 3.706238 2.438734 1.421639 7 C 3.918564 4.435522 5.041006 2.821341 2.438734 8 C 4.899379 5.331909 6.088244 2.430135 2.792572 9 C 4.899379 5.331908 6.088244 1.403346 2.411446 10 H 4.433358 4.895847 5.452505 1.088316 2.158660 11 H 4.433359 4.895850 5.452504 3.909643 3.430024 12 H 5.916915 6.285166 7.101221 3.416071 3.881987 13 H 5.916914 6.285165 7.101221 2.158861 3.396785 14 C 1.782421 2.639419 2.652306 3.752279 2.454375 15 H 2.434723 3.535424 2.745408 4.367685 3.110714 16 H 2.435907 2.781377 3.282267 4.504434 3.311630 17 C 1.782421 2.639418 2.652306 2.557945 1.492114 18 H 2.434723 3.535423 2.745409 3.029111 2.165056 19 H 2.435907 2.781377 3.282267 2.801856 2.167664 6 7 8 9 10 6 C 0.000000 7 C 1.391581 0.000000 8 C 2.411446 1.403346 0.000000 9 C 2.792572 2.430135 1.395144 0.000000 10 H 3.430024 3.909643 3.415121 2.165691 0.000000 11 H 2.158660 1.088316 2.165691 3.415121 4.997933 12 H 3.396785 2.158861 1.089466 2.157033 4.312771 13 H 3.881987 3.416071 2.157033 1.089466 2.486762 14 C 1.492114 2.557945 3.818499 4.278752 4.612427 15 H 2.165056 3.029111 4.312960 4.847445 5.214504 16 H 2.167664 2.801856 4.142282 4.828024 5.419784 17 C 2.454375 3.752279 4.278752 3.818499 2.814915 18 H 3.110713 4.367684 4.847444 4.312960 3.106672 19 H 3.311631 4.504435 4.828024 4.142283 2.708827 11 12 13 14 15 11 H 0.000000 12 H 2.486762 0.000000 13 H 4.312771 2.484229 0.000000 14 C 2.814915 4.708934 5.367500 0.000000 15 H 3.106671 5.134760 5.923164 1.108557 0.000000 16 H 2.708828 4.880810 5.897074 1.107983 1.748474 17 C 4.612427 5.367501 4.708934 2.671252 3.256276 18 H 5.214503 5.923163 5.134761 3.256276 3.509379 19 H 5.419785 5.897075 4.880810 3.606301 4.304686 16 17 18 19 16 H 0.000000 17 C 3.606301 0.000000 18 H 4.304685 1.108557 0.000000 19 H 4.409087 1.107983 1.748474 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5098186 0.6909179 0.6146259 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8205105553 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_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) = -0.989400032304E-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=3.69D-05 Max=3.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.22D-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 16 0.000376836 0.000000021 0.000135169 2 8 0.001696326 0.000000015 -0.000205994 3 8 -0.000795029 -0.000000109 -0.001145777 4 6 -0.000158268 -0.000027718 -0.000109733 5 6 -0.000104305 0.000004977 0.000494973 6 6 -0.000104303 -0.000004897 0.000494979 7 6 -0.000158267 0.000027691 -0.000109711 8 6 -0.000211274 -0.000010730 -0.000774925 9 6 -0.000211278 0.000010588 -0.000774945 10 1 -0.000012804 -0.000002401 -0.000009979 11 1 -0.000012804 0.000002398 -0.000009976 12 1 -0.000011175 0.000003648 -0.000111356 13 1 -0.000011174 -0.000003668 -0.000111359 14 6 -0.000106526 -0.000072490 0.000895136 15 1 -0.000017453 -0.000052564 0.000114883 16 1 -0.000017259 0.000044972 0.000109295 17 6 -0.000106531 0.000072638 0.000895138 18 1 -0.000017455 0.000052583 0.000114877 19 1 -0.000017257 -0.000044956 0.000109305 ------------------------------------------------------------------- Cartesian Forces: Max 0.001696326 RMS 0.000389007 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 = 0.010042554 at pt 48 Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 15.13648 # 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 16 0 1.726800 0.000064 0.150294 2 8 0 1.934235 0.000191 1.580691 3 8 0 2.878977 0.000025 -0.723303 4 6 0 -1.921247 1.410492 -0.140537 5 6 0 -0.722561 0.710702 -0.241596 6 6 0 -0.722519 -0.710785 -0.241476 7 6 0 -1.921163 -1.410631 -0.140301 8 6 0 -3.124311 -0.697685 -0.024674 9 6 0 -3.124352 0.697494 -0.024791 10 1 0 -1.927539 2.498796 -0.138486 11 1 0 -1.927390 -2.498934 -0.138069 12 1 0 -4.063077 -1.242256 0.070673 13 1 0 -4.063151 1.242025 0.070466 14 6 0 0.631251 -1.336482 -0.285299 15 1 0 0.855872 -1.764192 -1.283162 16 1 0 0.713668 -2.199952 0.404269 17 6 0 0.631172 1.336471 -0.285524 18 1 0 0.855766 1.764026 -1.283460 19 1 0 0.713537 2.200063 0.403897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445359 0.000000 3 O 1.445920 2.490165 0.000000 4 C 3.922006 4.451552 5.036981 0.000000 5 C 2.580301 3.299109 3.702456 1.391678 0.000000 6 C 2.580301 3.299109 3.702456 2.438638 1.421487 7 C 3.922007 4.451553 5.036981 2.821123 2.438638 8 C 4.904155 5.352860 6.083941 2.430061 2.792670 9 C 4.904155 5.352860 6.083941 1.403291 2.411592 10 H 4.436355 4.910386 5.448712 1.088324 2.158677 11 H 4.436356 4.910388 5.448712 3.909432 3.429882 12 H 5.922193 6.308057 7.096885 3.416009 3.882087 13 H 5.922193 6.308056 7.096885 2.158855 3.396944 14 C 1.782224 2.639390 2.651484 3.752608 2.454726 15 H 2.434320 3.532360 2.742053 4.369966 3.114709 16 H 2.435367 2.777478 3.286317 4.502766 3.309350 17 C 1.782224 2.639389 2.651484 2.557605 1.492016 18 H 2.434320 3.532360 2.742053 3.023750 2.164738 19 H 2.435367 2.777478 3.286317 2.803911 2.167311 6 7 8 9 10 6 C 0.000000 7 C 1.391678 0.000000 8 C 2.411592 1.403291 0.000000 9 C 2.792670 2.430061 1.395179 0.000000 10 H 3.429882 3.909432 3.415070 2.165635 0.000000 11 H 2.158677 1.088324 2.165635 3.415070 4.997730 12 H 3.396944 2.158855 1.089464 2.157069 4.312741 13 H 3.882087 3.416009 2.157069 1.089464 2.486759 14 C 1.492016 2.557605 3.818407 4.278958 4.612843 15 H 2.164738 3.023749 4.308490 4.846192 5.218307 16 H 2.167311 2.803911 4.143776 4.828010 5.417452 17 C 2.454726 3.752608 4.278958 3.818407 2.814182 18 H 3.114708 4.369965 4.846192 4.308489 3.098006 19 H 3.309351 4.502766 4.828011 4.143776 2.712693 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 4.312741 2.484281 0.000000 14 C 2.814182 4.708749 5.367744 0.000000 15 H 3.098005 5.128484 5.921692 1.108658 0.000000 16 H 2.712694 4.883212 5.897171 1.108096 1.748580 17 C 4.612843 5.367745 4.708749 2.672953 3.264947 18 H 5.218305 5.921691 5.128484 3.264947 3.528217 19 H 5.417453 5.897172 4.883212 3.604013 4.310655 16 17 18 19 16 H 0.000000 17 C 3.604013 0.000000 18 H 4.310654 1.108658 0.000000 19 H 4.400015 1.108096 1.748580 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5111542 0.6898766 0.6136163 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7609350542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_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) = -0.991377526906E-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=4.08D-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 16 0.000350832 0.000000020 0.000129690 2 8 0.001615882 0.000000015 -0.000215968 3 8 -0.000782539 -0.000000106 -0.001085432 4 6 -0.000146358 -0.000027083 -0.000106265 5 6 -0.000099187 0.000005428 0.000471278 6 6 -0.000099186 -0.000005352 0.000471283 7 6 -0.000146358 0.000027058 -0.000106248 8 6 -0.000191477 -0.000010598 -0.000740118 9 6 -0.000191481 0.000010463 -0.000740134 10 1 -0.000011819 -0.000002350 -0.000009641 11 1 -0.000011819 0.000002348 -0.000009638 12 1 -0.000009053 0.000003620 -0.000106197 13 1 -0.000009053 -0.000003639 -0.000106198 14 6 -0.000100933 -0.000068478 0.000860533 15 1 -0.000016645 -0.000049770 0.000112082 16 1 -0.000016612 0.000044833 0.000104178 17 6 -0.000100938 0.000068620 0.000860533 18 1 -0.000016648 0.000049789 0.000112077 19 1 -0.000016610 -0.000044818 0.000104187 ------------------------------------------------------------------- Cartesian Forces: Max 0.001615882 RMS 0.000371791 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 = 0.010611817 at pt 48 Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 15.38070 # 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 16 0 1.728356 0.000064 0.150883 2 8 0 1.950784 0.000192 1.579060 3 8 0 2.871404 0.000023 -0.734750 4 6 0 -1.923144 1.410386 -0.142001 5 6 0 -0.723692 0.710628 -0.235203 6 6 0 -0.723650 -0.710711 -0.235084 7 6 0 -1.923060 -1.410525 -0.141766 8 6 0 -3.127013 -0.697703 -0.034723 9 6 0 -3.127054 0.697511 -0.034840 10 1 0 -1.929392 2.498697 -0.140067 11 1 0 -1.929243 -2.498836 -0.139649 12 1 0 -4.066450 -1.242283 0.053699 13 1 0 -4.066524 1.242049 0.053492 14 6 0 0.629758 -1.337314 -0.273553 15 1 0 0.853747 -1.773638 -1.267932 16 1 0 0.711102 -2.195278 0.423155 17 6 0 0.629678 1.337305 -0.273779 18 1 0 0.853641 1.773475 -1.268232 19 1 0 0.710972 2.195392 0.422784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445393 0.000000 3 O 1.445996 2.490232 0.000000 4 C 3.925334 4.467441 5.032710 0.000000 5 C 2.581958 3.308942 3.698543 1.391774 0.000000 6 C 2.581958 3.308942 3.698543 2.438545 1.421339 7 C 3.925334 4.467442 5.032710 2.820911 2.438545 8 C 4.908761 5.373581 6.079298 2.429989 2.792765 9 C 4.908761 5.373581 6.079298 1.403237 2.411735 10 H 4.439250 4.924804 5.444691 1.088330 2.158693 11 H 4.439251 4.924806 5.444691 3.909227 3.429744 12 H 5.927280 6.330685 7.092164 3.415949 3.882184 13 H 5.927280 6.330684 7.092164 2.158849 3.397098 14 C 1.782034 2.639357 2.650689 3.752928 2.455069 15 H 2.433927 3.529210 2.738814 4.372283 3.118721 16 H 2.434844 2.773629 3.290440 4.501053 3.307017 17 C 1.782034 2.639357 2.650689 2.557266 1.491920 18 H 2.433927 3.529210 2.738814 3.018404 2.164433 19 H 2.434844 2.773628 3.290440 2.806027 2.166964 6 7 8 9 10 6 C 0.000000 7 C 1.391774 0.000000 8 C 2.411735 1.403237 0.000000 9 C 2.792765 2.429989 1.395214 0.000000 10 H 3.429744 3.909227 3.415021 2.165580 0.000000 11 H 2.158693 1.088330 2.165580 3.415021 4.997533 12 H 3.397098 2.158849 1.089462 2.157105 4.312712 13 H 3.882184 3.415949 2.157105 1.089462 2.486757 14 C 1.491920 2.557266 3.818307 4.279151 4.613247 15 H 2.164433 3.018404 4.304054 4.844984 5.222144 16 H 2.166964 2.806027 4.145300 4.827984 5.415056 17 C 2.455069 3.752928 4.279151 3.818307 2.813459 18 H 3.118720 4.372282 4.844983 4.304054 3.089332 19 H 3.307017 4.501053 4.827985 4.145300 2.716674 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 4.312712 2.484332 0.000000 14 C 2.813459 4.708555 5.367973 0.000000 15 H 3.089331 5.122244 5.920269 1.108756 0.000000 16 H 2.716675 4.885663 5.897252 1.108207 1.748686 17 C 4.613247 5.367973 4.708555 2.674619 3.273609 18 H 5.222143 5.920269 5.122244 3.273608 3.547113 19 H 5.415057 5.897253 4.885663 3.601596 4.316493 16 17 18 19 16 H 0.000000 17 C 3.601596 0.000000 18 H 4.316492 1.108756 0.000000 19 H 4.390671 1.108207 1.748686 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5124251 0.6888733 0.6126437 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7034730026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_IRC.chk" B after Tr= -0.000215 0.000000 0.000354 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.993267663653E-01 A.U. after 12 cycles NFock= 11 Conv=0.99D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.60D-04 Max=9.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.66D-05 Max=3.84D-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=1.42D-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 16 0.000326146 0.000000017 0.000124248 2 8 0.001537086 0.000000021 -0.000224760 3 8 -0.000768820 -0.000000106 -0.001026566 4 6 -0.000134967 -0.000026468 -0.000102723 5 6 -0.000094198 0.000005895 0.000448241 6 6 -0.000094197 -0.000005823 0.000448246 7 6 -0.000134968 0.000026443 -0.000102719 8 6 -0.000172797 -0.000010443 -0.000706045 9 6 -0.000172798 0.000010314 -0.000706050 10 1 -0.000010881 -0.000002301 -0.000009296 11 1 -0.000010881 0.000002299 -0.000009298 12 1 -0.000007061 0.000003593 -0.000101161 13 1 -0.000007060 -0.000003611 -0.000101160 14 6 -0.000095457 -0.000064537 0.000826192 15 1 -0.000015877 -0.000046981 0.000109255 16 1 -0.000015965 0.000044642 0.000099077 17 6 -0.000095461 0.000064672 0.000826188 18 1 -0.000015881 0.000046996 0.000109247 19 1 -0.000015962 -0.000044626 0.000099084 ------------------------------------------------------------------- Cartesian Forces: Max 0.001537086 RMS 0.000354943 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 = 0.011227080 at pt 48 Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 15.62491 # 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 16 0 1.729854 0.000064 0.151472 2 8 0 1.967274 0.000192 1.577270 3 8 0 2.863631 0.000022 -0.746115 4 6 0 -1.924972 1.410283 -0.143483 5 6 0 -0.724808 0.710556 -0.228838 6 6 0 -0.724766 -0.710638 -0.228718 7 6 0 -1.924888 -1.410422 -0.143247 8 6 0 -3.129579 -0.697721 -0.044759 9 6 0 -3.129621 0.697527 -0.044875 10 1 0 -1.931175 2.498601 -0.141662 11 1 0 -1.931026 -2.498740 -0.141244 12 1 0 -4.069634 -1.242308 0.036766 13 1 0 -4.069707 1.242072 0.036559 14 6 0 0.628272 -1.338127 -0.261750 15 1 0 0.851662 -1.783108 -1.252526 16 1 0 0.708529 -2.190467 0.442125 17 6 0 0.628192 1.338121 -0.261975 18 1 0 0.851555 1.782947 -1.252827 19 1 0 0.708399 2.190584 0.441755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445430 0.000000 3 O 1.446068 2.490295 0.000000 4 C 3.928545 4.483183 5.028192 0.000000 5 C 2.583563 3.318727 3.694500 1.391868 0.000000 6 C 2.583563 3.318728 3.694499 2.438455 1.421194 7 C 3.928545 4.483184 5.028192 2.820705 2.438455 8 C 4.913196 5.394069 6.074316 2.429919 2.792858 9 C 4.913196 5.394068 6.074316 1.403183 2.411874 10 H 4.442042 4.939097 5.440443 1.088337 2.158709 11 H 4.442043 4.939099 5.440442 3.909028 3.429609 12 H 5.932175 6.353048 7.087062 3.415890 3.882278 13 H 5.932175 6.353047 7.087062 2.158842 3.397248 14 C 1.781850 2.639321 2.649921 3.753239 2.455405 15 H 2.433544 3.525974 2.735694 4.374634 3.122748 16 H 2.434340 2.769834 3.294635 4.499296 3.304630 17 C 1.781850 2.639321 2.649921 2.556931 1.491826 18 H 2.433544 3.525974 2.735695 3.013076 2.164139 19 H 2.434340 2.769834 3.294635 2.808205 2.166624 6 7 8 9 10 6 C 0.000000 7 C 1.391868 0.000000 8 C 2.411874 1.403183 0.000000 9 C 2.792858 2.429919 1.395249 0.000000 10 H 3.429609 3.909028 3.414973 2.165527 0.000000 11 H 2.158709 1.088337 2.165527 3.414973 4.997341 12 H 3.397248 2.158842 1.089460 2.157140 4.312684 13 H 3.882278 3.415890 2.157140 1.089460 2.486755 14 C 1.491826 2.556931 3.818200 4.279332 4.613640 15 H 2.164139 3.013076 4.299657 4.843819 5.226015 16 H 2.166624 2.808205 4.146856 4.827947 5.412596 17 C 2.455405 3.753239 4.279332 3.818200 2.812748 18 H 3.122748 4.374633 4.843819 4.299657 3.080655 19 H 3.304630 4.499296 4.827947 4.146856 2.720771 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 4.312684 2.484380 0.000000 14 C 2.812748 4.708355 5.368187 0.000000 15 H 3.080654 5.116043 5.918896 1.108851 0.000000 16 H 2.720772 4.888165 5.897317 1.108315 1.748791 17 C 4.613640 5.368187 4.708355 2.676248 3.282255 18 H 5.226014 5.918895 5.116043 3.282255 3.566055 19 H 5.412597 5.897318 4.888165 3.599047 4.322192 16 17 18 19 16 H 0.000000 17 C 3.599047 0.000000 18 H 4.322191 1.108851 0.000000 19 H 4.381050 1.108315 1.748791 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5136330 0.6879081 0.6117079 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6481249673 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_IRC.chk" B after Tr= -0.000209 0.000000 0.000360 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) = -0.995072177290E-01 A.U. after 12 cycles NFock= 11 Conv=0.89D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.61D-04 Max=9.36D-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=6.14D-06 Max=7.62D-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 16 0.000302775 0.000000020 0.000118834 2 8 0.001459934 0.000000015 -0.000232355 3 8 -0.000753920 -0.000000100 -0.000969179 4 6 -0.000124160 -0.000025874 -0.000099112 5 6 -0.000089310 0.000006300 0.000425841 6 6 -0.000089310 -0.000006234 0.000425843 7 6 -0.000124160 0.000025850 -0.000099105 8 6 -0.000155161 -0.000010336 -0.000672695 9 6 -0.000155163 0.000010215 -0.000672708 10 1 -0.000009987 -0.000002253 -0.000008953 11 1 -0.000009987 0.000002251 -0.000008949 12 1 -0.000005194 0.000003566 -0.000096239 13 1 -0.000005194 -0.000003583 -0.000096242 14 6 -0.000090115 -0.000060698 0.000792121 15 1 -0.000015147 -0.000044189 0.000106393 16 1 -0.000015318 0.000044394 0.000093995 17 6 -0.000090118 0.000060826 0.000792116 18 1 -0.000015148 0.000044210 0.000106388 19 1 -0.000015317 -0.000044381 0.000094007 ------------------------------------------------------------------- Cartesian Forces: Max 0.001459934 RMS 0.000338454 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 = 0.011889635 at pt 48 Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 15.86913 # 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 16 0 1.731292 0.000064 0.152061 2 8 0 1.983702 0.000192 1.575319 3 8 0 2.855657 0.000021 -0.757397 4 6 0 -1.926729 1.410183 -0.144980 5 6 0 -0.725908 0.710486 -0.222498 6 6 0 -0.725866 -0.710567 -0.222379 7 6 0 -1.926645 -1.410322 -0.144744 8 6 0 -3.132010 -0.697740 -0.054781 9 6 0 -3.132052 0.697544 -0.054897 10 1 0 -1.932886 2.498508 -0.143272 11 1 0 -1.932737 -2.498647 -0.142854 12 1 0 -4.072629 -1.242333 0.019875 13 1 0 -4.072703 1.242094 0.019667 14 6 0 0.626794 -1.338921 -0.249890 15 1 0 0.849618 -1.792596 -1.236947 16 1 0 0.705948 -2.185516 0.461172 17 6 0 0.626714 1.338916 -0.250115 18 1 0 0.849510 1.792438 -1.237249 19 1 0 0.705818 2.185636 0.460804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445468 0.000000 3 O 1.446136 2.490355 0.000000 4 C 3.931639 4.498775 5.023428 0.000000 5 C 2.585116 3.328461 3.690324 1.391961 0.000000 6 C 2.585116 3.328462 3.690324 2.438368 1.421053 7 C 3.931639 4.498776 5.023428 2.820505 2.438368 8 C 4.917461 5.414319 6.068995 2.429851 2.792947 9 C 4.917461 5.414319 6.068995 1.403130 2.412008 10 H 4.444732 4.953262 5.435966 1.088344 2.158725 11 H 4.444732 4.953263 5.435966 3.908835 3.429477 12 H 5.936879 6.375142 7.081578 3.415832 3.882369 13 H 5.936879 6.375141 7.081579 2.158835 3.397394 14 C 1.781674 2.639283 2.649181 3.753539 2.455733 15 H 2.433171 3.522652 2.732698 4.377018 3.126789 16 H 2.433853 2.766098 3.298899 4.497495 3.302188 17 C 1.781674 2.639283 2.649182 2.556600 1.491736 18 H 2.433171 3.522652 2.732699 3.007769 2.163859 19 H 2.433853 2.766098 3.298899 2.810446 2.166290 6 7 8 9 10 6 C 0.000000 7 C 1.391961 0.000000 8 C 2.412008 1.403130 0.000000 9 C 2.792947 2.429851 1.395283 0.000000 10 H 3.429477 3.908835 3.414927 2.165475 0.000000 11 H 2.158725 1.088344 2.165475 3.414927 4.997155 12 H 3.397394 2.158835 1.089459 2.157174 4.312657 13 H 3.882369 3.415832 2.157174 1.089459 2.486754 14 C 1.491736 2.556600 3.818087 4.279501 4.614021 15 H 2.163859 3.007769 4.295299 4.842699 5.229916 16 H 2.166290 2.810446 4.148447 4.827899 5.410072 17 C 2.455733 3.753539 4.279501 3.818087 2.812049 18 H 3.126788 4.377017 4.842698 4.295299 3.071978 19 H 3.302189 4.497496 4.827900 4.148448 2.724988 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 4.312657 2.484427 0.000000 14 C 2.812049 4.708151 5.368386 0.000000 15 H 3.071978 5.109883 5.917573 1.108942 0.000000 16 H 2.724988 4.890720 5.897368 1.108421 1.748896 17 C 4.614021 5.368387 4.708151 2.677838 3.290880 18 H 5.229915 5.917572 5.109883 3.290880 3.585034 19 H 5.410073 5.897369 4.890720 3.596364 4.327744 16 17 18 19 16 H 0.000000 17 C 3.596364 0.000000 18 H 4.327744 1.108942 0.000000 19 H 4.371153 1.108421 1.748896 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5147794 0.6869807 0.6108087 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5948909821 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_IRC.chk" B after Tr= -0.000203 0.000000 0.000366 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) = -0.996792766205E-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 16 0.000280641 0.000000017 0.000113446 2 8 0.001384430 0.000000011 -0.000238748 3 8 -0.000737865 -0.000000092 -0.000913268 4 6 -0.000113869 -0.000025299 -0.000095444 5 6 -0.000084543 0.000006698 0.000404047 6 6 -0.000084541 -0.000006632 0.000404050 7 6 -0.000113871 0.000025277 -0.000095433 8 6 -0.000138558 -0.000010232 -0.000640061 9 6 -0.000138561 0.000010116 -0.000640072 10 1 -0.000009141 -0.000002207 -0.000008601 11 1 -0.000009141 0.000002205 -0.000008599 12 1 -0.000003447 0.000003540 -0.000091439 13 1 -0.000003447 -0.000003556 -0.000091440 14 6 -0.000084892 -0.000056956 0.000758328 15 1 -0.000014475 -0.000041408 0.000103506 16 1 -0.000014674 0.000044092 0.000088945 17 6 -0.000084896 0.000057082 0.000758328 18 1 -0.000014477 0.000041424 0.000103502 19 1 -0.000014671 -0.000044079 0.000088952 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384430 RMS 0.000322317 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 = 0.012605091 at pt 48 Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 16.11335 # 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 16 0 1.732671 0.000065 0.152648 2 8 0 2.000065 0.000192 1.573208 3 8 0 2.847485 0.000020 -0.768593 4 6 0 -1.928415 1.410086 -0.146493 5 6 0 -0.726993 0.710418 -0.216183 6 6 0 -0.726950 -0.710497 -0.216064 7 6 0 -1.928331 -1.410226 -0.146256 8 6 0 -3.134307 -0.697758 -0.064789 9 6 0 -3.134348 0.697560 -0.064906 10 1 0 -1.934526 2.498418 -0.144895 11 1 0 -1.934377 -2.498557 -0.144477 12 1 0 -4.075439 -1.242357 0.003025 13 1 0 -4.075513 1.242115 0.002817 14 6 0 0.625323 -1.339694 -0.237975 15 1 0 0.847612 -1.802098 -1.221195 16 1 0 0.703363 -2.180426 0.480291 17 6 0 0.625244 1.339691 -0.238201 18 1 0 0.847504 1.801942 -1.221499 19 1 0 0.703233 2.180549 0.479924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445507 0.000000 3 O 1.446200 2.490412 0.000000 4 C 3.934615 4.514214 5.018417 0.000000 5 C 2.586616 3.338141 3.686016 1.392051 0.000000 6 C 2.586617 3.338141 3.686016 2.438284 1.420915 7 C 3.934615 4.514214 5.018417 2.820311 2.438284 8 C 4.921556 5.434330 6.063338 2.429785 2.793034 9 C 4.921555 5.434330 6.063338 1.403077 2.412138 10 H 4.447318 4.967295 5.431263 1.088350 2.158741 11 H 4.447318 4.967296 5.431262 3.908648 3.429350 12 H 5.941392 6.396964 7.075717 3.415775 3.882457 13 H 5.941392 6.396964 7.075717 2.158828 3.397536 14 C 1.781505 2.639242 2.648470 3.753830 2.456052 15 H 2.432810 3.519245 2.729830 4.379433 3.130840 16 H 2.433386 2.762427 3.303229 4.495652 3.299693 17 C 1.781505 2.639242 2.648470 2.556274 1.491648 18 H 2.432810 3.519245 2.729830 3.002485 2.163591 19 H 2.433386 2.762427 3.303229 2.812753 2.165963 6 7 8 9 10 6 C 0.000000 7 C 1.392051 0.000000 8 C 2.412138 1.403077 0.000000 9 C 2.793034 2.429785 1.395317 0.000000 10 H 3.429350 3.908648 3.414883 2.165424 0.000000 11 H 2.158741 1.088350 2.165424 3.414883 4.996975 12 H 3.397536 2.158828 1.089457 2.157207 4.312631 13 H 3.882457 3.415775 2.157207 1.089457 2.486753 14 C 1.491648 2.556274 3.817970 4.279660 4.614390 15 H 2.163591 3.002485 4.290981 4.841622 5.233846 16 H 2.165963 2.812753 4.150075 4.827843 5.407485 17 C 2.456052 3.753830 4.279660 3.817970 2.811365 18 H 3.130840 4.379432 4.841621 4.290981 3.063306 19 H 3.299693 4.495653 4.827844 4.150075 2.729324 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 4.312631 2.484472 0.000000 14 C 2.811365 4.707942 5.368573 0.000000 15 H 3.063305 5.103768 5.916298 1.109031 0.000000 16 H 2.729325 4.893332 5.897408 1.108525 1.748999 17 C 4.614390 5.368573 4.707942 2.679386 3.299479 18 H 5.233845 5.916298 5.103768 3.299479 3.604040 19 H 5.407486 5.897408 4.893332 3.593545 4.333143 16 17 18 19 16 H 0.000000 17 C 3.593545 0.000000 18 H 4.333143 1.109031 0.000000 19 H 4.360976 1.108525 1.748999 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5158660 0.6860910 0.6099461 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5437713569 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_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) = -0.998431089534E-01 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=1.28D-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 16 0.000259675 0.000000015 0.000108109 2 8 0.001310564 0.000000018 -0.000244029 3 8 -0.000720703 -0.000000094 -0.000858807 4 6 -0.000104019 -0.000024744 -0.000091725 5 6 -0.000079949 0.000007164 0.000382875 6 6 -0.000079948 -0.000007103 0.000382882 7 6 -0.000104021 0.000024722 -0.000091728 8 6 -0.000123008 -0.000010053 -0.000608117 9 6 -0.000123009 0.000009944 -0.000608117 10 1 -0.000008338 -0.000002164 -0.000008248 11 1 -0.000008339 0.000002162 -0.000008250 12 1 -0.000001816 0.000003515 -0.000086755 13 1 -0.000001815 -0.000003530 -0.000086752 14 6 -0.000079787 -0.000053285 0.000724824 15 1 -0.000013816 -0.000038645 0.000100593 16 1 -0.000014032 0.000043735 0.000083917 17 6 -0.000079790 0.000053404 0.000724818 18 1 -0.000013820 0.000038660 0.000100586 19 1 -0.000014028 -0.000043721 0.000083924 ------------------------------------------------------------------- Cartesian Forces: Max 0.001310564 RMS 0.000306522 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 = 0.013383761 at pt 71 Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 16.35757 # 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 16 0 1.733992 0.000065 0.153234 2 8 0 2.016359 0.000193 1.570936 3 8 0 2.839115 0.000019 -0.779701 4 6 0 -1.930029 1.409992 -0.148019 5 6 0 -0.728060 0.710352 -0.209893 6 6 0 -0.728018 -0.710430 -0.209773 7 6 0 -1.929945 -1.410132 -0.147783 8 6 0 -3.136468 -0.697775 -0.074783 9 6 0 -3.136510 0.697576 -0.074900 10 1 0 -1.936094 2.498330 -0.146531 11 1 0 -1.935945 -2.498470 -0.146113 12 1 0 -4.078062 -1.242380 -0.013785 13 1 0 -4.078136 1.242134 -0.013993 14 6 0 0.623861 -1.340445 -0.226008 15 1 0 0.845644 -1.811608 -1.205272 16 1 0 0.700773 -2.175196 0.499477 17 6 0 0.623781 1.340444 -0.226234 18 1 0 0.845536 1.811455 -1.205578 19 1 0 0.700643 2.175322 0.499110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445549 0.000000 3 O 1.446259 2.490466 0.000000 4 C 3.937473 4.529495 5.013161 0.000000 5 C 2.588062 3.347763 3.681575 1.392140 0.000000 6 C 2.588063 3.347763 3.681575 2.438203 1.420782 7 C 3.937473 4.529495 5.013160 2.820124 2.438203 8 C 4.925480 5.454098 6.057345 2.429721 2.793118 9 C 4.925480 5.454098 6.057345 1.403026 2.412264 10 H 4.449800 4.981192 5.426332 1.088356 2.158756 11 H 4.449800 4.981193 5.426332 3.908468 3.429226 12 H 5.945715 6.418512 7.069478 3.415720 3.882542 13 H 5.945715 6.418512 7.069478 2.158820 3.397672 14 C 1.781342 2.639199 2.647786 3.754110 2.456363 15 H 2.432459 3.515754 2.727091 4.381877 3.134901 16 H 2.432937 2.758824 3.307622 4.493767 3.297143 17 C 1.781342 2.639199 2.647786 2.555954 1.491563 18 H 2.432459 3.515754 2.727092 2.997225 2.163336 19 H 2.432937 2.758824 3.307622 2.815127 2.165644 6 7 8 9 10 6 C 0.000000 7 C 1.392140 0.000000 8 C 2.412264 1.403026 0.000000 9 C 2.793118 2.429721 1.395351 0.000000 10 H 3.429226 3.908468 3.414841 2.165375 0.000000 11 H 2.158756 1.088356 2.165375 3.414841 4.996801 12 H 3.397672 2.158820 1.089455 2.157240 4.312605 13 H 3.882542 3.415720 2.157240 1.089455 2.486753 14 C 1.491563 2.555954 3.817849 4.279808 4.614746 15 H 2.163336 2.997225 4.286706 4.840588 5.237801 16 H 2.165644 2.815127 4.151742 4.827780 5.404835 17 C 2.456363 3.754110 4.279808 3.817849 2.810696 18 H 3.134900 4.381877 4.840588 4.286706 3.054642 19 H 3.297143 4.493767 4.827781 4.151742 2.733782 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 4.312605 2.484515 0.000000 14 C 2.810696 4.707732 5.368747 0.000000 15 H 3.054642 5.097700 5.915074 1.109116 0.000000 16 H 2.733783 4.896003 5.897437 1.108626 1.749100 17 C 4.614746 5.368747 4.707732 2.680890 3.308046 18 H 5.237800 5.915073 5.097700 3.308046 3.623062 19 H 5.404835 5.897438 4.896003 3.590586 4.338381 16 17 18 19 16 H 0.000000 17 C 3.590586 0.000000 18 H 4.338381 1.109116 0.000000 19 H 4.350518 1.108626 1.749100 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5168945 0.6852390 0.6091199 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4947649959 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_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) = -0.999988764147E-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=1.42D-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=1.67D-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 16 0.000239927 0.000000017 0.000102855 2 8 0.001238311 0.000000007 -0.000248196 3 8 -0.000702490 -0.000000083 -0.000805794 4 6 -0.000094779 -0.000024211 -0.000087945 5 6 -0.000075446 0.000007515 0.000362277 6 6 -0.000075447 -0.000007458 0.000362273 7 6 -0.000094780 0.000024191 -0.000087940 8 6 -0.000108376 -0.000009971 -0.000576851 9 6 -0.000108377 0.000009868 -0.000576865 10 1 -0.000007578 -0.000002122 -0.000007896 11 1 -0.000007578 0.000002120 -0.000007891 12 1 -0.000000298 0.000003490 -0.000082182 13 1 -0.000000298 -0.000003503 -0.000082186 14 6 -0.000074817 -0.000049755 0.000691603 15 1 -0.000013187 -0.000035886 0.000097645 16 1 -0.000013391 0.000043319 0.000078923 17 6 -0.000074819 0.000049867 0.000691598 18 1 -0.000013188 0.000035905 0.000097641 19 1 -0.000013389 -0.000043308 0.000078933 ------------------------------------------------------------------- Cartesian Forces: Max 0.001238311 RMS 0.000291062 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 = 0.014223881 at pt 71 Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 16.60179 # 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 16 0 1.735253 0.000065 0.153819 2 8 0 2.032582 0.000193 1.568503 3 8 0 2.830549 0.000018 -0.790719 4 6 0 -1.931570 1.409902 -0.149560 5 6 0 -0.729110 0.710287 -0.203626 6 6 0 -0.729068 -0.710365 -0.203506 7 6 0 -1.931486 -1.410042 -0.149323 8 6 0 -3.138496 -0.697793 -0.084763 9 6 0 -3.138537 0.697591 -0.084880 10 1 0 -1.937589 2.498246 -0.148179 11 1 0 -1.937440 -2.498387 -0.147760 12 1 0 -4.080500 -1.242402 -0.030555 13 1 0 -4.080574 1.242153 -0.030764 14 6 0 0.622408 -1.341173 -0.213990 15 1 0 0.843714 -1.821120 -1.189180 16 1 0 0.698179 -2.169825 0.518721 17 6 0 0.622328 1.341174 -0.214216 18 1 0 0.843605 1.820970 -1.189487 19 1 0 0.698050 2.169954 0.518355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445591 0.000000 3 O 1.446315 2.490517 0.000000 4 C 3.940212 4.544615 5.007658 0.000000 5 C 2.589453 3.357323 3.677001 1.392226 0.000000 6 C 2.589453 3.357324 3.677001 2.438125 1.420653 7 C 3.940212 4.544616 5.007658 2.819944 2.438125 8 C 4.929234 5.473620 6.051017 2.429659 2.793198 9 C 4.929234 5.473620 6.051017 1.402975 2.412385 10 H 4.452177 4.994950 5.421176 1.088362 2.158771 11 H 4.452177 4.994951 5.421175 3.908293 3.429107 12 H 5.949849 6.439783 7.062864 3.415667 3.882623 13 H 5.949849 6.439783 7.062865 2.158812 3.397804 14 C 1.781187 2.639155 2.647130 3.754380 2.456664 15 H 2.432120 3.512180 2.724487 4.384349 3.138968 16 H 2.432508 2.755295 3.312076 4.491840 3.294539 17 C 1.781187 2.639155 2.647130 2.555641 1.491481 18 H 2.432120 3.512180 2.724487 2.991993 2.163093 19 H 2.432508 2.755295 3.312076 2.817569 2.165333 6 7 8 9 10 6 C 0.000000 7 C 1.392226 0.000000 8 C 2.412385 1.402975 0.000000 9 C 2.793198 2.429659 1.395384 0.000000 10 H 3.429107 3.908293 3.414801 2.165327 0.000000 11 H 2.158771 1.088362 2.165327 3.414801 4.996633 12 H 3.397804 2.158812 1.089454 2.157271 4.312581 13 H 3.882623 3.415667 2.157271 1.089454 2.486753 14 C 1.491481 2.555641 3.817726 4.279946 4.615090 15 H 2.163093 2.991993 4.282475 4.839598 5.241780 16 H 2.165333 2.817569 4.153450 4.827712 5.402122 17 C 2.456664 3.754380 4.279946 3.817726 2.810045 18 H 3.138968 4.384349 4.839598 4.282475 3.045992 19 H 3.294539 4.491840 4.827712 4.153450 2.738364 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 4.312581 2.484556 0.000000 14 C 2.810045 4.707520 5.368909 0.000000 15 H 3.045991 5.091680 5.913898 1.109198 0.000000 16 H 2.738364 4.898734 5.897458 1.108725 1.749200 17 C 4.615090 5.368909 4.707520 2.682348 3.316576 18 H 5.241780 5.913897 5.091680 3.316576 3.642091 19 H 5.402122 5.897459 4.898734 3.587487 4.343451 16 17 18 19 16 H 0.000000 17 C 3.587487 0.000000 18 H 4.343451 1.109198 0.000000 19 H 4.339778 1.108725 1.749200 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5178662 0.6844245 0.6083300 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4478721999 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_IRC.chk" B after Tr= -0.000184 0.000000 0.000383 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) = -0.100146736215 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 16 0.000221251 0.000000014 0.000097655 2 8 0.001167674 0.000000008 -0.000251255 3 8 -0.000683224 -0.000000079 -0.000754216 4 6 -0.000085967 -0.000023699 -0.000084144 5 6 -0.000071106 0.000007928 0.000342250 6 6 -0.000071104 -0.000007872 0.000342255 7 6 -0.000085969 0.000023680 -0.000084138 8 6 -0.000094726 -0.000009826 -0.000546260 9 6 -0.000094727 0.000009729 -0.000546265 10 1 -0.000006861 -0.000002081 -0.000007538 11 1 -0.000006861 0.000002080 -0.000007538 12 1 0.000001116 0.000003466 -0.000077715 13 1 0.000001117 -0.000003480 -0.000077714 14 6 -0.000069960 -0.000046310 0.000658673 15 1 -0.000012590 -0.000033155 0.000094672 16 1 -0.000012754 0.000042847 0.000073966 17 6 -0.000069963 0.000046419 0.000658671 18 1 -0.000012593 0.000033169 0.000094668 19 1 -0.000012751 -0.000042835 0.000073972 ------------------------------------------------------------------- Cartesian Forces: Max 0.001167674 RMS 0.000275927 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 = 0.015137708 at pt 71 Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 16.84600 # 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 16 0 1.736455 0.000065 0.154403 2 8 0 2.048731 0.000193 1.565907 3 8 0 2.821787 0.000017 -0.801645 4 6 0 -1.933039 1.409815 -0.151112 5 6 0 -0.730142 0.710226 -0.197381 6 6 0 -0.730100 -0.710302 -0.197262 7 6 0 -1.932955 -1.409956 -0.150876 8 6 0 -3.140389 -0.697810 -0.094729 9 6 0 -3.140431 0.697607 -0.094845 10 1 0 -1.939012 2.498165 -0.149837 11 1 0 -1.938863 -2.498306 -0.149418 12 1 0 -4.082755 -1.242423 -0.047286 13 1 0 -4.082829 1.242172 -0.047495 14 6 0 0.620963 -1.341877 -0.201924 15 1 0 0.841819 -1.830631 -1.172922 16 1 0 0.695585 -2.164312 0.538018 17 6 0 0.620883 1.341880 -0.202149 18 1 0 0.841710 1.830484 -1.173230 19 1 0 0.695456 2.164444 0.537654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445635 0.000000 3 O 1.446365 2.490566 0.000000 4 C 3.942832 4.559571 5.001910 0.000000 5 C 2.590788 3.366819 3.672293 1.392310 0.000000 6 C 2.590788 3.366819 3.672293 2.438051 1.420528 7 C 3.942832 4.559571 5.001910 2.819771 2.438051 8 C 4.932819 5.492894 6.044356 2.429600 2.793276 9 C 4.932819 5.492894 6.044356 1.402926 2.412501 10 H 4.454450 5.008567 5.415793 1.088368 2.158786 11 H 4.454451 5.008567 5.415793 3.908126 3.428992 12 H 5.953793 6.460774 7.055878 3.415614 3.882702 13 H 5.953793 6.460774 7.055878 2.158804 3.397931 14 C 1.781039 2.639110 2.646502 3.754639 2.456956 15 H 2.431792 3.508523 2.722020 4.386847 3.143039 16 H 2.432098 2.751843 3.316588 4.489872 3.291880 17 C 1.781039 2.639110 2.646502 2.555335 1.491402 18 H 2.431792 3.508523 2.722020 2.986791 2.162864 19 H 2.432098 2.751843 3.316588 2.820080 2.165031 6 7 8 9 10 6 C 0.000000 7 C 1.392310 0.000000 8 C 2.412501 1.402926 0.000000 9 C 2.793276 2.429600 1.395417 0.000000 10 H 3.428992 3.908126 3.414762 2.165281 0.000000 11 H 2.158786 1.088368 2.165281 3.414762 4.996472 12 H 3.397931 2.158804 1.089453 2.157302 4.312557 13 H 3.882702 3.415614 2.157302 1.089453 2.486754 14 C 1.491402 2.555335 3.817601 4.280075 4.615421 15 H 2.162864 2.986791 4.278290 4.838652 5.245780 16 H 2.165031 2.820080 4.155200 4.827640 5.399346 17 C 2.456956 3.754639 4.280075 3.817601 2.809412 18 H 3.143039 4.386847 4.838651 4.278290 3.037359 19 H 3.291881 4.489872 4.827640 4.155200 2.743070 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 4.312557 2.484595 0.000000 14 C 2.809412 4.707309 5.369060 0.000000 15 H 3.037358 5.085712 5.912771 1.109277 0.000000 16 H 2.743071 4.901529 5.897473 1.108820 1.749298 17 C 4.615421 5.369060 4.707309 2.683757 3.325062 18 H 5.245779 5.912771 5.085712 3.325062 3.661115 19 H 5.399347 5.897473 4.901529 3.584245 4.348346 16 17 18 19 16 H 0.000000 17 C 3.584245 0.000000 18 H 4.348346 1.109277 0.000000 19 H 4.328756 1.108820 1.749298 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5187828 0.6836474 0.6075763 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4030923943 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_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) = -0.100286840830 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.59D-05 Max=3.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.00D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.41D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.37D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000203678 0.000000014 0.000092531 2 8 0.001098623 0.000000008 -0.000253231 3 8 -0.000662959 -0.000000077 -0.000704054 4 6 -0.000077661 -0.000023208 -0.000080302 5 6 -0.000066896 0.000008305 0.000322768 6 6 -0.000066895 -0.000008254 0.000322770 7 6 -0.000077663 0.000023190 -0.000080302 8 6 -0.000081980 -0.000009700 -0.000516316 9 6 -0.000081981 0.000009609 -0.000516321 10 1 -0.000006185 -0.000002042 -0.000007179 11 1 -0.000006185 0.000002040 -0.000007179 12 1 0.000002426 0.000003444 -0.000073348 13 1 0.000002426 -0.000003456 -0.000073348 14 6 -0.000065230 -0.000042995 0.000626040 15 1 -0.000012023 -0.000030439 0.000091670 16 1 -0.000012120 0.000042316 0.000069046 17 6 -0.000065233 0.000043096 0.000626035 18 1 -0.000012025 0.000030454 0.000091666 19 1 -0.000012117 -0.000042306 0.000069053 ------------------------------------------------------------------- Cartesian Forces: Max 0.001098623 RMS 0.000261105 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 = 0.016133335 at pt 71 Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 17.09022 # 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 16 0 1.737599 0.000065 0.154984 2 8 0 2.064803 0.000193 1.563149 3 8 0 2.812832 0.000015 -0.812477 4 6 0 -1.934435 1.409732 -0.152677 5 6 0 -0.731156 0.710166 -0.191158 6 6 0 -0.731114 -0.710242 -0.191039 7 6 0 -1.934351 -1.409873 -0.152440 8 6 0 -3.142148 -0.697827 -0.104680 9 6 0 -3.142190 0.697622 -0.104797 10 1 0 -1.940362 2.498088 -0.151505 11 1 0 -1.940213 -2.498229 -0.151086 12 1 0 -4.084826 -1.242443 -0.063979 13 1 0 -4.084900 1.242189 -0.064187 14 6 0 0.619527 -1.342555 -0.189810 15 1 0 0.839960 -1.840134 -1.156498 16 1 0 0.692989 -2.158658 0.557363 17 6 0 0.619447 1.342560 -0.190036 18 1 0 0.839851 1.839990 -1.156808 19 1 0 0.692861 2.158793 0.557000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445680 0.000000 3 O 1.446412 2.490611 0.000000 4 C 3.945332 4.574359 4.995916 0.000000 5 C 2.592066 3.376247 3.667452 1.392391 0.000000 6 C 2.592066 3.376247 3.667452 2.437979 1.420408 7 C 3.945332 4.574359 4.995916 2.819604 2.437979 8 C 4.936234 5.511917 6.037363 2.429543 2.793350 9 C 4.936234 5.511917 6.037363 1.402877 2.412613 10 H 4.456619 5.022038 5.410185 1.088373 2.158800 11 H 4.456619 5.022038 5.410185 3.907965 3.428881 12 H 5.957549 6.481483 7.048520 3.415564 3.882777 13 H 5.957549 6.481483 7.048520 2.158796 3.398053 14 C 1.780898 2.639064 2.645902 3.754888 2.457237 15 H 2.431476 3.504786 2.719692 4.389369 3.147113 16 H 2.431707 2.748475 3.321154 4.487863 3.289168 17 C 1.780898 2.639064 2.645902 2.555038 1.491326 18 H 2.431476 3.504786 2.719692 2.981621 2.162647 19 H 2.431707 2.748475 3.321154 2.822661 2.164737 6 7 8 9 10 6 C 0.000000 7 C 1.392391 0.000000 8 C 2.412613 1.402877 0.000000 9 C 2.793350 2.429543 1.395449 0.000000 10 H 3.428881 3.907965 3.414726 2.165237 0.000000 11 H 2.158800 1.088373 2.165237 3.414726 4.996317 12 H 3.398053 2.158796 1.089451 2.157332 4.312535 13 H 3.882777 3.415564 2.157332 1.089451 2.486754 14 C 1.491326 2.555038 3.817476 4.280194 4.615738 15 H 2.162647 2.981621 4.274152 4.837748 5.249798 16 H 2.164737 2.822661 4.156995 4.827565 5.396509 17 C 2.457237 3.754888 4.280195 3.817476 2.808799 18 H 3.147113 4.389368 4.837748 4.274152 3.028747 19 H 3.289168 4.487864 4.827566 4.156995 2.747902 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 4.312535 2.484632 0.000000 14 C 2.808799 4.707100 5.369201 0.000000 15 H 3.028747 5.079798 5.911692 1.109352 0.000000 16 H 2.747902 4.904389 5.897483 1.108913 1.749394 17 C 4.615739 5.369201 4.707100 2.685116 3.333500 18 H 5.249798 5.911692 5.079798 3.333500 3.680124 19 H 5.396510 5.897483 4.904389 3.580858 4.353060 16 17 18 19 16 H 0.000000 17 C 3.580858 0.000000 18 H 4.353060 1.109352 0.000000 19 H 4.317451 1.108913 1.749394 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5196458 0.6829075 0.6068587 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3604243083 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_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) = -0.100419337663 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=9.82D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.58D-05 Max=3.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.97D-06 Max=7.85D-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 16 0.000187167 0.000000013 0.000087482 2 8 0.001031137 0.000000007 -0.000254150 3 8 -0.000641735 -0.000000073 -0.000655276 4 6 -0.000069829 -0.000022740 -0.000076436 5 6 -0.000062830 0.000008674 0.000303805 6 6 -0.000062829 -0.000008626 0.000303808 7 6 -0.000069830 0.000022723 -0.000076436 8 6 -0.000070121 -0.000009574 -0.000487000 9 6 -0.000070121 0.000009488 -0.000487003 10 1 -0.000005549 -0.000002005 -0.000006819 11 1 -0.000005549 0.000002003 -0.000006819 12 1 0.000003636 0.000003422 -0.000069081 13 1 0.000003637 -0.000003434 -0.000069081 14 6 -0.000060619 -0.000039801 0.000593697 15 1 -0.000011484 -0.000027748 0.000088639 16 1 -0.000011489 0.000041728 0.000064168 17 6 -0.000060621 0.000039898 0.000593694 18 1 -0.000011486 0.000027762 0.000088634 19 1 -0.000011486 -0.000041718 0.000064175 ------------------------------------------------------------------- Cartesian Forces: Max 0.001031137 RMS 0.000246588 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 = 0.000000020 at pt 41 Maximum DWI gradient std dev = 0.017223730 at pt 71 Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 17.33444 # 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 16 0 1.738683 0.000065 0.155564 2 8 0 2.080795 0.000193 1.560228 3 8 0 2.803684 0.000014 -0.823213 4 6 0 -1.935757 1.409652 -0.154253 5 6 0 -0.732151 0.710109 -0.184956 6 6 0 -0.732109 -0.710184 -0.184837 7 6 0 -1.935673 -1.409793 -0.154016 8 6 0 -3.143774 -0.697843 -0.114617 9 6 0 -3.143816 0.697636 -0.114734 10 1 0 -1.941639 2.498014 -0.153183 11 1 0 -1.941490 -2.498155 -0.152763 12 1 0 -4.086714 -1.242462 -0.080633 13 1 0 -4.086788 1.242205 -0.080842 14 6 0 0.618101 -1.343208 -0.177651 15 1 0 0.838136 -1.849625 -1.139912 16 1 0 0.690395 -2.152862 0.576749 17 6 0 0.618021 1.343215 -0.177877 18 1 0 0.838026 1.849483 -1.140223 19 1 0 0.690267 2.153000 0.576386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445726 0.000000 3 O 1.446454 2.490654 0.000000 4 C 3.947712 4.588976 4.989678 0.000000 5 C 2.593287 3.385603 3.662477 1.392469 0.000000 6 C 2.593287 3.385604 3.662477 2.437911 1.420293 7 C 3.947712 4.588977 4.989678 2.819445 2.437911 8 C 4.939480 5.530685 6.030039 2.429488 2.793421 9 C 4.939480 5.530685 6.030039 1.402831 2.412719 10 H 4.458682 5.035361 5.404353 1.088378 2.158813 11 H 4.458682 5.035361 5.404353 3.907812 3.428775 12 H 5.961117 6.501906 7.040793 3.415516 3.882849 13 H 5.961117 6.501906 7.040793 2.158788 3.398170 14 C 1.780763 2.639020 2.645330 3.755126 2.457507 15 H 2.431172 3.500969 2.717507 4.391912 3.151187 16 H 2.431337 2.745194 3.325772 4.485816 3.286401 17 C 1.780763 2.639020 2.645330 2.554751 1.491253 18 H 2.431172 3.500969 2.717507 2.976485 2.162444 19 H 2.431337 2.745194 3.325772 2.825314 2.164451 6 7 8 9 10 6 C 0.000000 7 C 1.392469 0.000000 8 C 2.412719 1.402831 0.000000 9 C 2.793421 2.429488 1.395479 0.000000 10 H 3.428775 3.907812 3.414691 2.165194 0.000000 11 H 2.158813 1.088378 2.165194 3.414691 4.996169 12 H 3.398170 2.158788 1.089450 2.157360 4.312513 13 H 3.882849 3.415516 2.157360 1.089450 2.486756 14 C 1.491253 2.554751 3.817351 4.280306 4.616042 15 H 2.162444 2.976484 4.270063 4.836887 5.253832 16 H 2.164451 2.825314 4.158836 4.827490 5.393612 17 C 2.457507 3.755126 4.280306 3.817351 2.808207 18 H 3.151187 4.391912 4.836886 4.270063 3.020162 19 H 3.286401 4.485816 4.827490 4.158837 2.752860 11 12 13 14 15 11 H 0.000000 12 H 2.486756 0.000000 13 H 4.312513 2.484667 0.000000 14 C 2.808207 4.706894 5.369331 0.000000 15 H 3.020162 5.073940 5.910662 1.109423 0.000000 16 H 2.752860 4.907317 5.897490 1.109002 1.749487 17 C 4.616042 5.369331 4.706894 2.686422 3.341884 18 H 5.253831 5.910662 5.073940 3.341884 3.699108 19 H 5.393612 5.897490 4.907317 3.577324 4.357586 16 17 18 19 16 H 0.000000 17 C 3.577324 0.000000 18 H 4.357586 1.109423 0.000000 19 H 4.305862 1.109002 1.749487 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5204565 0.6822049 0.6061771 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3198670741 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_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) = -0.100544368883 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.57D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.94D-06 Max=7.89D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.38D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000171686 0.000000012 0.000082506 2 8 0.000965191 0.000000007 -0.000254039 3 8 -0.000619587 -0.000000070 -0.000607850 4 6 -0.000062439 -0.000022294 -0.000072545 5 6 -0.000058917 0.000009054 0.000285339 6 6 -0.000058917 -0.000009010 0.000285342 7 6 -0.000062441 0.000022278 -0.000072549 8 6 -0.000059130 -0.000009427 -0.000458287 9 6 -0.000059131 0.000009347 -0.000458289 10 1 -0.000004952 -0.000001969 -0.000006460 11 1 -0.000004953 0.000001968 -0.000006460 12 1 0.000004751 0.000003401 -0.000064913 13 1 0.000004752 -0.000003412 -0.000064911 14 6 -0.000056122 -0.000036729 0.000561648 15 1 -0.000010971 -0.000025083 0.000085579 16 1 -0.000010863 0.000041080 0.000059332 17 6 -0.000056124 0.000036820 0.000561642 18 1 -0.000010973 0.000025097 0.000085575 19 1 -0.000010861 -0.000041071 0.000059339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000965191 RMS 0.000232364 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 = 0.018430242 at pt 95 Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 17.57866 # 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 16 0 1.739709 0.000065 0.156141 2 8 0 2.096703 0.000194 1.557145 3 8 0 2.794345 0.000013 -0.833850 4 6 0 -1.937005 1.409576 -0.155838 5 6 0 -0.733126 0.710054 -0.178774 6 6 0 -0.733084 -0.710128 -0.178654 7 6 0 -1.936921 -1.409718 -0.155602 8 6 0 -3.145267 -0.697859 -0.124539 9 6 0 -3.145308 0.697650 -0.124656 10 1 0 -1.942843 2.497943 -0.154868 11 1 0 -1.942694 -2.498085 -0.154449 12 1 0 -4.088422 -1.242480 -0.097251 13 1 0 -4.088496 1.242220 -0.097459 14 6 0 0.616684 -1.343832 -0.165450 15 1 0 0.836345 -1.859098 -1.123166 16 1 0 0.687804 -2.146925 0.596168 17 6 0 0.616604 1.343841 -0.165676 18 1 0 0.836234 1.858959 -1.123479 19 1 0 0.687676 2.147066 0.595807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445772 0.000000 3 O 1.446492 2.490695 0.000000 4 C 3.949971 4.603419 4.983196 0.000000 5 C 2.594449 3.394886 3.657368 1.392544 0.000000 6 C 2.594449 3.394886 3.657368 2.437845 1.420182 7 C 3.949971 4.603420 4.983196 2.819293 2.437845 8 C 4.942556 5.549197 6.022386 2.429436 2.793489 9 C 4.942556 5.549197 6.022386 1.402786 2.412821 10 H 4.460640 5.048532 5.398298 1.088383 2.158826 11 H 4.460640 5.048532 5.398298 3.907665 3.428673 12 H 5.964497 6.522042 7.032699 3.415469 3.882917 13 H 5.964497 6.522042 7.032699 2.158780 3.398281 14 C 1.780636 2.638976 2.644785 3.755353 2.457766 15 H 2.430880 3.497075 2.715467 4.394476 3.155259 16 H 2.430986 2.742005 3.330437 4.483729 3.283581 17 C 1.780636 2.638976 2.644785 2.554473 1.491184 18 H 2.430880 3.497075 2.715467 2.971385 2.162254 19 H 2.430986 2.742005 3.330437 2.828040 2.164176 6 7 8 9 10 6 C 0.000000 7 C 1.392544 0.000000 8 C 2.412821 1.402786 0.000000 9 C 2.793489 2.429436 1.395509 0.000000 10 H 3.428673 3.907665 3.414658 2.165153 0.000000 11 H 2.158826 1.088383 2.165153 3.414658 4.996028 12 H 3.398281 2.158780 1.089449 2.157388 4.312493 13 H 3.882917 3.415469 2.157388 1.089449 2.486757 14 C 1.491184 2.554473 3.817228 4.280409 4.616333 15 H 2.162254 2.971385 4.266024 4.836067 5.257879 16 H 2.164176 2.828040 4.160726 4.827416 5.390654 17 C 2.457766 3.755353 4.280409 3.817228 2.807639 18 H 3.155259 4.394476 4.836067 4.266024 3.011607 19 H 3.283581 4.483729 4.827416 4.160726 2.757944 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 4.312493 2.484701 0.000000 14 C 2.807639 4.706691 5.369451 0.000000 15 H 3.011607 5.068140 5.909679 1.109491 0.000000 16 H 2.757944 4.910313 5.897496 1.109088 1.749577 17 C 4.616333 5.369451 4.706691 2.687674 3.350208 18 H 5.257879 5.909679 5.068140 3.350208 3.718056 19 H 5.390654 5.897496 4.910313 3.573643 4.361917 16 17 18 19 16 H 0.000000 17 C 3.573643 0.000000 18 H 4.361917 1.109491 0.000000 19 H 4.293991 1.109088 1.749577 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5212165 0.6815393 0.6055313 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2814200225 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_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) = -0.100662071117 A.U. after 12 cycles NFock= 11 Conv=0.92D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-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 16 0.000157208 0.000000012 0.000077617 2 8 0.000900758 0.000000001 -0.000252890 3 8 -0.000596525 -0.000000062 -0.000561780 4 6 -0.000055559 -0.000021872 -0.000068639 5 6 -0.000055125 0.000009369 0.000267350 6 6 -0.000055125 -0.000009327 0.000267349 7 6 -0.000055560 0.000021857 -0.000068639 8 6 -0.000048941 -0.000009333 -0.000430160 9 6 -0.000048942 0.000009258 -0.000430167 10 1 -0.000004396 -0.000001935 -0.000006101 11 1 -0.000004396 0.000001934 -0.000006099 12 1 0.000005774 0.000003382 -0.000060833 13 1 0.000005774 -0.000003391 -0.000060834 14 6 -0.000051748 -0.000033802 0.000529881 15 1 -0.000010484 -0.000022445 0.000082487 16 1 -0.000010240 0.000040373 0.000054544 17 6 -0.000051750 0.000033889 0.000529878 18 1 -0.000010485 0.000022459 0.000082484 19 1 -0.000010238 -0.000040365 0.000054551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900758 RMS 0.000218422 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 = 0.019751833 at pt 95 Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 17.82288 # 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 16 0 1.740675 0.000065 0.156715 2 8 0 2.112526 0.000194 1.553898 3 8 0 2.784817 0.000012 -0.844388 4 6 0 -1.938178 1.409503 -0.157433 5 6 0 -0.734082 0.710002 -0.172610 6 6 0 -0.734039 -0.710075 -0.172491 7 6 0 -1.938094 -1.409646 -0.157196 8 6 0 -3.146626 -0.697874 -0.134447 9 6 0 -3.146668 0.697664 -0.134564 10 1 0 -1.943973 2.497875 -0.156562 11 1 0 -1.943824 -2.498018 -0.156142 12 1 0 -4.089948 -1.242498 -0.113832 13 1 0 -4.090022 1.242234 -0.114041 14 6 0 0.615277 -1.344429 -0.153207 15 1 0 0.834587 -1.868547 -1.106263 16 1 0 0.685216 -2.140846 0.615616 17 6 0 0.615197 1.344440 -0.153434 18 1 0 0.834476 1.868411 -1.106577 19 1 0 0.685088 2.140991 0.615256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445819 0.000000 3 O 1.446526 2.490733 0.000000 4 C 3.952109 4.617685 4.976470 0.000000 5 C 2.595552 3.404091 3.652125 1.392616 0.000000 6 C 2.595552 3.404091 3.652125 2.437784 1.420077 7 C 3.952109 4.617685 4.976470 2.819149 2.437784 8 C 4.945463 5.567449 6.014405 2.429386 2.793554 9 C 4.945463 5.567449 6.014405 1.402742 2.412917 10 H 4.462491 5.061548 5.392020 1.088388 2.158839 11 H 4.462492 5.061548 5.392020 3.907526 3.428577 12 H 5.967690 6.541888 7.024239 3.415425 3.882982 13 H 5.967690 6.541887 7.024239 2.158772 3.398388 14 C 1.780516 2.638934 2.644268 3.755569 2.458014 15 H 2.430601 3.493104 2.713575 4.397058 3.159327 16 H 2.430655 2.738912 3.335147 4.481605 3.280707 17 C 1.780516 2.638934 2.644268 2.554207 1.491118 18 H 2.430601 3.493104 2.713575 2.966324 2.162077 19 H 2.430655 2.738912 3.335147 2.830839 2.163910 6 7 8 9 10 6 C 0.000000 7 C 1.392616 0.000000 8 C 2.412917 1.402742 0.000000 9 C 2.793554 2.429386 1.395538 0.000000 10 H 3.428577 3.907526 3.414627 2.165115 0.000000 11 H 2.158839 1.088388 2.165115 3.414627 4.995893 12 H 3.398388 2.158772 1.089448 2.157414 4.312473 13 H 3.882982 3.415425 2.157414 1.089448 2.486759 14 C 1.491118 2.554207 3.817106 4.280505 4.616609 15 H 2.162077 2.966324 4.262037 4.835290 5.261936 16 H 2.163910 2.830839 4.162664 4.827343 5.387637 17 C 2.458014 3.755569 4.280505 3.817106 2.807093 18 H 3.159327 4.397058 4.835290 4.262037 3.003087 19 H 3.280708 4.481605 4.827343 4.162664 2.763156 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 4.312473 2.484732 0.000000 14 C 2.807093 4.706494 5.369563 0.000000 15 H 3.003087 5.062401 5.908743 1.109555 0.000000 16 H 2.763156 4.913381 5.897502 1.109171 1.749664 17 C 4.616609 5.369563 4.706494 2.688869 3.358467 18 H 5.261936 5.908743 5.062401 3.358467 3.736958 19 H 5.387637 5.897502 4.913381 3.569812 4.366047 16 17 18 19 16 H 0.000000 17 C 3.569812 0.000000 18 H 4.366047 1.109555 0.000000 19 H 4.281837 1.109171 1.749664 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5219269 0.6809107 0.6049214 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2450812491 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_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) = -0.100772575249 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=1.30D-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 16 0.000143691 0.000000009 0.000072802 2 8 0.000837808 0.000000008 -0.000250740 3 8 -0.000572583 -0.000000063 -0.000517015 4 6 -0.000049117 -0.000021469 -0.000064712 5 6 -0.000051480 0.000009681 0.000249805 6 6 -0.000051479 -0.000009641 0.000249814 7 6 -0.000049119 0.000021455 -0.000064720 8 6 -0.000039563 -0.000009227 -0.000402598 9 6 -0.000039564 0.000009157 -0.000402592 10 1 -0.000003875 -0.000001903 -0.000005741 11 1 -0.000003875 0.000001902 -0.000005745 12 1 0.000006707 0.000003363 -0.000056849 13 1 0.000006708 -0.000003372 -0.000056845 14 6 -0.000047488 -0.000031012 0.000498399 15 1 -0.000010018 -0.000019840 0.000079365 16 1 -0.000009623 0.000039609 0.000049806 17 6 -0.000047490 0.000031093 0.000498393 18 1 -0.000010020 0.000019850 0.000079361 19 1 -0.000009620 -0.000039600 0.000049811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000837808 RMS 0.000204749 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 = 0.021218673 at pt 95 Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 18.06710 # 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 16 0 1.741583 0.000065 0.157287 2 8 0 2.128261 0.000194 1.550488 3 8 0 2.775100 0.000011 -0.854823 4 6 0 -1.939276 1.409435 -0.159036 5 6 0 -0.735017 0.709952 -0.166464 6 6 0 -0.734974 -0.710024 -0.166345 7 6 0 -1.939192 -1.409577 -0.158800 8 6 0 -3.147852 -0.697889 -0.144341 9 6 0 -3.147894 0.697677 -0.144458 10 1 0 -1.945029 2.497812 -0.158261 11 1 0 -1.944880 -2.497954 -0.157842 12 1 0 -4.091294 -1.242514 -0.130379 13 1 0 -4.091368 1.242248 -0.130587 14 6 0 0.613881 -1.344996 -0.140926 15 1 0 0.832861 -1.877968 -1.089205 16 1 0 0.682634 -2.134627 0.635085 17 6 0 0.613801 1.345009 -0.141153 18 1 0 0.832749 1.877835 -1.089521 19 1 0 0.682506 2.134775 0.634726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445867 0.000000 3 O 1.446556 2.490768 0.000000 4 C 3.954126 4.631770 4.969501 0.000000 5 C 2.596594 3.413216 3.646749 1.392685 0.000000 6 C 2.596594 3.413216 3.646749 2.437725 1.419977 7 C 3.954126 4.631770 4.969501 2.819012 2.437725 8 C 4.948202 5.585440 6.006098 2.429339 2.793615 9 C 4.948202 5.585439 6.006098 1.402701 2.413009 10 H 4.464237 5.074407 5.385520 1.088392 2.158851 11 H 4.464238 5.074408 5.385520 3.907394 3.428485 12 H 5.970696 6.561440 7.015416 3.415382 3.883043 13 H 5.970696 6.561440 7.015416 2.158764 3.398488 14 C 1.780403 2.638895 2.643778 3.755773 2.458249 15 H 2.430335 3.489059 2.711832 4.399657 3.163388 16 H 2.430345 2.735921 3.339899 4.479444 3.277781 17 C 1.780403 2.638895 2.643778 2.553952 1.491055 18 H 2.430335 3.489059 2.711832 2.961304 2.161914 19 H 2.430345 2.735921 3.339899 2.833712 2.163653 6 7 8 9 10 6 C 0.000000 7 C 1.392685 0.000000 8 C 2.413009 1.402701 0.000000 9 C 2.793615 2.429339 1.395566 0.000000 10 H 3.428485 3.907394 3.414598 2.165078 0.000000 11 H 2.158851 1.088392 2.165078 3.414598 4.995766 12 H 3.398488 2.158764 1.089447 2.157439 4.312455 13 H 3.883043 3.415382 2.157439 1.089447 2.486761 14 C 1.491055 2.553952 3.816988 4.280593 4.616870 15 H 2.161914 2.961304 4.258102 4.834553 5.266002 16 H 2.163653 2.833712 4.164654 4.827274 5.384561 17 C 2.458249 3.755773 4.280593 3.816988 2.806573 18 H 3.163388 4.399656 4.834553 4.258102 2.994606 19 H 3.277781 4.479444 4.827274 4.164654 2.768495 11 12 13 14 15 11 H 0.000000 12 H 2.486761 0.000000 13 H 4.312455 2.484762 0.000000 14 C 2.806573 4.706303 5.369665 0.000000 15 H 2.994605 5.056723 5.907853 1.109614 0.000000 16 H 2.768495 4.916522 5.897511 1.109251 1.749748 17 C 4.616870 5.369666 4.706303 2.690005 3.366656 18 H 5.266002 5.907853 5.056723 3.366656 3.755803 19 H 5.384562 5.897511 4.916522 3.565831 4.369972 16 17 18 19 16 H 0.000000 17 C 3.565831 0.000000 18 H 4.369971 1.109614 0.000000 19 H 4.269402 1.109251 1.749748 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5225891 0.6803189 0.6043471 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2108495606 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_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) = -0.100876006204 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.53D-05 Max=3.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.86D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000131115 0.000000011 0.000068064 2 8 0.000776306 -0.000000006 -0.000247606 3 8 -0.000547791 -0.000000051 -0.000473524 4 6 -0.000043093 -0.000021092 -0.000060782 5 6 -0.000047989 0.000009998 0.000232692 6 6 -0.000047990 -0.000009963 0.000232686 7 6 -0.000043093 0.000021080 -0.000060775 8 6 -0.000030974 -0.000009108 -0.000375559 9 6 -0.000030974 0.000009043 -0.000375578 10 1 -0.000003392 -0.000001873 -0.000005389 11 1 -0.000003392 0.000001872 -0.000005381 12 1 0.000007557 0.000003345 -0.000052939 13 1 0.000007556 -0.000003353 -0.000052945 14 6 -0.000043336 -0.000028352 0.000467188 15 1 -0.000009576 -0.000017263 0.000076213 16 1 -0.000009010 0.000038782 0.000045112 17 6 -0.000043337 0.000028428 0.000467186 18 1 -0.000009575 0.000017282 0.000076213 19 1 -0.000009010 -0.000038778 0.000045124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000776306 RMS 0.000191335 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 = 0.022858140 at pt 95 Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 18.31132 # 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 16 0 1.742432 0.000065 0.157856 2 8 0 2.143904 0.000194 1.546916 3 8 0 2.765197 0.000010 -0.865155 4 6 0 -1.940299 1.409370 -0.160647 5 6 0 -0.735931 0.709906 -0.160335 6 6 0 -0.735889 -0.709976 -0.160215 7 6 0 -1.940215 -1.409513 -0.160410 8 6 0 -3.148946 -0.697903 -0.154220 9 6 0 -3.148988 0.697689 -0.154337 10 1 0 -1.946011 2.497752 -0.159968 11 1 0 -1.945862 -2.497894 -0.159547 12 1 0 -4.092461 -1.242529 -0.146890 13 1 0 -4.092535 1.242260 -0.147099 14 6 0 0.612495 -1.345533 -0.128609 15 1 0 0.831165 -1.887355 -1.071996 16 1 0 0.680058 -2.128269 0.654569 17 6 0 0.612414 1.345548 -0.128835 18 1 0 0.831052 1.887225 -1.072313 19 1 0 0.679931 2.128419 0.654211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445914 0.000000 3 O 1.446581 2.490801 0.000000 4 C 3.956020 4.645672 4.962290 0.000000 5 C 2.597577 3.422257 3.641239 1.392750 0.000000 6 C 2.597577 3.422257 3.641239 2.437670 1.419882 7 C 3.956020 4.645672 4.962290 2.818883 2.437670 8 C 4.950771 5.603166 5.997466 2.429294 2.793672 9 C 4.950771 5.603166 5.997466 1.402661 2.413095 10 H 4.465877 5.087106 5.378799 1.088396 2.158862 11 H 4.465877 5.087106 5.378799 3.907269 3.428398 12 H 5.973516 6.580698 7.006231 3.415342 3.883101 13 H 5.973516 6.580698 7.006231 2.158756 3.398583 14 C 1.780297 2.638859 2.643315 3.755966 2.458473 15 H 2.430082 3.484942 2.710242 4.402269 3.167441 16 H 2.430055 2.733035 3.344687 4.477247 3.274802 17 C 1.780297 2.638859 2.643315 2.553710 1.490996 18 H 2.430082 3.484942 2.710242 2.956327 2.161764 19 H 2.430055 2.733035 3.344687 2.836659 2.163408 6 7 8 9 10 6 C 0.000000 7 C 1.392750 0.000000 8 C 2.413095 1.402661 0.000000 9 C 2.793672 2.429294 1.395592 0.000000 10 H 3.428398 3.907269 3.414571 2.165043 0.000000 11 H 2.158862 1.088396 2.165043 3.414571 4.995646 12 H 3.398583 2.158756 1.089446 2.157462 4.312438 13 H 3.883101 3.415342 2.157462 1.089446 2.486763 14 C 1.490996 2.553710 3.816873 4.280674 4.617117 15 H 2.161764 2.956327 4.254221 4.833857 5.270072 16 H 2.163408 2.836659 4.166697 4.827211 5.381428 17 C 2.458473 3.755966 4.280674 3.816873 2.806079 18 H 3.167441 4.402269 4.833857 4.254221 2.986168 19 H 3.274802 4.477247 4.827210 4.166697 2.773962 11 12 13 14 15 11 H 0.000000 12 H 2.486763 0.000000 13 H 4.312438 2.484790 0.000000 14 C 2.806079 4.706119 5.369760 0.000000 15 H 2.986168 5.051110 5.907009 1.109670 0.000000 16 H 2.773962 4.919737 5.897524 1.109327 1.749828 17 C 4.617117 5.369760 4.706119 2.691081 3.374770 18 H 5.270073 5.907009 5.051110 3.374770 3.774580 19 H 5.381428 5.897524 4.919737 3.561699 4.373684 16 17 18 19 16 H 0.000000 17 C 3.561699 0.000000 18 H 4.373684 1.109670 0.000000 19 H 4.256688 1.109327 1.749828 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5232043 0.6797640 0.6038085 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1787247377 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_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) = -0.100972482729 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.01D-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= 31 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 16 0.000119420 0.000000006 0.000063444 2 8 0.000716221 0.000000006 -0.000243495 3 8 -0.000522124 -0.000000053 -0.000431321 4 6 -0.000037578 -0.000020737 -0.000056838 5 6 -0.000044605 0.000010235 0.000215967 6 6 -0.000044604 -0.000010198 0.000215980 7 6 -0.000037582 0.000020725 -0.000056843 8 6 -0.000023098 -0.000009063 -0.000349058 9 6 -0.000023099 0.000009002 -0.000349040 10 1 -0.000002944 -0.000001845 -0.000005025 11 1 -0.000002944 0.000001844 -0.000005033 12 1 0.000008321 0.000003327 -0.000049123 13 1 0.000008323 -0.000003336 -0.000049115 14 6 -0.000039294 -0.000025844 0.000436244 15 1 -0.000009151 -0.000014734 0.000073031 16 1 -0.000008408 0.000037901 0.000040479 17 6 -0.000039297 0.000025918 0.000436239 18 1 -0.000009154 0.000014736 0.000073028 19 1 -0.000008404 -0.000037892 0.000040478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000716221 RMS 0.000178167 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 = 0.024699005 at pt 95 Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 18.55553 # 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 16 0 1.743223 0.000065 0.158421 2 8 0 2.159453 0.000194 1.543180 3 8 0 2.755108 0.000008 -0.875381 4 6 0 -1.941247 1.409310 -0.162264 5 6 0 -0.736824 0.709862 -0.154221 6 6 0 -0.736782 -0.709931 -0.154102 7 6 0 -1.941163 -1.409453 -0.162028 8 6 0 -3.149908 -0.697916 -0.164085 9 6 0 -3.149949 0.697701 -0.164202 10 1 0 -1.946919 2.497695 -0.161678 11 1 0 -1.946770 -2.497838 -0.161258 12 1 0 -4.093449 -1.242544 -0.163368 13 1 0 -4.093523 1.242272 -0.163577 14 6 0 0.611119 -1.346039 -0.116256 15 1 0 0.829499 -1.896704 -1.054638 16 1 0 0.677491 -2.121771 0.674062 17 6 0 0.611039 1.346056 -0.116483 18 1 0 0.829386 1.896576 -1.054957 19 1 0 0.677365 2.121925 0.673705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445962 0.000000 3 O 1.446603 2.490832 0.000000 4 C 3.957793 4.659387 4.954838 0.000000 5 C 2.598498 3.431213 3.635596 1.392812 0.000000 6 C 2.598498 3.431213 3.635596 2.437619 1.419793 7 C 3.957793 4.659387 4.954837 2.818762 2.437619 8 C 4.953172 5.620625 5.988510 2.429252 2.793726 9 C 4.953172 5.620625 5.988510 1.402624 2.413176 10 H 4.467411 5.099641 5.371859 1.088400 2.158873 11 H 4.467411 5.099642 5.371859 3.907152 3.428317 12 H 5.976149 6.599658 6.996687 3.415304 3.883156 13 H 5.976149 6.599658 6.996687 2.158749 3.398672 14 C 1.780198 2.638828 2.642878 3.756146 2.458683 15 H 2.429843 3.480756 2.708805 4.404894 3.171483 16 H 2.429785 2.730259 3.349510 4.475015 3.271771 17 C 1.780197 2.638828 2.642878 2.553480 1.490941 18 H 2.429843 3.480756 2.708805 2.951395 2.161627 19 H 2.429785 2.730259 3.349509 2.839682 2.163172 6 7 8 9 10 6 C 0.000000 7 C 1.392812 0.000000 8 C 2.413176 1.402624 0.000000 9 C 2.793726 2.429252 1.395617 0.000000 10 H 3.428317 3.907152 3.414545 2.165010 0.000000 11 H 2.158873 1.088400 2.165010 3.414545 4.995533 12 H 3.398672 2.158749 1.089445 2.157485 4.312422 13 H 3.883156 3.415304 2.157485 1.089445 2.486765 14 C 1.490941 2.553480 3.816762 4.280749 4.617349 15 H 2.161627 2.951395 4.250395 4.833200 5.274146 16 H 2.163172 2.839682 4.168793 4.827153 5.378239 17 C 2.458683 3.756146 4.280749 3.816762 2.805613 18 H 3.171483 4.404894 4.833200 4.250395 2.977778 19 H 3.271771 4.475015 4.827153 4.168793 2.779556 11 12 13 14 15 11 H 0.000000 12 H 2.486765 0.000000 13 H 4.312422 2.484816 0.000000 14 C 2.805613 4.705942 5.369847 0.000000 15 H 2.977777 5.045563 5.906209 1.109722 0.000000 16 H 2.779556 4.923028 5.897542 1.109400 1.749904 17 C 4.617349 5.369847 4.705942 2.692095 3.382803 18 H 5.274146 5.906209 5.045563 3.382803 3.793280 19 H 5.378239 5.897542 4.923028 3.557415 4.377179 16 17 18 19 16 H 0.000000 17 C 3.557415 0.000000 18 H 4.377178 1.109722 0.000000 19 H 4.243695 1.109400 1.749904 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5237737 0.6792457 0.6033055 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1487030935 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_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) = -0.101062117178 A.U. after 12 cycles NFock= 11 Conv=0.82D-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=1.52D-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 16 0.000108658 0.000000013 0.000058908 2 8 0.000657492 -0.000000008 -0.000238482 3 8 -0.000495680 -0.000000047 -0.000390289 4 6 -0.000032461 -0.000020406 -0.000052898 5 6 -0.000041378 0.000010477 0.000199638 6 6 -0.000041378 -0.000010450 0.000199626 7 6 -0.000032460 0.000020395 -0.000052898 8 6 -0.000015970 -0.000008996 -0.000323001 9 6 -0.000015970 0.000008941 -0.000323027 10 1 -0.000002531 -0.000001819 -0.000004679 11 1 -0.000002530 0.000001818 -0.000004672 12 1 0.000009009 0.000003312 -0.000045370 13 1 0.000009008 -0.000003318 -0.000045377 14 6 -0.000035346 -0.000023475 0.000405556 15 1 -0.000008751 -0.000012225 0.000069817 16 1 -0.000007808 0.000036956 0.000035883 17 6 -0.000035347 0.000023537 0.000405553 18 1 -0.000008750 0.000012246 0.000069815 19 1 -0.000007807 -0.000036953 0.000035898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000657492 RMS 0.000165235 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 = 0.026796647 at pt 95 Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 18.79975 # 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 16 0 1.743954 0.000065 0.158983 2 8 0 2.174906 0.000194 1.539282 3 8 0 2.744836 0.000007 -0.885500 4 6 0 -1.942118 1.409253 -0.163887 5 6 0 -0.737696 0.709820 -0.148122 6 6 0 -0.737654 -0.709889 -0.148002 7 6 0 -1.942034 -1.409396 -0.163650 8 6 0 -3.150737 -0.697929 -0.173935 9 6 0 -3.150779 0.697712 -0.174052 10 1 0 -1.947752 2.497642 -0.163393 11 1 0 -1.947603 -2.497786 -0.162973 12 1 0 -4.094259 -1.242557 -0.179814 13 1 0 -4.094333 1.242283 -0.180023 14 6 0 0.609755 -1.346513 -0.103872 15 1 0 0.827862 -1.906009 -1.037135 16 1 0 0.674935 -2.115135 0.693557 17 6 0 0.609675 1.346532 -0.104098 18 1 0 0.827749 1.905884 -1.037456 19 1 0 0.674808 2.115292 0.693202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446009 0.000000 3 O 1.446620 2.490861 0.000000 4 C 3.959443 4.672913 4.947145 0.000000 5 C 2.599357 3.440080 3.629820 1.392870 0.000000 6 C 2.599357 3.440080 3.629820 2.437570 1.419710 7 C 3.959443 4.672913 4.947145 2.818649 2.437570 8 C 4.955404 5.637815 5.979233 2.429213 2.793777 9 C 4.955404 5.637815 5.979233 1.402588 2.413252 10 H 4.468838 5.112011 5.364700 1.088404 2.158883 11 H 4.468838 5.112011 5.364700 3.907043 3.428240 12 H 5.978597 6.618319 6.986786 3.415268 3.883206 13 H 5.978597 6.618319 6.986786 2.158742 3.398756 14 C 1.780105 2.638801 2.642467 3.756316 2.458880 15 H 2.429618 3.476501 2.707523 4.407529 3.175513 16 H 2.429536 2.727596 3.354362 4.472749 3.268688 17 C 1.780105 2.638801 2.642467 2.553264 1.490889 18 H 2.429618 3.476501 2.707523 2.946511 2.161504 19 H 2.429536 2.727596 3.354362 2.842780 2.162948 6 7 8 9 10 6 C 0.000000 7 C 1.392870 0.000000 8 C 2.413252 1.402588 0.000000 9 C 2.793777 2.429213 1.395641 0.000000 10 H 3.428240 3.907043 3.414522 2.164979 0.000000 11 H 2.158883 1.088404 2.164979 3.414522 4.995428 12 H 3.398756 2.158742 1.089444 2.157506 4.312407 13 H 3.883206 3.415268 2.157506 1.089444 2.486767 14 C 1.490889 2.553264 3.816657 4.280817 4.617566 15 H 2.161504 2.946511 4.246625 4.832583 5.278219 16 H 2.162948 2.842780 4.170944 4.827104 5.374994 17 C 2.458880 3.756316 4.280817 3.816657 2.805174 18 H 3.175513 4.407529 4.832583 4.246625 2.969439 19 H 3.268688 4.472749 4.827104 4.170944 2.785277 11 12 13 14 15 11 H 0.000000 12 H 2.486767 0.000000 13 H 4.312407 2.484840 0.000000 14 C 2.805174 4.705775 5.369926 0.000000 15 H 2.969439 5.040084 5.905454 1.109769 0.000000 16 H 2.785277 4.926395 5.897568 1.109468 1.749976 17 C 4.617566 5.369926 4.705775 2.693046 3.390750 18 H 5.278220 5.905454 5.040083 3.390750 3.811892 19 H 5.374994 5.897568 4.926395 3.552978 4.380451 16 17 18 19 16 H 0.000000 17 C 3.552978 0.000000 18 H 4.380451 1.109769 0.000000 19 H 4.230427 1.109468 1.749976 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5242984 0.6787640 0.6028379 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1207846198 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_IRC.chk" B after Tr= -0.000128 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) = -0.101145015396 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 16 0.000098778 0.000000001 0.000054438 2 8 0.000600102 0.000000005 -0.000232512 3 8 -0.000468432 -0.000000042 -0.000350444 4 6 -0.000027751 -0.000020097 -0.000048970 5 6 -0.000038293 0.000010706 0.000183638 6 6 -0.000038291 -0.000010674 0.000183649 7 6 -0.000027755 0.000020087 -0.000048972 8 6 -0.000009554 -0.000008934 -0.000297444 9 6 -0.000009555 0.000008883 -0.000297426 10 1 -0.000002151 -0.000001794 -0.000004317 11 1 -0.000002151 0.000001793 -0.000004323 12 1 0.000009616 0.000003297 -0.000041701 13 1 0.000009618 -0.000003304 -0.000041695 14 6 -0.000031511 -0.000021257 0.000375117 15 1 -0.000008364 -0.000009772 0.000066567 16 1 -0.000007214 0.000035957 0.000031359 17 6 -0.000031513 0.000021322 0.000375113 18 1 -0.000008367 0.000009773 0.000066566 19 1 -0.000007210 -0.000035951 0.000031357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000600102 RMS 0.000152527 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 = 0.000000012 at pt 64 Maximum DWI gradient std dev = 0.029196446 at pt 143 Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 19.04397 # 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 16 0 1.744627 0.000065 0.159542 2 8 0 2.190259 0.000195 1.535221 3 8 0 2.734383 0.000006 -0.895509 4 6 0 -1.942914 1.409200 -0.165515 5 6 0 -0.738547 0.709782 -0.142036 6 6 0 -0.738504 -0.709850 -0.141916 7 6 0 -1.942830 -1.409344 -0.165278 8 6 0 -3.151434 -0.697941 -0.183771 9 6 0 -3.151476 0.697722 -0.183888 10 1 0 -1.948511 2.497593 -0.165111 11 1 0 -1.948362 -2.497737 -0.164691 12 1 0 -4.094890 -1.242570 -0.196228 13 1 0 -4.094965 1.242292 -0.196437 14 6 0 0.608402 -1.346955 -0.091456 15 1 0 0.826254 -1.915264 -1.019491 16 1 0 0.672389 -2.108362 0.713049 17 6 0 0.608321 1.346976 -0.091683 18 1 0 0.826139 1.915142 -1.019813 19 1 0 0.672263 2.108523 0.712694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446056 0.000000 3 O 1.446634 2.490887 0.000000 4 C 3.960970 4.686247 4.939213 0.000000 5 C 2.600154 3.448855 3.623913 1.392924 0.000000 6 C 2.600154 3.448856 3.623913 2.437526 1.419632 7 C 3.960970 4.686247 4.939213 2.818544 2.437526 8 C 4.957468 5.654733 5.969635 2.429176 2.793824 9 C 4.957468 5.654733 5.969635 1.402555 2.413322 10 H 4.470158 5.124212 5.357324 1.088407 2.158892 11 H 4.470158 5.124212 5.357324 3.906941 3.428169 12 H 5.980860 6.636677 6.976529 3.415235 3.883253 13 H 5.980860 6.636677 6.976529 2.158735 3.398833 14 C 1.780020 2.638780 2.642083 3.756473 2.459064 15 H 2.429407 3.472181 2.706398 4.410173 3.179528 16 H 2.429307 2.725052 3.359240 4.470451 3.265554 17 C 1.780020 2.638780 2.642083 2.553062 1.490840 18 H 2.429407 3.472181 2.706398 2.941676 2.161395 19 H 2.429307 2.725052 3.359240 2.845954 2.162735 6 7 8 9 10 6 C 0.000000 7 C 1.392924 0.000000 8 C 2.413322 1.402555 0.000000 9 C 2.793824 2.429176 1.395663 0.000000 10 H 3.428169 3.906941 3.414500 2.164951 0.000000 11 H 2.158892 1.088407 2.164951 3.414500 4.995330 12 H 3.398833 2.158735 1.089443 2.157525 4.312393 13 H 3.883253 3.415235 2.157525 1.089443 2.486770 14 C 1.490840 2.553062 3.816557 4.280879 4.617768 15 H 2.161395 2.941676 4.242912 4.832004 5.282291 16 H 2.162735 2.845954 4.173152 4.827064 5.371695 17 C 2.459064 3.756473 4.280879 3.816557 2.804765 18 H 3.179527 4.410173 4.832003 4.242912 2.961157 19 H 3.265555 4.470451 4.827064 4.173152 2.791124 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 4.312393 2.484862 0.000000 14 C 2.804765 4.705617 5.369998 0.000000 15 H 2.961157 5.034674 5.904741 1.109812 0.000000 16 H 2.791125 4.929841 5.897602 1.109533 1.750044 17 C 4.617768 5.369998 4.705617 2.693931 3.398607 18 H 5.282290 5.904741 5.034674 3.398607 3.830406 19 H 5.371695 5.897602 4.929841 3.548388 4.383496 16 17 18 19 16 H 0.000000 17 C 3.548388 0.000000 18 H 4.383496 1.109812 0.000000 19 H 4.216885 1.109533 1.750044 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5247794 0.6783188 0.6024057 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0949675130 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_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) = -0.101221276482 A.U. after 12 cycles NFock= 11 Conv=0.81D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.48D-05 Max=3.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 54 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 16 0.000089736 0.000000016 0.000050028 2 8 0.000544007 -0.000000012 -0.000225614 3 8 -0.000440394 -0.000000041 -0.000311737 4 6 -0.000023392 -0.000019811 -0.000045037 5 6 -0.000035379 0.000010965 0.000167975 6 6 -0.000035379 -0.000010941 0.000167969 7 6 -0.000023390 0.000019801 -0.000045038 8 6 -0.000003861 -0.000008824 -0.000272275 9 6 -0.000003862 0.000008777 -0.000272299 10 1 -0.000001806 -0.000001771 -0.000003969 11 1 -0.000001806 0.000001770 -0.000003963 12 1 0.000010151 0.000003283 -0.000038090 13 1 0.000010150 -0.000003288 -0.000038097 14 6 -0.000027764 -0.000019185 0.000344913 15 1 -0.000007999 -0.000007343 0.000063285 16 1 -0.000006626 0.000034893 0.000026870 17 6 -0.000027764 0.000019238 0.000344911 18 1 -0.000007998 0.000007361 0.000063284 19 1 -0.000006625 -0.000034891 0.000026883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000544007 RMS 0.000140031 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 = 0.031974189 at pt 143 Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 19.28819 # 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 16 0 1.745242 0.000066 0.160097 2 8 0 2.205510 0.000194 1.530997 3 8 0 2.723749 0.000005 -0.905408 4 6 0 -1.943633 1.409152 -0.167146 5 6 0 -0.739375 0.709746 -0.135962 6 6 0 -0.739333 -0.709813 -0.135842 7 6 0 -1.943549 -1.409296 -0.166909 8 6 0 -3.151999 -0.697952 -0.193593 9 6 0 -3.152041 0.697731 -0.193711 10 1 0 -1.949196 2.497548 -0.166832 11 1 0 -1.949047 -2.497692 -0.166411 12 1 0 -4.095345 -1.242581 -0.212612 13 1 0 -4.095419 1.242301 -0.212822 14 6 0 0.607060 -1.347363 -0.079014 15 1 0 0.824672 -1.924466 -1.001709 16 1 0 0.669857 -2.101455 0.732529 17 6 0 0.606980 1.347386 -0.079240 18 1 0 0.824557 1.924347 -1.002032 19 1 0 0.669731 2.101618 0.732176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446103 0.000000 3 O 1.446643 2.490911 0.000000 4 C 3.962374 4.699387 4.931042 0.000000 5 C 2.600888 3.457537 3.617873 1.392974 0.000000 6 C 2.600888 3.457537 3.617873 2.437485 1.419560 7 C 3.962374 4.699387 4.931042 2.818447 2.437485 8 C 4.959364 5.671378 5.959718 2.429143 2.793867 9 C 4.959364 5.671378 5.959718 1.402524 2.413387 10 H 4.471372 5.136242 5.349731 1.088411 2.158901 11 H 4.471372 5.136241 5.349732 3.906847 3.428104 12 H 5.982937 6.654731 6.965919 3.415204 3.883297 13 H 5.982937 6.654731 6.965919 2.158729 3.398905 14 C 1.779942 2.638766 2.641723 3.756617 2.459234 15 H 2.429210 3.467799 2.705431 4.412823 3.183525 16 H 2.429098 2.722630 3.364141 4.468121 3.262371 17 C 1.779942 2.638766 2.641723 2.552874 1.490796 18 H 2.429210 3.467799 2.705431 2.936892 2.161299 19 H 2.429098 2.722630 3.364141 2.849204 2.162533 6 7 8 9 10 6 C 0.000000 7 C 1.392974 0.000000 8 C 2.413387 1.402524 0.000000 9 C 2.793867 2.429143 1.395683 0.000000 10 H 3.428104 3.906847 3.414480 2.164925 0.000000 11 H 2.158901 1.088411 2.164925 3.414480 4.995240 12 H 3.398905 2.158729 1.089442 2.157543 4.312380 13 H 3.883297 3.415204 2.157543 1.089442 2.486772 14 C 1.490796 2.552874 3.816463 4.280935 4.617954 15 H 2.161299 2.936892 4.239257 4.831462 5.286356 16 H 2.162533 2.849204 4.175417 4.827035 5.368344 17 C 2.459234 3.756617 4.280935 3.816463 2.804385 18 H 3.183526 4.412823 4.831462 4.239257 2.952935 19 H 3.262371 4.468120 4.827035 4.175417 2.797098 11 12 13 14 15 11 H 0.000000 12 H 2.486772 0.000000 13 H 4.312380 2.484883 0.000000 14 C 2.804385 4.705470 5.370063 0.000000 15 H 2.952935 5.029335 5.904071 1.109851 0.000000 16 H 2.797097 4.933367 5.897648 1.109594 1.750107 17 C 4.617954 5.370063 4.705470 2.694749 3.406369 18 H 5.286357 5.904071 5.029335 3.406370 3.848812 19 H 5.368343 5.897648 4.933367 3.543646 4.386310 16 17 18 19 16 H 0.000000 17 C 3.543646 0.000000 18 H 4.386310 1.109851 0.000000 19 H 4.203073 1.109594 1.750107 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5252177 0.6779100 0.6020089 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0712487428 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_IRC.chk" B after Tr= -0.000115 0.000000 0.000431 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) = -0.101290992656 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=3.28D-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=1.38D-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 16 0.000081572 -0.000000003 0.000045759 2 8 0.000489133 0.000000005 -0.000217882 3 8 -0.000411590 -0.000000033 -0.000274124 4 6 -0.000019445 -0.000019547 -0.000041128 5 6 -0.000032595 0.000011193 0.000152607 6 6 -0.000032595 -0.000011167 0.000152615 7 6 -0.000019449 0.000019539 -0.000041128 8 6 0.000001167 -0.000008736 -0.000247556 9 6 0.000001166 0.000008696 -0.000247535 10 1 -0.000001491 -0.000001751 -0.000003608 11 1 -0.000001492 0.000001750 -0.000003615 12 1 0.000010611 0.000003269 -0.000034548 13 1 0.000010613 -0.000003275 -0.000034541 14 6 -0.000024112 -0.000017257 0.000314925 15 1 -0.000007645 -0.000004971 0.000059968 16 1 -0.000006045 0.000033775 0.000022452 17 6 -0.000024114 0.000017312 0.000314923 18 1 -0.000007648 0.000004972 0.000059967 19 1 -0.000006042 -0.000033771 0.000022450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489133 RMS 0.000127740 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 = 0.035234532 at pt 143 Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 19.53241 # 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 16 0 1.745797 0.000066 0.160648 2 8 0 2.220657 0.000195 1.526611 3 8 0 2.712937 0.000004 -0.915193 4 6 0 -1.944275 1.409107 -0.168780 5 6 0 -0.740181 0.709714 -0.129899 6 6 0 -0.740139 -0.709780 -0.129779 7 6 0 -1.944191 -1.409251 -0.168543 8 6 0 -3.152433 -0.697962 -0.203402 9 6 0 -3.152475 0.697740 -0.203519 10 1 0 -1.949806 2.497506 -0.168553 11 1 0 -1.949657 -2.497651 -0.168134 12 1 0 -4.095623 -1.242592 -0.228967 13 1 0 -4.095697 1.242309 -0.229176 14 6 0 0.605730 -1.347737 -0.066545 15 1 0 0.823116 -1.933609 -0.983793 16 1 0 0.667339 -2.094413 0.751994 17 6 0 0.605650 1.347762 -0.066771 18 1 0 0.823001 1.933492 -0.984118 19 1 0 0.667214 2.094580 0.751641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446149 0.000000 3 O 1.446649 2.490933 0.000000 4 C 3.963654 4.712329 4.922634 0.000000 5 C 2.601558 3.466122 3.611703 1.393020 0.000000 6 C 2.601558 3.466122 3.611703 2.437447 1.419494 7 C 3.963654 4.712329 4.922634 2.818358 2.437447 8 C 4.961092 5.687747 5.949484 2.429112 2.793907 9 C 4.961092 5.687747 5.949484 1.402496 2.413446 10 H 4.472479 5.148097 5.341924 1.088414 2.158909 11 H 4.472479 5.148098 5.341924 3.906762 3.428044 12 H 5.984830 6.672478 6.954958 3.415176 3.883337 13 H 5.984830 6.672478 6.954958 2.158723 3.398971 14 C 1.779871 2.638760 2.641388 3.756750 2.459389 15 H 2.429029 3.463357 2.704623 4.415478 3.187505 16 H 2.428910 2.720333 3.369060 4.465760 3.259138 17 C 1.779871 2.638760 2.641388 2.552702 1.490755 18 H 2.429029 3.463357 2.704623 2.932162 2.161217 19 H 2.428910 2.720333 3.369060 2.852530 2.162343 6 7 8 9 10 6 C 0.000000 7 C 1.393020 0.000000 8 C 2.413446 1.402496 0.000000 9 C 2.793907 2.429112 1.395703 0.000000 10 H 3.428044 3.906762 3.414462 2.164900 0.000000 11 H 2.158909 1.088414 2.164900 3.414462 4.995158 12 H 3.398971 2.158723 1.089441 2.157560 4.312368 13 H 3.883337 3.415176 2.157560 1.089441 2.486774 14 C 1.490755 2.552702 3.816376 4.280986 4.618124 15 H 2.161218 2.932162 4.235661 4.830957 5.290415 16 H 2.162343 2.852530 4.177740 4.827018 5.364940 17 C 2.459389 3.756750 4.280986 3.816376 2.804037 18 H 3.187505 4.415478 4.830957 4.235661 2.944777 19 H 3.259138 4.465760 4.827018 4.177740 2.803195 11 12 13 14 15 11 H 0.000000 12 H 2.486774 0.000000 13 H 4.312368 2.484901 0.000000 14 C 2.804037 4.705333 5.370122 0.000000 15 H 2.944777 5.024068 5.903442 1.109886 0.000000 16 H 2.803195 4.936972 5.897705 1.109651 1.750166 17 C 4.618124 5.370122 4.705333 2.695499 3.414032 18 H 5.290415 5.903442 5.024068 3.414032 3.867101 19 H 5.364940 5.897706 4.936972 3.538751 4.388888 16 17 18 19 16 H 0.000000 17 C 3.538750 0.000000 18 H 4.388888 1.109886 0.000000 19 H 4.188993 1.109651 1.750166 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5256142 0.6775377 0.6016474 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0496306196 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_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) = -0.101354249176 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-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 16 0.000074141 0.000000014 0.000041573 2 8 0.000435492 -0.000000013 -0.000209175 3 8 -0.000381938 -0.000000034 -0.000237662 4 6 -0.000015892 -0.000019305 -0.000037216 5 6 -0.000029949 0.000011399 0.000137519 6 6 -0.000029949 -0.000011379 0.000137521 7 6 -0.000015891 0.000019298 -0.000037221 8 6 0.000005537 -0.000008656 -0.000223164 9 6 0.000005537 0.000008618 -0.000223183 10 1 -0.000001211 -0.000001731 -0.000003270 11 1 -0.000001210 0.000001731 -0.000003264 12 1 0.000011004 0.000003258 -0.000031057 13 1 0.000011002 -0.000003262 -0.000031061 14 6 -0.000020557 -0.000015498 0.000285140 15 1 -0.000007309 -0.000002629 0.000056612 16 1 -0.000005472 0.000032595 0.000018074 17 6 -0.000020557 0.000015542 0.000285136 18 1 -0.000007307 0.000002646 0.000056612 19 1 -0.000005471 -0.000032593 0.000018087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000435492 RMS 0.000115640 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 = 0.039095912 at pt 143 Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 19.77663 # 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 16 0 1.746294 0.000066 0.161195 2 8 0 2.235697 0.000195 1.522063 3 8 0 2.701948 0.000003 -0.924865 4 6 0 -1.944841 1.409067 -0.170416 5 6 0 -0.740965 0.709685 -0.123846 6 6 0 -0.740923 -0.709750 -0.123726 7 6 0 -1.944757 -1.409211 -0.170179 8 6 0 -3.152735 -0.697972 -0.213196 9 6 0 -3.152777 0.697748 -0.213313 10 1 0 -1.950341 2.497469 -0.170277 11 1 0 -1.950192 -2.497614 -0.169856 12 1 0 -4.095725 -1.242602 -0.245294 13 1 0 -4.095799 1.242316 -0.245503 14 6 0 0.604412 -1.348077 -0.054052 15 1 0 0.821586 -1.942687 -0.965747 16 1 0 0.664838 -2.087240 0.771435 17 6 0 0.604332 1.348104 -0.054279 18 1 0 0.821470 1.942574 -0.966073 19 1 0 0.664714 2.087410 0.771085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446194 0.000000 3 O 1.446651 2.490953 0.000000 4 C 3.964811 4.725072 4.913990 0.000000 5 C 2.602165 3.474609 3.605402 1.393062 0.000000 6 C 2.602165 3.474609 3.605402 2.437413 1.419434 7 C 3.964811 4.725072 4.913990 2.818278 2.437413 8 C 4.962652 5.703837 5.938935 2.429084 2.793943 9 C 4.962652 5.703837 5.938935 1.402470 2.413500 10 H 4.473478 5.159778 5.333904 1.088416 2.158916 11 H 4.473478 5.159777 5.333904 3.906684 3.427989 12 H 5.986538 6.689917 6.943647 3.415150 3.883373 13 H 5.986538 6.689917 6.943647 2.158718 3.399030 14 C 1.779807 2.638762 2.641077 3.756870 2.459531 15 H 2.428862 3.458858 2.703974 4.418135 3.191463 16 H 2.428742 2.718165 3.373993 4.463370 3.255856 17 C 1.779807 2.638762 2.641077 2.552545 1.490718 18 H 2.428862 3.458858 2.703974 2.927486 2.161149 19 H 2.428742 2.718165 3.373994 2.855932 2.162165 6 7 8 9 10 6 C 0.000000 7 C 1.393062 0.000000 8 C 2.413500 1.402470 0.000000 9 C 2.793943 2.429084 1.395720 0.000000 10 H 3.427989 3.906684 3.414445 2.164879 0.000000 11 H 2.158916 1.088416 2.164879 3.414445 4.995083 12 H 3.399030 2.158718 1.089441 2.157575 4.312358 13 H 3.883373 3.415150 2.157575 1.089441 2.486776 14 C 1.490718 2.552545 3.816296 4.281031 4.618278 15 H 2.161149 2.927486 4.232124 4.830488 5.294463 16 H 2.162165 2.855932 4.180123 4.827015 5.361487 17 C 2.459531 3.756870 4.281031 3.816296 2.803720 18 H 3.191464 4.418136 4.830488 4.232124 2.936688 19 H 3.255856 4.463370 4.827015 4.180123 2.809416 11 12 13 14 15 11 H 0.000000 12 H 2.486776 0.000000 13 H 4.312358 2.484918 0.000000 14 C 2.803720 4.705208 5.370174 0.000000 15 H 2.936688 5.018876 5.902852 1.109916 0.000000 16 H 2.809416 4.940659 5.897777 1.109704 1.750219 17 C 4.618278 5.370174 4.705208 2.696180 3.421590 18 H 5.294463 5.902853 5.018876 3.421590 3.885261 19 H 5.361487 5.897777 4.940659 3.533702 4.391227 16 17 18 19 16 H 0.000000 17 C 3.533703 0.000000 18 H 4.391227 1.109916 0.000000 19 H 4.174650 1.109704 1.750219 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5259698 0.6772016 0.6013210 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0301100356 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_IRC.chk" B after Tr= -0.000102 0.000000 0.000437 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) = -0.101411124113 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.43D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.44D-05 Max=3.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.77D-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 16 0.000067486 -0.000000004 0.000037459 2 8 0.000383019 0.000000005 -0.000199551 3 8 -0.000351492 -0.000000025 -0.000202263 4 6 -0.000012710 -0.000019090 -0.000033320 5 6 -0.000027438 0.000011603 0.000122665 6 6 -0.000027437 -0.000011582 0.000122665 7 6 -0.000012713 0.000019083 -0.000033322 8 6 0.000009262 -0.000008575 -0.000199160 9 6 0.000009262 0.000008543 -0.000199144 10 1 -0.000000961 -0.000001714 -0.000002913 11 1 -0.000000962 0.000001714 -0.000002918 12 1 0.000011323 0.000003246 -0.000027628 13 1 0.000011325 -0.000003251 -0.000027623 14 6 -0.000017094 -0.000013889 0.000255541 15 1 -0.000006981 -0.000000347 0.000053221 16 1 -0.000004907 0.000031359 0.000013765 17 6 -0.000017095 0.000013933 0.000255541 18 1 -0.000006984 0.000000348 0.000053221 19 1 -0.000004903 -0.000031356 0.000013763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000383019 RMS 0.000103727 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 = 0.043770303 at pt 143 Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 20.02085 # 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 16 0 1.746733 0.000066 0.161738 2 8 0 2.250627 0.000195 1.517354 3 8 0 2.690784 0.000002 -0.934420 4 6 0 -1.945330 1.409030 -0.172053 5 6 0 -0.741726 0.709658 -0.117801 6 6 0 -0.741684 -0.709722 -0.117682 7 6 0 -1.945246 -1.409175 -0.171817 8 6 0 -3.152906 -0.697981 -0.222976 9 6 0 -3.152947 0.697755 -0.223093 10 1 0 -1.950801 2.497435 -0.171999 11 1 0 -1.950652 -2.497580 -0.171580 12 1 0 -4.095650 -1.242611 -0.261594 13 1 0 -4.095724 1.242322 -0.261802 14 6 0 0.603106 -1.348381 -0.041538 15 1 0 0.820080 -1.951698 -0.947574 16 1 0 0.662355 -2.079937 0.790848 17 6 0 0.603026 1.348410 -0.041765 18 1 0 0.819963 1.951587 -0.947903 19 1 0 0.662231 2.080110 0.790498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446238 0.000000 3 O 1.446649 2.490970 0.000000 4 C 3.965845 4.737612 4.905111 0.000000 5 C 2.602708 3.482994 3.598972 1.393100 0.000000 6 C 2.602708 3.482994 3.598972 2.437382 1.419381 7 C 3.965845 4.737612 4.905111 2.818206 2.437382 8 C 4.964044 5.719647 5.928072 2.429059 2.793975 9 C 4.964044 5.719647 5.928072 1.402447 2.413548 10 H 4.474371 5.171278 5.325671 1.088418 2.158923 11 H 4.474371 5.171279 5.325671 3.906615 3.427940 12 H 5.988062 6.707045 6.931988 3.415127 3.883405 13 H 5.988062 6.707044 6.931988 2.158713 3.399084 14 C 1.779750 2.638773 2.640790 3.756977 2.459658 15 H 2.428711 3.454304 2.703486 4.420794 3.195400 16 H 2.428594 2.716131 3.378937 4.460952 3.252527 17 C 1.779750 2.638773 2.640790 2.552404 1.490686 18 H 2.428711 3.454304 2.703486 2.922868 2.161095 19 H 2.428594 2.716131 3.378937 2.859410 2.161999 6 7 8 9 10 6 C 0.000000 7 C 1.393100 0.000000 8 C 2.413548 1.402447 0.000000 9 C 2.793975 2.429059 1.395736 0.000000 10 H 3.427940 3.906615 3.414430 2.164859 0.000000 11 H 2.158923 1.088418 2.164859 3.414430 4.995016 12 H 3.399084 2.158713 1.089440 2.157589 4.312348 13 H 3.883405 3.415127 2.157589 1.089440 2.486778 14 C 1.490686 2.552404 3.816224 4.281072 4.618416 15 H 2.161095 2.922868 4.228648 4.830054 5.298498 16 H 2.161999 2.859410 4.182566 4.827026 5.357985 17 C 2.459658 3.756977 4.281072 3.816224 2.803436 18 H 3.195399 4.420794 4.830053 4.228648 2.928671 19 H 3.252527 4.460952 4.827026 4.182566 2.815759 11 12 13 14 15 11 H 0.000000 12 H 2.486778 0.000000 13 H 4.312348 2.484933 0.000000 14 C 2.803436 4.705095 5.370220 0.000000 15 H 2.928671 5.013758 5.902303 1.109941 0.000000 16 H 2.815759 4.944427 5.897864 1.109753 1.750267 17 C 4.618416 5.370220 4.705095 2.696791 3.429040 18 H 5.298498 5.902303 5.013758 3.429040 3.903285 19 H 5.357985 5.897864 4.944427 3.528502 4.393323 16 17 18 19 16 H 0.000000 17 C 3.528502 0.000000 18 H 4.393323 1.109941 0.000000 19 H 4.160047 1.109753 1.750267 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5262853 0.6769017 0.6010299 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0126855822 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_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) = -0.101461688262 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-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 16 0.000061599 0.000000015 0.000033426 2 8 0.000331670 -0.000000017 -0.000189028 3 8 -0.000320251 -0.000000027 -0.000167886 4 6 -0.000009914 -0.000018893 -0.000029442 5 6 -0.000025059 0.000011776 0.000108036 6 6 -0.000025060 -0.000011761 0.000108039 7 6 -0.000009913 0.000018888 -0.000029443 8 6 0.000012360 -0.000008503 -0.000175436 9 6 0.000012360 0.000008473 -0.000175454 10 1 -0.000000742 -0.000001698 -0.000002572 11 1 -0.000000741 0.000001698 -0.000002569 12 1 0.000011580 0.000003238 -0.000024239 13 1 0.000011578 -0.000003241 -0.000024242 14 6 -0.000013716 -0.000012438 0.000226113 15 1 -0.000006670 0.000001903 0.000049791 16 1 -0.000004349 0.000030060 0.000009496 17 6 -0.000013715 0.000012474 0.000226108 18 1 -0.000006668 -0.000001888 0.000049791 19 1 -0.000004349 -0.000030059 0.000009508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331670 RMS 0.000091998 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 = 0.049546200 at pt 143 Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 20.26507 # 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 16 0 1.747113 0.000066 0.162276 2 8 0 2.265445 0.000195 1.512483 3 8 0 2.679447 0.000001 -0.943858 4 6 0 -1.945742 1.408998 -0.173690 5 6 0 -0.742465 0.709635 -0.111764 6 6 0 -0.742422 -0.709698 -0.111645 7 6 0 -1.945658 -1.409144 -0.173453 8 6 0 -3.152945 -0.697988 -0.232743 9 6 0 -3.152987 0.697761 -0.232860 10 1 0 -1.951187 2.497405 -0.173721 11 1 0 -1.951038 -2.497551 -0.173301 12 1 0 -4.095400 -1.242619 -0.277868 13 1 0 -4.095474 1.242328 -0.278077 14 6 0 0.601813 -1.348649 -0.029006 15 1 0 0.818598 -1.960635 -0.929281 16 1 0 0.659892 -2.072507 0.810225 17 6 0 0.601733 1.348680 -0.029232 18 1 0 0.818481 1.960528 -0.929610 19 1 0 0.659768 2.072682 0.809877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446280 0.000000 3 O 1.446644 2.490985 0.000000 4 C 3.966754 4.749947 4.895998 0.000000 5 C 2.603187 3.491275 3.592414 1.393133 0.000000 6 C 2.603187 3.491275 3.592414 2.437356 1.419333 7 C 3.966754 4.749947 4.895998 2.818142 2.437356 8 C 4.965268 5.735174 5.916897 2.429037 2.794003 9 C 4.965268 5.735174 5.916896 1.402426 2.413591 10 H 4.475156 5.182599 5.317228 1.088421 2.158928 11 H 4.475156 5.182598 5.317228 3.906553 3.427897 12 H 5.989402 6.723859 6.919984 3.415107 3.883434 13 H 5.989402 6.723859 6.919984 2.158709 3.399131 14 C 1.779700 2.638795 2.640525 3.757072 2.459770 15 H 2.428576 3.449700 2.703158 4.423451 3.199311 16 H 2.428465 2.714232 3.383888 4.458508 3.249151 17 C 1.779700 2.638795 2.640525 2.552280 1.490657 18 H 2.428576 3.449700 2.703158 2.918308 2.161054 19 H 2.428465 2.714232 3.383888 2.862964 2.161846 6 7 8 9 10 6 C 0.000000 7 C 1.393133 0.000000 8 C 2.413591 1.402426 0.000000 9 C 2.794003 2.429037 1.395749 0.000000 10 H 3.427897 3.906553 3.414418 2.164842 0.000000 11 H 2.158928 1.088421 2.164842 3.414418 4.994956 12 H 3.399131 2.158709 1.089440 2.157601 4.312340 13 H 3.883434 3.415107 2.157601 1.089440 2.486780 14 C 1.490657 2.552280 3.816160 4.281107 4.618538 15 H 2.161054 2.918309 4.225233 4.829653 5.302518 16 H 2.161846 2.862964 4.185070 4.827054 5.354436 17 C 2.459770 3.757072 4.281107 3.816160 2.803185 18 H 3.199311 4.423451 4.829653 4.225233 2.920730 19 H 3.249151 4.458508 4.827054 4.185070 2.822223 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 4.312340 2.484947 0.000000 14 C 2.803185 4.704995 5.370261 0.000000 15 H 2.920730 5.008718 5.901790 1.109962 0.000000 16 H 2.822223 4.948278 5.897968 1.109798 1.750310 17 C 4.618538 5.370261 4.704995 2.697330 3.436377 18 H 5.302519 5.901791 5.008718 3.436377 3.921162 19 H 5.354435 5.897968 4.948278 3.523151 4.395173 16 17 18 19 16 H 0.000000 17 C 3.523151 0.000000 18 H 4.395173 1.109962 0.000000 19 H 4.145189 1.109798 1.750310 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5265613 0.6766381 0.6007739 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9973588305 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_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) = -0.101506005112 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.42D-05 Max=3.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.79D-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 16 0.000056398 -0.000000008 0.000029377 2 8 0.000281450 0.000000005 -0.000177472 3 8 -0.000288166 -0.000000017 -0.000134547 4 6 -0.000007471 -0.000018719 -0.000025576 5 6 -0.000022822 0.000011954 0.000093611 6 6 -0.000022820 -0.000011938 0.000093614 7 6 -0.000007474 0.000018714 -0.000025587 8 6 0.000014832 -0.000008423 -0.000152031 9 6 0.000014832 0.000008400 -0.000152020 10 1 -0.000000550 -0.000001685 -0.000002235 11 1 -0.000000552 0.000001685 -0.000002237 12 1 0.000011768 0.000003229 -0.000020894 13 1 0.000011770 -0.000003232 -0.000020892 14 6 -0.000010430 -0.000011164 0.000196825 15 1 -0.000006361 0.000004091 0.000046322 16 1 -0.000003806 0.000028707 0.000005298 17 6 -0.000010432 0.000011198 0.000196824 18 1 -0.000006362 -0.000004091 0.000046322 19 1 -0.000003802 -0.000028705 0.000005297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000288166 RMS 0.000080454 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 = 0.056868746 at pt 143 Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 20.50930 # 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 16 0 1.747434 0.000066 0.162810 2 8 0 2.280148 0.000195 1.507452 3 8 0 2.667938 -0.000001 -0.953176 4 6 0 -1.946076 1.408971 -0.175326 5 6 0 -0.743181 0.709615 -0.105733 6 6 0 -0.743138 -0.709677 -0.105614 7 6 0 -1.945992 -1.409116 -0.175090 8 6 0 -3.152853 -0.697995 -0.242497 9 6 0 -3.152895 0.697766 -0.242614 10 1 0 -1.951498 2.497380 -0.175441 11 1 0 -1.951349 -2.497526 -0.175022 12 1 0 -4.094974 -1.242626 -0.294118 13 1 0 -4.095048 1.242332 -0.294326 14 6 0 0.600532 -1.348882 -0.016456 15 1 0 0.817138 -1.969495 -0.910869 16 1 0 0.657450 -2.064950 0.829563 17 6 0 0.600452 1.348915 -0.016683 18 1 0 0.817020 1.969390 -0.911201 19 1 0 0.657327 2.065129 0.829215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446321 0.000000 3 O 1.446635 2.490999 0.000000 4 C 3.967539 4.762076 4.886654 0.000000 5 C 2.603601 3.499451 3.585728 1.393162 0.000000 6 C 2.603601 3.499451 3.585728 2.437332 1.419292 7 C 3.967539 4.762076 4.886653 2.818087 2.437332 8 C 4.966324 5.750417 5.905411 2.429018 2.794028 9 C 4.966324 5.750416 5.905411 1.402409 2.413628 10 H 4.475834 5.193736 5.308575 1.088422 2.158933 11 H 4.475834 5.193736 5.308575 3.906500 3.427860 12 H 5.990559 6.740358 6.907637 3.415089 3.883459 13 H 5.990559 6.740358 6.907637 2.158705 3.399172 14 C 1.779657 2.638828 2.640283 3.757154 2.459867 15 H 2.428458 3.445047 2.702991 4.426105 3.203196 16 H 2.428357 2.712473 3.388841 4.456038 3.245729 17 C 1.779657 2.638828 2.640283 2.552172 1.490631 18 H 2.428457 3.445047 2.702990 2.913809 2.161027 19 H 2.428357 2.712473 3.388840 2.866593 2.161705 6 7 8 9 10 6 C 0.000000 7 C 1.393162 0.000000 8 C 2.413628 1.402409 0.000000 9 C 2.794028 2.429018 1.395762 0.000000 10 H 3.427860 3.906500 3.414406 2.164827 0.000000 11 H 2.158933 1.088422 2.164827 3.414406 4.994905 12 H 3.399172 2.158705 1.089439 2.157611 4.312333 13 H 3.883459 3.415089 2.157611 1.089439 2.486782 14 C 1.490631 2.552172 3.816104 4.281137 4.618643 15 H 2.161027 2.913809 4.221879 4.829286 5.306521 16 H 2.161705 2.866593 4.187635 4.827100 5.350841 17 C 2.459867 3.757154 4.281137 3.816104 2.802967 18 H 3.203196 4.426105 4.829286 4.221879 2.912870 19 H 3.245729 4.456039 4.827100 4.187635 2.828806 11 12 13 14 15 11 H 0.000000 12 H 2.486782 0.000000 13 H 4.312333 2.484958 0.000000 14 C 2.802967 4.704908 5.370296 0.000000 15 H 2.912870 5.003755 5.901316 1.109979 0.000000 16 H 2.828806 4.952212 5.898091 1.109838 1.750347 17 C 4.618643 5.370296 4.704908 2.697797 3.443597 18 H 5.306521 5.901315 5.003755 3.443597 3.938885 19 H 5.350841 5.898091 4.952212 3.517649 4.396774 16 17 18 19 16 H 0.000000 17 C 3.517649 0.000000 18 H 4.396774 1.109979 0.000000 19 H 4.130080 1.109838 1.750347 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5267983 0.6764105 0.6005530 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9841235592 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_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) = -0.101544130602 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-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 16 0.000051977 0.000000016 0.000025494 2 8 0.000232225 -0.000000019 -0.000165119 3 8 -0.000255290 -0.000000019 -0.000102156 4 6 -0.000005424 -0.000018570 -0.000021745 5 6 -0.000020696 0.000012084 0.000079348 6 6 -0.000020696 -0.000012075 0.000079351 7 6 -0.000005422 0.000018567 -0.000021735 8 6 0.000016709 -0.000008375 -0.000128857 9 6 0.000016710 0.000008353 -0.000128869 10 1 -0.000000391 -0.000001673 -0.000001899 11 1 -0.000000389 0.000001673 -0.000001898 12 1 0.000011895 0.000003221 -0.000017588 13 1 0.000011894 -0.000003223 -0.000017588 14 6 -0.000007217 -0.000010040 0.000167677 15 1 -0.000006067 0.000006246 0.000042811 16 1 -0.000003267 0.000027294 0.000001137 17 6 -0.000007217 0.000010068 0.000167676 18 1 -0.000006065 -0.000006231 0.000042812 19 1 -0.000003266 -0.000027295 0.000001148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255290 RMS 0.000069117 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 38 Maximum DWI gradient std dev = 0.066511227 at pt 286 Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 20.75352 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001435 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 16 0 1.775639 -0.000073 0.359452 2 8 0 1.377802 0.000482 1.724481 3 8 0 3.083960 -0.000143 -0.202955 4 6 0 -1.846553 1.414189 -0.077544 5 6 0 -0.697480 0.732727 -0.667207 6 6 0 -0.697404 -0.732762 -0.667120 7 6 0 -1.846368 -1.414307 -0.077382 8 6 0 -2.896012 -0.725279 0.426693 9 6 0 -2.896101 0.725082 0.426612 10 1 0 -1.828617 2.504072 -0.077911 11 1 0 -1.828291 -2.504188 -0.077626 12 1 0 -3.763595 -1.231550 0.848759 13 1 0 -3.763746 1.231290 0.848631 14 6 0 0.429173 -1.422085 -1.023622 15 1 0 1.142108 -1.089454 -1.772515 16 1 0 0.543449 -2.476168 -0.798638 17 6 0 0.428931 1.422193 -1.023795 18 1 0 1.142155 1.089544 -1.772377 19 1 0 0.543053 2.476302 -0.798886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.421822 0.000000 3 O 1.424081 2.574099 0.000000 4 C 3.912976 3.955039 5.130890 0.000000 5 C 2.776210 3.250100 3.879680 1.460295 0.000000 6 C 2.776081 3.250213 3.879549 2.505502 1.465489 7 C 3.912776 3.955201 5.130669 2.828496 2.505513 8 C 4.728083 4.525094 6.056595 2.435763 2.855861 9 C 4.728162 4.525015 6.056686 1.352994 2.455694 10 H 4.410520 4.449461 5.515446 1.090031 2.182751 11 H 4.410209 4.449719 5.515085 3.918419 3.479075 12 H 5.695531 5.358989 7.036440 3.396031 3.944313 13 H 5.695642 5.358873 7.036572 2.137027 3.456634 14 C 2.397495 3.236613 3.121427 3.757452 2.457559 15 H 2.476569 3.670490 2.724134 4.251264 2.815339 16 H 2.998418 3.632640 3.597185 4.622441 3.442991 17 C 2.397882 3.236455 3.121858 2.464404 1.367962 18 H 2.476542 3.670095 2.724172 3.451120 2.175540 19 H 2.998908 3.632337 3.597795 2.712680 2.143901 6 7 8 9 10 6 C 0.000000 7 C 1.460278 0.000000 8 C 2.455678 1.352998 0.000000 9 C 2.855841 2.435762 1.450361 0.000000 10 H 3.479066 3.918419 3.438410 2.135152 0.000000 11 H 2.182741 1.090031 2.135153 3.438409 5.008260 12 H 3.456618 2.137031 1.089565 2.181551 4.307869 13 H 3.944294 3.396031 2.181549 1.089566 2.494631 14 C 1.368005 2.464451 3.694023 4.215561 4.626737 15 H 2.175531 3.451086 4.612542 4.943261 4.960878 16 H 2.143940 2.712744 4.049313 4.855898 5.563176 17 C 2.457576 3.757448 4.215542 3.693980 2.676132 18 H 2.815381 4.251299 4.943306 4.612580 3.701025 19 H 3.442991 4.622417 4.855855 4.049246 2.478990 11 12 13 14 15 11 H 0.000000 12 H 2.494634 0.000000 13 H 4.307869 2.462840 0.000000 14 C 2.676192 4.595805 5.303424 0.000000 15 H 3.700999 5.563919 6.026912 1.086168 0.000000 16 H 2.479071 4.776361 5.916981 1.083867 1.797166 17 C 4.626743 5.303404 4.595756 2.844278 2.716168 18 H 4.960911 6.026957 5.563959 2.716110 2.178997 19 H 5.563161 5.916935 4.776284 3.906520 3.744520 16 17 18 19 16 H 0.000000 17 C 3.906537 0.000000 18 H 3.744452 1.086148 0.000000 19 H 4.952470 1.083861 1.797138 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9895321 0.6991932 0.6531316 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4094157943 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_IRC.chk" B after Tr= 0.014210 0.000003 -0.026966 Rot= 0.999997 0.000008 -0.002391 -0.000003 Ang= 0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.375972805762E-02 A.U. after 20 cycles NFock= 19 Conv=0.75D-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=1.92D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.26D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.90D-04 Max=5.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.24D-05 Max=7.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.55D-06 Max=6.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.87D-06 Max=1.62D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.04D-07 Max=3.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.71D-08 Max=8.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.31D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.12D-09 Max=2.71D-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 16 0.003951242 0.000013966 0.004267182 2 8 -0.000249036 -0.000006428 0.000988424 3 8 0.000439796 -0.000002000 -0.000395082 4 6 -0.000002467 0.000138212 0.000094518 5 6 -0.000138729 0.000160061 -0.000159433 6 6 -0.000108702 -0.000170756 -0.000167369 7 6 -0.000003733 -0.000138877 0.000097463 8 6 -0.000053409 0.000008098 0.000114447 9 6 -0.000054941 -0.000008961 0.000115208 10 1 -0.000014316 0.000011038 0.000024923 11 1 -0.000014265 -0.000010981 0.000024845 12 1 -0.000001356 0.000009108 0.000013109 13 1 -0.000001351 -0.000009138 0.000013105 14 6 -0.001570411 -0.001528401 -0.002395780 15 1 -0.000070538 -0.000101524 0.000257532 16 1 -0.000249670 -0.000139301 -0.000374403 17 6 -0.001533474 0.001530190 -0.002388316 18 1 -0.000074030 0.000102124 0.000246697 19 1 -0.000250612 0.000143572 -0.000377070 ------------------------------------------------------------------- Cartesian Forces: Max 0.004267182 RMS 0.000999875 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 = 0.000001761 at pt 9 Maximum DWI gradient std dev = 0.048419876 at pt 1 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24418 NET REACTION COORDINATE UP TO THIS POINT = 0.24418 # 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 16 0 1.784148 -0.000035 0.368695 2 8 0 1.376815 0.000453 1.728927 3 8 0 3.086008 -0.000151 -0.204625 4 6 0 -1.847560 1.414747 -0.076496 5 6 0 -0.696181 0.734898 -0.668806 6 6 0 -0.696097 -0.734936 -0.668727 7 6 0 -1.847376 -1.414867 -0.076330 8 6 0 -2.895830 -0.726073 0.427147 9 6 0 -2.895922 0.725874 0.427064 10 1 0 -1.829474 2.504725 -0.076473 11 1 0 -1.829150 -2.504842 -0.076185 12 1 0 -3.763844 -1.231198 0.849736 13 1 0 -3.763999 1.230935 0.849602 14 6 0 0.417622 -1.430354 -1.036670 15 1 0 1.147714 -1.088704 -1.764019 16 1 0 0.527102 -2.486879 -0.821687 17 6 0 0.417441 1.430421 -1.036819 18 1 0 1.147658 1.088771 -1.764023 19 1 0 0.526772 2.486984 -0.821950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.419913 0.000000 3 O 1.422510 2.580690 0.000000 4 C 3.922895 3.956813 5.134048 0.000000 5 C 2.787215 3.253590 3.880814 1.462429 0.000000 6 C 2.787102 3.253691 3.880672 2.509530 1.469834 7 C 3.922724 3.956954 5.133824 2.829614 2.509535 8 C 4.736322 4.525259 6.058752 2.436316 2.859022 9 C 4.736392 4.525192 6.058847 1.351733 2.457616 10 H 4.419306 4.450971 5.518405 1.090128 2.183460 11 H 4.419038 4.451195 5.518039 3.919633 3.482921 12 H 5.703278 5.358760 7.039007 3.395743 3.947412 13 H 5.703375 5.358663 7.039144 2.136394 3.458775 14 C 2.426572 3.258187 3.139755 3.761328 2.462559 15 H 2.477643 3.665981 2.715445 4.252842 2.815131 16 H 3.030110 3.662576 3.621130 4.627852 3.449586 17 C 2.426841 3.257998 3.140116 2.460223 1.363576 18 H 2.477721 3.665739 2.715635 3.453309 2.173584 19 H 3.030494 3.662292 3.621687 2.709769 2.142165 6 7 8 9 10 6 C 0.000000 7 C 1.462424 0.000000 8 C 2.457609 1.351733 0.000000 9 C 2.859013 2.436315 1.451947 0.000000 10 H 3.482917 3.919633 3.439302 2.134285 0.000000 11 H 2.183457 1.090128 2.134284 3.439301 5.009567 12 H 3.458768 2.136395 1.089578 2.182216 4.307756 13 H 3.947403 3.395742 2.182216 1.089578 2.494502 14 C 1.363583 2.460225 3.690222 4.215616 4.632091 15 H 2.173581 3.453294 4.613345 4.944141 4.962277 16 H 2.142175 2.709780 4.046787 4.857804 5.570000 17 C 2.462566 3.761329 4.215617 3.690219 2.669274 18 H 2.815140 4.252850 4.944156 4.613361 3.703521 19 H 3.449587 4.627847 4.857796 4.046774 2.471426 11 12 13 14 15 11 H 0.000000 12 H 2.494502 0.000000 13 H 4.307755 2.462133 0.000000 14 C 2.669278 4.591606 5.303436 0.000000 15 H 3.703505 5.565556 6.027990 1.085723 0.000000 16 H 2.471441 4.773113 5.918521 1.083720 1.796676 17 C 4.632093 5.303437 4.591603 2.860775 2.721784 18 H 4.962282 6.028005 5.565574 2.721762 2.177475 19 H 5.569996 5.918512 4.773097 3.924736 3.749480 16 17 18 19 16 H 0.000000 17 C 3.924735 0.000000 18 H 3.749448 1.085710 0.000000 19 H 4.973863 1.083719 1.796663 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9741836 0.6971626 0.6516485 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1023950368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_IRC.chk" B after Tr= -0.000249 -0.000001 -0.000260 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) = 0.316794813341E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=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=9.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.54D-03 Max=3.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.60D-04 Max=5.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.37D-05 Max=7.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.03D-06 Max=5.22D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.66D-08 Max=4.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.39D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.37D-09 Max=2.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.006291594 0.000011863 0.006865111 2 8 -0.000342069 -0.000004024 0.001662545 3 8 0.000720566 -0.000000917 -0.000607368 4 6 -0.000141092 0.000160788 0.000195278 5 6 0.000044839 0.000354114 -0.000337599 6 6 0.000043533 -0.000354521 -0.000338159 7 6 -0.000141760 -0.000160949 0.000195406 8 6 -0.000026433 -0.000081527 0.000166693 9 6 -0.000026170 0.000081692 0.000166092 10 1 -0.000020832 0.000013894 0.000036408 11 1 -0.000020900 -0.000013915 0.000036489 12 1 -0.000002290 0.000010814 0.000025346 13 1 -0.000002317 -0.000010758 0.000025217 14 6 -0.002763382 -0.002292995 -0.003702066 15 1 -0.000015741 -0.000084813 0.000247355 16 1 -0.000411523 -0.000219444 -0.000592534 17 6 -0.002760884 0.002288352 -0.003697799 18 1 -0.000014347 0.000083577 0.000245658 19 1 -0.000410792 0.000218768 -0.000592072 ------------------------------------------------------------------- Cartesian Forces: Max 0.006865111 RMS 0.001598323 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 = 0.000003081 at pt 14 Maximum DWI gradient std dev = 0.029114603 at pt 24 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24414 NET REACTION COORDINATE UP TO THIS POINT = 0.48832 # 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 16 0 1.792732 -0.000022 0.378101 2 8 0 1.375969 0.000444 1.733616 3 8 0 3.088036 -0.000153 -0.206247 4 6 0 -1.848479 1.415191 -0.075613 5 6 0 -0.695233 0.736703 -0.670304 6 6 0 -0.695150 -0.736744 -0.670227 7 6 0 -1.848298 -1.415312 -0.075447 8 6 0 -2.895734 -0.726694 0.427688 9 6 0 -2.895826 0.726496 0.427604 10 1 0 -1.830270 2.505246 -0.075007 11 1 0 -1.829949 -2.505364 -0.074716 12 1 0 -3.763977 -1.230882 0.850936 13 1 0 -3.764131 1.230622 0.850797 14 6 0 0.406478 -1.438244 -1.049887 15 1 0 1.151712 -1.089014 -1.757405 16 1 0 0.509645 -2.497510 -0.846289 17 6 0 0.406310 1.438295 -1.050027 18 1 0 1.151655 1.089065 -1.757417 19 1 0 0.509339 2.497595 -0.846541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.418138 0.000000 3 O 1.421012 2.587324 0.000000 4 C 3.932824 3.958773 5.137065 0.000000 5 C 2.798550 3.257420 3.882193 1.464234 0.000000 6 C 2.798447 3.257521 3.882053 2.512878 1.473447 7 C 3.932664 3.958910 5.136844 2.830503 2.512884 8 C 4.744705 4.525663 6.060960 2.436745 2.861700 9 C 4.744771 4.525599 6.061054 1.350727 2.459292 10 H 4.428072 4.452541 5.521230 1.090207 2.184132 11 H 4.427821 4.452758 5.520866 3.920599 3.486160 12 H 5.711007 5.358575 7.041477 3.395486 3.950032 13 H 5.711099 5.358482 7.041615 2.135890 3.460613 14 C 2.455470 3.279883 3.157624 3.765121 2.467437 15 H 2.481370 3.663938 2.709439 4.254482 2.815357 16 H 3.063150 3.694077 3.646168 4.632917 3.455841 17 C 2.455702 3.279684 3.157966 2.456438 1.360079 18 H 2.481436 3.663704 2.709629 3.454798 2.171858 19 H 3.063485 3.693782 3.646697 2.706517 2.140746 6 7 8 9 10 6 C 0.000000 7 C 1.464229 0.000000 8 C 2.459286 1.350727 0.000000 9 C 2.861691 2.436743 1.453190 0.000000 10 H 3.486155 3.920599 3.439963 2.133536 0.000000 11 H 2.184129 1.090207 2.133536 3.439962 5.010610 12 H 3.460608 2.135890 1.089582 2.182710 4.307579 13 H 3.950024 3.395484 2.182709 1.089583 2.494313 14 C 1.360085 2.456435 3.687023 4.215957 4.637300 15 H 2.171855 3.454781 4.613863 4.944987 4.964009 16 H 2.140754 2.706519 4.044183 4.859449 5.576526 17 C 2.467440 3.765121 4.215959 3.687024 2.662956 18 H 2.815360 4.254485 4.945000 4.613878 3.705125 19 H 3.455840 4.632913 4.859447 4.044179 2.463553 11 12 13 14 15 11 H 0.000000 12 H 2.494314 0.000000 13 H 4.307578 2.461504 0.000000 14 C 2.662951 4.587900 5.303719 0.000000 15 H 3.705104 5.566648 6.029009 1.085319 0.000000 16 H 2.463552 4.769567 5.919817 1.083577 1.796175 17 C 4.637298 5.303721 4.587901 2.876540 2.728242 18 H 4.964007 6.029021 5.566666 2.728219 2.178079 19 H 5.576521 5.919814 4.769563 3.942431 3.755807 16 17 18 19 16 H 0.000000 17 C 3.942430 0.000000 18 H 3.755776 1.085312 0.000000 19 H 4.995106 1.083576 1.796169 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9589749 0.6950502 0.6501764 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7903653691 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_IRC.chk" B after Tr= -0.000302 0.000000 -0.000328 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) = 0.236465351225E-02 A.U. after 15 cycles NFock= 14 Conv=0.92D-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=2.09D-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=4.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.89D-06 Max=5.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.51D-07 Max=3.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.31D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.48D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.45D-09 Max=3.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.007692532 0.000009438 0.008455620 2 8 -0.000337984 -0.000002970 0.002133901 3 8 0.000881203 -0.000000524 -0.000694439 4 6 -0.000209966 0.000146823 0.000221957 5 6 0.000080307 0.000411801 -0.000431165 6 6 0.000079701 -0.000412835 -0.000431780 7 6 -0.000210816 -0.000147045 0.000222192 8 6 -0.000028681 -0.000103967 0.000218390 9 6 -0.000028380 0.000104376 0.000217832 10 1 -0.000022927 0.000012912 0.000043293 11 1 -0.000023035 -0.000012930 0.000043357 12 1 -0.000000781 0.000010540 0.000036856 13 1 -0.000000772 -0.000010449 0.000036734 14 6 -0.003413406 -0.002603814 -0.004512963 15 1 -0.000007504 -0.000089582 0.000216847 16 1 -0.000516306 -0.000253203 -0.000741759 17 6 -0.003409912 0.002599438 -0.004510041 18 1 -0.000007483 0.000089229 0.000216667 19 1 -0.000515789 0.000252763 -0.000741498 ------------------------------------------------------------------- Cartesian Forces: Max 0.008455620 RMS 0.001951495 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 = 0.000002201 at pt 67 Maximum DWI gradient std dev = 0.016240838 at pt 24 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24417 NET REACTION COORDINATE UP TO THIS POINT = 0.73249 # 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 16 0 1.801376 -0.000013 0.387650 2 8 0 1.375318 0.000438 1.738552 3 8 0 3.090059 -0.000154 -0.207753 4 6 0 -1.849343 1.415525 -0.074866 5 6 0 -0.694610 0.738199 -0.671760 6 6 0 -0.694529 -0.738242 -0.671684 7 6 0 -1.849165 -1.415647 -0.074699 8 6 0 -2.895715 -0.727180 0.428323 9 6 0 -2.895806 0.726983 0.428238 10 1 0 -1.831007 2.505641 -0.073532 11 1 0 -1.830690 -2.505760 -0.073239 12 1 0 -3.764008 -1.230612 0.852359 13 1 0 -3.764162 1.230355 0.852216 14 6 0 0.395640 -1.445630 -1.063307 15 1 0 1.154332 -1.090030 -1.752501 16 1 0 0.491438 -2.507764 -0.872151 17 6 0 0.395481 1.445669 -1.063439 18 1 0 1.154273 1.090073 -1.752515 19 1 0 0.491146 2.507834 -0.872395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.416496 0.000000 3 O 1.419581 2.593924 0.000000 4 C 3.942768 3.960984 5.139991 0.000000 5 C 2.810205 3.261671 3.883837 1.465764 0.000000 6 C 2.810109 3.261772 3.883699 2.515651 1.476441 7 C 3.942617 3.961119 5.139772 2.831172 2.515657 8 C 4.753218 4.526351 6.063222 2.437063 2.863980 9 C 4.753281 4.526289 6.063315 1.349921 2.460769 10 H 4.436800 4.454235 5.523940 1.090271 2.184749 11 H 4.436562 4.454447 5.523579 3.921329 3.488864 12 H 5.718726 5.358497 7.043870 3.395251 3.952260 13 H 5.718814 5.358408 7.044007 2.135486 3.462206 14 C 2.484186 3.301711 3.175101 3.768710 2.472056 15 H 2.487379 3.664070 2.705757 4.256094 2.815849 16 H 3.097071 3.726673 3.671834 4.637576 3.461667 17 C 2.484390 3.301503 3.175430 2.453043 1.357285 18 H 2.487435 3.663838 2.705947 3.455740 2.170303 19 H 3.097372 3.726371 3.672343 2.703162 2.139599 6 7 8 9 10 6 C 0.000000 7 C 1.465760 0.000000 8 C 2.460764 1.349921 0.000000 9 C 2.863971 2.437061 1.454163 0.000000 10 H 3.488860 3.921329 3.440434 2.132883 0.000000 11 H 2.184746 1.090271 2.132883 3.440432 5.011400 12 H 3.462201 2.135486 1.089579 2.183078 4.307360 13 H 3.952252 3.395249 2.183077 1.089580 2.494083 14 C 1.357289 2.453037 3.684311 4.216464 4.642214 15 H 2.170301 3.455725 4.614167 4.945783 4.965887 16 H 2.139605 2.703159 4.041598 4.860865 5.582631 17 C 2.472056 3.768709 4.216467 3.684315 2.657199 18 H 2.815848 4.256094 4.945793 4.614180 3.706038 19 H 3.461665 4.637572 4.860865 4.041599 2.455724 11 12 13 14 15 11 H 0.000000 12 H 2.494084 0.000000 13 H 4.307358 2.460967 0.000000 14 C 2.657189 4.584614 5.304157 0.000000 15 H 3.706018 5.567327 6.029952 1.084921 0.000000 16 H 2.455716 4.765907 5.920904 1.083442 1.795665 17 C 4.642210 5.304159 4.584618 2.891298 2.735038 18 H 4.965882 6.029962 5.567343 2.735017 2.180103 19 H 5.582625 5.920903 4.765909 3.959223 3.762849 16 17 18 19 16 H 0.000000 17 C 3.959220 0.000000 18 H 3.762820 1.084915 0.000000 19 H 5.015598 1.083441 1.795660 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9439777 0.6928530 0.6487215 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4757133092 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_IRC.chk" B after Tr= -0.000343 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) = 0.144549895157E-02 A.U. after 15 cycles NFock= 14 Conv=0.65D-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=3.13D-04 Max=4.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-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=6.95D-06 Max=6.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.27D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.04D-08 Max=7.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.46D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.11D-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 16 0.008411812 0.000007674 0.009324207 2 8 -0.000257174 -0.000002237 0.002444637 3 8 0.000959235 -0.000000263 -0.000687598 4 6 -0.000242115 0.000113202 0.000211631 5 6 0.000046933 0.000395652 -0.000488223 6 6 0.000046411 -0.000396792 -0.000488741 7 6 -0.000243017 -0.000113432 0.000211898 8 6 -0.000041050 -0.000096018 0.000265801 9 6 -0.000040757 0.000096526 0.000265300 10 1 -0.000022593 0.000009990 0.000046312 11 1 -0.000022711 -0.000010008 0.000046376 12 1 0.000001749 0.000009286 0.000046971 13 1 0.000001767 -0.000009185 0.000046860 14 6 -0.003701445 -0.002619695 -0.004955896 15 1 -0.000021387 -0.000096597 0.000165289 16 1 -0.000578044 -0.000255052 -0.000833546 17 6 -0.003698618 0.002615961 -0.004953202 18 1 -0.000021349 0.000096338 0.000165208 19 1 -0.000577646 0.000254649 -0.000833285 ------------------------------------------------------------------- Cartesian Forces: Max 0.009324207 RMS 0.002130724 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 = 0.000001565 at pt 45 Maximum DWI gradient std dev = 0.011017927 at pt 24 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24418 NET REACTION COORDINATE UP TO THIS POINT = 0.97668 # 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 16 0 1.810057 -0.000006 0.397330 2 8 0 1.374924 0.000434 1.743740 3 8 0 3.092078 -0.000154 -0.209099 4 6 0 -1.850174 1.415751 -0.074236 5 6 0 -0.694289 0.739428 -0.673235 6 6 0 -0.694210 -0.739475 -0.673160 7 6 0 -1.849997 -1.415873 -0.074069 8 6 0 -2.895759 -0.727558 0.429060 9 6 0 -2.895849 0.727363 0.428973 10 1 0 -1.831687 2.505915 -0.072070 11 1 0 -1.831373 -2.506035 -0.071775 12 1 0 -3.763941 -1.230390 0.854010 13 1 0 -3.764094 1.230137 0.853863 14 6 0 0.385052 -1.452430 -1.076935 15 1 0 1.155692 -1.091481 -1.749268 16 1 0 0.472728 -2.517431 -0.899013 17 6 0 0.384900 1.452459 -1.077059 18 1 0 1.155633 1.091518 -1.749282 19 1 0 0.472448 2.517490 -0.899249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.414977 0.000000 3 O 1.418215 2.600422 0.000000 4 C 3.952725 3.963510 5.142842 0.000000 5 C 2.822166 3.266423 3.885740 1.467065 0.000000 6 C 2.822077 3.266525 3.885604 2.517928 1.478903 7 C 3.952581 3.963644 5.142626 2.831625 2.517933 8 C 4.761832 4.527371 6.065522 2.437279 2.865933 9 C 4.761892 4.527310 6.065615 1.349272 2.462087 10 H 4.445478 4.456114 5.526538 1.090323 2.185303 11 H 4.445251 4.456324 5.526180 3.921831 3.491095 12 H 5.726418 5.358590 7.046182 3.395027 3.954165 13 H 5.726503 5.358503 7.046318 2.135161 3.463601 14 C 2.512694 3.323683 3.192214 3.772015 2.476326 15 H 2.495475 3.666258 2.704202 4.257602 2.816470 16 H 3.131515 3.760019 3.697791 4.641773 3.466993 17 C 2.512877 3.323467 3.192531 2.450011 1.355041 18 H 2.495524 3.666027 2.704391 3.456266 2.168883 19 H 3.131789 3.759710 3.698283 2.699823 2.138659 6 7 8 9 10 6 C 0.000000 7 C 1.467062 0.000000 8 C 2.462083 1.349272 0.000000 9 C 2.865925 2.437277 1.454920 0.000000 10 H 3.491091 3.921832 3.440745 2.132307 0.000000 11 H 2.185301 1.090323 2.132307 3.440743 5.011950 12 H 3.463596 2.135162 1.089570 2.183354 4.307111 13 H 3.954157 3.395025 2.183353 1.089570 2.493825 14 C 1.355044 2.450005 3.682008 4.217056 4.646738 15 H 2.168883 3.456253 4.614304 4.946505 4.967765 16 H 2.138664 2.699818 4.039076 4.862052 5.588217 17 C 2.476325 3.772014 4.217060 3.682012 2.651986 18 H 2.816467 4.257600 4.946512 4.614315 3.706432 19 H 3.466990 4.641769 4.862053 4.039078 2.448142 11 12 13 14 15 11 H 0.000000 12 H 2.493825 0.000000 13 H 4.307109 2.460526 0.000000 14 C 2.651975 4.581702 5.304673 0.000000 15 H 3.706414 5.567687 6.030796 1.084528 0.000000 16 H 2.448129 4.762240 5.921782 1.083315 1.795190 17 C 4.646734 5.304676 4.581708 2.904889 2.741827 18 H 4.967758 6.030803 5.567701 2.741808 2.182999 19 H 5.588211 5.921783 4.762244 3.974855 3.770149 16 17 18 19 16 H 0.000000 17 C 3.974852 0.000000 18 H 3.770123 1.084523 0.000000 19 H 5.034921 1.083315 1.795186 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9292275 0.6905722 0.6472897 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1601002915 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_IRC.chk" B after Tr= -0.000377 0.000000 -0.000441 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) = 0.476446142613E-03 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-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=7.66D-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=6.69D-06 Max=6.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.99D-07 Max=2.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.27D-08 Max=6.96D-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=2.68D-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 16 0.008643751 0.000006284 0.009673357 2 8 -0.000119974 -0.000001695 0.002633289 3 8 0.000981177 -0.000000066 -0.000612807 4 6 -0.000255483 0.000073917 0.000185699 5 6 -0.000018864 0.000348405 -0.000533827 6 6 -0.000019321 -0.000349555 -0.000534290 7 6 -0.000256337 -0.000074142 0.000185973 8 6 -0.000054149 -0.000078258 0.000307659 9 6 -0.000053869 0.000078805 0.000307214 10 1 -0.000021084 0.000006494 0.000046288 11 1 -0.000021201 -0.000006513 0.000046351 12 1 0.000004520 0.000007593 0.000055338 13 1 0.000004539 -0.000007489 0.000055241 14 6 -0.003763235 -0.002447593 -0.005139019 15 1 -0.000042842 -0.000097396 0.000106145 16 1 -0.000602134 -0.000234226 -0.000876194 17 6 -0.003760878 0.002444364 -0.005136589 18 1 -0.000042810 0.000097207 0.000106110 19 1 -0.000601808 0.000233864 -0.000875937 ------------------------------------------------------------------- Cartesian Forces: Max 0.009673357 RMS 0.002189688 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 = 0.000001103 at pt 45 Maximum DWI gradient std dev = 0.008548416 at pt 71 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24419 NET REACTION COORDINATE UP TO THIS POINT = 1.22086 # 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 16 0 1.818754 0.000000 0.407129 2 8 0 1.374850 0.000431 1.749190 3 8 0 3.094092 -0.000154 -0.210239 4 6 0 -1.850988 1.415881 -0.073707 5 6 0 -0.694266 0.740434 -0.674794 6 6 0 -0.694188 -0.740484 -0.674720 7 6 0 -1.850814 -1.416004 -0.073539 8 6 0 -2.895852 -0.727852 0.429908 9 6 0 -2.895941 0.727659 0.429820 10 1 0 -1.832317 2.506082 -0.070639 11 1 0 -1.832007 -2.506202 -0.070341 12 1 0 -3.763779 -1.230215 0.855897 13 1 0 -3.763931 1.229965 0.855748 14 6 0 0.374668 -1.458582 -1.090779 15 1 0 1.155895 -1.093097 -1.747652 16 1 0 0.453794 -2.526334 -0.926600 17 6 0 0.374522 1.458604 -1.090898 18 1 0 1.155836 1.093129 -1.747666 19 1 0 0.453522 2.526381 -0.926828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.413569 0.000000 3 O 1.416909 2.606752 0.000000 4 C 3.962692 3.966419 5.145640 0.000000 5 C 2.834443 3.271780 3.887922 1.468175 0.000000 6 C 2.834359 3.271882 3.887787 2.519784 1.480918 7 C 3.962554 3.966552 5.145426 2.831884 2.519789 8 C 4.770513 4.528774 6.067846 2.437408 2.867615 9 C 4.770571 4.528714 6.067939 1.348746 2.463272 10 H 4.454102 4.458249 5.529033 1.090365 2.185789 11 H 4.453884 4.458457 5.528680 3.922130 3.492917 12 H 5.734064 5.358915 7.048410 3.394813 3.955804 13 H 5.734147 5.358830 7.048546 2.134901 3.464829 14 C 2.540979 3.345820 3.208992 3.774986 2.480189 15 H 2.505459 3.670375 2.704583 4.258921 2.817084 16 H 3.166119 3.793776 3.723699 4.645482 3.471775 17 C 2.541144 3.345597 3.209298 2.447325 1.353225 18 H 2.505501 3.670144 2.704770 3.456487 2.167562 19 H 3.166371 3.793460 3.724176 2.696627 2.137883 6 7 8 9 10 6 C 0.000000 7 C 1.468173 0.000000 8 C 2.463268 1.348746 0.000000 9 C 2.867607 2.437406 1.455511 0.000000 10 H 3.492913 3.922130 3.440928 2.131794 0.000000 11 H 2.185788 1.090365 2.131793 3.440926 5.012284 12 H 3.464826 2.134901 1.089556 2.183564 4.306846 13 H 3.955796 3.394810 2.183563 1.089556 2.493551 14 C 1.353227 2.447317 3.680049 4.217672 4.650810 15 H 2.167562 3.456476 4.614307 4.947112 4.969495 16 H 2.137888 2.696621 4.036679 4.863030 5.593226 17 C 2.480187 3.774984 4.217676 3.680054 2.647315 18 H 2.817079 4.258919 4.947118 4.614317 3.706470 19 H 3.471772 4.645478 4.863032 4.036682 2.441011 11 12 13 14 15 11 H 0.000000 12 H 2.493552 0.000000 13 H 4.306845 2.460179 0.000000 14 C 2.647304 4.579131 5.305210 0.000000 15 H 3.706454 5.567806 6.031501 1.084148 0.000000 16 H 2.440998 4.758691 5.922478 1.083194 1.794782 17 C 4.650805 5.305213 4.579137 2.917186 2.748281 18 H 4.969488 6.031507 5.567818 2.748264 2.186226 19 H 5.593220 5.922478 4.758696 3.989114 3.777261 16 17 18 19 16 H 0.000000 17 C 3.989111 0.000000 18 H 3.777238 1.084144 0.000000 19 H 5.052715 1.083194 1.794779 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9147410 0.6882073 0.6458846 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8446321499 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_IRC.chk" B after Tr= -0.000402 0.000000 -0.000488 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) = -0.497436078888E-03 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.10D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.83D-04 Max=3.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.02D-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=1.17D-06 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.71D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.23D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.23D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.65D-09 Max=2.05D-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 16 0.008533132 0.000005162 0.009653899 2 8 0.000055227 -0.000001292 0.002730987 3 8 0.000966769 0.000000088 -0.000492118 4 6 -0.000259199 0.000037903 0.000154342 5 6 -0.000101372 0.000291774 -0.000580082 6 6 -0.000101788 -0.000292900 -0.000580501 7 6 -0.000259974 -0.000038111 0.000154595 8 6 -0.000063683 -0.000059255 0.000344107 9 6 -0.000063430 0.000059802 0.000343718 10 1 -0.000019118 0.000003248 0.000044224 11 1 -0.000019228 -0.000003262 0.000044284 12 1 0.000007281 0.000005847 0.000062154 13 1 0.000007302 -0.000005746 0.000062067 14 6 -0.003680533 -0.002163708 -0.005140024 15 1 -0.000065548 -0.000090324 0.000047541 16 1 -0.000596025 -0.000199869 -0.000879546 17 6 -0.003678554 0.002160918 -0.005137878 18 1 -0.000065512 0.000090169 0.000047526 19 1 -0.000595747 0.000199555 -0.000879294 ------------------------------------------------------------------- Cartesian Forces: Max 0.009653899 RMS 0.002166645 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= -0.0001743694 Current lowest Hessian eigenvalue = 0.0000542819 Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000773 at pt 45 Maximum DWI gradient std dev = 0.007283394 at pt 71 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24419 NET REACTION COORDINATE UP TO THIS POINT = 1.46505 # 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 16 0 1.827442 0.000005 0.417036 2 8 0 1.375165 0.000429 1.754918 3 8 0 3.096106 -0.000154 -0.211129 4 6 0 -1.851804 1.415930 -0.073266 5 6 0 -0.694553 0.741254 -0.676507 6 6 0 -0.694476 -0.741306 -0.676435 7 6 0 -1.851631 -1.416053 -0.073097 8 6 0 -2.895980 -0.728081 0.430880 9 6 0 -2.896069 0.727889 0.430791 10 1 0 -1.832907 2.506159 -0.069250 11 1 0 -1.832600 -2.506279 -0.068951 12 1 0 -3.763517 -1.230082 0.858042 13 1 0 -3.763668 1.229835 0.857889 14 6 0 0.364459 -1.464034 -1.104848 15 1 0 1.155022 -1.094628 -1.747610 16 1 0 0.434907 -2.534327 -0.954644 17 6 0 0.364318 1.464048 -1.104961 18 1 0 1.154964 1.094656 -1.747624 19 1 0 0.434644 2.534364 -0.954866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.412262 0.000000 3 O 1.415662 2.612849 0.000000 4 C 3.972667 3.969789 5.148408 0.000000 5 C 2.847059 3.277862 3.890419 1.469121 0.000000 6 C 2.846979 3.277965 3.890286 2.521287 1.482560 7 C 3.972535 3.969921 5.148197 2.831983 2.521291 8 C 4.779228 4.530616 6.070185 2.437468 2.869065 9 C 4.779284 4.530557 6.070277 1.348319 2.464337 10 H 4.462671 4.460716 5.531446 1.090400 2.186207 11 H 4.462460 4.460924 5.531096 3.922258 3.494388 12 H 5.741639 5.359532 7.050551 3.394607 3.957214 13 H 5.741720 5.359450 7.050686 2.134692 3.465913 14 C 2.569019 3.368151 3.225457 3.777588 2.483602 15 H 2.517153 3.676318 2.706742 4.259968 2.817561 16 H 3.200546 3.827636 3.749244 4.648699 3.475985 17 C 2.569169 3.367922 3.225754 2.444975 1.351744 18 H 2.517188 3.676087 2.706927 3.456492 2.166309 19 H 3.200778 3.827314 3.749708 2.693688 2.137245 6 7 8 9 10 6 C 0.000000 7 C 1.469119 0.000000 8 C 2.464334 1.348318 0.000000 9 C 2.869058 2.437466 1.455971 0.000000 10 H 3.494385 3.922259 3.441012 2.131337 0.000000 11 H 2.186205 1.090400 2.131337 3.441011 5.012438 12 H 3.465910 2.134692 1.089537 2.183726 4.306579 13 H 3.957207 3.394605 2.183725 1.089537 2.493277 14 C 1.351746 2.444968 3.678389 4.218264 4.654386 15 H 2.166310 3.456483 4.614195 4.947559 4.970943 16 H 2.137249 2.693682 4.034478 4.863835 5.597624 17 C 2.483600 3.777586 4.218268 3.678394 2.643196 18 H 2.817557 4.259966 4.947564 4.614203 3.706298 19 H 3.475982 4.648695 4.863836 4.034481 2.434521 11 12 13 14 15 11 H 0.000000 12 H 2.493278 0.000000 13 H 4.306577 2.459917 0.000000 14 C 2.643184 4.576882 5.305723 0.000000 15 H 3.706284 5.567746 6.032021 1.083788 0.000000 16 H 2.434508 4.755381 5.923025 1.083075 1.794462 17 C 4.654381 5.305726 4.576888 2.928083 2.754095 18 H 4.970937 6.032027 5.567756 2.754079 2.189284 19 H 5.597618 5.923026 4.755386 4.001826 3.783778 16 17 18 19 16 H 0.000000 17 C 4.001823 0.000000 18 H 3.783757 1.083784 0.000000 19 H 5.068692 1.083074 1.794460 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9005224 0.6857570 0.6445078 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5299556624 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_IRC.chk" B after Tr= -0.000421 0.000000 -0.000527 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.144588223395E-02 A.U. after 13 cycles NFock= 12 Conv=0.71D-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=3.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.26D-05 Max=7.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.64D-05 Max=2.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.98D-06 Max=6.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.44D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.99D-08 Max=6.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.14D-08 Max=9.18D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-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 16 0.008186113 0.000004230 0.009376102 2 8 0.000252753 -0.000000980 0.002762099 3 8 0.000930483 0.000000214 -0.000343326 4 6 -0.000258538 0.000009941 0.000122011 5 6 -0.000192066 0.000236719 -0.000631972 6 6 -0.000192448 -0.000237788 -0.000632349 7 6 -0.000259234 -0.000010131 0.000122230 8 6 -0.000067622 -0.000042631 0.000375737 9 6 -0.000067401 0.000043155 0.000375396 10 1 -0.000017096 0.000000678 0.000040891 11 1 -0.000017195 -0.000000688 0.000040946 12 1 0.000009986 0.000004292 0.000067785 13 1 0.000010005 -0.000004197 0.000067707 14 6 -0.003506499 -0.001822478 -0.005013454 15 1 -0.000086202 -0.000076180 -0.000006278 16 1 -0.000567148 -0.000159219 -0.000852947 17 6 -0.003504820 0.001820065 -0.005011586 18 1 -0.000086164 0.000076048 -0.000006283 19 1 -0.000566907 0.000158949 -0.000852706 ------------------------------------------------------------------- Cartesian Forces: Max 0.009376102 RMS 0.002088807 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 = 0.000000535 at pt 45 Maximum DWI gradient std dev = 0.006515477 at pt 71 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24418 NET REACTION COORDINATE UP TO THIS POINT = 1.70923 # 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 16 0 1.836094 0.000009 0.427035 2 8 0 1.375939 0.000427 1.760945 3 8 0 3.098127 -0.000153 -0.211722 4 6 0 -1.852636 1.415918 -0.072907 5 6 0 -0.695177 0.741916 -0.678448 6 6 0 -0.695101 -0.741972 -0.678376 7 6 0 -1.852466 -1.416043 -0.072737 8 6 0 -2.896127 -0.728260 0.431992 9 6 0 -2.896215 0.728070 0.431902 10 1 0 -1.833466 2.506166 -0.067915 11 1 0 -1.833163 -2.506287 -0.067615 12 1 0 -3.763144 -1.229985 0.860476 13 1 0 -3.763295 1.229741 0.860321 14 6 0 0.354406 -1.468741 -1.119141 15 1 0 1.153132 -1.095850 -1.749106 16 1 0 0.416333 -2.541303 -0.982887 17 6 0 0.354270 1.468749 -1.119249 18 1 0 1.153074 1.095874 -1.749119 19 1 0 0.416077 2.541331 -0.983101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.411049 0.000000 3 O 1.414474 2.618653 0.000000 4 C 3.982647 3.973705 5.151174 0.000000 5 C 2.860044 3.284808 3.893284 1.469922 0.000000 6 C 2.859968 3.284912 3.893153 2.522493 1.483888 7 C 3.982518 3.973837 5.150965 2.831961 2.522497 8 C 4.787935 4.532952 6.072528 2.437478 2.870310 9 C 4.787990 4.532893 6.072619 1.347971 2.465287 10 H 4.471182 4.463601 5.533799 1.090428 2.186556 11 H 4.470978 4.463808 5.533452 3.922257 3.495562 12 H 5.749107 5.360498 7.052598 3.394415 3.958422 13 H 5.749186 5.360417 7.052733 2.134524 3.466862 14 C 2.596783 3.390705 3.241630 3.779802 2.486532 15 H 2.530401 3.684009 2.710555 4.260665 2.817790 16 H 3.234481 3.861327 3.774143 4.651439 3.479607 17 C 2.596919 3.390470 3.241918 2.442961 1.350529 18 H 2.530431 3.683778 2.710737 3.456358 2.165099 19 H 3.234694 3.860999 3.774594 2.691109 2.136724 6 7 8 9 10 6 C 0.000000 7 C 1.469920 0.000000 8 C 2.465284 1.347970 0.000000 9 C 2.870304 2.437476 1.456330 0.000000 10 H 3.495559 3.922258 3.441028 2.130934 0.000000 11 H 2.186555 1.090428 2.130934 3.441026 5.012453 12 H 3.466859 2.134524 1.089516 2.183855 4.306321 13 H 3.958416 3.394413 2.183854 1.089516 2.493015 14 C 1.350531 2.442954 3.676995 4.218798 4.657440 15 H 2.165100 3.456350 4.613980 4.947797 4.971990 16 H 2.136728 2.691103 4.032543 4.864504 5.601403 17 C 2.486530 3.779800 4.218801 3.677000 2.639645 18 H 2.817786 4.260663 4.947802 4.613987 3.706048 19 H 3.479604 4.651436 4.864505 4.032546 2.428836 11 12 13 14 15 11 H 0.000000 12 H 2.493016 0.000000 13 H 4.306319 2.459727 0.000000 14 C 2.639634 4.574944 5.306180 0.000000 15 H 3.706036 5.567556 6.032308 1.083451 0.000000 16 H 2.428823 4.752428 5.923469 1.082954 1.794241 17 C 4.657435 5.306183 4.574950 2.937490 2.758997 18 H 4.971984 6.032314 5.567566 2.758984 2.191723 19 H 5.601396 5.923469 4.752433 4.012853 3.789339 16 17 18 19 16 H 0.000000 17 C 4.012849 0.000000 18 H 3.789321 1.083448 0.000000 19 H 5.082634 1.082954 1.794239 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8865685 0.6832196 0.6431600 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2163901428 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_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) = -0.234929656926E-02 A.U. after 13 cycles NFock= 12 Conv=0.47D-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=2.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.63D-06 Max=6.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.59D-07 Max=8.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.19D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=5.70D-08 Max=6.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.08D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-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 16 0.007681391 0.000003447 0.008921454 2 8 0.000459473 -0.000000737 0.002745308 3 8 0.000882653 0.000000318 -0.000180601 4 6 -0.000256489 -0.000008257 0.000089917 5 6 -0.000285434 0.000187992 -0.000690002 6 6 -0.000285787 -0.000188984 -0.000690346 7 6 -0.000257107 0.000008086 0.000090097 8 6 -0.000065277 -0.000029522 0.000403262 9 6 -0.000065085 0.000030009 0.000402966 10 1 -0.000015278 -0.000001068 0.000036792 11 1 -0.000015367 0.000001060 0.000036840 12 1 0.000012713 0.000003059 0.000072626 13 1 0.000012730 -0.000002971 0.000072556 14 6 -0.003276742 -0.001463042 -0.004798395 15 1 -0.000103189 -0.000056907 -0.000053100 16 1 -0.000522482 -0.000117773 -0.000804851 17 6 -0.003275305 0.001460958 -0.004796794 18 1 -0.000103148 0.000056790 -0.000053098 19 1 -0.000522270 0.000117545 -0.000804629 ------------------------------------------------------------------- Cartesian Forces: Max 0.008921454 RMS 0.001975799 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 = 0.000000363 at pt 45 Maximum DWI gradient std dev = 0.006018031 at pt 71 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24418 NET REACTION COORDINATE UP TO THIS POINT = 1.95341 # 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 16 0 1.844677 0.000013 0.437106 2 8 0 1.377249 0.000426 1.767294 3 8 0 3.100167 -0.000152 -0.211971 4 6 0 -1.853504 1.415868 -0.072633 5 6 0 -0.696172 0.742448 -0.680691 6 6 0 -0.696097 -0.742506 -0.680620 7 6 0 -1.853336 -1.415993 -0.072462 8 6 0 -2.896276 -0.728401 0.433263 9 6 0 -2.896364 0.728212 0.433172 10 1 0 -1.834008 2.506126 -0.066647 11 1 0 -1.833708 -2.506247 -0.066344 12 1 0 -3.762644 -1.229917 0.863245 13 1 0 -3.762794 1.229676 0.863088 14 6 0 0.344507 -1.472668 -1.133648 15 1 0 1.150275 -1.096568 -1.752104 16 1 0 0.398320 -2.547190 -1.011076 17 6 0 0.344375 1.472669 -1.133751 18 1 0 1.150218 1.096588 -1.752117 19 1 0 0.398070 2.547209 -1.011283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.409925 0.000000 3 O 1.413349 2.624107 0.000000 4 C 3.992621 3.978262 5.153968 0.000000 5 C 2.873428 3.292765 3.896580 1.470594 0.000000 6 C 2.873356 3.292870 3.896452 2.523454 1.484953 7 C 3.992497 3.978394 5.153761 2.831861 2.523457 8 C 4.796586 4.535840 6.074867 2.437457 2.871367 9 C 4.796640 4.535782 6.074957 1.347689 2.466118 10 H 4.479631 4.466995 5.536120 1.090449 2.186843 11 H 4.479432 4.467201 5.535778 3.922171 3.496488 12 H 5.756419 5.361860 7.054543 3.394239 3.959445 13 H 5.756498 5.361780 7.054676 2.134392 3.467682 14 C 2.624227 3.413506 3.257522 3.781620 2.488960 15 H 2.545059 3.693383 2.715919 4.260944 2.817671 16 H 3.267632 3.894610 3.798151 4.653732 3.482640 17 C 2.624351 3.413267 3.257802 2.441285 1.349528 18 H 2.545083 3.693152 2.716099 3.456147 2.163914 19 H 3.267830 3.894276 3.798589 2.688975 2.136310 6 7 8 9 10 6 C 0.000000 7 C 1.470593 0.000000 8 C 2.466116 1.347689 0.000000 9 C 2.871362 2.437455 1.456613 0.000000 10 H 3.496486 3.922171 3.441001 2.130586 0.000000 11 H 2.186842 1.090448 2.130586 3.441000 5.012373 12 H 3.467679 2.134392 1.089493 2.183957 4.306083 13 H 3.959440 3.394237 2.183957 1.089493 2.492779 14 C 1.349529 2.441279 3.675843 4.219247 4.659959 15 H 2.163915 3.456141 4.613671 4.947781 4.972536 16 H 2.136313 2.688969 4.030939 4.865085 5.604573 17 C 2.488957 3.781618 4.219249 3.675848 2.636683 18 H 2.817667 4.260943 4.947786 4.613677 3.705834 19 H 3.482637 4.653728 4.865085 4.030943 2.424087 11 12 13 14 15 11 H 0.000000 12 H 2.492779 0.000000 13 H 4.306082 2.459593 0.000000 14 C 2.636673 4.573314 5.306556 0.000000 15 H 3.705825 5.567280 6.032320 1.083144 0.000000 16 H 2.424075 4.749937 5.923856 1.082829 1.794120 17 C 4.659955 5.306559 4.573319 2.945337 2.762755 18 H 4.972531 6.032325 5.567288 2.762743 2.193156 19 H 5.604567 5.923856 4.749942 4.022096 3.793644 16 17 18 19 16 H 0.000000 17 C 4.022093 0.000000 18 H 3.793628 1.083141 0.000000 19 H 5.094400 1.082829 1.794119 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8728712 0.6805940 0.6418408 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9040344515 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_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) = -0.319594329756E-02 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=2.82D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=8.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.54D-05 Max=2.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.30D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.78D-07 Max=7.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.96D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.40D-08 Max=5.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.04D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.007078301 0.000002780 0.008351469 2 8 0.000664540 -0.000000543 0.002694617 3 8 0.000830407 0.000000407 -0.000015133 4 6 -0.000254767 -0.000017143 0.000057628 5 6 -0.000376783 0.000147106 -0.000751850 6 6 -0.000377110 -0.000148008 -0.000752159 7 6 -0.000255313 0.000016989 0.000057771 8 6 -0.000056705 -0.000019960 0.000427392 9 6 -0.000056537 0.000020402 0.000427137 10 1 -0.000013841 -0.000002014 0.000032132 11 1 -0.000013919 0.000002006 0.000032173 12 1 0.000015555 0.000002185 0.000076973 13 1 0.000015568 -0.000002105 0.000076913 14 6 -0.003016285 -0.001113639 -0.004523915 15 1 -0.000115884 -0.000034960 -0.000091787 16 1 -0.000468264 -0.000079410 -0.000742609 17 6 -0.003015041 0.001111837 -0.004522558 18 1 -0.000115844 0.000034856 -0.000091780 19 1 -0.000468078 0.000079216 -0.000742413 ------------------------------------------------------------------- Cartesian Forces: Max 0.008351469 RMS 0.001842047 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 = 0.000000238 at pt 45 Maximum DWI gradient std dev = 0.005650010 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24417 NET REACTION COORDINATE UP TO THIS POINT = 2.19759 # 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 16 0 1.853150 0.000016 0.447222 2 8 0 1.379169 0.000425 1.773990 3 8 0 3.102237 -0.000151 -0.211829 4 6 0 -1.854425 1.415801 -0.072454 5 6 0 -0.697574 0.742869 -0.683310 6 6 0 -0.697500 -0.742930 -0.683241 7 6 0 -1.854258 -1.415926 -0.072283 8 6 0 -2.896407 -0.728513 0.434716 9 6 0 -2.896494 0.728325 0.434625 10 1 0 -1.834551 2.506060 -0.065468 11 1 0 -1.834254 -2.506181 -0.065164 12 1 0 -3.761987 -1.229868 0.866407 13 1 0 -3.762137 1.229630 0.866247 14 6 0 0.334767 -1.475796 -1.148343 15 1 0 1.146502 -1.096629 -1.756558 16 1 0 0.381088 -2.551958 -1.038967 17 6 0 0.334638 1.475792 -1.148442 18 1 0 1.146445 1.096647 -1.756570 19 1 0 0.380845 2.551969 -1.039167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408891 0.000000 3 O 1.412291 2.629152 0.000000 4 C 4.002577 3.983563 5.156824 0.000000 5 C 2.887236 3.301881 3.900377 1.471151 0.000000 6 C 2.887167 3.301987 3.900250 2.524213 1.485799 7 C 4.002456 3.983695 5.156620 2.831726 2.524216 8 C 4.805122 4.539334 6.077191 2.437422 2.872249 9 C 4.805175 4.539277 6.077281 1.347464 2.466827 10 H 4.488011 4.470997 5.538446 1.090463 2.187072 11 H 4.487818 4.471202 5.538108 3.922041 3.497210 12 H 5.763514 5.363657 7.056371 3.394085 3.960296 13 H 5.763591 5.363579 7.056503 2.134288 3.468373 14 C 2.651290 3.436574 3.273145 3.783045 2.490875 15 H 2.560982 3.704380 2.722747 4.260759 2.817132 16 H 3.299742 3.927283 3.821064 4.655617 3.485096 17 C 2.651403 3.436330 3.273416 2.439948 1.348698 18 H 2.561002 3.704149 2.722923 3.455912 2.162742 19 H 3.299924 3.926943 3.821489 2.687349 2.135993 6 7 8 9 10 6 C 0.000000 7 C 1.471150 0.000000 8 C 2.466825 1.347464 0.000000 9 C 2.872244 2.437421 1.456838 0.000000 10 H 3.497208 3.922041 3.440957 2.130295 0.000000 11 H 2.187072 1.090463 2.130294 3.440956 5.012241 12 H 3.468371 2.134288 1.089469 2.184041 4.305874 13 H 3.960291 3.394084 2.184040 1.089469 2.492580 14 C 1.348698 2.439942 3.674914 4.219595 4.661945 15 H 2.162743 3.455907 4.613274 4.947479 4.972507 16 H 2.135995 2.687344 4.029723 4.865621 5.607165 17 C 2.490873 3.783043 4.219597 3.674918 2.634325 18 H 2.817128 4.260758 4.947484 4.613280 3.705753 19 H 3.485093 4.655614 4.865622 4.029726 2.420367 11 12 13 14 15 11 H 0.000000 12 H 2.492581 0.000000 13 H 4.305874 2.459497 0.000000 14 C 2.634316 4.571990 5.306838 0.000000 15 H 3.705746 5.566953 6.032025 1.082869 0.000000 16 H 2.420357 4.747994 5.924235 1.082698 1.794095 17 C 4.661941 5.306840 4.571995 2.951588 2.765190 18 H 4.972503 6.032030 5.566959 2.765180 2.193276 19 H 5.607159 5.924235 4.747998 4.029508 3.796466 16 17 18 19 16 H 0.000000 17 C 4.029505 0.000000 18 H 3.796451 1.082867 0.000000 19 H 5.103927 1.082698 1.794094 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8594199 0.6778813 0.6405495 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5928474799 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_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) = -0.397991122975E-02 A.U. after 12 cycles NFock= 11 Conv=0.82D-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=2.55D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.53D-05 Max=8.99D-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=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.18D-07 Max=7.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.78D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.14D-08 Max=5.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.02D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-09 Max=1.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.006422530 0.000002214 0.007713549 2 8 0.000859156 -0.000000387 0.002620248 3 8 0.000778203 0.000000482 0.000144418 4 6 -0.000254278 -0.000018541 0.000024113 5 6 -0.000461647 0.000114053 -0.000813649 6 6 -0.000461952 -0.000114869 -0.000813925 7 6 -0.000254757 0.000018404 0.000024217 8 6 -0.000042447 -0.000013505 0.000448645 9 6 -0.000042301 0.000013900 0.000448431 10 1 -0.000012921 -0.000002309 0.000026922 11 1 -0.000012990 0.000002303 0.000026955 12 1 0.000018593 0.000001648 0.000080997 13 1 0.000018605 -0.000001576 0.000080946 14 6 -0.002743451 -0.000794492 -0.004212184 15 1 -0.000124177 -0.000012773 -0.000121869 16 1 -0.000409912 -0.000046575 -0.000672538 17 6 -0.002742369 0.000792933 -0.004211052 18 1 -0.000124137 0.000012677 -0.000121859 19 1 -0.000409748 0.000046413 -0.000672367 ------------------------------------------------------------------- Cartesian Forces: Max 0.007713549 RMS 0.001698279 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 = 0.000000144 at pt 33 Maximum DWI gradient std dev = 0.005321680 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24417 NET REACTION COORDINATE UP TO THIS POINT = 2.44175 # 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 16 0 1.861467 0.000018 0.457345 2 8 0 1.381775 0.000424 1.781055 3 8 0 3.104351 -0.000150 -0.211252 4 6 0 -1.855417 1.415735 -0.072391 5 6 0 -0.699417 0.743199 -0.686375 6 6 0 -0.699344 -0.743263 -0.686306 7 6 0 -1.855252 -1.415861 -0.072220 8 6 0 -2.896495 -0.728604 0.436376 9 6 0 -2.896581 0.728417 0.436284 10 1 0 -1.835120 2.505987 -0.064419 11 1 0 -1.834825 -2.506109 -0.064114 12 1 0 -3.761141 -1.229830 0.870026 13 1 0 -3.761290 1.229595 0.869864 14 6 0 0.325196 -1.478130 -1.163184 15 1 0 1.141873 -1.095935 -1.762394 16 1 0 0.364818 -2.555620 -1.066330 17 6 0 0.325072 1.478120 -1.163279 18 1 0 1.141818 1.095948 -1.762405 19 1 0 0.364581 2.555624 -1.066524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407946 0.000000 3 O 1.411306 2.633734 0.000000 4 C 4.012493 3.989709 5.159778 0.000000 5 C 2.901472 3.312294 3.904735 1.471603 0.000000 6 C 2.901406 3.312401 3.904611 2.524810 1.486462 7 C 4.012375 3.989842 5.159576 2.831595 2.524813 8 C 4.813473 4.543483 6.079491 2.437391 2.872964 9 C 4.813525 4.543426 6.079580 1.347286 2.467410 10 H 4.496317 4.475716 5.540817 1.090470 2.187252 11 H 4.496128 4.475922 5.540482 3.921907 3.497766 12 H 5.770316 5.365919 7.058063 3.393957 3.960982 13 H 5.770392 5.365841 7.058195 2.134209 3.468938 14 C 2.677903 3.459917 3.288510 3.784092 2.492285 15 H 2.578017 3.716932 2.730953 4.260087 2.816129 16 H 3.330590 3.959187 3.842737 4.657147 3.487000 17 C 2.678006 3.459670 3.288773 2.438946 1.348007 18 H 2.578032 3.716701 2.731124 3.455695 2.161578 19 H 3.330760 3.958843 3.843150 2.686268 2.135764 6 7 8 9 10 6 C 0.000000 7 C 1.471602 0.000000 8 C 2.467408 1.347286 0.000000 9 C 2.872960 2.437390 1.457021 0.000000 10 H 3.497764 3.921907 3.440914 2.130060 0.000000 11 H 2.187251 1.090470 2.130060 3.440913 5.012096 12 H 3.468936 2.134209 1.089446 2.184108 4.305702 13 H 3.960978 3.393956 2.184107 1.089446 2.492428 14 C 1.348008 2.438941 3.674190 4.219834 4.663415 15 H 2.161579 3.455691 4.612801 4.946873 4.971865 16 H 2.135766 2.686265 4.028930 4.866156 5.609226 17 C 2.492283 3.784091 4.219836 3.674194 2.632571 18 H 2.816126 4.260087 4.946878 4.612806 3.705877 19 H 3.486998 4.657143 4.866156 4.028932 2.417718 11 12 13 14 15 11 H 0.000000 12 H 2.492428 0.000000 13 H 4.305701 2.459424 0.000000 14 C 2.632564 4.570968 5.307017 0.000000 15 H 3.705871 5.566607 6.031408 1.082629 0.000000 16 H 2.417710 4.746655 5.924649 1.082560 1.794157 17 C 4.663411 5.307020 4.570973 2.956250 2.766200 18 H 4.971863 6.031413 5.566613 2.766191 2.191883 19 H 5.609220 5.924649 4.746659 4.035103 3.797670 16 17 18 19 16 H 0.000000 17 C 4.035101 0.000000 18 H 3.797658 1.082627 0.000000 19 H 5.111244 1.082560 1.794157 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8462014 0.6750850 0.6392846 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2827098377 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_IRC.chk" B after Tr= -0.000430 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) = -0.469956710276E-02 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.52D-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=9.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.42D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.76D-07 Max=6.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.65D-07 Max=1.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.91D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.01D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.005749510 0.000001726 0.007044896 2 8 0.001036310 -0.000000256 0.002529749 3 8 0.000728769 0.000000547 0.000291335 4 6 -0.000255317 -0.000014922 -0.000011597 5 6 -0.000535894 0.000087957 -0.000870836 6 6 -0.000536171 -0.000088680 -0.000871076 7 6 -0.000255741 0.000014798 -0.000011530 8 6 -0.000023429 -0.000009503 0.000467292 9 6 -0.000023299 0.000009853 0.000467114 10 1 -0.000012626 -0.000002142 0.000021072 11 1 -0.000012686 0.000002135 0.000021097 12 1 0.000021849 0.000001388 0.000084722 13 1 0.000021858 -0.000001324 0.000084678 14 6 -0.002471937 -0.000519261 -0.003880827 15 1 -0.000128324 0.000007469 -0.000143426 16 1 -0.000351871 -0.000020475 -0.000599753 17 6 -0.002470988 0.000517908 -0.003879887 18 1 -0.000128285 -0.000007555 -0.000143412 19 1 -0.000351729 0.000020337 -0.000599611 ------------------------------------------------------------------- Cartesian Forces: Max 0.007044896 RMS 0.001552475 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 = 0.000000076 at pt 33 Maximum DWI gradient std dev = 0.004985432 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24416 NET REACTION COORDINATE UP TO THIS POINT = 2.68591 # 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 16 0 1.869574 0.000021 0.467432 2 8 0 1.385132 0.000423 1.788504 3 8 0 3.106522 -0.000148 -0.210204 4 6 0 -1.856501 1.415687 -0.072478 5 6 0 -0.701721 0.743454 -0.689941 6 6 0 -0.701649 -0.743520 -0.689873 7 6 0 -1.856337 -1.415813 -0.072307 8 6 0 -2.896514 -0.728680 0.438268 9 6 0 -2.896600 0.728494 0.438175 10 1 0 -1.835749 2.505924 -0.063562 11 1 0 -1.835457 -2.506046 -0.063256 12 1 0 -3.760065 -1.229796 0.874169 13 1 0 -3.760213 1.229564 0.874005 14 6 0 0.315811 -1.479704 -1.178113 15 1 0 1.136467 -1.094450 -1.769506 16 1 0 0.349633 -2.558235 -1.092958 17 6 0 0.315690 1.479689 -1.178205 18 1 0 1.136413 1.094460 -1.769517 19 1 0 0.349403 2.558231 -1.093145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407095 0.000000 3 O 1.410401 2.637805 0.000000 4 C 4.022343 3.996799 5.162862 0.000000 5 C 2.916121 3.324115 3.909707 1.471962 0.000000 6 C 2.916058 3.324223 3.909585 2.525279 1.486974 7 C 4.022228 3.996932 5.162663 2.831499 2.525281 8 C 4.821561 4.548321 6.081753 2.437375 2.873526 9 C 4.821613 4.548264 6.081841 1.347148 2.467866 10 H 4.504544 4.481267 5.543278 1.090471 2.187388 11 H 4.504359 4.481472 5.542948 3.921800 3.498191 12 H 5.776739 5.368658 7.059597 3.393858 3.961517 13 H 5.776814 5.368582 7.059728 2.134149 3.469381 14 C 2.703994 3.483538 3.303634 3.784792 2.493213 15 H 2.595998 3.730954 2.740445 4.258937 2.814656 16 H 3.360016 3.990214 3.863094 4.658375 3.488398 17 C 2.704088 3.483288 3.303890 2.438266 1.347430 18 H 2.596009 3.730723 2.740612 3.455526 2.160423 19 H 3.360173 3.989865 3.863495 2.685737 2.135615 6 7 8 9 10 6 C 0.000000 7 C 1.471961 0.000000 8 C 2.467864 1.347148 0.000000 9 C 2.873522 2.437374 1.457174 0.000000 10 H 3.498190 3.921800 3.440889 2.129883 0.000000 11 H 2.187388 1.090471 2.129883 3.440888 5.011970 12 H 3.469379 2.134150 1.089424 2.184162 4.305570 13 H 3.961514 3.393857 2.184161 1.089425 2.492326 14 C 1.347431 2.438261 3.673657 4.219966 4.664403 15 H 2.160424 3.455523 4.612266 4.945970 4.970614 16 H 2.135618 2.685734 4.028573 4.866723 5.610816 17 C 2.493212 3.784791 4.219968 3.673661 2.631401 18 H 2.814654 4.258938 4.945974 4.612270 3.706246 19 H 3.488395 4.658372 4.866723 4.028575 2.416126 11 12 13 14 15 11 H 0.000000 12 H 2.492327 0.000000 13 H 4.305569 2.459360 0.000000 14 C 2.631395 4.570238 5.307098 0.000000 15 H 3.706241 5.566269 6.030479 1.082424 0.000000 16 H 2.416119 4.745941 5.925133 1.082417 1.794294 17 C 4.664400 5.307101 4.570242 2.959392 2.765774 18 H 4.970612 6.030484 5.566275 2.765767 2.188910 19 H 5.610810 5.925133 4.745944 4.038968 3.797238 16 17 18 19 16 H 0.000000 17 C 4.038966 0.000000 18 H 3.797228 1.082422 0.000000 19 H 5.116466 1.082417 1.794294 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8331997 0.6722121 0.6380439 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9734376926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_IRC.chk" B after Tr= -0.000420 0.000000 -0.000622 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) = -0.535630037609E-02 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.20D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.62D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=6.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.59D-07 Max=1.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.72D-08 Max=5.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.99D-09 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.005086734 0.000001317 0.006374766 2 8 0.001190769 -0.000000151 0.002428538 3 8 0.000683344 0.000000599 0.000420704 4 6 -0.000257719 -0.000008859 -0.000049877 5 6 -0.000596116 0.000067706 -0.000919097 6 6 -0.000596370 -0.000068353 -0.000919307 7 6 -0.000258091 0.000008748 -0.000049845 8 6 -0.000000853 -0.000007270 0.000483233 9 6 -0.000000739 0.000007579 0.000483092 10 1 -0.000013011 -0.000001707 0.000014514 11 1 -0.000013063 0.000001702 0.000014531 12 1 0.000025287 0.000001329 0.000088040 13 1 0.000025295 -0.000001272 0.000088004 14 6 -0.002211859 -0.000295646 -0.003543917 15 1 -0.000128842 0.000024073 -0.000156931 16 1 -0.000297528 -0.000001304 -0.000528250 17 6 -0.002211033 0.000294475 -0.003543150 18 1 -0.000128803 -0.000024156 -0.000156918 19 1 -0.000297403 0.000001191 -0.000528130 ------------------------------------------------------------------- Cartesian Forces: Max 0.006374766 RMS 0.001410437 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 = 0.000000026 at pt 33 Maximum DWI gradient std dev = 0.004622503 at pt 71 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24416 NET REACTION COORDINATE UP TO THIS POINT = 2.93007 # 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 16 0 1.877419 0.000022 0.477434 2 8 0 1.389293 0.000423 1.796345 3 8 0 3.108762 -0.000146 -0.208654 4 6 0 -1.857695 1.415666 -0.072752 5 6 0 -0.704493 0.743647 -0.694046 6 6 0 -0.704422 -0.743716 -0.693979 7 6 0 -1.857533 -1.415792 -0.072581 8 6 0 -2.896439 -0.728745 0.440416 9 6 0 -2.896525 0.728561 0.440323 10 1 0 -1.836480 2.505881 -0.062978 11 1 0 -1.836191 -2.506004 -0.062671 12 1 0 -3.758716 -1.229762 0.878895 13 1 0 -3.758864 1.229532 0.878730 14 6 0 0.306622 -1.480585 -1.193059 15 1 0 1.130378 -1.092216 -1.777754 16 1 0 0.335588 -2.559906 -1.118674 17 6 0 0.306504 1.480566 -1.193147 18 1 0 1.130326 1.092222 -1.777763 19 1 0 0.335363 2.559896 -1.118856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406340 0.000000 3 O 1.409583 2.641325 0.000000 4 C 4.032099 4.004918 5.166109 0.000000 5 C 2.931145 3.337419 3.915322 1.472240 0.000000 6 C 2.931085 3.337529 3.915202 2.525647 1.487364 7 C 4.031986 4.005050 5.165913 2.831458 2.525649 8 C 4.829305 4.553870 6.083962 2.437381 2.873947 9 C 4.829356 4.553813 6.084049 1.347044 2.468203 10 H 4.512696 4.487763 5.545883 1.090466 2.187489 11 H 4.512514 4.487969 5.545557 3.921741 3.498515 12 H 5.782694 5.371877 7.060947 3.393788 3.961915 13 H 5.782769 5.371802 7.061077 2.134106 3.469711 14 C 2.729496 3.507434 3.318545 3.785184 2.493707 15 H 2.614752 3.746342 2.751126 4.257355 2.812750 16 H 3.387925 4.020312 3.882139 4.659357 3.489347 17 C 2.729583 3.507181 3.318793 2.437879 1.346946 18 H 2.614759 3.746110 2.751287 3.455423 2.159284 19 H 3.388072 4.019959 3.882528 2.685721 2.135538 6 7 8 9 10 6 C 0.000000 7 C 1.472239 0.000000 8 C 2.468201 1.347043 0.000000 9 C 2.873944 2.437380 1.457306 0.000000 10 H 3.498514 3.921742 3.440890 2.129759 0.000000 11 H 2.187489 1.090465 2.129759 3.440889 5.011885 12 H 3.469710 2.134107 1.089405 2.184204 4.305478 13 H 3.961912 3.393788 2.184204 1.089405 2.492276 14 C 1.346946 2.437875 3.673296 4.220001 4.664963 15 H 2.159284 3.455420 4.611685 4.944798 4.968803 16 H 2.135540 2.685719 4.028636 4.867344 5.612002 17 C 2.493706 3.785183 4.220003 3.673299 2.630767 18 H 2.812749 4.257356 4.944803 4.611689 3.706866 19 H 3.489345 4.659354 4.867343 4.028638 2.415512 11 12 13 14 15 11 H 0.000000 12 H 2.492276 0.000000 13 H 4.305478 2.459294 0.000000 14 C 2.630762 4.569778 5.307092 0.000000 15 H 3.706863 5.565962 6.029271 1.082254 0.000000 16 H 2.415507 4.745829 5.925707 1.082269 1.794489 17 C 4.664960 5.307094 4.569782 2.961151 2.764007 18 H 4.968802 6.029276 5.565967 2.764001 2.184437 19 H 5.611997 5.925706 4.745831 4.041264 3.795275 16 17 18 19 16 H 0.000000 17 C 4.041262 0.000000 18 H 3.795266 1.082252 0.000000 19 H 5.119802 1.082269 1.794489 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8203952 0.6692727 0.6368243 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6647953572 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_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) = -0.595348119367E-02 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.22D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.11D-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=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.33D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.55D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.56D-08 Max=5.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.85D-09 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.004455025 0.000000969 0.005725802 2 8 0.001319051 -0.000000063 0.002320476 3 8 0.000642099 0.000000642 0.000529243 4 6 -0.000261037 -0.000002553 -0.000090152 5 6 -0.000640117 0.000052188 -0.000955070 6 6 -0.000640348 -0.000052762 -0.000955251 7 6 -0.000261367 0.000002452 -0.000090150 8 6 0.000023897 -0.000006236 0.000495976 9 6 0.000024001 0.000006510 0.000495869 10 1 -0.000014054 -0.000001175 0.000007302 11 1 -0.000014099 0.000001169 0.000007313 12 1 0.000028815 0.000001397 0.000090750 13 1 0.000028823 -0.000001346 0.000090722 14 6 -0.001970318 -0.000125820 -0.003212603 15 1 -0.000126335 0.000036031 -0.000163321 16 1 -0.000249126 0.000011496 -0.000460857 17 6 -0.001969595 0.000124799 -0.003211983 18 1 -0.000126299 -0.000036108 -0.000163306 19 1 -0.000249018 -0.000011593 -0.000460760 ------------------------------------------------------------------- Cartesian Forces: Max 0.005725802 RMS 0.001276170 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 73 Maximum DWI gradient std dev = 0.004236062 at pt 71 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24415 NET REACTION COORDINATE UP TO THIS POINT = 3.17422 # 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 16 0 1.884953 0.000024 0.487305 2 8 0 1.394295 0.000423 1.804576 3 8 0 3.111081 -0.000144 -0.206591 4 6 0 -1.859016 1.415675 -0.073258 5 6 0 -0.707718 0.743792 -0.698709 6 6 0 -0.707648 -0.743864 -0.698643 7 6 0 -1.858856 -1.415803 -0.073087 8 6 0 -2.896242 -0.728802 0.442839 9 6 0 -2.896327 0.728620 0.442745 10 1 0 -1.837364 2.505865 -0.062764 11 1 0 -1.837077 -2.505988 -0.062456 12 1 0 -3.757055 -1.229724 0.884251 13 1 0 -3.757203 1.229497 0.884084 14 6 0 0.297634 -1.480874 -1.207946 15 1 0 1.123716 -1.089341 -1.786965 16 1 0 0.322662 -2.560773 -1.143342 17 6 0 0.297520 1.480850 -1.208032 18 1 0 1.123666 1.089344 -1.786974 19 1 0 0.322443 2.560757 -1.143519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.405684 0.000000 3 O 1.408858 2.644266 0.000000 4 C 4.041732 4.014129 5.169543 0.000000 5 C 2.946483 3.352237 3.921587 1.472448 0.000000 6 C 2.946425 3.352348 3.921470 2.525938 1.487656 7 C 4.041622 4.014262 5.169350 2.831478 2.525940 8 C 4.836630 4.560132 6.086101 2.437412 2.874248 9 C 4.836680 4.560076 6.086187 1.346967 2.468432 10 H 4.520781 4.495311 5.548682 1.090455 2.187562 11 H 4.520602 4.495517 5.548360 3.921740 3.498763 12 H 5.788100 5.375562 7.062088 3.393746 3.962194 13 H 5.788174 5.375487 7.062217 2.134076 3.469943 14 C 2.754363 3.531599 3.333280 3.785321 2.493831 15 H 2.634104 3.762973 2.762889 4.255419 2.810486 16 H 3.414300 4.049486 3.899949 4.660144 3.489919 17 C 2.754443 3.531343 3.333519 2.437745 1.346538 18 H 2.634107 3.762741 2.763044 3.455387 2.158169 19 H 3.414437 4.049129 3.900327 2.686156 2.135521 6 7 8 9 10 6 C 0.000000 7 C 1.472447 0.000000 8 C 2.468431 1.346967 0.000000 9 C 2.874246 2.437412 1.457422 0.000000 10 H 3.498762 3.921740 3.440920 2.129682 0.000000 11 H 2.187562 1.090455 2.129682 3.440920 5.011854 12 H 3.469942 2.134077 1.089388 2.184236 4.305424 13 H 3.962192 3.393746 2.184236 1.089388 2.492272 14 C 1.346538 2.437742 3.673084 4.219956 4.665163 15 H 2.158169 3.455385 4.611082 4.943413 4.966525 16 H 2.135523 2.686154 4.029073 4.868025 5.612859 17 C 2.493830 3.785320 4.219958 3.673087 2.630594 18 H 2.810485 4.255420 4.943418 4.611085 3.707712 19 H 3.489917 4.660141 4.868025 4.029074 2.415742 11 12 13 14 15 11 H 0.000000 12 H 2.492272 0.000000 13 H 4.305424 2.459221 0.000000 14 C 2.630589 4.569559 5.307015 0.000000 15 H 3.707710 5.565701 6.027842 1.082114 0.000000 16 H 2.415738 4.746253 5.926374 1.082120 1.794728 17 C 4.665161 5.307017 4.569563 2.961723 2.761095 18 H 4.966525 6.027848 5.565705 2.761090 2.178685 19 H 5.612854 5.926373 4.746255 4.042220 3.792002 16 17 18 19 16 H 0.000000 17 C 4.042219 0.000000 18 H 3.791995 1.082113 0.000000 19 H 5.121530 1.082120 1.794728 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8077654 0.6662795 0.6356219 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3565050989 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_IRC.chk" B after Tr= -0.000391 0.000000 -0.000614 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) = -0.649561804892E-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=2.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.27D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.22D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.53D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.41D-08 Max=4.93D-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 16 0.003869345 0.000000679 0.005114803 2 8 0.001419392 0.000000013 0.002208269 3 8 0.000604443 0.000000673 0.000615184 4 6 -0.000264631 0.000002462 -0.000130916 5 6 -0.000667223 0.000040390 -0.000976781 6 6 -0.000667431 -0.000040902 -0.000976935 7 6 -0.000264924 -0.000002554 -0.000130941 8 6 0.000049354 -0.000005981 0.000504701 9 6 0.000049450 0.000006228 0.000504626 10 1 -0.000015637 -0.000000671 -0.000000326 11 1 -0.000015678 0.000000665 -0.000000322 12 1 0.000032296 0.000001531 0.000092619 13 1 0.000032303 -0.000001485 0.000092597 14 6 -0.001751559 -0.000006968 -0.002895400 15 1 -0.000121540 0.000043070 -0.000163844 16 1 -0.000207809 0.000018950 -0.000399342 17 6 -0.001750931 0.000006075 -0.002894901 18 1 -0.000121506 -0.000043143 -0.000163830 19 1 -0.000207715 -0.000019032 -0.000399264 ------------------------------------------------------------------- Cartesian Forces: Max 0.005114803 RMS 0.001152187 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 = 0.000000031 at pt 68 Maximum DWI gradient std dev = 0.003846034 at pt 47 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24416 NET REACTION COORDINATE UP TO THIS POINT = 3.41838 # 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 16 0 1.892137 0.000025 0.497002 2 8 0 1.400153 0.000423 1.813186 3 8 0 3.113482 -0.000141 -0.204015 4 6 0 -1.860476 1.415714 -0.074037 5 6 0 -0.711367 0.743899 -0.703927 6 6 0 -0.711298 -0.743973 -0.703861 7 6 0 -1.860318 -1.415842 -0.073866 8 6 0 -2.895900 -0.728854 0.445547 9 6 0 -2.895984 0.728672 0.445452 10 1 0 -1.838448 2.505878 -0.063016 11 1 0 -1.838164 -2.506001 -0.062708 12 1 0 -3.755049 -1.229682 0.890259 13 1 0 -3.755196 1.229458 0.890091 14 6 0 0.288846 -1.480692 -1.222700 15 1 0 1.116598 -1.085993 -1.796955 16 1 0 0.310772 -2.561000 -1.166871 17 6 0 0.288734 1.480663 -1.222783 18 1 0 1.116550 1.085992 -1.796963 19 1 0 0.310557 2.560978 -1.167044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.405129 0.000000 3 O 1.408229 2.646619 0.000000 4 C 4.051218 4.024471 5.173181 0.000000 5 C 2.962061 3.368550 3.928482 1.472600 0.000000 6 C 2.962006 3.368661 3.928368 2.526171 1.487872 7 C 4.051109 4.024605 5.172990 2.831556 2.526172 8 C 4.843470 4.567094 6.088154 2.437466 2.874452 9 C 4.843520 4.567038 6.088239 1.346912 2.468574 10 H 4.528816 4.503995 5.551722 1.090442 2.187612 11 H 4.528640 4.504202 5.551405 3.921795 3.498955 12 H 5.792886 5.379689 7.062996 3.393728 3.962379 13 H 5.792960 5.379615 7.063124 2.134057 3.470095 14 C 2.778568 3.556024 3.347883 3.785258 2.493663 15 H 2.653890 3.780717 2.775622 4.253229 2.807966 16 H 3.439191 4.077791 3.916666 4.660779 3.490192 17 C 2.778642 3.555766 3.348114 2.437815 1.346193 18 H 2.653890 3.780485 2.775771 3.455412 2.157089 19 H 3.439320 4.077430 3.917032 2.686946 2.135552 6 7 8 9 10 6 C 0.000000 7 C 1.472599 0.000000 8 C 2.468573 1.346912 0.000000 9 C 2.874450 2.437465 1.457526 0.000000 10 H 3.498954 3.921795 3.440978 2.129643 0.000000 11 H 2.187612 1.090441 2.129643 3.440977 5.011879 12 H 3.470094 2.134057 1.089374 2.184261 4.305403 13 H 3.962377 3.393728 2.184261 1.089374 2.492305 14 C 1.346193 2.437812 3.672997 4.219853 4.665081 15 H 2.157089 3.455411 4.610477 4.941884 4.963908 16 H 2.135554 2.686945 4.029813 4.868759 5.613456 17 C 2.493662 3.785258 4.219856 3.673000 2.630785 18 H 2.807965 4.253231 4.941889 4.610481 3.708728 19 H 3.490190 4.660776 4.868758 4.029814 2.416638 11 12 13 14 15 11 H 0.000000 12 H 2.492305 0.000000 13 H 4.305403 2.459139 0.000000 14 C 2.630781 4.569539 5.306889 0.000000 15 H 3.708726 5.565493 6.026268 1.082003 0.000000 16 H 2.416635 4.747114 5.927120 1.081972 1.794995 17 C 4.665079 5.306891 4.569542 2.961355 2.757310 18 H 4.963908 6.026274 5.565496 2.757306 2.171985 19 H 5.613452 5.927120 4.747115 4.042111 3.787729 16 17 18 19 16 H 0.000000 17 C 4.042110 0.000000 18 H 3.787722 1.082001 0.000000 19 H 5.121978 1.081972 1.794995 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7952864 0.6632464 0.6344322 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0482839583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_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) = -0.698772145148E-02 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.47D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.16D-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=4.32D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.14D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.51D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=4.28D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.48D-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 16 0.003339417 0.000000434 0.004553216 2 8 0.001491584 0.000000077 0.002093877 3 8 0.000569380 0.000000697 0.000678091 4 6 -0.000267771 0.000005417 -0.000169963 5 6 -0.000678324 0.000031447 -0.000983720 6 6 -0.000678511 -0.000031905 -0.000983852 7 6 -0.000268036 -0.000005503 -0.000170011 8 6 0.000074044 -0.000006223 0.000508446 9 6 0.000074134 0.000006447 0.000508403 10 1 -0.000017565 -0.000000278 -0.000007967 11 1 -0.000017603 0.000000272 -0.000007968 12 1 0.000035564 0.000001691 0.000093430 13 1 0.000035572 -0.000001649 0.000093415 14 6 -0.001557364 0.000067629 -0.002598431 15 1 -0.000115158 0.000045609 -0.000159937 16 1 -0.000173750 0.000022269 -0.000344569 17 6 -0.001556818 -0.000068415 -0.002598033 18 1 -0.000115127 -0.000045676 -0.000159923 19 1 -0.000173669 -0.000022340 -0.000344507 ------------------------------------------------------------------- Cartesian Forces: Max 0.004553216 RMS 0.001039783 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 = 0.003475929 at pt 47 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24416 NET REACTION COORDINATE UP TO THIS POINT = 3.66253 # 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 16 0 1.898945 0.000026 0.506495 2 8 0 1.406858 0.000423 1.822154 3 8 0 3.115964 -0.000138 -0.200947 4 6 0 -1.862084 1.415776 -0.075121 5 6 0 -0.715395 0.743977 -0.709673 6 6 0 -0.715327 -0.744054 -0.709609 7 6 0 -1.861927 -1.415904 -0.074951 8 6 0 -2.895395 -0.728900 0.448538 9 6 0 -2.895479 0.728720 0.448443 10 1 0 -1.839776 2.505915 -0.063815 11 1 0 -1.839494 -2.506039 -0.063508 12 1 0 -3.752676 -1.229637 0.896915 13 1 0 -3.752822 1.229415 0.896746 14 6 0 0.280246 -1.480171 -1.237254 15 1 0 1.109138 -1.082365 -1.807539 16 1 0 0.299785 -2.560755 -1.189215 17 6 0 0.280137 1.480138 -1.237335 18 1 0 1.109091 1.082359 -1.807547 19 1 0 0.299576 2.560728 -1.189385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.404673 0.000000 3 O 1.407697 2.648392 0.000000 4 C 4.060538 4.035946 5.177027 0.000000 5 C 2.977801 3.386293 3.935965 1.472707 0.000000 6 C 2.977747 3.386405 3.935853 2.526359 1.488031 7 C 4.060430 4.036081 5.176840 2.831680 2.526361 8 C 4.849782 4.574726 6.090103 2.437537 2.874582 9 C 4.849831 4.574669 6.090188 1.346874 2.468650 10 H 4.536823 4.513867 5.555039 1.090426 2.187645 11 H 4.536650 4.514075 5.554727 3.921897 3.499105 12 H 5.797008 5.384227 7.063652 3.393729 3.962493 13 H 5.797082 5.384153 7.063778 2.134045 3.470187 14 C 2.802111 3.580697 3.362399 3.785055 2.493287 15 H 2.673971 3.799440 2.789212 4.250899 2.805308 16 H 3.462708 4.105313 3.932468 4.661296 3.490245 17 C 2.802180 3.580437 3.362622 2.438031 1.345899 18 H 2.673968 3.799207 2.789355 3.455481 2.156056 19 H 3.462829 4.104948 3.932822 2.687987 2.135620 6 7 8 9 10 6 C 0.000000 7 C 1.472707 0.000000 8 C 2.468649 1.346874 0.000000 9 C 2.874580 2.437536 1.457621 0.000000 10 H 3.499104 3.921897 3.441056 2.129633 0.000000 11 H 2.187645 1.090425 2.129633 3.441055 5.011954 12 H 3.470186 2.134045 1.089362 2.184279 4.305407 13 H 3.962491 3.393729 2.184279 1.089362 2.492363 14 C 1.345899 2.438029 3.673009 4.219716 4.664797 15 H 2.156056 3.455479 4.609892 4.940287 4.961090 16 H 2.135621 2.687986 4.030769 4.869526 5.613857 17 C 2.493286 3.785055 4.219718 3.673012 2.631235 18 H 2.805308 4.250901 4.940292 4.609895 3.709842 19 H 3.490243 4.661294 4.869526 4.030770 2.418003 11 12 13 14 15 11 H 0.000000 12 H 2.492364 0.000000 13 H 4.305407 2.459052 0.000000 14 C 2.631232 4.569672 5.306737 0.000000 15 H 3.709842 5.565338 6.024628 1.081914 0.000000 16 H 2.418000 4.748289 5.927921 1.081828 1.795276 17 C 4.664795 5.306739 4.569675 2.960309 2.752962 18 H 4.961091 6.024634 5.565342 2.752958 2.164724 19 H 5.613853 5.927921 4.748291 4.041229 3.782808 16 17 18 19 16 H 0.000000 17 C 4.041228 0.000000 18 H 3.782802 1.081912 0.000000 19 H 5.121483 1.081828 1.795276 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7829366 0.6601878 0.6332502 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7399005701 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_IRC.chk" B after Tr= -0.000360 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) = -0.743486353957E-02 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-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=4.27D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.07D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.49D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=4.15D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.27D-09 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.79D-09 Max=1.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.002870420 0.000000232 0.004047737 2 8 0.001536738 0.000000132 0.001978804 3 8 0.000535781 0.000000713 0.000718648 4 6 -0.000269753 0.000006215 -0.000204847 5 6 -0.000675539 0.000024648 -0.000976639 6 6 -0.000675706 -0.000025060 -0.000976751 7 6 -0.000269998 -0.000006297 -0.000204914 8 6 0.000096604 -0.000006792 0.000506345 9 6 0.000096690 0.000006997 0.000506327 10 1 -0.000019593 -0.000000040 -0.000015130 11 1 -0.000019627 0.000000033 -0.000015135 12 1 0.000038448 0.000001851 0.000093036 13 1 0.000038456 -0.000001812 0.000093027 14 6 -0.001387510 0.000107091 -0.002325678 15 1 -0.000107837 0.000044552 -0.000153035 16 1 -0.000146400 0.000022660 -0.000296731 17 6 -0.001387037 -0.000107788 -0.002325360 18 1 -0.000107809 -0.000044614 -0.000153022 19 1 -0.000146330 -0.000022722 -0.000296682 ------------------------------------------------------------------- Cartesian Forces: Max 0.004047737 RMS 0.000939309 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 = 0.003150794 at pt 71 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24416 NET REACTION COORDINATE UP TO THIS POINT = 3.90670 # 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 16 0 1.905368 0.000026 0.515766 2 8 0 1.414380 0.000424 1.831451 3 8 0 3.118519 -0.000134 -0.197427 4 6 0 -1.863841 1.415853 -0.076528 5 6 0 -0.719751 0.744034 -0.715907 6 6 0 -0.719684 -0.744113 -0.715843 7 6 0 -1.863685 -1.415982 -0.076358 8 6 0 -2.894718 -0.728942 0.451796 9 6 0 -2.894802 0.728763 0.451701 10 1 0 -1.841378 2.505972 -0.065214 11 1 0 -1.841099 -2.506096 -0.064907 12 1 0 -3.749930 -1.229591 0.904183 13 1 0 -3.750076 1.229372 0.904013 14 6 0 0.271818 -1.479438 -1.251556 15 1 0 1.101435 -1.078649 -1.818555 16 1 0 0.289548 -2.560199 -1.210370 17 6 0 0.271713 1.479400 -1.251635 18 1 0 1.101390 1.078639 -1.818561 19 1 0 0.289344 2.560166 -1.210537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.404314 0.000000 3 O 1.407260 2.649611 0.000000 4 C 4.069682 4.048524 5.181076 0.000000 5 C 2.993629 3.405363 3.943973 1.472782 0.000000 6 C 2.993577 3.405476 3.943864 2.526514 1.488147 7 C 4.069576 4.048660 5.180892 2.831834 2.526515 8 C 4.855545 4.582985 6.091936 2.437618 2.874661 9 C 4.855594 4.582928 6.092019 1.346848 2.468682 10 H 4.544822 4.524938 5.558654 1.090409 2.187664 11 H 4.544651 4.525148 5.558347 3.922032 3.499224 12 H 5.800450 5.389142 7.064043 3.393744 3.962558 13 H 5.800524 5.389068 7.064167 2.134038 3.470240 14 C 2.825018 3.605603 3.376868 3.784764 2.492781 15 H 2.694235 3.819015 2.803548 4.248535 2.802628 16 H 3.484992 4.132156 3.947539 4.661724 3.490148 17 C 2.825082 3.605341 3.377083 2.438340 1.345648 18 H 2.694229 3.818782 2.803683 3.455573 2.155078 19 H 3.485107 4.131788 3.947881 2.689170 2.135712 6 7 8 9 10 6 C 0.000000 7 C 1.472782 0.000000 8 C 2.468681 1.346848 0.000000 9 C 2.874659 2.437618 1.457706 0.000000 10 H 3.499224 3.922033 3.441147 2.129642 0.000000 11 H 2.187664 1.090409 2.129641 3.441147 5.012068 12 H 3.470239 2.134039 1.089353 2.184292 4.305430 13 H 3.962556 3.393744 2.184292 1.089353 2.492436 14 C 1.345648 2.438338 3.673092 4.219564 4.664386 15 H 2.155078 3.455572 4.609341 4.938695 4.958211 16 H 2.135714 2.689169 4.031854 4.870302 5.614117 17 C 2.492780 3.784764 4.219566 3.673095 2.631843 18 H 2.802628 4.248538 4.938699 4.609344 3.710982 19 H 3.490147 4.661721 4.870302 4.031855 2.419644 11 12 13 14 15 11 H 0.000000 12 H 2.492436 0.000000 13 H 4.305430 2.458963 0.000000 14 C 2.631840 4.569911 5.306577 0.000000 15 H 3.710982 5.565233 6.022997 1.081842 0.000000 16 H 2.419643 4.749656 5.928746 1.081691 1.795560 17 C 4.664384 5.306580 4.569914 2.958838 2.748355 18 H 4.958212 6.023002 5.565236 2.748352 2.157288 19 H 5.614114 5.928746 4.749658 4.039850 3.777586 16 17 18 19 16 H 0.000000 17 C 4.039849 0.000000 18 H 3.777581 1.081841 0.000000 19 H 5.120365 1.081691 1.795560 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7706999 0.6571169 0.6320713 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4312324372 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_IRC.chk" B after Tr= -0.000347 0.000000 -0.000572 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) = -0.784189773896E-02 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.50D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.01D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.48D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.10D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.12D-09 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.74D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.002463741 0.000000063 0.003600999 2 8 0.001556987 0.000000181 0.001864312 3 8 0.000502627 0.000000723 0.000738424 4 6 -0.000269981 0.000005225 -0.000233417 5 6 -0.000661661 0.000019453 -0.000957166 6 6 -0.000661814 -0.000019825 -0.000957262 7 6 -0.000270207 -0.000005303 -0.000233497 8 6 0.000115889 -0.000007578 0.000497858 9 6 0.000115975 0.000007768 0.000497863 10 1 -0.000021473 0.000000031 -0.000021345 11 1 -0.000021505 -0.000000038 -0.000021355 12 1 0.000040790 0.000001999 0.000091380 13 1 0.000040799 -0.000001964 0.000091376 14 6 -0.001240405 0.000121260 -0.002079258 15 1 -0.000100140 0.000041045 -0.000144407 16 1 -0.000124787 0.000021189 -0.000255573 17 6 -0.001239993 -0.000121883 -0.002079002 18 1 -0.000100116 -0.000041102 -0.000144395 19 1 -0.000124727 -0.000021244 -0.000255535 ------------------------------------------------------------------- Cartesian Forces: Max 0.003600999 RMS 0.000850415 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 = 0.002896830 at pt 71 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24417 NET REACTION COORDINATE UP TO THIS POINT = 4.15087 # 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 16 0 1.911416 0.000026 0.524812 2 8 0 1.422668 0.000425 1.841043 3 8 0 3.121133 -0.000130 -0.193509 4 6 0 -1.865739 1.415937 -0.078256 5 6 0 -0.724380 0.744076 -0.722571 6 6 0 -0.724315 -0.744157 -0.722508 7 6 0 -1.865585 -1.416066 -0.078086 8 6 0 -2.893871 -0.728980 0.455292 9 6 0 -2.893953 0.728802 0.455197 10 1 0 -1.843266 2.506042 -0.067224 11 1 0 -1.842990 -2.506167 -0.066918 12 1 0 -3.746823 -1.229546 0.911996 13 1 0 -3.746968 1.229330 0.911827 14 6 0 0.263543 -1.478599 -1.265572 15 1 0 1.093570 -1.075010 -1.829866 16 1 0 0.279910 -2.559464 -1.230370 17 6 0 0.263440 1.478558 -1.265650 18 1 0 1.093527 1.074995 -1.829871 19 1 0 0.279710 2.559427 -1.230534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.404044 0.000000 3 O 1.406912 2.650318 0.000000 4 C 4.078651 4.062142 5.185308 0.000000 5 C 3.009484 3.425631 3.952432 1.472834 0.000000 6 C 3.009434 3.425745 3.952326 2.526641 1.488233 7 C 4.078546 4.062278 5.185128 2.832003 2.526642 8 C 4.860768 4.591823 6.093639 2.437703 2.874707 9 C 4.860817 4.591766 6.093720 1.346830 2.468688 10 H 4.552830 4.537171 5.562563 1.090393 2.187673 11 H 4.552660 4.537382 5.562262 3.922187 3.499321 12 H 5.803225 5.394403 7.064164 3.393767 3.962594 13 H 5.803299 5.394329 7.064287 2.134036 3.470269 14 C 2.847331 3.630722 3.391314 3.784429 2.492213 15 H 2.714605 3.839327 2.818518 4.246229 2.800020 16 H 3.506204 4.158426 3.962047 4.662080 3.489962 17 C 2.847391 3.630458 3.391521 2.438694 1.345432 18 H 2.714597 3.839094 2.818646 3.455669 2.154160 19 H 3.506314 4.158055 3.962378 2.690403 2.135819 6 7 8 9 10 6 C 0.000000 7 C 1.472833 0.000000 8 C 2.468687 1.346830 0.000000 9 C 2.874705 2.437702 1.457782 0.000000 10 H 3.499321 3.922187 3.441244 2.129660 0.000000 11 H 2.187673 1.090393 2.129660 3.441244 5.012210 12 H 3.470268 2.134036 1.089345 2.184303 4.305464 13 H 3.962592 3.393767 2.184302 1.089345 2.492512 14 C 1.345432 2.438692 3.673222 4.219414 4.663910 15 H 2.154161 3.455668 4.608835 4.937164 4.955385 16 H 2.135821 2.690402 4.032990 4.871062 5.614280 17 C 2.492213 3.784429 4.219416 3.673225 2.632519 18 H 2.800021 4.246231 4.937168 4.608838 3.712085 19 H 3.489961 4.662078 4.871062 4.032991 2.421398 11 12 13 14 15 11 H 0.000000 12 H 2.492512 0.000000 13 H 4.305464 2.458876 0.000000 14 C 2.632517 4.570215 5.306425 0.000000 15 H 3.712085 5.565167 6.021434 1.081784 0.000000 16 H 2.421397 4.751104 5.929563 1.081562 1.795840 17 C 4.663908 5.306428 4.570218 2.957158 2.743750 18 H 4.955387 6.021439 5.565170 2.743748 2.150004 19 H 5.614277 5.929563 4.751105 4.038211 3.772359 16 17 18 19 16 H 0.000000 17 C 4.038210 0.000000 18 H 3.772356 1.081782 0.000000 19 H 5.118891 1.081562 1.795840 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7585674 0.6540449 0.6308914 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1222975887 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_IRC.chk" B after Tr= -0.000336 0.000000 -0.000556 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.821329299538E-02 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.94D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.46D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.07D-08 Max=4.06D-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 16 0.002117772 -0.000000077 0.003212355 2 8 0.001555182 0.000000223 0.001751556 3 8 0.000469158 0.000000729 0.000739632 4 6 -0.000268024 0.000003034 -0.000254222 5 6 -0.000639620 0.000015467 -0.000927398 6 6 -0.000639759 -0.000015808 -0.000927483 7 6 -0.000268238 -0.000003110 -0.000254316 8 6 0.000131077 -0.000008496 0.000482934 9 6 0.000131161 0.000008673 0.000482955 10 1 -0.000023000 -0.000000053 -0.000026267 11 1 -0.000023030 0.000000045 -0.000026277 12 1 0.000042466 0.000002129 0.000088508 13 1 0.000042476 -0.000002096 0.000088509 14 6 -0.001113708 0.000119223 -0.001859721 15 1 -0.000092520 0.000036195 -0.000135064 16 1 -0.000107801 0.000018727 -0.000220583 17 6 -0.001113347 -0.000119783 -0.001859513 18 1 -0.000092498 -0.000036248 -0.000135053 19 1 -0.000107748 -0.000018777 -0.000220552 ------------------------------------------------------------------- Cartesian Forces: Max 0.003212355 RMS 0.000772274 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 = 0.002743271 at pt 71 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24418 NET REACTION COORDINATE UP TO THIS POINT = 4.39505 # 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 16 0 1.917114 0.000026 0.533646 2 8 0 1.431656 0.000427 1.850891 3 8 0 3.123785 -0.000126 -0.189262 4 6 0 -1.867767 1.416021 -0.080286 5 6 0 -0.729232 0.744106 -0.729602 6 6 0 -0.729167 -0.744190 -0.729539 7 6 0 -1.867615 -1.416151 -0.080117 8 6 0 -2.892861 -0.729013 0.458983 9 6 0 -2.892943 0.728837 0.458888 10 1 0 -1.845433 2.506120 -0.069815 11 1 0 -1.845159 -2.506246 -0.069510 12 1 0 -3.743383 -1.229504 0.920266 13 1 0 -3.743527 1.229291 0.920096 14 6 0 0.255398 -1.477739 -1.279288 15 1 0 1.085599 -1.071567 -1.841374 16 1 0 0.270733 -2.558655 -1.249281 17 6 0 0.255298 1.477693 -1.279364 18 1 0 1.085558 1.071548 -1.841379 19 1 0 0.270538 2.558614 -1.249442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.403854 0.000000 3 O 1.406645 2.650570 0.000000 4 C 4.087454 4.076708 5.189695 0.000000 5 C 3.025326 3.446946 3.961260 1.472870 0.000000 6 C 3.025276 3.447061 3.961157 2.526747 1.488297 7 C 4.087350 4.076846 5.189519 2.832172 2.526749 8 C 4.865484 4.601189 6.095205 2.437785 2.874736 9 C 4.865532 4.601132 6.095285 1.346817 2.468682 10 H 4.560859 4.550486 5.566746 1.090379 2.187674 11 H 4.560690 4.550700 5.566451 3.922347 3.499401 12 H 5.805380 5.399983 7.064022 3.393794 3.962614 13 H 5.805454 5.399908 7.064143 2.134035 3.470286 14 C 2.869114 3.656033 3.405750 3.784083 2.491635 15 H 2.735040 3.860278 2.834018 4.244043 2.797556 16 H 3.526506 4.184222 3.976131 4.662380 3.489732 17 C 2.869170 3.655767 3.405949 2.439057 1.345246 18 H 2.735030 3.860045 2.834139 3.455755 2.153306 19 H 3.526611 4.183848 3.976450 2.691615 2.135933 6 7 8 9 10 6 C 0.000000 7 C 1.472869 0.000000 8 C 2.468681 1.346817 0.000000 9 C 2.874734 2.437785 1.457849 0.000000 10 H 3.499401 3.922347 3.441340 2.129682 0.000000 11 H 2.187674 1.090378 2.129681 3.441339 5.012366 12 H 3.470285 2.134035 1.089339 2.184310 4.305503 13 H 3.962612 3.393794 2.184310 1.089339 2.492585 14 C 1.345246 2.439055 3.673379 4.219276 4.663416 15 H 2.153306 3.455754 4.608376 4.935733 4.952698 16 H 2.135934 2.691615 4.034115 4.871785 5.614379 17 C 2.491635 3.784083 4.219278 3.673381 2.633200 18 H 2.797556 4.244045 4.935737 4.608379 3.713105 19 H 3.489731 4.662378 4.871786 4.034116 2.423140 11 12 13 14 15 11 H 0.000000 12 H 2.492585 0.000000 13 H 4.305503 2.458795 0.000000 14 C 2.633198 4.570548 5.306289 0.000000 15 H 3.713105 5.565129 6.019977 1.081735 0.000000 16 H 2.423140 4.752547 5.930347 1.081442 1.796110 17 C 4.663415 5.306292 4.570550 2.955432 2.739340 18 H 4.952700 6.019983 5.565132 2.739338 2.143115 19 H 5.614376 5.930347 4.752548 4.036491 3.767349 16 17 18 19 16 H 0.000000 17 C 4.036490 0.000000 18 H 3.767346 1.081733 0.000000 19 H 5.117269 1.081442 1.796110 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7465375 0.6509800 0.6297069 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8132397619 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_IRC.chk" B after Tr= -0.000327 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) = -0.855304804043E-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=9.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.18D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.86D-07 Max=6.42D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 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 16 0.001828650 -0.000000193 0.002878668 2 8 0.001534619 0.000000262 0.001641660 3 8 0.000434984 0.000000730 0.000724905 4 6 -0.000263652 0.000000254 -0.000266747 5 6 -0.000612062 0.000012416 -0.000889591 6 6 -0.000612188 -0.000012729 -0.000889666 7 6 -0.000263857 -0.000000327 -0.000266849 8 6 0.000141696 -0.000009438 0.000462044 9 6 0.000141778 0.000009603 0.000462082 10 1 -0.000024033 -0.000000255 -0.000029715 11 1 -0.000024063 0.000000248 -0.000029729 12 1 0.000043402 0.000002235 0.000084563 13 1 0.000043413 -0.000002206 0.000084566 14 6 -0.001004839 0.000108317 -0.001666357 15 1 -0.000085302 0.000030910 -0.000125724 16 1 -0.000094394 0.000015915 -0.000191119 17 6 -0.001004520 -0.000108824 -0.001666184 18 1 -0.000085282 -0.000030959 -0.000125713 19 1 -0.000094348 -0.000015959 -0.000191094 ------------------------------------------------------------------- Cartesian Forces: Max 0.002878668 RMS 0.000703782 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 = 0.002712019 at pt 71 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24419 NET REACTION COORDINATE UP TO THIS POINT = 4.63924 # 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 16 0 1.922502 0.000025 0.542293 2 8 0 1.441269 0.000428 1.860960 3 8 0 3.126448 -0.000122 -0.184763 4 6 0 -1.869909 1.416101 -0.082583 5 6 0 -0.734258 0.744129 -0.736931 6 6 0 -0.734195 -0.744215 -0.736869 7 6 0 -1.869759 -1.416231 -0.082415 8 6 0 -2.891709 -0.729042 0.462818 9 6 0 -2.891790 0.728867 0.462724 10 1 0 -1.847854 2.506200 -0.072920 11 1 0 -1.847584 -2.506327 -0.072617 12 1 0 -3.739652 -1.229465 0.928884 13 1 0 -3.739796 1.229256 0.928715 14 6 0 0.247362 -1.476910 -1.292706 15 1 0 1.077557 -1.068394 -1.853017 16 1 0 0.261903 -2.557843 -1.267197 17 6 0 0.247264 1.476860 -1.292780 18 1 0 1.077518 1.068370 -1.853021 19 1 0 0.261712 2.557797 -1.267356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.403733 0.000000 3 O 1.406449 2.650436 0.000000 4 C 4.096110 4.092113 5.194200 0.000000 5 C 3.041131 3.469156 3.970372 1.472896 0.000000 6 C 3.041082 3.469272 3.970272 2.526836 1.488344 7 C 4.096007 4.092253 5.194028 2.832332 2.526837 8 C 4.869751 4.611033 6.096631 2.437862 2.874756 9 C 4.869800 4.610975 6.096709 1.346808 2.468674 10 H 4.568915 4.564769 5.571162 1.090366 2.187671 11 H 4.568748 4.564986 5.570874 3.922504 3.499467 12 H 5.806986 5.405863 7.063628 3.393821 3.962626 13 H 5.807059 5.405787 7.063746 2.134036 3.470300 14 C 2.890441 3.681515 3.420173 3.783747 2.491079 15 H 2.755532 3.881790 2.849953 4.242016 2.795274 16 H 3.546058 4.209634 3.989890 4.662634 3.489489 17 C 2.890494 3.681247 3.420363 2.439404 1.345084 18 H 2.755520 3.881555 2.850066 3.455820 2.152515 19 H 3.546160 4.209257 3.990197 2.692762 2.136047 6 7 8 9 10 6 C 0.000000 7 C 1.472895 0.000000 8 C 2.468673 1.346808 0.000000 9 C 2.874755 2.437862 1.457909 0.000000 10 H 3.499467 3.922504 3.441430 2.129702 0.000000 11 H 2.187671 1.090365 2.129702 3.441429 5.012527 12 H 3.470299 2.134036 1.089334 2.184317 4.305544 13 H 3.962625 3.393821 2.184317 1.089334 2.492650 14 C 1.345083 2.439402 3.673545 4.219154 4.662936 15 H 2.152515 3.455820 4.607963 4.934422 4.950202 16 H 2.136049 2.692762 4.035187 4.872460 5.614437 17 C 2.491079 3.783748 4.219157 3.673548 2.633841 18 H 2.795275 4.242019 4.934426 4.607965 3.714016 19 H 3.489488 4.662633 4.872460 4.035187 2.424790 11 12 13 14 15 11 H 0.000000 12 H 2.492650 0.000000 13 H 4.305544 2.458721 0.000000 14 C 2.633840 4.570883 5.306173 0.000000 15 H 3.714017 5.565107 6.018647 1.081692 0.000000 16 H 2.424790 4.753925 5.931082 1.081332 1.796367 17 C 4.662935 5.306175 4.570886 2.953770 2.735246 18 H 4.950203 6.018652 5.565110 2.735244 2.136764 19 H 5.614434 5.931082 4.753926 4.034812 3.762693 16 17 18 19 16 H 0.000000 17 C 4.034811 0.000000 18 H 3.762690 1.081691 0.000000 19 H 5.115640 1.081332 1.796367 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7346135 0.6479275 0.6285148 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5042770152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_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) = -0.886466747693E-02 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.52D-05 Max=9.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.79D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.43D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 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 16 0.001590975 -0.000000290 0.002595077 2 8 0.001498834 0.000000296 0.001535677 3 8 0.000400048 0.000000728 0.000697150 4 6 -0.000256869 -0.000002617 -0.000271337 5 6 -0.000581137 0.000010105 -0.000845964 6 6 -0.000581255 -0.000010395 -0.000846036 7 6 -0.000257068 0.000002546 -0.000271447 8 6 0.000147669 -0.000010320 0.000436116 9 6 0.000147750 0.000010473 0.000436161 10 1 -0.000024516 -0.000000526 -0.000031697 11 1 -0.000024545 0.000000519 -0.000031712 12 1 0.000043578 0.000002318 0.000079746 13 1 0.000043590 -0.000002290 0.000079752 14 6 -0.000911308 0.000093775 -0.001497508 15 1 -0.000078694 0.000025808 -0.000116837 16 1 -0.000083698 0.000013171 -0.000166487 17 6 -0.000911023 -0.000094238 -0.001497363 18 1 -0.000078676 -0.000025852 -0.000116826 19 1 -0.000083657 -0.000013211 -0.000166466 ------------------------------------------------------------------- Cartesian Forces: Max 0.002595077 RMS 0.000643737 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 = 0.000000052 at pt 45 Maximum DWI gradient std dev = 0.002805301 at pt 71 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 4.88344 # 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 16 0 1.927630 0.000024 0.550790 2 8 0 1.451429 0.000430 1.871215 3 8 0 3.129097 -0.000117 -0.180095 4 6 0 -1.872145 1.416173 -0.085103 5 6 0 -0.739420 0.744146 -0.744490 6 6 0 -0.739357 -0.744235 -0.744428 7 6 0 -1.871996 -1.416304 -0.084936 8 6 0 -2.890439 -0.729067 0.466742 9 6 0 -2.890519 0.728894 0.466649 10 1 0 -1.850493 2.506278 -0.076449 11 1 0 -1.850225 -2.506406 -0.076147 12 1 0 -3.735684 -1.229431 0.937737 13 1 0 -3.735826 1.229225 0.937569 14 6 0 0.239410 -1.476145 -1.305846 15 1 0 1.069454 -1.065520 -1.864763 16 1 0 0.253327 -2.557070 -1.284228 17 6 0 0.239314 1.476091 -1.305919 18 1 0 1.069417 1.065491 -1.864766 19 1 0 0.253140 2.557019 -1.284385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.403670 0.000000 3 O 1.406312 2.649989 0.000000 4 C 4.104647 4.108242 5.198781 0.000000 5 C 3.056897 3.492111 3.979684 1.472915 0.000000 6 C 3.056850 3.492228 3.979588 2.526911 1.488380 7 C 4.104545 4.108383 5.198612 2.832477 2.526912 8 C 4.873646 4.621312 6.097915 2.437931 2.874773 9 C 4.873694 4.621253 6.097992 1.346799 2.468668 10 H 4.577002 4.579886 5.575757 1.090355 2.187664 11 H 4.576836 4.580105 5.575476 3.922650 3.499522 12 H 5.808133 5.412031 7.063001 3.393847 3.962637 13 H 5.808207 5.411954 7.063117 2.134037 3.470313 14 C 2.911401 3.707152 3.434569 3.783435 2.490566 15 H 2.776102 3.903804 2.866237 4.240164 2.793192 16 H 3.565012 4.234747 4.003395 4.662853 3.489253 17 C 2.911452 3.706882 3.434751 2.439722 1.344942 18 H 2.776087 3.903568 2.866342 3.455860 2.151783 19 H 3.565110 4.234366 4.003689 2.693817 2.136159 6 7 8 9 10 6 C 0.000000 7 C 1.472915 0.000000 8 C 2.468667 1.346799 0.000000 9 C 2.874772 2.437931 1.457961 0.000000 10 H 3.499522 3.922650 3.441512 2.129720 0.000000 11 H 2.187664 1.090354 2.129720 3.441511 5.012684 12 H 3.470313 2.134037 1.089330 2.184322 4.305583 13 H 3.962636 3.393847 2.184322 1.089330 2.492705 14 C 1.344941 2.439721 3.673710 4.219051 4.662489 15 H 2.151783 3.455859 4.607588 4.933233 4.947918 16 H 2.136160 2.693817 4.036181 4.873079 5.614471 17 C 2.490566 3.783436 4.219053 3.673712 2.634421 18 H 2.793193 4.240167 4.933237 4.607590 3.714811 19 H 3.489253 4.662851 4.873079 4.036182 2.426305 11 12 13 14 15 11 H 0.000000 12 H 2.492706 0.000000 13 H 4.305583 2.458656 0.000000 14 C 2.634420 4.571204 5.306075 0.000000 15 H 3.714811 5.565090 6.017444 1.081654 0.000000 16 H 2.426306 4.755204 5.931758 1.081231 1.796610 17 C 4.662488 5.306078 4.571206 2.952237 2.731524 18 H 4.947920 6.017449 5.565092 2.731523 2.131011 19 H 5.614469 5.931758 4.755205 4.033245 3.758457 16 17 18 19 16 H 0.000000 17 C 4.033244 0.000000 18 H 3.758454 1.081653 0.000000 19 H 5.114090 1.081231 1.796610 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7228007 0.6448897 0.6273123 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1956385209 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_IRC.chk" B after Tr= -0.000316 0.000000 -0.000512 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) = -0.915118791573E-02 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=9.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.10D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.71D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.42D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.97D-08 Max=3.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=8.57D-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 16 0.001398413 -0.000000371 0.002355722 2 8 0.001451415 0.000000327 0.001434570 3 8 0.000364612 0.000000724 0.000659360 4 6 -0.000247873 -0.000005237 -0.000269026 5 6 -0.000548514 0.000008384 -0.000798585 6 6 -0.000548624 -0.000008653 -0.000798650 7 6 -0.000248065 0.000005169 -0.000269139 8 6 0.000149249 -0.000011042 0.000406369 9 6 0.000149330 0.000011184 0.000406424 10 1 -0.000024455 -0.000000816 -0.000032358 11 1 -0.000024483 0.000000809 -0.000032374 12 1 0.000043033 0.000002371 0.000074304 13 1 0.000043044 -0.000002345 0.000074310 14 6 -0.000830863 0.000078836 -0.001350907 15 1 -0.000072792 0.000021236 -0.000108646 16 1 -0.000075044 0.000010723 -0.000145990 17 6 -0.000830602 -0.000079261 -0.001350776 18 1 -0.000072775 -0.000021278 -0.000108637 19 1 -0.000075006 -0.000010760 -0.000145971 ------------------------------------------------------------------- Cartesian Forces: Max 0.002355722 RMS 0.000590976 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 = 0.002998442 at pt 72 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 5.12764 # 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 16 0 1.932556 0.000022 0.559178 2 8 0 1.462058 0.000433 1.881627 3 8 0 3.131701 -0.000111 -0.175339 4 6 0 -1.874454 1.416237 -0.087796 5 6 0 -0.744683 0.744158 -0.752216 6 6 0 -0.744621 -0.744250 -0.752155 7 6 0 -1.874307 -1.416369 -0.087630 8 6 0 -2.889079 -0.729089 0.470700 9 6 0 -2.889159 0.728917 0.470607 10 1 0 -1.853303 2.506351 -0.080297 11 1 0 -1.853039 -2.506479 -0.079997 12 1 0 -3.731537 -1.229401 0.946709 13 1 0 -3.731677 1.229197 0.946542 14 6 0 0.231519 -1.475458 -1.318737 15 1 0 1.061288 -1.062945 -1.876604 16 1 0 0.244933 -2.556359 -1.300495 17 6 0 0.231426 1.475400 -1.318809 18 1 0 1.061253 1.062911 -1.876607 19 1 0 0.244751 2.556304 -1.300650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.403652 0.000000 3 O 1.406223 2.649304 0.000000 4 C 4.113097 4.124978 5.203392 0.000000 5 C 3.072637 3.515674 3.989119 1.472931 0.000000 6 C 3.072591 3.515792 3.989026 2.526974 1.488408 7 C 4.112995 4.125122 5.203229 2.832605 2.526975 8 C 4.877253 4.631988 6.099063 2.437992 2.874790 9 C 4.877301 4.631928 6.099138 1.346792 2.468665 10 H 4.585122 4.595693 5.580470 1.090345 2.187656 11 H 4.584956 4.595916 5.580197 3.922782 3.499568 12 H 5.808925 5.418486 7.062165 3.393870 3.962648 13 H 5.808998 5.418407 7.062278 2.134038 3.470328 14 C 2.932087 3.732936 3.448922 3.783152 2.490103 15 H 2.796791 3.926282 2.882798 4.238485 2.791308 16 H 3.583510 4.259634 4.016691 4.663042 3.489035 17 C 2.932136 3.732663 3.449094 2.440005 1.344816 18 H 2.796775 3.926044 2.882895 3.455873 2.151107 19 H 3.583605 4.259249 4.016972 2.694772 2.136265 6 7 8 9 10 6 C 0.000000 7 C 1.472931 0.000000 8 C 2.468664 1.346792 0.000000 9 C 2.874788 2.437992 1.458006 0.000000 10 H 3.499568 3.922783 3.441584 2.129733 0.000000 11 H 2.187656 1.090345 2.129733 3.441584 5.012830 12 H 3.470328 2.134038 1.089326 2.184327 4.305618 13 H 3.962647 3.393870 2.184327 1.089326 2.492752 14 C 1.344816 2.440004 3.673865 4.218963 4.662083 15 H 2.151107 3.455872 4.607244 4.932160 4.945850 16 H 2.136267 2.694772 4.037088 4.873641 5.614491 17 C 2.490102 3.783152 4.218965 3.673867 2.634932 18 H 2.791309 4.238488 4.932163 4.607246 3.715492 19 H 3.489034 4.663041 4.873641 4.037088 2.427671 11 12 13 14 15 11 H 0.000000 12 H 2.492752 0.000000 13 H 4.305618 2.458598 0.000000 14 C 2.634931 4.571499 5.305994 0.000000 15 H 3.715493 5.565067 6.016360 1.081619 0.000000 16 H 2.427672 4.756370 5.932373 1.081138 1.796837 17 C 4.662082 5.305996 4.571501 2.950858 2.728186 18 H 4.945852 6.016364 5.565070 2.728185 2.125856 19 H 5.614489 5.932373 4.756371 4.031824 3.754652 16 17 18 19 16 H 0.000000 17 C 4.031823 0.000000 18 H 3.754650 1.081618 0.000000 19 H 5.112662 1.081138 1.796837 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7111045 0.6418663 0.6260967 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8875157350 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_IRC.chk" B after Tr= -0.000314 0.000000 -0.000502 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.941523941515E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.44D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.64D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.40D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 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 16 0.001244230 -0.000000441 0.002154323 2 8 0.001395867 0.000000356 0.001339150 3 8 0.000329160 0.000000719 0.000614527 4 6 -0.000237034 -0.000007416 -0.000261240 5 6 -0.000515432 0.000007138 -0.000749308 6 6 -0.000515535 -0.000007389 -0.000749372 7 6 -0.000237222 0.000007351 -0.000261357 8 6 0.000146953 -0.000011537 0.000374164 9 6 0.000147033 0.000011667 0.000374224 10 1 -0.000023914 -0.000001080 -0.000031934 11 1 -0.000023942 0.000001073 -0.000031951 12 1 0.000041848 0.000002393 0.000068489 13 1 0.000041861 -0.000002369 0.000068497 14 6 -0.000761532 0.000065199 -0.001223972 15 1 -0.000067609 0.000017331 -0.000101243 16 1 -0.000067941 0.000008661 -0.000128964 17 6 -0.000761291 -0.000065592 -0.001223852 18 1 -0.000067594 -0.000017370 -0.000101234 19 1 -0.000067906 -0.000008694 -0.000128946 ------------------------------------------------------------------- Cartesian Forces: Max 0.002154323 RMS 0.000544464 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 = 0.003250053 at pt 72 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 5.37185 # 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 16 0 1.937337 0.000020 0.567503 2 8 0 1.473088 0.000436 1.892173 3 8 0 3.134233 -0.000105 -0.170571 4 6 0 -1.876816 1.416292 -0.090615 5 6 0 -0.750019 0.744168 -0.760051 6 6 0 -0.749959 -0.744262 -0.759991 7 6 0 -1.876671 -1.416424 -0.090450 8 6 0 -2.887661 -0.729108 0.474636 9 6 0 -2.887740 0.728937 0.474544 10 1 0 -1.856238 2.506417 -0.084361 11 1 0 -1.855977 -2.506546 -0.084064 12 1 0 -3.727270 -1.229374 0.955693 13 1 0 -3.727409 1.229173 0.955527 14 6 0 0.223666 -1.474850 -1.331415 15 1 0 1.053046 -1.060650 -1.888548 16 1 0 0.236663 -2.555717 -1.316116 17 6 0 0.223575 1.474788 -1.331486 18 1 0 1.053013 1.060612 -1.888550 19 1 0 0.236484 2.555657 -1.316268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.403666 0.000000 3 O 1.406170 2.648456 0.000000 4 C 4.121494 4.142216 5.207993 0.000000 5 C 3.088371 3.539722 3.998605 1.472946 0.000000 6 C 3.088326 3.539842 3.998516 2.527027 1.488429 7 C 4.121393 4.142363 5.207834 2.832716 2.527027 8 C 4.880662 4.643036 6.100078 2.438044 2.874806 9 C 4.880711 4.642974 6.100151 1.346784 2.468666 10 H 4.593274 4.612053 5.585238 1.090337 2.187647 11 H 4.593109 4.612282 5.584973 3.922899 3.499606 12 H 5.809464 5.425232 7.061147 3.393890 3.962659 13 H 5.809538 5.425152 7.061258 2.134038 3.470345 14 C 2.952593 3.758863 3.463212 3.782897 2.489690 15 H 2.817655 3.949201 2.899576 4.236968 2.789608 16 H 3.601681 4.284365 4.029806 4.663207 3.488837 17 C 2.952639 3.758587 3.463375 2.440252 1.344705 18 H 2.817637 3.948962 2.899664 3.455861 2.150481 19 H 3.601774 4.283975 4.030074 2.695630 2.136366 6 7 8 9 10 6 C 0.000000 7 C 1.472945 0.000000 8 C 2.468665 1.346784 0.000000 9 C 2.874805 2.438044 1.458046 0.000000 10 H 3.499606 3.922899 3.441647 2.129743 0.000000 11 H 2.187647 1.090337 2.129743 3.441647 5.012963 12 H 3.470344 2.134039 1.089323 2.184330 4.305648 13 H 3.962658 3.393890 2.184330 1.089323 2.492790 14 C 1.344704 2.440250 3.674005 4.218888 4.661719 15 H 2.150481 3.455860 4.606922 4.931189 4.943985 16 H 2.136368 2.695630 4.037907 4.874147 5.614503 17 C 2.489690 3.782898 4.218890 3.674007 2.635375 18 H 2.789609 4.236970 4.931193 4.606925 3.716071 19 H 3.488836 4.663206 4.874147 4.037907 2.428890 11 12 13 14 15 11 H 0.000000 12 H 2.492790 0.000000 13 H 4.305648 2.458547 0.000000 14 C 2.635374 4.571763 5.305925 0.000000 15 H 3.716072 5.565033 6.015381 1.081587 0.000000 16 H 2.428891 4.757422 5.932927 1.081053 1.797049 17 C 4.661719 5.305927 4.571765 2.949638 2.725213 18 H 4.943987 6.015385 5.565035 2.725213 2.121263 19 H 5.614501 5.932927 4.757422 4.030556 3.751261 16 17 18 19 16 H 0.000000 17 C 4.030555 0.000000 18 H 3.751259 1.081586 0.000000 19 H 5.111374 1.081053 1.797049 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6995295 0.6388555 0.6248654 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5800411308 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_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) = -0.965912283681E-02 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=9.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.56D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.39D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.90D-08 Max=3.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.66D-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 16 0.001121762 -0.000000501 0.001984698 2 8 0.001335480 0.000000386 0.001250024 3 8 0.000294288 0.000000710 0.000565505 4 6 -0.000224865 -0.000009088 -0.000249560 5 6 -0.000482804 0.000006264 -0.000699747 6 6 -0.000482906 -0.000006500 -0.000699809 7 6 -0.000225043 0.000009026 -0.000249675 8 6 0.000141482 -0.000011774 0.000340851 9 6 0.000141562 0.000011893 0.000340916 10 1 -0.000022989 -0.000001289 -0.000030700 11 1 -0.000023013 0.000001283 -0.000030712 12 1 0.000040140 0.000002382 0.000062539 13 1 0.000040151 -0.000002363 0.000062546 14 6 -0.000701618 0.000053532 -0.001114084 15 1 -0.000063105 0.000014091 -0.000094623 16 1 -0.000062033 0.000006983 -0.000114797 17 6 -0.000701393 -0.000053894 -0.001113974 18 1 -0.000063088 -0.000014126 -0.000094610 19 1 -0.000062007 -0.000007014 -0.000114788 ------------------------------------------------------------------- Cartesian Forces: Max 0.001984698 RMS 0.000503337 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 = 0.003518756 at pt 72 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 5.61607 # 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 16 0 1.942029 0.000018 0.575806 2 8 0 1.484457 0.000440 1.902835 3 8 0 3.136670 -0.000099 -0.165859 4 6 0 -1.879213 1.416339 -0.093513 5 6 0 -0.755406 0.744174 -0.767946 6 6 0 -0.755347 -0.744271 -0.767886 7 6 0 -1.879070 -1.416472 -0.093350 8 6 0 -2.886216 -0.729125 0.478505 9 6 0 -2.886294 0.728956 0.478414 10 1 0 -1.859251 2.506474 -0.088545 11 1 0 -1.858994 -2.506605 -0.088250 12 1 0 -3.722941 -1.229350 0.964593 13 1 0 -3.723079 1.229152 0.964428 14 6 0 0.215830 -1.474318 -1.343914 15 1 0 1.044709 -1.058610 -1.900610 16 1 0 0.228469 -2.555144 -1.331196 17 6 0 0.215742 1.474252 -1.343984 18 1 0 1.044678 1.058567 -1.900611 19 1 0 0.228295 2.555080 -1.331347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.403702 0.000000 3 O 1.406141 2.647509 0.000000 4 C 4.129872 4.159862 5.212543 0.000000 5 C 3.104125 3.564154 4.008080 1.472959 0.000000 6 C 3.104080 3.564276 4.007994 2.527071 1.488445 7 C 4.129771 4.160013 5.212390 2.832811 2.527072 8 C 4.883960 4.654434 6.100970 2.438088 2.874822 9 C 4.884008 4.654371 6.101041 1.346777 2.468669 10 H 4.601458 4.628843 5.590001 1.090330 2.187639 11 H 4.601293 4.629077 5.589745 3.922999 3.499637 12 H 5.809853 5.432281 7.059974 3.393905 3.962671 13 H 5.809927 5.432198 7.060082 2.134039 3.470361 14 C 2.973004 3.784932 3.477419 3.782671 2.489326 15 H 2.838752 3.972551 2.916523 4.235598 2.788077 16 H 3.619641 4.308999 4.042758 4.663352 3.488662 17 C 2.973050 3.784652 3.477572 2.440465 1.344604 18 H 2.838733 3.972309 2.916602 3.455827 2.149901 19 H 3.619732 4.308604 4.043012 2.696396 2.136461 6 7 8 9 10 6 C 0.000000 7 C 1.472958 0.000000 8 C 2.468669 1.346777 0.000000 9 C 2.874821 2.438088 1.458081 0.000000 10 H 3.499637 3.922999 3.441701 2.129749 0.000000 11 H 2.187639 1.090330 2.129749 3.441701 5.013079 12 H 3.470361 2.134039 1.089319 2.184333 4.305674 13 H 3.962669 3.393905 2.184333 1.089319 2.492821 14 C 1.344604 2.440463 3.674128 4.218823 4.661397 15 H 2.149901 3.455826 4.606617 4.930307 4.942307 16 H 2.136462 2.696397 4.038642 4.874602 5.614511 17 C 2.489326 3.782672 4.218824 3.674129 2.635756 18 H 2.788078 4.235600 4.930311 4.606619 3.716561 19 H 3.488661 4.663351 4.874602 4.038642 2.429973 11 12 13 14 15 11 H 0.000000 12 H 2.492821 0.000000 13 H 4.305674 2.458503 0.000000 14 C 2.635755 4.571995 5.305865 0.000000 15 H 3.716561 5.564983 6.014491 1.081556 0.000000 16 H 2.429974 4.758363 5.933424 1.080975 1.797246 17 C 4.661396 5.305866 4.571996 2.948570 2.722574 18 H 4.942308 6.014495 5.564985 2.722573 2.117177 19 H 5.614509 5.933424 4.758363 4.029436 3.748246 16 17 18 19 16 H 0.000000 17 C 4.029436 0.000000 18 H 3.748244 1.081555 0.000000 19 H 5.110224 1.080975 1.797246 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6880798 0.6358544 0.6236155 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2732933503 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_IRC.chk" B after Tr= -0.000313 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) = -0.988488456852E-02 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=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.36D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.09D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.49D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.38D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 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 16 0.001024738 -0.000000554 0.001841107 2 8 0.001273183 0.000000411 0.001167626 3 8 0.000260664 0.000000704 0.000514869 4 6 -0.000211865 -0.000010259 -0.000235443 5 6 -0.000451344 0.000005671 -0.000651268 6 6 -0.000451436 -0.000005888 -0.000651328 7 6 -0.000212036 0.000010199 -0.000235551 8 6 0.000133579 -0.000011734 0.000307623 9 6 0.000133654 0.000011840 0.000307686 10 1 -0.000021793 -0.000001431 -0.000028924 11 1 -0.000021818 0.000001425 -0.000028939 12 1 0.000038046 0.000002345 0.000056668 13 1 0.000038057 -0.000002326 0.000056675 14 6 -0.000649657 0.000043912 -0.001018766 15 1 -0.000059210 0.000011442 -0.000088724 16 1 -0.000057075 0.000005645 -0.000102975 17 6 -0.000649446 -0.000044251 -0.001018661 18 1 -0.000059196 -0.000011475 -0.000088717 19 1 -0.000057044 -0.000005673 -0.000102958 ------------------------------------------------------------------- Cartesian Forces: Max 0.001841107 RMS 0.000466893 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 = 0.003772503 at pt 71 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 5.86029 # 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 16 0 1.946680 0.000015 0.584122 2 8 0 1.496116 0.000444 1.913599 3 8 0 3.138989 -0.000093 -0.161259 4 6 0 -1.881629 1.416378 -0.096454 5 6 0 -0.760825 0.744179 -0.775859 6 6 0 -0.760767 -0.744278 -0.775800 7 6 0 -1.881488 -1.416512 -0.096293 8 6 0 -2.884771 -0.729140 0.482266 9 6 0 -2.884848 0.728972 0.482175 10 1 0 -1.862303 2.506524 -0.092765 11 1 0 -1.862049 -2.506655 -0.092472 12 1 0 -3.718604 -1.229329 0.973328 13 1 0 -3.718740 1.229134 0.973164 14 6 0 0.207993 -1.473854 -1.356265 15 1 0 1.036260 -1.056796 -1.912806 16 1 0 0.220316 -2.554636 -1.345830 17 6 0 0.207908 1.473784 -1.356333 18 1 0 1.036231 1.056748 -1.912806 19 1 0 0.220146 2.554568 -1.345978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.403751 0.000000 3 O 1.406128 2.646520 0.000000 4 C 4.138262 4.177840 5.217010 0.000000 5 C 3.119921 3.588887 4.017489 1.472971 0.000000 6 C 3.119876 3.589011 4.017408 2.527108 1.488458 7 C 4.138161 4.177994 5.216862 2.832889 2.527109 8 C 4.887224 4.666174 6.101747 2.438126 2.874838 9 C 4.887272 4.666109 6.101816 1.346769 2.468675 10 H 4.609676 4.645957 5.594706 1.090323 2.187631 11 H 4.609511 4.646196 5.594459 3.923083 3.499662 12 H 5.810181 5.439647 7.058675 3.393917 3.962681 13 H 5.810255 5.439561 7.058779 2.134038 3.470378 14 C 2.993397 3.811145 3.491525 3.782471 2.489006 15 H 2.860134 3.996324 2.933600 4.234359 2.786696 16 H 3.637484 4.333587 4.055558 4.663481 3.488507 17 C 2.993441 3.810862 3.491669 2.440646 1.344514 18 H 2.860114 3.996079 2.933670 3.455774 2.149362 19 H 3.637574 4.333185 4.055798 2.697081 2.136550 6 7 8 9 10 6 C 0.000000 7 C 1.472971 0.000000 8 C 2.468674 1.346769 0.000000 9 C 2.874837 2.438125 1.458111 0.000000 10 H 3.499662 3.923084 3.441746 2.129752 0.000000 11 H 2.187631 1.090323 2.129752 3.441746 5.013178 12 H 3.470377 2.134038 1.089315 2.184335 4.305694 13 H 3.962680 3.393917 2.184335 1.089315 2.492847 14 C 1.344514 2.440645 3.674233 4.218764 4.661112 15 H 2.149362 3.455773 4.606323 4.929502 4.940796 16 H 2.136551 2.697081 4.039299 4.875010 5.614517 17 C 2.489006 3.782471 4.218766 3.674234 2.636082 18 H 2.786697 4.234361 4.929505 4.606325 3.716974 19 H 3.488507 4.663480 4.875010 4.039299 2.430935 11 12 13 14 15 11 H 0.000000 12 H 2.492847 0.000000 13 H 4.305694 2.458463 0.000000 14 C 2.636081 4.572194 5.305810 0.000000 15 H 3.716975 5.564914 6.013678 1.081528 0.000000 16 H 2.430936 4.759203 5.933869 1.080902 1.797429 17 C 4.661112 5.305811 4.572196 2.947639 2.720233 18 H 4.940798 6.013682 5.564916 2.720232 2.113544 19 H 5.614516 5.933869 4.759203 4.028454 3.745568 16 17 18 19 16 H 0.000000 17 C 4.028453 0.000000 18 H 3.745567 1.081527 0.000000 19 H 5.109203 1.080902 1.797429 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6767592 0.6328599 0.6223443 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9673155428 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_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) = -0.100943760633E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.32D-05 Max=9.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.07D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.41D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.36D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 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 16 0.000947646 -0.000000611 0.001718574 2 8 0.001211487 0.000000439 0.001092049 3 8 0.000228795 0.000000704 0.000464888 4 6 -0.000198614 -0.000010989 -0.000220166 5 6 -0.000421526 0.000005297 -0.000604944 6 6 -0.000421613 -0.000005502 -0.000605001 7 6 -0.000198788 0.000010930 -0.000220281 8 6 0.000124029 -0.000011466 0.000275480 9 6 0.000124101 0.000011563 0.000275540 10 1 -0.000020425 -0.000001505 -0.000026843 11 1 -0.000020454 0.000001500 -0.000026865 12 1 0.000035698 0.000002281 0.000051041 13 1 0.000035713 -0.000002261 0.000051052 14 6 -0.000604445 0.000036148 -0.000935836 15 1 -0.000055847 0.000009294 -0.000083463 16 1 -0.000052863 0.000004587 -0.000093035 17 6 -0.000604231 -0.000036467 -0.000935718 18 1 -0.000055835 -0.000009329 -0.000083456 19 1 -0.000052827 -0.000004613 -0.000093015 ------------------------------------------------------------------- Cartesian Forces: Max 0.001718574 RMS 0.000434571 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 = 0.003993207 at pt 71 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 6.10450 # 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 16 0 1.951329 0.000012 0.592479 2 8 0 1.508028 0.000448 1.924453 3 8 0 3.141177 -0.000085 -0.156816 4 6 0 -1.884051 1.416410 -0.099407 5 6 0 -0.766261 0.744182 -0.783756 6 6 0 -0.766205 -0.744284 -0.783698 7 6 0 -1.883912 -1.416544 -0.099247 8 6 0 -2.883352 -0.729153 0.485887 9 6 0 -2.883427 0.728986 0.485797 10 1 0 -1.865358 2.506564 -0.096955 11 1 0 -1.865108 -2.506696 -0.096665 12 1 0 -3.714303 -1.229309 0.981832 13 1 0 -3.714437 1.229117 0.981669 14 6 0 0.200142 -1.473453 -1.368491 15 1 0 1.027683 -1.055182 -1.925150 16 1 0 0.212176 -2.554187 -1.360090 17 6 0 0.200060 1.473379 -1.368557 18 1 0 1.027656 1.055129 -1.925148 19 1 0 0.212011 2.554115 -1.360236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.403805 0.000000 3 O 1.406123 2.645535 0.000000 4 C 4.146689 4.196089 5.221367 0.000000 5 C 3.135779 3.613853 4.026793 1.472983 0.000000 6 C 3.135735 3.613979 4.026716 2.527139 1.488466 7 C 4.146588 4.196248 5.221225 2.832954 2.527140 8 C 4.890519 4.678249 6.102422 2.438157 2.874853 9 C 4.890568 4.678182 6.102488 1.346762 2.468682 10 H 4.617924 4.663308 5.599310 1.090317 2.187624 11 H 4.617759 4.663555 5.599072 3.923153 3.499681 12 H 5.810526 5.447347 7.057274 3.393925 3.962691 13 H 5.810601 5.447258 7.057375 2.134038 3.470394 14 C 3.013828 3.837503 3.505517 3.782293 2.488726 15 H 2.881842 4.020514 2.950777 4.233238 2.785449 16 H 3.655286 4.358167 4.068212 4.663596 3.488372 17 C 3.013871 3.837216 3.505650 2.440801 1.344432 18 H 2.881821 4.020266 2.950838 3.455705 2.148861 19 H 3.655375 4.357758 4.068436 2.697691 2.136633 6 7 8 9 10 6 C 0.000000 7 C 1.472983 0.000000 8 C 2.468681 1.346762 0.000000 9 C 2.874852 2.438156 1.458139 0.000000 10 H 3.499681 3.923153 3.441784 2.129753 0.000000 11 H 2.187624 1.090317 2.129753 3.441784 5.013261 12 H 3.470393 2.134038 1.089311 2.184336 4.305709 13 H 3.962690 3.393925 2.184336 1.089311 2.492869 14 C 1.344432 2.440800 3.674321 4.218711 4.660862 15 H 2.148861 3.455704 4.606038 4.928763 4.939435 16 H 2.136634 2.697692 4.039885 4.875375 5.614522 17 C 2.488726 3.782294 4.218712 3.674322 2.636360 18 H 2.785450 4.233240 4.928766 4.606040 3.717323 19 H 3.488372 4.663595 4.875375 4.039885 2.431790 11 12 13 14 15 11 H 0.000000 12 H 2.492869 0.000000 13 H 4.305709 2.458427 0.000000 14 C 2.636360 4.572363 5.305759 0.000000 15 H 3.717323 5.564827 6.012930 1.081501 0.000000 16 H 2.431791 4.759951 5.934267 1.080834 1.797599 17 C 4.660861 5.305760 4.572365 2.946831 2.718156 18 H 4.939437 6.012934 5.564828 2.718156 2.110311 19 H 5.614521 5.934267 4.759951 4.027594 3.743190 16 17 18 19 16 H 0.000000 17 C 4.027593 0.000000 18 H 3.743189 1.081500 0.000000 19 H 5.108302 1.080834 1.797599 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6655728 0.6298691 0.6210490 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6621414950 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_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) = -0.102892933620E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.27D-05 Max=9.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.34D-07 Max=6.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 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 16 0.000885713 -0.000000665 0.001612875 2 8 0.001152333 0.000000469 0.001023309 3 8 0.000199207 0.000000703 0.000417315 4 6 -0.000185617 -0.000011352 -0.000204829 5 6 -0.000393710 0.000005084 -0.000561509 6 6 -0.000393802 -0.000005280 -0.000561576 7 6 -0.000185795 0.000011298 -0.000204951 8 6 0.000113560 -0.000011015 0.000245223 9 6 0.000113635 0.000011105 0.000245291 10 1 -0.000018993 -0.000001519 -0.000024660 11 1 -0.000019019 0.000001515 -0.000024678 12 1 0.000033222 0.000002196 0.000045778 13 1 0.000033235 -0.000002180 0.000045786 14 6 -0.000564937 0.000029957 -0.000863412 15 1 -0.000052934 0.000007557 -0.000078742 16 1 -0.000049242 0.000003752 -0.000084607 17 6 -0.000564723 -0.000030258 -0.000863290 18 1 -0.000052920 -0.000007588 -0.000078732 19 1 -0.000049212 -0.000003777 -0.000084590 ------------------------------------------------------------------- Cartesian Forces: Max 0.001612875 RMS 0.000405907 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 = 0.004166563 at pt 71 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 6.34872 # 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 16 0 1.956006 0.000008 0.600896 2 8 0 1.520166 0.000454 1.935387 3 8 0 3.143222 -0.000078 -0.152560 4 6 0 -1.886472 1.416435 -0.102350 5 6 0 -0.771705 0.744183 -0.791614 6 6 0 -0.771650 -0.744288 -0.791556 7 6 0 -1.886336 -1.416571 -0.102191 8 6 0 -2.881979 -0.729164 0.489343 9 6 0 -2.882054 0.728999 0.489254 10 1 0 -1.868392 2.506597 -0.101068 11 1 0 -1.868146 -2.506730 -0.100782 12 1 0 -3.710077 -1.229292 0.990059 13 1 0 -3.710209 1.229103 0.989898 14 6 0 0.192267 -1.473106 -1.380610 15 1 0 1.018969 -1.053745 -1.937647 16 1 0 0.204031 -2.553792 -1.374032 17 6 0 0.192188 1.473027 -1.380674 18 1 0 1.018945 1.053686 -1.937643 19 1 0 0.203871 2.553715 -1.374175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.403860 0.000000 3 O 1.406122 2.644586 0.000000 4 C 4.155173 4.214565 5.225596 0.000000 5 C 3.151712 3.639003 4.035960 1.472995 0.000000 6 C 3.151668 3.639132 4.035888 2.527165 1.488471 7 C 4.155071 4.214729 5.225461 2.833006 2.527165 8 C 4.893898 4.690658 6.103004 2.438182 2.874867 9 C 4.893947 4.690588 6.103067 1.346754 2.468689 10 H 4.626204 4.680836 5.603780 1.090312 2.187619 11 H 4.626038 4.681091 5.603553 3.923208 3.499696 12 H 5.810948 5.455397 7.055796 3.393930 3.962700 13 H 5.811023 5.455305 7.055892 2.134037 3.470409 14 C 3.034338 3.864004 3.519383 3.782136 2.488479 15 H 2.903900 4.045111 2.968030 4.232221 2.784322 16 H 3.673099 4.382767 4.080723 4.663699 3.488254 17 C 3.034380 3.863711 3.519504 2.440931 1.344357 18 H 2.903878 4.044860 2.968080 3.455624 2.148395 19 H 3.673187 4.382349 4.080930 2.698237 2.136711 6 7 8 9 10 6 C 0.000000 7 C 1.472995 0.000000 8 C 2.468689 1.346754 0.000000 9 C 2.874866 2.438182 1.458163 0.000000 10 H 3.499696 3.923209 3.441815 2.129753 0.000000 11 H 2.187619 1.090312 2.129752 3.441815 5.013327 12 H 3.470408 2.134037 1.089307 2.184337 4.305720 13 H 3.962699 3.393930 2.184337 1.089307 2.492888 14 C 1.344357 2.440930 3.674393 4.218662 4.660641 15 H 2.148395 3.455623 4.605760 4.928083 4.938209 16 H 2.136712 2.698237 4.040408 4.875702 5.614527 17 C 2.488479 3.782136 4.218663 3.674395 2.636598 18 H 2.784323 4.232223 4.928086 4.605762 3.717616 19 H 3.488253 4.663698 4.875702 4.040408 2.432549 11 12 13 14 15 11 H 0.000000 12 H 2.492888 0.000000 13 H 4.305720 2.458394 0.000000 14 C 2.636597 4.572505 5.305710 0.000000 15 H 3.717617 5.564724 6.012240 1.081475 0.000000 16 H 2.432550 4.760616 5.934622 1.080771 1.797756 17 C 4.660640 5.305711 4.572507 2.946133 2.716314 18 H 4.938210 6.012244 5.564725 2.716314 2.107431 19 H 5.614525 5.934622 4.760616 4.026843 3.741076 16 17 18 19 16 H 0.000000 17 C 4.026842 0.000000 18 H 3.741075 1.081475 0.000000 19 H 5.107508 1.080771 1.797756 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6545265 0.6268799 0.6197274 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3578116944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_IRC.chk" B after Tr= -0.000323 0.000000 -0.000487 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) = -0.104711981350E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.23D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.28D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.33D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 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 16 0.000835160 -0.000000718 0.001520710 2 8 0.001097093 0.000000498 0.000961145 3 8 0.000172185 0.000000704 0.000373422 4 6 -0.000173251 -0.000011435 -0.000190115 5 6 -0.000368144 0.000004984 -0.000521519 6 6 -0.000368236 -0.000005170 -0.000521587 7 6 -0.000173426 0.000011384 -0.000190236 8 6 0.000102771 -0.000010439 0.000217337 9 6 0.000102846 0.000010520 0.000217406 10 1 -0.000017572 -0.000001490 -0.000022512 11 1 -0.000017599 0.000001486 -0.000022530 12 1 0.000030733 0.000002097 0.000040964 13 1 0.000030746 -0.000002082 0.000040973 14 6 -0.000530269 0.000025052 -0.000799917 15 1 -0.000050402 0.000006147 -0.000074477 16 1 -0.000046111 0.000003090 -0.000077413 17 6 -0.000530055 -0.000025338 -0.000799788 18 1 -0.000050388 -0.000006177 -0.000074467 19 1 -0.000046081 -0.000003113 -0.000077395 ------------------------------------------------------------------- Cartesian Forces: Max 0.001520710 RMS 0.000380504 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 = 0.004294509 at pt 71 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 6.59294 # 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 16 0 1.960731 0.000004 0.609384 2 8 0 1.532511 0.000460 1.946393 3 8 0 3.145120 -0.000070 -0.148506 4 6 0 -1.888886 1.416455 -0.105268 5 6 0 -0.777148 0.744183 -0.799412 6 6 0 -0.777094 -0.744291 -0.799356 7 6 0 -1.888752 -1.416592 -0.105111 8 6 0 -2.880670 -0.729174 0.492620 9 6 0 -2.880744 0.729010 0.492532 10 1 0 -1.871387 2.506622 -0.105073 11 1 0 -1.871146 -2.506756 -0.104790 12 1 0 -3.705954 -1.229275 0.997977 13 1 0 -3.706084 1.229089 0.997818 14 6 0 0.184363 -1.472806 -1.392632 15 1 0 1.010112 -1.052465 -1.950295 16 1 0 0.195870 -2.553445 -1.387698 17 6 0 0.184287 1.472723 -1.392695 18 1 0 1.010091 1.052401 -1.950290 19 1 0 0.195715 2.553364 -1.387837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.403911 0.000000 3 O 1.406120 2.643693 0.000000 4 C 4.163726 4.233239 5.229688 0.000000 5 C 3.167726 3.664300 4.044970 1.473007 0.000000 6 C 3.167682 3.664433 4.044903 2.527185 1.488474 7 C 4.163624 4.233408 5.229559 2.833047 2.527185 8 C 4.897397 4.703402 6.103506 2.438203 2.874880 9 C 4.897446 4.703330 6.103567 1.346747 2.468698 10 H 4.634513 4.698498 5.608096 1.090307 2.187614 11 H 4.634347 4.698762 5.607880 3.923252 3.499706 12 H 5.811493 5.463813 7.054260 3.393932 3.962707 13 H 5.811568 5.463717 7.054353 2.134037 3.470423 14 C 3.054950 3.890643 3.533113 3.781997 2.488263 15 H 2.926315 4.070102 2.985337 4.231298 2.783303 16 H 3.690958 4.407403 4.093092 4.663791 3.488151 17 C 3.054992 3.890344 3.533223 2.441041 1.344288 18 H 2.926292 4.069846 2.985376 3.455533 2.147962 19 H 3.691045 4.406975 4.093282 2.698723 2.136783 6 7 8 9 10 6 C 0.000000 7 C 1.473006 0.000000 8 C 2.468697 1.346747 0.000000 9 C 2.874880 2.438203 1.458184 0.000000 10 H 3.499705 3.923252 3.441840 2.129750 0.000000 11 H 2.187614 1.090307 2.129750 3.441840 5.013378 12 H 3.470423 2.134037 1.089302 2.184337 4.305726 13 H 3.962707 3.393932 2.184337 1.089302 2.492904 14 C 1.344288 2.441040 3.674452 4.218616 4.660447 15 H 2.147962 3.455533 4.605491 4.927456 4.937103 16 H 2.136784 2.698724 4.040874 4.875995 5.614531 17 C 2.488264 3.781997 4.218617 3.674453 2.636799 18 H 2.783304 4.231300 4.927458 4.605492 3.717862 19 H 3.488150 4.663790 4.875995 4.040873 2.433225 11 12 13 14 15 11 H 0.000000 12 H 2.492904 0.000000 13 H 4.305726 2.458364 0.000000 14 C 2.636799 4.572623 5.305664 0.000000 15 H 3.717863 5.564607 6.011603 1.081452 0.000000 16 H 2.433226 4.761207 5.934938 1.080712 1.797902 17 C 4.660446 5.305665 4.572624 2.945530 2.714679 18 H 4.937104 6.011606 5.564608 2.714679 2.104866 19 H 5.614529 5.934938 4.761207 4.026189 3.739198 16 17 18 19 16 H 0.000000 17 C 4.026189 0.000000 18 H 3.739197 1.081451 0.000000 19 H 5.106809 1.080712 1.797902 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6436277 0.6238907 0.6183772 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0543832997 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_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) = -0.106415254447E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.19D-05 Max=9.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.21D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.32D-07 Max=1.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 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 16 0.000793053 -0.000000774 0.001439511 2 8 0.001046570 0.000000530 0.000905199 3 8 0.000147889 0.000000708 0.000333966 4 6 -0.000161799 -0.000011314 -0.000176515 5 6 -0.000344933 0.000004955 -0.000485209 6 6 -0.000345024 -0.000005132 -0.000485281 7 6 -0.000161972 0.000011264 -0.000176636 8 6 0.000092149 -0.000009779 0.000192115 9 6 0.000092222 0.000009851 0.000192183 10 1 -0.000016222 -0.000001433 -0.000020496 11 1 -0.000016248 0.000001429 -0.000020514 12 1 0.000028322 0.000001991 0.000036640 13 1 0.000028336 -0.000001978 0.000036649 14 6 -0.000499741 0.000021174 -0.000744068 15 1 -0.000048184 0.000005006 -0.000070596 16 1 -0.000043377 0.000002566 -0.000071226 17 6 -0.000499525 -0.000021444 -0.000743930 18 1 -0.000048170 -0.000005034 -0.000070585 19 1 -0.000043347 -0.000002588 -0.000071207 ------------------------------------------------------------------- Cartesian Forces: Max 0.001439511 RMS 0.000358010 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 = 0.004380590 at pt 71 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 6.83716 # 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 16 0 1.965515 -0.000001 0.617944 2 8 0 1.545051 0.000466 1.957462 3 8 0 3.146871 -0.000061 -0.144659 4 6 0 -1.891291 1.416470 -0.108153 5 6 0 -0.782586 0.744182 -0.807141 6 6 0 -0.782534 -0.744292 -0.807086 7 6 0 -1.891159 -1.416608 -0.107999 8 6 0 -2.879437 -0.729183 0.495711 9 6 0 -2.879509 0.729020 0.495624 10 1 0 -1.874334 2.506640 -0.108953 11 1 0 -1.874098 -2.506776 -0.108673 12 1 0 -3.701954 -1.229260 1.005570 13 1 0 -3.702082 1.229076 1.005413 14 6 0 0.176427 -1.472549 -1.404563 15 1 0 1.001115 -1.051324 -1.963087 16 1 0 0.187687 -2.553141 -1.401115 17 6 0 0.176355 1.472462 -1.404623 18 1 0 1.001097 1.051255 -1.963080 19 1 0 0.187538 2.553055 -1.401250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.403958 0.000000 3 O 1.406117 2.642865 0.000000 4 C 4.172356 4.252091 5.233638 0.000000 5 C 3.183824 3.689720 4.053814 1.473018 0.000000 6 C 3.183779 3.689857 4.053752 2.527201 1.488473 7 C 4.172254 4.252266 5.233517 2.833078 2.527201 8 C 4.901041 4.716482 6.103939 2.438219 2.874893 9 C 4.901091 4.716407 6.103996 1.346740 2.468707 10 H 4.642852 4.716267 5.612248 1.090302 2.187611 11 H 4.642684 4.716541 5.612044 3.923284 3.499711 12 H 5.812188 5.472603 7.052684 3.393931 3.962714 13 H 5.812265 5.472503 7.052772 2.134036 3.470437 14 C 3.075673 3.917412 3.546705 3.781874 2.488074 15 H 2.949079 4.095465 3.002683 4.230461 2.782380 16 H 3.708880 4.432086 4.105322 4.663873 3.488061 17 C 3.075714 3.917106 3.546801 2.441132 1.344226 18 H 2.949055 4.095203 3.002710 3.455436 2.147559 19 H 3.708967 4.431647 4.105493 2.699158 2.136850 6 7 8 9 10 6 C 0.000000 7 C 1.473018 0.000000 8 C 2.468706 1.346740 0.000000 9 C 2.874892 2.438219 1.458203 0.000000 10 H 3.499711 3.923284 3.441860 2.129747 0.000000 11 H 2.187611 1.090302 2.129747 3.441860 5.013416 12 H 3.470437 2.134037 1.089297 2.184335 4.305729 13 H 3.962714 3.393931 2.184336 1.089297 2.492918 14 C 1.344226 2.441131 3.674498 4.218573 4.660276 15 H 2.147559 3.455435 4.605230 4.926878 4.936105 16 H 2.136851 2.699158 4.041288 4.876257 5.614534 17 C 2.488074 3.781874 4.218574 3.674499 2.636970 18 H 2.782382 4.230463 4.926880 4.605231 3.718069 19 H 3.488060 4.663872 4.876257 4.041288 2.433825 11 12 13 14 15 11 H 0.000000 12 H 2.492919 0.000000 13 H 4.305729 2.458336 0.000000 14 C 2.636969 4.572720 5.305619 0.000000 15 H 3.718069 5.564481 6.011013 1.081429 0.000000 16 H 2.433826 4.761732 5.935220 1.080656 1.798035 17 C 4.660276 5.305620 4.572721 2.945011 2.713228 18 H 4.936107 6.011016 5.564482 2.713229 2.102580 19 H 5.614533 5.935220 4.761732 4.025620 3.737528 16 17 18 19 16 H 0.000000 17 C 4.025620 0.000000 18 H 3.737528 1.081429 0.000000 19 H 5.106195 1.080656 1.798035 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6328841 0.6209006 0.6169971 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7519332356 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_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) = -0.108015840690E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.15D-05 Max=9.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.15D-07 Max=6.43D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.31D-07 Max=1.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 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 16 0.000757210 -0.000000832 0.001367419 2 8 0.001001084 0.000000563 0.000854952 3 8 0.000126328 0.000000715 0.000299248 4 6 -0.000151433 -0.000011054 -0.000164277 5 6 -0.000324077 0.000004971 -0.000452614 6 6 -0.000324167 -0.000005140 -0.000452688 7 6 -0.000151604 0.000011007 -0.000164399 8 6 0.000082062 -0.000009104 0.000169656 9 6 0.000082134 0.000009169 0.000169724 10 1 -0.000014984 -0.000001359 -0.000018674 11 1 -0.000015010 0.000001355 -0.000018692 12 1 0.000026048 0.000001883 0.000032804 13 1 0.000026061 -0.000001871 0.000032813 14 6 -0.000472752 0.000018123 -0.000694823 15 1 -0.000046235 0.000004076 -0.000067039 16 1 -0.000040972 0.000002144 -0.000065863 17 6 -0.000472533 -0.000018380 -0.000694676 18 1 -0.000046220 -0.000004103 -0.000067027 19 1 -0.000040941 -0.000002165 -0.000065843 ------------------------------------------------------------------- Cartesian Forces: Max 0.001367419 RMS 0.000338106 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 = 0.004436574 at pt 71 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 7.08137 # 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 16 0 1.970364 -0.000007 0.626575 2 8 0 1.557781 0.000474 1.968585 3 8 0 3.148477 -0.000051 -0.141016 4 6 0 -1.893686 1.416481 -0.111003 5 6 0 -0.788016 0.744179 -0.814794 6 6 0 -0.787965 -0.744292 -0.814740 7 6 0 -1.893557 -1.416619 -0.110851 8 6 0 -2.878285 -0.729191 0.498613 9 6 0 -2.878356 0.729029 0.498527 10 1 0 -1.877229 2.506653 -0.112704 11 1 0 -1.876998 -2.506789 -0.112428 12 1 0 -3.698088 -1.229246 1.012837 13 1 0 -3.698213 1.229065 1.012681 14 6 0 0.168461 -1.472328 -1.416405 15 1 0 0.991982 -1.050308 -1.976008 16 1 0 0.179481 -2.552874 -1.414303 17 6 0 0.168392 1.472236 -1.416462 18 1 0 0.991967 1.050234 -1.975998 19 1 0 0.179339 2.552783 -1.414434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.404000 0.000000 3 O 1.406110 2.642107 0.000000 4 C 4.181069 4.271111 5.237449 0.000000 5 C 3.200002 3.715247 4.062491 1.473030 0.000000 6 C 3.199958 3.715387 4.062435 2.527212 1.488470 7 C 4.180966 4.271293 5.237336 2.833100 2.527213 8 C 4.904842 4.729896 6.104312 2.438232 2.874905 9 C 4.904892 4.729817 6.104366 1.346734 2.468717 10 H 4.651220 4.734131 5.616235 1.090297 2.187609 11 H 4.651051 4.734416 5.616044 3.923306 3.499713 12 H 5.813052 5.481772 7.051081 3.393929 3.962721 13 H 5.813129 5.481666 7.051164 2.134036 3.470451 14 C 3.096506 3.944301 3.560156 3.781764 2.487908 15 H 2.972171 4.121175 3.020051 4.229701 2.781545 16 H 3.726872 4.456818 4.117414 4.663945 3.487981 17 C 3.096547 3.943986 3.560239 2.441208 1.344168 18 H 2.972146 4.120908 3.020066 3.455335 2.147185 19 H 3.726959 4.456366 4.117565 2.699545 2.136912 6 7 8 9 10 6 C 0.000000 7 C 1.473030 0.000000 8 C 2.468716 1.346734 0.000000 9 C 2.874904 2.438232 1.458219 0.000000 10 H 3.499713 3.923306 3.441875 2.129743 0.000000 11 H 2.187609 1.090297 2.129743 3.441875 5.013442 12 H 3.470451 2.134037 1.089292 2.184334 4.305729 13 H 3.962720 3.393929 2.184334 1.089292 2.492931 14 C 1.344168 2.441207 3.674535 4.218534 4.660126 15 H 2.147185 3.455334 4.604979 4.926345 4.935205 16 H 2.136913 2.699546 4.041658 4.876491 5.614537 17 C 2.487908 3.781764 4.218534 3.674536 2.637114 18 H 2.781547 4.229703 4.926348 4.604981 3.718240 19 H 3.487981 4.663945 4.876491 4.041657 2.434358 11 12 13 14 15 11 H 0.000000 12 H 2.492931 0.000000 13 H 4.305729 2.458311 0.000000 14 C 2.637113 4.572800 5.305578 0.000000 15 H 3.718241 5.564348 6.010469 1.081408 0.000000 16 H 2.434360 4.762199 5.935472 1.080604 1.798158 17 C 4.660125 5.305578 4.572801 2.944564 2.711941 18 H 4.935207 6.010472 5.564349 2.711941 2.100542 19 H 5.614536 5.935471 4.762198 4.025126 3.736043 16 17 18 19 16 H 0.000000 17 C 4.025126 0.000000 18 H 3.736043 1.081408 0.000000 19 H 5.105657 1.080604 1.798158 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6223033 0.6179094 0.6155857 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4505532763 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_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) = -0.109525545457E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.28D-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=3.98D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.29D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 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 16 0.000726076 -0.000000899 0.001302997 2 8 0.000960558 0.000000602 0.000809871 3 8 0.000107384 0.000000728 0.000269214 4 6 -0.000142211 -0.000010717 -0.000153487 5 6 -0.000305493 0.000005011 -0.000423601 6 6 -0.000305583 -0.000005173 -0.000423678 7 6 -0.000142381 0.000010672 -0.000153608 8 6 0.000072742 -0.000008444 0.000149891 9 6 0.000072814 0.000008503 0.000149959 10 1 -0.000013875 -0.000001280 -0.000017069 11 1 -0.000013901 0.000001276 -0.000017087 12 1 0.000023953 0.000001776 0.000029442 13 1 0.000023966 -0.000001765 0.000029450 14 6 -0.000448813 0.000015722 -0.000651291 15 1 -0.000044507 0.000003321 -0.000063762 16 1 -0.000038841 0.000001805 -0.000061191 17 6 -0.000448587 -0.000015966 -0.000651132 18 1 -0.000044492 -0.000003346 -0.000063749 19 1 -0.000038810 -0.000001825 -0.000061170 ------------------------------------------------------------------- Cartesian Forces: Max 0.001302997 RMS 0.000320488 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 = 0.004474877 at pt 71 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 7.32559 # 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 16 0 1.975277 -0.000013 0.635272 2 8 0 1.570696 0.000483 1.979754 3 8 0 3.149946 -0.000041 -0.137564 4 6 0 -1.896074 1.416488 -0.113820 5 6 0 -0.793438 0.744174 -0.822369 6 6 0 -0.793390 -0.744290 -0.822317 7 6 0 -1.895948 -1.416627 -0.113670 8 6 0 -2.877218 -0.729197 0.501331 9 6 0 -2.877288 0.729037 0.501246 10 1 0 -1.880074 2.506661 -0.116331 11 1 0 -1.879848 -2.506798 -0.116060 12 1 0 -3.694360 -1.229233 1.019782 13 1 0 -3.694483 1.229055 1.019629 14 6 0 0.160467 -1.472138 -1.428156 15 1 0 0.982722 -1.049402 -1.989041 16 1 0 0.171256 -2.552639 -1.427276 17 6 0 0.160402 1.472042 -1.428211 18 1 0 0.982711 1.049322 -1.989028 19 1 0 0.171120 2.552544 -1.427402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.404037 0.000000 3 O 1.406101 2.641414 0.000000 4 C 4.189866 4.290293 5.241129 0.000000 5 C 3.216258 3.740869 4.071006 1.473042 0.000000 6 C 3.216214 3.741014 4.070956 2.527220 1.488465 7 C 4.189761 4.290483 5.241024 2.833114 2.527221 8 C 4.908805 4.743639 6.104635 2.438241 2.874917 9 C 4.908856 4.743557 6.104685 1.346728 2.468728 10 H 4.659620 4.752085 5.620062 1.090293 2.187607 11 H 4.659448 4.752383 5.619886 3.923320 3.499711 12 H 5.814087 5.491316 7.049459 3.393924 3.962727 13 H 5.814166 5.491206 7.049537 2.134037 3.470465 14 C 3.117439 3.971299 3.573469 3.781666 2.487761 15 H 2.995563 4.147204 3.037430 4.229011 2.780789 16 H 3.744930 4.481598 4.129371 4.664010 3.487912 17 C 3.117480 3.970975 3.573537 2.441271 1.344116 18 H 2.995537 4.146929 3.037431 3.455231 2.146838 19 H 3.745017 4.481132 4.129500 2.699892 2.136970 6 7 8 9 10 6 C 0.000000 7 C 1.473042 0.000000 8 C 2.468727 1.346728 0.000000 9 C 2.874916 2.438241 1.458234 0.000000 10 H 3.499711 3.923320 3.441886 2.129738 0.000000 11 H 2.187607 1.090293 2.129738 3.441886 5.013458 12 H 3.470465 2.134037 1.089287 2.184331 4.305727 13 H 3.962726 3.393924 2.184332 1.089287 2.492943 14 C 1.344116 2.441270 3.674563 4.218497 4.659993 15 H 2.146838 3.455230 4.604739 4.925855 4.934392 16 H 2.136970 2.699892 4.041987 4.876701 5.614539 17 C 2.487761 3.781667 4.218498 3.674564 2.637234 18 H 2.780790 4.229013 4.925858 4.604741 3.718382 19 H 3.487911 4.664009 4.876701 4.041987 2.434833 11 12 13 14 15 11 H 0.000000 12 H 2.492943 0.000000 13 H 4.305727 2.458287 0.000000 14 C 2.637234 4.572865 5.305538 0.000000 15 H 3.718383 5.564212 6.009967 1.081389 0.000000 16 H 2.434834 4.762613 5.935696 1.080555 1.798271 17 C 4.659992 5.305539 4.572866 2.944181 2.710797 18 H 4.934394 6.009970 5.564213 2.710798 2.098724 19 H 5.614537 5.935695 4.762612 4.024697 3.734722 16 17 18 19 16 H 0.000000 17 C 4.024696 0.000000 18 H 3.734722 1.081388 0.000000 19 H 5.105183 1.080555 1.798271 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6118925 0.6149173 0.6141424 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1503459572 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_IRC.chk" B after Tr= -0.000343 0.000000 -0.000494 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) = -0.110954876587E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.07D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.08D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.28D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 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 16 0.000698547 -0.000000965 0.001245154 2 8 0.000924654 0.000000639 0.000769374 3 8 0.000090850 0.000000741 0.000243564 4 6 -0.000134127 -0.000010340 -0.000144112 5 6 -0.000289017 0.000005051 -0.000397901 6 6 -0.000289112 -0.000005209 -0.000397995 7 6 -0.000134292 0.000010298 -0.000144229 8 6 0.000064320 -0.000007831 0.000132652 9 6 0.000064392 0.000007883 0.000132720 10 1 -0.000012903 -0.000001203 -0.000015680 11 1 -0.000012925 0.000001199 -0.000015693 12 1 0.000022066 0.000001675 0.000026513 13 1 0.000022077 -0.000001667 0.000026522 14 6 -0.000427501 0.000013837 -0.000612715 15 1 -0.000042961 0.000002706 -0.000060731 16 1 -0.000036936 0.000001533 -0.000057095 17 6 -0.000427277 -0.000014067 -0.000612555 18 1 -0.000042944 -0.000002728 -0.000060718 19 1 -0.000036910 -0.000001551 -0.000057076 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245154 RMS 0.000304875 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 = 0.004507728 at pt 71 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 7.56981 # 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 16 0 1.980253 -0.000021 0.644027 2 8 0 1.583792 0.000493 1.990961 3 8 0 3.151283 -0.000030 -0.134289 4 6 0 -1.898457 1.416491 -0.116606 5 6 0 -0.798854 0.744169 -0.829868 6 6 0 -0.798807 -0.744288 -0.829817 7 6 0 -1.898334 -1.416631 -0.116459 8 6 0 -2.876237 -0.729203 0.503873 9 6 0 -2.876305 0.729043 0.503790 10 1 0 -1.882873 2.506664 -0.119845 11 1 0 -1.882652 -2.506802 -0.119577 12 1 0 -3.690768 -1.229220 1.026422 13 1 0 -3.690889 1.229045 1.026270 14 6 0 0.152449 -1.471976 -1.439817 15 1 0 0.973347 -1.048593 -2.002165 16 1 0 0.163015 -2.552433 -1.440045 17 6 0 0.152388 1.471875 -1.439868 18 1 0 0.973339 1.048507 -2.002149 19 1 0 0.162886 2.552334 -1.440166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.404069 0.000000 3 O 1.406090 2.640779 0.000000 4 C 4.198745 4.309635 5.244685 0.000000 5 C 3.232587 3.766580 4.079368 1.473054 0.000000 6 C 3.232541 3.766731 4.079325 2.527225 1.488457 7 C 4.198638 4.309833 5.244589 2.833122 2.527225 8 C 4.912926 4.757704 6.104912 2.438248 2.874928 9 C 4.912978 4.757618 6.104958 1.346723 2.468740 10 H 4.668052 4.770132 5.623740 1.090289 2.187606 11 H 4.667877 4.770444 5.623578 3.923326 3.499707 12 H 5.815293 5.501229 7.047824 3.393918 3.962732 13 H 5.815373 5.501112 7.047897 2.134037 3.470479 14 C 3.138459 3.998393 3.586647 3.781579 2.487632 15 H 3.019221 4.173521 3.054808 4.228383 2.780102 16 H 3.763047 4.506422 4.141196 4.664067 3.487849 17 C 3.138501 3.998058 3.586700 2.441322 1.344067 18 H 3.019194 4.173238 3.054795 3.455126 2.146516 19 H 3.763136 4.505940 4.141303 2.700201 2.137023 6 7 8 9 10 6 C 0.000000 7 C 1.473053 0.000000 8 C 2.468739 1.346723 0.000000 9 C 2.874928 2.438248 1.458247 0.000000 10 H 3.499707 3.923327 3.441894 2.129733 0.000000 11 H 2.187606 1.090289 2.129732 3.441893 5.013466 12 H 3.470478 2.134038 1.089282 2.184329 4.305722 13 H 3.962732 3.393918 2.184329 1.089282 2.492953 14 C 1.344067 2.441322 3.674586 4.218464 4.659875 15 H 2.146516 3.455126 4.604512 4.925405 4.933657 16 H 2.137024 2.700202 4.042281 4.876889 5.614539 17 C 2.487632 3.781579 4.218465 3.674587 2.637335 18 H 2.780104 4.228386 4.925408 4.604514 3.718499 19 H 3.487849 4.664066 4.876889 4.042281 2.435255 11 12 13 14 15 11 H 0.000000 12 H 2.492953 0.000000 13 H 4.305722 2.458265 0.000000 14 C 2.637335 4.572918 5.305501 0.000000 15 H 3.718500 5.564075 6.009505 1.081370 0.000000 16 H 2.435256 4.762982 5.935896 1.080509 1.798375 17 C 4.659874 5.305502 4.572919 2.943851 2.709780 18 H 4.933659 6.009508 5.564076 2.709781 2.097100 19 H 5.614538 5.935896 4.762981 4.024323 3.733545 16 17 18 19 16 H 0.000000 17 C 4.024322 0.000000 18 H 3.733545 1.081370 0.000000 19 H 5.104767 1.080510 1.798375 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6016574 0.6126671 0.6119248 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8514203072 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_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) = -0.112313056568E-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=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.04D-07 Max=6.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.26D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 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 16 0.000673850 -0.000001045 0.001193003 2 8 0.000892840 0.000000684 0.000732908 3 8 0.000076472 0.000000763 0.000221821 4 6 -0.000127068 -0.000009955 -0.000136011 5 6 -0.000274478 0.000005089 -0.000375243 6 6 -0.000274566 -0.000005238 -0.000375325 7 6 -0.000127227 0.000009911 -0.000136127 8 6 0.000056830 -0.000007265 0.000117696 9 6 0.000056897 0.000007310 0.000117759 10 1 -0.000012059 -0.000001132 -0.000014490 11 1 -0.000012084 0.000001128 -0.000014506 12 1 0.000020381 0.000001583 0.000023983 13 1 0.000020393 -0.000001575 0.000023991 14 6 -0.000408426 0.000012353 -0.000578409 15 1 -0.000041565 0.000002208 -0.000057919 16 1 -0.000035238 0.000001312 -0.000053506 17 6 -0.000408198 -0.000012573 -0.000578236 18 1 -0.000041547 -0.000002231 -0.000057905 19 1 -0.000035207 -0.000001329 -0.000053482 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193003 RMS 0.000290998 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 = 0.004540781 at pt 71 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 7.81402 # 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 16 0 1.985285 -0.000029 0.652834 2 8 0 1.597067 0.000503 2.002196 3 8 0 3.152499 -0.000019 -0.131173 4 6 0 -1.900839 1.416492 -0.119368 5 6 0 -0.804264 0.744162 -0.837294 6 6 0 -0.804219 -0.744284 -0.837244 7 6 0 -1.900719 -1.416632 -0.119223 8 6 0 -2.875337 -0.729208 0.506250 9 6 0 -2.875404 0.729049 0.506168 10 1 0 -1.885633 2.506664 -0.123259 11 1 0 -1.885417 -2.506803 -0.122995 12 1 0 -3.687307 -1.229209 1.032774 13 1 0 -3.687426 1.229036 1.032625 14 6 0 0.144410 -1.471835 -1.451386 15 1 0 0.963867 -1.047868 -2.015360 16 1 0 0.154763 -2.552252 -1.452619 17 6 0 0.144354 1.471730 -1.451433 18 1 0 0.963864 1.047778 -2.015340 19 1 0 0.154642 2.552147 -1.452735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.404099 0.000000 3 O 1.406078 2.640196 0.000000 4 C 4.207705 4.329134 5.248129 0.000000 5 C 3.248982 3.792377 4.087588 1.473065 0.000000 6 C 3.248935 3.792533 4.087552 2.527226 1.488447 7 C 4.207596 4.329342 5.248042 2.833124 2.527227 8 C 4.917198 4.772079 6.105148 2.438252 2.874939 9 C 4.917251 4.771988 6.105190 1.346718 2.468752 10 H 4.676519 4.788277 5.627281 1.090285 2.187605 11 H 4.676341 4.788603 5.627134 3.923327 3.499699 12 H 5.816661 5.511496 7.046178 3.393911 3.962737 13 H 5.816742 5.511372 7.046245 2.134039 3.470493 14 C 3.159553 4.025571 3.599695 3.781501 2.487516 15 H 3.043110 4.200093 3.072174 4.227812 2.779479 16 H 3.781214 4.531286 4.152894 4.664116 3.487794 17 C 3.159595 4.025225 3.599731 2.441365 1.344023 18 H 3.043083 4.199801 3.072146 3.455023 2.146218 19 H 3.781306 4.530786 4.152977 2.700478 2.137072 6 7 8 9 10 6 C 0.000000 7 C 1.473065 0.000000 8 C 2.468752 1.346718 0.000000 9 C 2.874939 2.438252 1.458258 0.000000 10 H 3.499699 3.923327 3.441898 2.129727 0.000000 11 H 2.187605 1.090285 2.129727 3.441898 5.013467 12 H 3.470493 2.134039 1.089277 2.184325 4.305716 13 H 3.962737 3.393911 2.184326 1.089277 2.492962 14 C 1.344023 2.441365 3.674603 4.218434 4.659770 15 H 2.146217 3.455022 4.604297 4.924991 4.932991 16 H 2.137073 2.700479 4.042545 4.877058 5.614538 17 C 2.487517 3.781501 4.218435 3.674604 2.637420 18 H 2.779481 4.227815 4.924994 4.604299 3.718596 19 H 3.487793 4.664116 4.877057 4.042544 2.435630 11 12 13 14 15 11 H 0.000000 12 H 2.492962 0.000000 13 H 4.305716 2.458245 0.000000 14 C 2.637419 4.572962 5.305467 0.000000 15 H 3.718596 5.563940 6.009079 1.081353 0.000000 16 H 2.435632 4.763311 5.936075 1.080466 1.798470 17 C 4.659769 5.305468 4.572962 2.943566 2.708873 18 H 4.932993 6.009082 5.563941 2.708874 2.095646 19 H 5.614537 5.936075 4.763310 4.023996 3.732493 16 17 18 19 16 H 0.000000 17 C 4.023995 0.000000 18 H 3.732494 1.081353 0.000000 19 H 5.104399 1.080467 1.798470 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5916027 0.6111596 0.6089329 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5538849411 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_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) = -0.113608058949E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.00D-05 Max=9.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.01D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.24D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 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 16 0.000651399 -0.000001128 0.001145777 2 8 0.000864562 0.000000731 0.000699888 3 8 0.000063940 0.000000787 0.000203485 4 6 -0.000120948 -0.000009583 -0.000129036 5 6 -0.000261599 0.000005110 -0.000355197 6 6 -0.000261685 -0.000005255 -0.000355281 7 6 -0.000121109 0.000009540 -0.000129152 8 6 0.000050268 -0.000006780 0.000104750 9 6 0.000050332 0.000006820 0.000104810 10 1 -0.000011333 -0.000001068 -0.000013481 11 1 -0.000011358 0.000001065 -0.000013500 12 1 0.000018894 0.000001500 0.000021790 13 1 0.000018905 -0.000001492 0.000021797 14 6 -0.000391284 0.000011185 -0.000547806 15 1 -0.000040291 0.000001804 -0.000055305 16 1 -0.000033704 0.000001135 -0.000050329 17 6 -0.000391048 -0.000011393 -0.000547617 18 1 -0.000040271 -0.000001827 -0.000055287 19 1 -0.000033671 -0.000001152 -0.000050304 ------------------------------------------------------------------- Cartesian Forces: Max 0.001145777 RMS 0.000278607 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 = 0.004588098 at pt 71 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 8.05824 # 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 16 0 1.990368 -0.000038 0.661684 2 8 0 1.610516 0.000516 2.013454 3 8 0 3.153599 -0.000006 -0.128198 4 6 0 -1.903222 1.416490 -0.122111 5 6 0 -0.809671 0.744155 -0.844651 6 6 0 -0.809628 -0.744279 -0.844604 7 6 0 -1.903106 -1.416631 -0.121968 8 6 0 -2.874515 -0.729212 0.508473 9 6 0 -2.874580 0.729055 0.508392 10 1 0 -1.888360 2.506661 -0.126587 11 1 0 -1.888150 -2.506801 -0.126328 12 1 0 -3.683969 -1.229198 1.038861 13 1 0 -3.684085 1.229028 1.038714 14 6 0 0.136355 -1.471714 -1.462863 15 1 0 0.954296 -1.047218 -2.028606 16 1 0 0.146505 -2.552090 -1.465009 17 6 0 0.136304 1.471604 -1.462905 18 1 0 0.954298 1.047122 -2.028582 19 1 0 0.146392 2.551982 -1.465117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.404126 0.000000 3 O 1.406065 2.639655 0.000000 4 C 4.216744 4.348790 5.251470 0.000000 5 C 3.265439 3.818255 4.095679 1.473076 0.000000 6 C 3.265391 3.818417 4.095650 2.527225 1.488434 7 C 4.216632 4.349008 5.251393 2.833121 2.527225 8 C 4.921612 4.786750 6.105346 2.438254 2.874950 9 C 4.921666 4.786655 6.105384 1.346713 2.468766 10 H 4.685024 4.806524 5.630695 1.090282 2.187605 11 H 4.684841 4.806867 5.630565 3.923322 3.499689 12 H 5.818178 5.522101 7.044521 3.393903 3.962743 13 H 5.818262 5.521971 7.044581 2.134040 3.470507 14 C 3.180706 4.052824 3.612618 3.781430 2.487413 15 H 3.067195 4.226892 3.089520 4.227291 2.778910 16 H 3.799424 4.556186 4.164470 4.664160 3.487743 17 C 3.180749 4.052465 3.612637 2.441400 1.343983 18 H 3.067167 4.226589 3.089475 3.454922 2.145941 19 H 3.799518 4.555666 4.164527 2.700727 2.137118 6 7 8 9 10 6 C 0.000000 7 C 1.473076 0.000000 8 C 2.468765 1.346714 0.000000 9 C 2.874950 2.438254 1.458267 0.000000 10 H 3.499689 3.923323 3.441900 2.129721 0.000000 11 H 2.187605 1.090281 2.129721 3.441900 5.013462 12 H 3.470507 2.134040 1.089271 2.184322 4.305708 13 H 3.962742 3.393903 2.184322 1.089271 2.492970 14 C 1.343983 2.441400 3.674617 4.218407 4.659675 15 H 2.145940 3.454921 4.604095 4.924611 4.932385 16 H 2.137118 2.700728 4.042781 4.877210 5.614536 17 C 2.487413 3.781430 4.218407 3.674618 2.637490 18 H 2.778913 4.227293 4.924614 4.604097 3.718675 19 H 3.487743 4.664159 4.877210 4.042780 2.435967 11 12 13 14 15 11 H 0.000000 12 H 2.492970 0.000000 13 H 4.305708 2.458226 0.000000 14 C 2.637490 4.572998 5.305436 0.000000 15 H 3.718675 5.563809 6.008687 1.081337 0.000000 16 H 2.435968 4.763606 5.936236 1.080426 1.798557 17 C 4.659674 5.305436 4.572998 2.943318 2.708061 18 H 4.932388 6.008690 5.563810 2.708062 2.094340 19 H 5.614535 5.936235 4.763605 4.023709 3.731550 16 17 18 19 16 H 0.000000 17 C 4.023708 0.000000 18 H 3.731551 1.081336 0.000000 19 H 5.104072 1.080427 1.798557 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5817314 0.6096207 0.6059425 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2578460548 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_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) = -0.114846670579E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.97D-05 Max=9.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.97D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.23D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 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 16 0.000630710 -0.000001217 0.001102763 2 8 0.000839238 0.000000781 0.000669799 3 8 0.000052978 0.000000814 0.000188029 4 6 -0.000115621 -0.000009231 -0.000123037 5 6 -0.000250171 0.000005113 -0.000337416 6 6 -0.000250262 -0.000005255 -0.000337511 7 6 -0.000115780 0.000009188 -0.000123154 8 6 0.000044568 -0.000006343 0.000093550 9 6 0.000044631 0.000006379 0.000093614 10 1 -0.000010710 -0.000001014 -0.000012628 11 1 -0.000010735 0.000001011 -0.000012644 12 1 0.000017590 0.000001423 0.000019889 13 1 0.000017601 -0.000001415 0.000019895 14 6 -0.000375746 0.000010264 -0.000520328 15 1 -0.000039111 0.000001476 -0.000052863 16 1 -0.000032311 0.000000992 -0.000047506 17 6 -0.000375499 -0.000010463 -0.000520128 18 1 -0.000039092 -0.000001497 -0.000052846 19 1 -0.000032278 -0.000001007 -0.000047478 ------------------------------------------------------------------- Cartesian Forces: Max 0.001102763 RMS 0.000267468 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 = 0.000000013 at pt 45 Maximum DWI gradient std dev = 0.004651800 at pt 95 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 8.30246 # 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 16 0 1.995497 -0.000049 0.670571 2 8 0 1.624136 0.000529 2.024726 3 8 0 3.154591 0.000008 -0.125347 4 6 0 -1.905610 1.416486 -0.124840 5 6 0 -0.815077 0.744146 -0.851947 6 6 0 -0.815036 -0.744274 -0.851901 7 6 0 -1.905497 -1.416629 -0.124700 8 6 0 -2.873765 -0.729216 0.510554 9 6 0 -2.873828 0.729059 0.510474 10 1 0 -1.891063 2.506655 -0.129846 11 1 0 -1.890859 -2.506797 -0.129592 12 1 0 -3.680742 -1.229188 1.044704 13 1 0 -3.680855 1.229020 1.044559 14 6 0 0.128288 -1.471608 -1.474247 15 1 0 0.944645 -1.046632 -2.041884 16 1 0 0.138246 -2.551947 -1.477222 17 6 0 0.128242 1.471494 -1.474285 18 1 0 0.944652 1.046530 -2.041855 19 1 0 0.138141 2.551833 -1.477323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.404153 0.000000 3 O 1.406052 2.639149 0.000000 4 C 4.225859 4.368601 5.254716 0.000000 5 C 3.281952 3.844213 4.103651 1.473087 0.000000 6 C 3.281903 3.844382 4.103629 2.527222 1.488420 7 C 4.225743 4.368830 5.254650 2.833114 2.527222 8 C 4.926155 4.801703 6.105506 2.438255 2.874961 9 C 4.926211 4.801603 6.105540 1.346710 2.468780 10 H 4.693568 4.824880 5.633997 1.090278 2.187605 11 H 4.693379 4.825241 5.633884 3.923313 3.499677 12 H 5.819832 5.533026 7.042848 3.393894 3.962748 13 H 5.819919 5.532888 7.042902 2.134042 3.470522 14 C 3.201905 4.080142 3.625423 3.781365 2.487320 15 H 3.091445 4.253888 3.106835 4.226814 2.778391 16 H 3.817666 4.581118 4.175928 4.664197 3.487696 17 C 3.201950 4.079768 3.625423 2.441430 1.343945 18 H 3.091416 4.253574 3.106773 3.454823 2.145685 19 H 3.817764 4.580576 4.175957 2.700951 2.137160 6 7 8 9 10 6 C 0.000000 7 C 1.473087 0.000000 8 C 2.468780 1.346710 0.000000 9 C 2.874961 2.438255 1.458275 0.000000 10 H 3.499677 3.923314 3.441901 2.129715 0.000000 11 H 2.187604 1.090278 2.129715 3.441900 5.013452 12 H 3.470522 2.134042 1.089266 2.184318 4.305699 13 H 3.962747 3.393895 2.184318 1.089266 2.492977 14 C 1.343945 2.441429 3.674629 4.218382 4.659589 15 H 2.145684 3.454822 4.603906 4.924261 4.931833 16 H 2.137160 2.700953 4.042995 4.877348 5.614532 17 C 2.487320 3.781365 4.218383 3.674629 2.637549 18 H 2.778394 4.226817 4.924264 4.603907 3.718740 19 H 3.487696 4.664197 4.877347 4.042994 2.436268 11 12 13 14 15 11 H 0.000000 12 H 2.492977 0.000000 13 H 4.305699 2.458208 0.000000 14 C 2.637549 4.573028 5.305407 0.000000 15 H 3.718740 5.563682 6.008325 1.081322 0.000000 16 H 2.436270 4.763871 5.936381 1.080389 1.798637 17 C 4.659588 5.305407 4.573028 2.943102 2.707331 18 H 4.931836 6.008328 5.563683 2.707332 2.093162 19 H 5.614531 5.936380 4.763870 4.023455 3.730701 16 17 18 19 16 H 0.000000 17 C 4.023454 0.000000 18 H 3.730702 1.081321 0.000000 19 H 5.103780 1.080389 1.798637 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5720455 0.6080511 0.6029548 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9634047830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_IRC.chk" B after Tr= -0.000360 0.000000 -0.000498 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) = -0.116034577268E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.93D-05 Max=9.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.89D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.93D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.21D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=3.53D-08 Max=3.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.87D-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 16 0.000611414 -0.000001314 0.001063332 2 8 0.000816310 0.000000834 0.000642140 3 8 0.000043299 0.000000848 0.000174945 4 6 -0.000110961 -0.000008905 -0.000117824 5 6 -0.000239946 0.000005106 -0.000321545 6 6 -0.000240035 -0.000005244 -0.000321640 7 6 -0.000111123 0.000008865 -0.000117947 8 6 0.000039650 -0.000005984 0.000083827 9 6 0.000039713 0.000006017 0.000083885 10 1 -0.000010174 -0.000000966 -0.000011905 11 1 -0.000010196 0.000000963 -0.000011921 12 1 0.000016450 0.000001358 0.000018232 13 1 0.000016460 -0.000001352 0.000018239 14 6 -0.000361548 0.000009534 -0.000495487 15 1 -0.000038007 0.000001212 -0.000050576 16 1 -0.000031033 0.000000878 -0.000044980 17 6 -0.000361289 -0.000009725 -0.000495268 18 1 -0.000037985 -0.000001233 -0.000050557 19 1 -0.000030999 -0.000000891 -0.000044951 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063332 RMS 0.000257368 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 = 0.004736377 at pt 95 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 8.54668 # 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 16 0 2.000664 -0.000061 0.679489 2 8 0 1.637922 0.000544 2.036006 3 8 0 3.155480 0.000023 -0.122604 4 6 0 -1.908004 1.416480 -0.127562 5 6 0 -0.820484 0.744137 -0.859185 6 6 0 -0.820446 -0.744267 -0.859142 7 6 0 -1.907894 -1.416624 -0.127425 8 6 0 -2.873080 -0.729219 0.512504 9 6 0 -2.873142 0.729063 0.512426 10 1 0 -1.893747 2.506648 -0.133049 11 1 0 -1.893549 -2.506791 -0.132799 12 1 0 -3.677616 -1.229179 1.050325 13 1 0 -3.677727 1.229013 1.050182 14 6 0 0.120211 -1.471514 -1.485539 15 1 0 0.934926 -1.046100 -2.055177 16 1 0 0.129988 -2.551817 -1.489268 17 6 0 0.120171 1.471396 -1.485572 18 1 0 0.934939 1.045993 -2.055142 19 1 0 0.129893 2.551699 -1.489360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.404180 0.000000 3 O 1.406041 2.638670 0.000000 4 C 4.235045 4.388564 5.257874 0.000000 5 C 3.298518 3.870248 4.111513 1.473098 0.000000 6 C 3.298467 3.870426 4.111501 2.527216 1.488404 7 C 4.234925 4.388806 5.257820 2.833104 2.527216 8 C 4.930815 4.816924 6.105628 2.438254 2.874971 9 C 4.930874 4.816818 6.105656 1.346707 2.468795 10 H 4.702153 4.843350 5.637195 1.090275 2.187605 11 H 4.701957 4.843731 5.637101 3.923301 3.499662 12 H 5.821608 5.544252 7.041157 3.393885 3.962752 13 H 5.821697 5.544106 7.041204 2.134044 3.470537 14 C 3.223139 4.107516 3.638114 3.781305 2.487235 15 H 3.115829 4.281056 3.124111 4.226376 2.777914 16 H 3.835934 4.606080 4.187273 4.664230 3.487652 17 C 3.223186 4.107126 3.638092 2.441454 1.343911 18 H 3.115799 4.280729 3.124029 3.454729 2.145446 19 H 3.836036 4.605513 4.187272 2.701155 2.137199 6 7 8 9 10 6 C 0.000000 7 C 1.473098 0.000000 8 C 2.468794 1.346707 0.000000 9 C 2.874971 2.438254 1.458282 0.000000 10 H 3.499662 3.923302 3.441899 2.129709 0.000000 11 H 2.187605 1.090274 2.129709 3.441899 5.013439 12 H 3.470537 2.134045 1.089261 2.184313 4.305690 13 H 3.962752 3.393886 2.184314 1.089261 2.492984 14 C 1.343911 2.441454 3.674639 4.218360 4.659510 15 H 2.145445 3.454728 4.603728 4.923938 4.931327 16 H 2.137200 2.701156 4.043189 4.877473 5.614527 17 C 2.487235 3.781305 4.218361 3.674639 2.637600 18 H 2.777917 4.226378 4.923941 4.603730 3.718793 19 H 3.487652 4.664229 4.877472 4.043188 2.436541 11 12 13 14 15 11 H 0.000000 12 H 2.492984 0.000000 13 H 4.305690 2.458191 0.000000 14 C 2.637600 4.573054 5.305380 0.000000 15 H 3.718794 5.563561 6.007991 1.081307 0.000000 16 H 2.436542 4.764111 5.936512 1.080354 1.798711 17 C 4.659510 5.305380 4.573054 2.942910 2.706670 18 H 4.931330 6.007994 5.563562 2.706671 2.092093 19 H 5.614526 5.936511 4.764110 4.023227 3.729931 16 17 18 19 16 H 0.000000 17 C 4.023227 0.000000 18 H 3.729932 1.081307 0.000000 19 H 5.103517 1.080354 1.798711 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5625457 0.6064517 0.5999709 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6706595733 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_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) = -0.117176444410E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.90D-05 Max=9.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.89D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.19D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.49D-08 Max=3.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.20D-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 16 0.000593170 -0.000001417 0.001026861 2 8 0.000795279 0.000000892 0.000616478 3 8 0.000034653 0.000000883 0.000163783 4 6 -0.000106829 -0.000008612 -0.000113276 5 6 -0.000230717 0.000005079 -0.000307237 6 6 -0.000230807 -0.000005214 -0.000307339 7 6 -0.000106987 0.000008571 -0.000113393 8 6 0.000035410 -0.000005662 0.000075340 9 6 0.000035471 0.000005690 0.000075405 10 1 -0.000009706 -0.000000925 -0.000011287 11 1 -0.000009730 0.000000922 -0.000011304 12 1 0.000015451 0.000001299 0.000016777 13 1 0.000015463 -0.000001292 0.000016785 14 6 -0.000348417 0.000008955 -0.000472820 15 1 -0.000036959 0.000000997 -0.000048425 16 1 -0.000029849 0.000000785 -0.000042693 17 6 -0.000348148 -0.000009135 -0.000472588 18 1 -0.000036936 -0.000001017 -0.000048405 19 1 -0.000029814 -0.000000798 -0.000042663 ------------------------------------------------------------------- Cartesian Forces: Max 0.001026861 RMS 0.000248111 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 = 0.004841257 at pt 95 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 8.79090 # 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 16 0 2.005865 -0.000074 0.688434 2 8 0 1.651872 0.000561 2.047289 3 8 0 3.156269 0.000039 -0.119956 4 6 0 -1.910407 1.416474 -0.130282 5 6 0 -0.825893 0.744126 -0.866372 6 6 0 -0.825857 -0.744260 -0.866330 7 6 0 -1.910301 -1.416618 -0.130148 8 6 0 -2.872455 -0.729222 0.514334 9 6 0 -2.872515 0.729066 0.514257 10 1 0 -1.896419 2.506639 -0.136208 11 1 0 -1.896227 -2.506783 -0.135964 12 1 0 -3.674581 -1.229170 1.055743 13 1 0 -3.674689 1.229006 1.055602 14 6 0 0.112129 -1.471431 -1.496741 15 1 0 0.925150 -1.045615 -2.068469 16 1 0 0.121738 -2.551699 -1.501155 17 6 0 0.112095 1.471307 -1.496768 18 1 0 0.925169 1.045502 -2.068429 19 1 0 0.121652 2.551577 -1.501238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.404207 0.000000 3 O 1.406031 2.638211 0.000000 4 C 4.244300 4.408679 5.260950 0.000000 5 C 3.315133 3.896360 4.119274 1.473108 0.000000 6 C 3.315080 3.896546 4.119270 2.527208 1.488386 7 C 4.244175 4.408934 5.260908 2.833092 2.527209 8 C 4.935581 4.832397 6.105707 2.438252 2.874981 9 C 4.935642 4.832285 6.105730 1.346704 2.468810 10 H 4.710781 4.861939 5.640298 1.090272 2.187605 11 H 4.710577 4.862342 5.640224 3.923286 3.499646 12 H 5.823491 5.555762 7.039441 3.393876 3.962757 13 H 5.823585 5.555607 7.039480 2.134047 3.470552 14 C 3.244397 4.134938 3.650692 3.781250 2.487156 15 H 3.140320 4.308372 3.141336 4.225971 2.777475 16 H 3.854221 4.631068 4.198507 4.664258 3.487610 17 C 3.244446 4.134530 3.650649 2.441475 1.343880 18 H 3.140290 4.308030 3.141233 3.454638 2.145224 19 H 3.854328 4.630475 4.198474 2.701341 2.137235 6 7 8 9 10 6 C 0.000000 7 C 1.473108 0.000000 8 C 2.468810 1.346704 0.000000 9 C 2.874981 2.438253 1.458288 0.000000 10 H 3.499646 3.923287 3.441896 2.129703 0.000000 11 H 2.187605 1.090271 2.129702 3.441896 5.013422 12 H 3.470551 2.134047 1.089255 2.184309 4.305680 13 H 3.962757 3.393876 2.184309 1.089255 2.492991 14 C 1.343880 2.441475 3.674647 4.218340 4.659437 15 H 2.145223 3.454637 4.603562 4.923640 4.930862 16 H 2.137236 2.701342 4.043366 4.877587 5.614519 17 C 2.487156 3.781250 4.218340 3.674648 2.637643 18 H 2.777478 4.225974 4.923642 4.603564 3.718838 19 H 3.487610 4.664257 4.877586 4.043365 2.436788 11 12 13 14 15 11 H 0.000000 12 H 2.492991 0.000000 13 H 4.305679 2.458176 0.000000 14 C 2.637643 4.573077 5.305356 0.000000 15 H 3.718839 5.563445 6.007682 1.081294 0.000000 16 H 2.436790 4.764330 5.936632 1.080321 1.798780 17 C 4.659437 5.305356 4.573077 2.942738 2.706067 18 H 4.930865 6.007685 5.563446 2.706069 2.091117 19 H 5.614519 5.936631 4.764329 4.023021 3.729229 16 17 18 19 16 H 0.000000 17 C 4.023021 0.000000 18 H 3.729230 1.081294 0.000000 19 H 5.103277 1.080321 1.798779 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5532322 0.6048234 0.5969921 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3797013453 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_IRC.chk" B after Tr= -0.000366 0.000000 -0.000498 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) = -0.118276035080E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.40D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.86D-05 Max=9.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.85D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.16D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.46D-08 Max=3.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.77D-09 Max=7.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000575696 -0.000001527 0.000992802 2 8 0.000775705 0.000000951 0.000592397 3 8 0.000026805 0.000000923 0.000154148 4 6 -0.000103131 -0.000008342 -0.000109231 5 6 -0.000222246 0.000005058 -0.000294186 6 6 -0.000222338 -0.000005185 -0.000294293 7 6 -0.000103291 0.000008302 -0.000109353 8 6 0.000031768 -0.000005402 0.000067874 9 6 0.000031828 0.000005427 0.000067932 10 1 -0.000009301 -0.000000890 -0.000010757 11 1 -0.000009324 0.000000887 -0.000010773 12 1 0.000014572 0.000001248 0.000015488 13 1 0.000014583 -0.000001242 0.000015496 14 6 -0.000336149 0.000008490 -0.000451929 15 1 -0.000035942 0.000000823 -0.000046380 16 1 -0.000028744 0.000000711 -0.000040617 17 6 -0.000335864 -0.000008666 -0.000451678 18 1 -0.000035920 -0.000000840 -0.000046357 19 1 -0.000028706 -0.000000726 -0.000040583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000992802 RMS 0.000239526 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 = 0.004969555 at pt 95 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 9.03512 # 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 16 0 2.011092 -0.000089 0.697402 2 8 0 1.665982 0.000580 2.058569 3 8 0 3.156962 0.000057 -0.117391 4 6 0 -1.912819 1.416466 -0.133003 5 6 0 -0.831306 0.744115 -0.873510 6 6 0 -0.831273 -0.744252 -0.873472 7 6 0 -1.912717 -1.416611 -0.132872 8 6 0 -2.871883 -0.729224 0.516054 9 6 0 -2.871941 0.729069 0.515978 10 1 0 -1.899083 2.506629 -0.139336 11 1 0 -1.898898 -2.506774 -0.139097 12 1 0 -3.671626 -1.229161 1.060975 13 1 0 -3.671732 1.229000 1.060836 14 6 0 0.104044 -1.471355 -1.507853 15 1 0 0.915328 -1.045169 -2.081747 16 1 0 0.113496 -2.551591 -1.512892 17 6 0 0.104017 1.471227 -1.507873 18 1 0 0.915354 1.045051 -2.081699 19 1 0 0.113422 2.551464 -1.512965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.404236 0.000000 3 O 1.406024 2.637769 0.000000 4 C 4.253620 4.428943 5.263947 0.000000 5 C 3.331791 3.922548 4.126938 1.473118 0.000000 6 C 3.331735 3.922743 4.126944 2.527199 1.488367 7 C 4.253489 4.429213 5.263918 2.833077 2.527199 8 C 4.940442 4.848111 6.105741 2.438250 2.874991 9 C 4.940506 4.847992 6.105758 1.346702 2.468825 10 H 4.719453 4.880651 5.643313 1.090269 2.187605 11 H 4.719240 4.881078 5.643260 3.923269 3.499629 12 H 5.825469 5.567541 7.037694 3.393866 3.962761 13 H 5.825567 5.567375 7.037725 2.134050 3.470566 14 C 3.265671 4.162404 3.663160 3.781197 2.487082 15 H 3.164895 4.335815 3.158498 4.225596 2.777067 16 H 3.872523 4.656084 4.209633 4.664282 3.487570 17 C 3.265722 4.161976 3.663093 2.441494 1.343851 18 H 3.164863 4.335456 3.158374 3.454551 2.145018 19 H 3.872635 4.655460 4.209566 2.701512 2.137269 6 7 8 9 10 6 C 0.000000 7 C 1.473118 0.000000 8 C 2.468825 1.346702 0.000000 9 C 2.874991 2.438250 1.458293 0.000000 10 H 3.499629 3.923270 3.441892 2.129697 0.000000 11 H 2.187605 1.090268 2.129696 3.441892 5.013404 12 H 3.470566 2.134050 1.089250 2.184304 4.305669 13 H 3.962761 3.393867 2.184304 1.089250 2.492997 14 C 1.343851 2.441494 3.674656 4.218322 4.659368 15 H 2.145016 3.454550 4.603407 4.923363 4.930430 16 H 2.137270 2.701513 4.043529 4.877692 5.614510 17 C 2.487082 3.781197 4.218322 3.674656 2.637681 18 H 2.777071 4.225599 4.923366 4.603409 3.718876 19 H 3.487570 4.664281 4.877691 4.043528 2.437015 11 12 13 14 15 11 H 0.000000 12 H 2.492997 0.000000 13 H 4.305669 2.458161 0.000000 14 C 2.637681 4.573097 5.305333 0.000000 15 H 3.718877 5.563335 6.007394 1.081282 0.000000 16 H 2.437017 4.764532 5.936741 1.080290 1.798843 17 C 4.659368 5.305333 4.573097 2.942582 2.705514 18 H 4.930434 6.007397 5.563337 2.705516 2.090220 19 H 5.614510 5.936740 4.764530 4.022833 3.728584 16 17 18 19 16 H 0.000000 17 C 4.022832 0.000000 18 H 3.728585 1.081282 0.000000 19 H 5.103055 1.080290 1.798843 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5441044 0.6031676 0.5940196 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0906168349 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_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) = -0.119336311373E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.81D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.14D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.42D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.72D-09 Max=7.06D-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 16 0.000558754 -0.000001645 0.000960651 2 8 0.000757197 0.000001017 0.000569547 3 8 0.000019554 0.000000967 0.000145694 4 6 -0.000099757 -0.000008096 -0.000105595 5 6 -0.000214389 0.000005001 -0.000282137 6 6 -0.000214482 -0.000005129 -0.000282249 7 6 -0.000099915 0.000008058 -0.000105716 8 6 0.000028607 -0.000005167 0.000061236 9 6 0.000028670 0.000005190 0.000061302 10 1 -0.000008936 -0.000000860 -0.000010292 11 1 -0.000008960 0.000000857 -0.000010310 12 1 0.000013795 0.000001204 0.000014337 13 1 0.000013804 -0.000001199 0.000014342 14 6 -0.000324504 0.000008108 -0.000432442 15 1 -0.000034949 0.000000681 -0.000044429 16 1 -0.000027700 0.000000652 -0.000038700 17 6 -0.000324204 -0.000008274 -0.000432170 18 1 -0.000034925 -0.000000698 -0.000044406 19 1 -0.000027661 -0.000000664 -0.000038665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960651 RMS 0.000231459 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 = 0.005118542 at pt 95 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 9.27934 # 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 16 0 2.016343 -0.000106 0.706391 2 8 0 1.680250 0.000600 2.069845 3 8 0 3.157557 0.000076 -0.114901 4 6 0 -1.915243 1.416457 -0.135730 5 6 0 -0.836722 0.744104 -0.880605 6 6 0 -0.836692 -0.744243 -0.880569 7 6 0 -1.915145 -1.416604 -0.135603 8 6 0 -2.871359 -0.729226 0.517670 9 6 0 -2.871416 0.729072 0.517596 10 1 0 -1.901745 2.506619 -0.142441 11 1 0 -1.901566 -2.506765 -0.142208 12 1 0 -3.668743 -1.229153 1.066037 13 1 0 -3.668847 1.228993 1.065900 14 6 0 0.095959 -1.471284 -1.518876 15 1 0 0.905469 -1.044757 -2.094995 16 1 0 0.105267 -2.551490 -1.524486 17 6 0 0.095940 1.471152 -1.518888 18 1 0 0.905502 1.044633 -2.094940 19 1 0 0.105204 2.551359 -1.524547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.404267 0.000000 3 O 1.406019 2.637338 0.000000 4 C 4.263002 4.449358 5.266865 0.000000 5 C 3.348490 3.948810 4.134507 1.473128 0.000000 6 C 3.348431 3.949017 4.134523 2.527189 1.488347 7 C 4.262865 4.449644 5.266850 2.833061 2.527189 8 C 4.945388 4.864056 6.105723 2.438246 2.875000 9 C 4.945455 4.863929 6.105735 1.346700 2.468840 10 H 4.728170 4.899492 5.646242 1.090266 2.187605 11 H 4.727945 4.899945 5.646213 3.923251 3.499610 12 H 5.827530 5.579575 7.035907 3.393856 3.962765 13 H 5.827633 5.579398 7.035930 2.134053 3.470581 14 C 3.286951 4.189908 3.675517 3.781148 2.487012 15 H 3.189530 4.363364 3.175586 4.225247 2.776688 16 H 3.890833 4.681127 4.220650 4.664302 3.487530 17 C 3.287006 4.189458 3.675424 2.441511 1.343824 18 H 3.189498 4.362988 3.175437 3.454470 2.144824 19 H 3.890952 4.680469 4.220545 2.701670 2.137301 6 7 8 9 10 6 C 0.000000 7 C 1.473128 0.000000 8 C 2.468840 1.346700 0.000000 9 C 2.875000 2.438247 1.458297 0.000000 10 H 3.499610 3.923251 3.441887 2.129691 0.000000 11 H 2.187605 1.090265 2.129691 3.441887 5.013383 12 H 3.470580 2.134053 1.089245 2.184299 4.305658 13 H 3.962765 3.393857 2.184299 1.089245 2.493003 14 C 1.343824 2.441511 3.674663 4.218305 4.659303 15 H 2.144823 3.454468 4.603261 4.923105 4.930029 16 H 2.137302 2.701671 4.043681 4.877789 5.614500 17 C 2.487012 3.781148 4.218305 3.674664 2.637715 18 H 2.776691 4.225250 4.923108 4.603263 3.718909 19 H 3.487530 4.664301 4.877788 4.043680 2.437224 11 12 13 14 15 11 H 0.000000 12 H 2.493003 0.000000 13 H 4.305658 2.458146 0.000000 14 C 2.637715 4.573116 5.305311 0.000000 15 H 3.718910 5.563232 6.007126 1.081270 0.000000 16 H 2.437226 4.764718 5.936842 1.080261 1.798902 17 C 4.659303 5.305311 4.573116 2.942437 2.705002 18 H 4.930032 6.007129 5.563233 2.705005 2.089390 19 H 5.614499 5.936841 4.764717 4.022658 3.727987 16 17 18 19 16 H 0.000000 17 C 4.022657 0.000000 18 H 3.727988 1.081270 0.000000 19 H 5.102849 1.080261 1.798902 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5351617 0.6014851 0.5910545 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8034872390 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_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) = -0.120359541174E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.80D-05 Max=8.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=5.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.77D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.11D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.38D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.66D-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 16 0.000542136 -0.000001769 0.000929959 2 8 0.000739425 0.000001085 0.000547624 3 8 0.000012735 0.000001012 0.000138131 4 6 -0.000096629 -0.000007873 -0.000102260 5 6 -0.000206960 0.000004950 -0.000270846 6 6 -0.000207062 -0.000005077 -0.000270967 7 6 -0.000096787 0.000007836 -0.000102386 8 6 0.000025855 -0.000004977 0.000055281 9 6 0.000025915 0.000004997 0.000055343 10 1 -0.000008608 -0.000000833 -0.000009882 11 1 -0.000008632 0.000000831 -0.000009900 12 1 0.000013096 0.000001164 0.000013287 13 1 0.000013106 -0.000001159 0.000013294 14 6 -0.000313325 0.000007795 -0.000414048 15 1 -0.000033962 0.000000563 -0.000042552 16 1 -0.000026698 0.000000605 -0.000036914 17 6 -0.000313013 -0.000007954 -0.000413760 18 1 -0.000033935 -0.000000580 -0.000042525 19 1 -0.000026658 -0.000000617 -0.000036878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929959 RMS 0.000223782 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 = 0.005290561 at pt 95 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 9.52355 # 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 16 0 2.021611 -0.000124 0.715398 2 8 0 1.694676 0.000623 2.081111 3 8 0 3.158053 0.000097 -0.112481 4 6 0 -1.917680 1.416448 -0.138467 5 6 0 -0.842143 0.744092 -0.887660 6 6 0 -0.842116 -0.744234 -0.887627 7 6 0 -1.917585 -1.416596 -0.138342 8 6 0 -2.870880 -0.729227 0.519191 9 6 0 -2.870935 0.729074 0.519118 10 1 0 -1.904408 2.506607 -0.145533 11 1 0 -1.904236 -2.506754 -0.145306 12 1 0 -3.665926 -1.229145 1.070940 13 1 0 -3.666027 1.228988 1.070805 14 6 0 0.087879 -1.471219 -1.529809 15 1 0 0.895583 -1.044373 -2.108203 16 1 0 0.097053 -2.551396 -1.535943 17 6 0 0.087868 1.471082 -1.529814 18 1 0 0.895625 1.044243 -2.108139 19 1 0 0.097003 2.551260 -1.535992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.404300 0.000000 3 O 1.406017 2.636914 0.000000 4 C 4.272443 4.469922 5.269704 0.000000 5 C 3.365225 3.975148 4.141980 1.473137 0.000000 6 C 3.365163 3.975366 4.142008 2.527177 1.488325 7 C 4.272298 4.470226 5.269705 2.833044 2.527177 8 C 4.950410 4.880224 6.105649 2.438242 2.875008 9 C 4.950481 4.880089 6.105654 1.346698 2.468855 10 H 4.736932 4.918466 5.649088 1.090263 2.187606 11 H 4.736695 4.918947 5.649084 3.923231 3.499590 12 H 5.829664 5.591854 7.034075 3.393846 3.962768 13 H 5.829773 5.591667 7.034088 2.134056 3.470595 14 C 3.308231 4.217447 3.687758 3.781100 2.486945 15 H 3.214206 4.391005 3.192584 4.224920 2.776332 16 H 3.909149 4.706196 4.231557 4.664319 3.487491 17 C 3.308290 4.216973 3.687637 2.441526 1.343800 18 H 3.214173 4.390608 3.192409 3.454392 2.144644 19 H 3.909275 4.705501 4.231412 2.701818 2.137331 6 7 8 9 10 6 C 0.000000 7 C 1.473137 0.000000 8 C 2.468855 1.346699 0.000000 9 C 2.875008 2.438243 1.458301 0.000000 10 H 3.499590 3.923232 3.441882 2.129686 0.000000 11 H 2.187605 1.090262 2.129685 3.441881 5.013361 12 H 3.470594 2.134057 1.089240 2.184294 4.305647 13 H 3.962768 3.393847 2.184294 1.089240 2.493009 14 C 1.343800 2.441526 3.674671 4.218290 4.659241 15 H 2.144642 3.454391 4.603125 4.922864 4.929653 16 H 2.137332 2.701819 4.043822 4.877879 5.614488 17 C 2.486946 3.781100 4.218290 3.674672 2.637746 18 H 2.776336 4.224923 4.922867 4.603127 3.718939 19 H 3.487492 4.664318 4.877878 4.043821 2.437419 11 12 13 14 15 11 H 0.000000 12 H 2.493009 0.000000 13 H 4.305647 2.458133 0.000000 14 C 2.637746 4.573134 5.305292 0.000000 15 H 3.718939 5.563134 6.006875 1.081260 0.000000 16 H 2.437421 4.764892 5.936935 1.080233 1.798958 17 C 4.659240 5.305291 4.573134 2.942301 2.704524 18 H 4.929657 6.006878 5.563135 2.704527 2.088616 19 H 5.614487 5.936934 4.764891 4.022494 3.727429 16 17 18 19 16 H 0.000000 17 C 4.022493 0.000000 18 H 3.727431 1.081260 0.000000 19 H 5.102655 1.080234 1.798957 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5264032 0.5997771 0.5880979 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5183898300 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_IRC.chk" B after Tr= -0.000372 0.000000 -0.000496 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) = -0.121347402179E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=8.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.73D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.34D-08 Max=2.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.61D-09 Max=6.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000525684 -0.000001894 0.000900339 2 8 0.000722115 0.000001157 0.000526361 3 8 0.000006199 0.000001057 0.000131224 4 6 -0.000093663 -0.000007666 -0.000099126 5 6 -0.000199857 0.000004892 -0.000260146 6 6 -0.000199952 -0.000005018 -0.000260263 7 6 -0.000093824 0.000007631 -0.000099259 8 6 0.000023423 -0.000004819 0.000049858 9 6 0.000023484 0.000004836 0.000049920 10 1 -0.000008308 -0.000000809 -0.000009516 11 1 -0.000008335 0.000000808 -0.000009538 12 1 0.000012457 0.000001129 0.000012321 13 1 0.000012469 -0.000001123 0.000012329 14 6 -0.000302450 0.000007526 -0.000396481 15 1 -0.000032974 0.000000466 -0.000040736 16 1 -0.000025729 0.000000568 -0.000035232 17 6 -0.000302112 -0.000007676 -0.000396159 18 1 -0.000032945 -0.000000484 -0.000040708 19 1 -0.000025680 -0.000000579 -0.000035188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900339 RMS 0.000216383 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 = 0.005489810 at pt 95 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 9.76777 # 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 16 0 2.026893 -0.000145 0.724423 2 8 0 1.709262 0.000648 2.092367 3 8 0 3.158446 0.000119 -0.110126 4 6 0 -1.920129 1.416438 -0.141215 5 6 0 -0.847568 0.744079 -0.894676 6 6 0 -0.847544 -0.744224 -0.894646 7 6 0 -1.920039 -1.416587 -0.141095 8 6 0 -2.870442 -0.729228 0.520619 9 6 0 -2.870495 0.729075 0.520549 10 1 0 -1.907074 2.506595 -0.148619 11 1 0 -1.906911 -2.506743 -0.148398 12 1 0 -3.663169 -1.229137 1.075693 13 1 0 -3.663266 1.228982 1.075561 14 6 0 0.079806 -1.471156 -1.540655 15 1 0 0.885679 -1.044012 -2.121359 16 1 0 0.088857 -2.551305 -1.547269 17 6 0 0.079804 1.471015 -1.540649 18 1 0 0.885730 1.043877 -2.121284 19 1 0 0.088821 2.551165 -1.547303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.404336 0.000000 3 O 1.406018 2.636496 0.000000 4 C 4.281940 4.490638 5.272461 0.000000 5 C 3.381992 4.001561 4.149354 1.473145 0.000000 6 C 3.381927 4.001792 4.149395 2.527164 1.488303 7 C 4.281787 4.490961 5.272478 2.833025 2.527164 8 C 4.955500 4.896611 6.105512 2.438238 2.875016 9 C 4.955575 4.896467 6.105510 1.346697 2.468870 10 H 4.745740 4.937578 5.651849 1.090260 2.187606 11 H 4.745489 4.938091 5.651872 3.923210 3.499569 12 H 5.831862 5.604375 7.032188 3.393836 3.962770 13 H 5.831977 5.604174 7.032192 2.134060 3.470608 14 C 3.329505 4.245018 3.699877 3.781054 2.486881 15 H 3.238905 4.418720 3.209476 4.224612 2.775998 16 H 3.927466 4.731293 4.242349 4.664333 3.487453 17 C 3.329567 4.244516 3.699726 2.441541 1.343777 18 H 3.238871 4.418301 3.209272 3.454319 2.144474 19 H 3.927600 4.730557 4.242159 2.701956 2.137360 6 7 8 9 10 6 C 0.000000 7 C 1.473145 0.000000 8 C 2.468869 1.346698 0.000000 9 C 2.875016 2.438238 1.458304 0.000000 10 H 3.499569 3.923211 3.441876 2.129681 0.000000 11 H 2.187606 1.090260 2.129680 3.441876 5.013339 12 H 3.470608 2.134060 1.089235 2.184288 4.305636 13 H 3.962770 3.393837 2.184289 1.089235 2.493015 14 C 1.343777 2.441541 3.674680 4.218276 4.659180 15 H 2.144472 3.454318 4.602997 4.922637 4.929299 16 H 2.137360 2.701957 4.043956 4.877964 5.614474 17 C 2.486881 3.781054 4.218276 3.674680 2.637775 18 H 2.776002 4.224615 4.922640 4.603000 3.718966 19 H 3.487453 4.664332 4.877963 4.043955 2.437602 11 12 13 14 15 11 H 0.000000 12 H 2.493015 0.000000 13 H 4.305636 2.458119 0.000000 14 C 2.637776 4.573151 5.305273 0.000000 15 H 3.718967 5.563042 6.006638 1.081250 0.000000 16 H 2.437604 4.765056 5.937023 1.080207 1.799010 17 C 4.659180 5.305272 4.573151 2.942171 2.704075 18 H 4.929303 6.006642 5.563043 2.704078 2.087890 19 H 5.614474 5.937021 4.765054 4.022337 3.726905 16 17 18 19 16 H 0.000000 17 C 4.022336 0.000000 18 H 3.726908 1.081250 0.000000 19 H 5.102471 1.080208 1.799009 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5178281 0.5980445 0.5851508 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2353979666 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_IRC.chk" B after Tr= -0.000373 0.000000 -0.000495 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) = -0.122301080976E-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=6.44D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.73D-05 Max=8.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.78D-06 Max=5.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.69D-07 Max=6.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.05D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.29D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.56D-09 Max=6.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000509263 -0.000002033 0.000871481 2 8 0.000705061 0.000001226 0.000505498 3 8 -0.000000183 0.000001118 0.000124809 4 6 -0.000090845 -0.000007475 -0.000096193 5 6 -0.000192914 0.000004833 -0.000249801 6 6 -0.000193022 -0.000004957 -0.000249947 7 6 -0.000091013 0.000007439 -0.000096330 8 6 0.000021249 -0.000004675 0.000044870 9 6 0.000021312 0.000004692 0.000044940 10 1 -0.000008025 -0.000000788 -0.000009174 11 1 -0.000008048 0.000000786 -0.000009189 12 1 0.000011869 0.000001095 0.000011423 13 1 0.000011878 -0.000001092 0.000011430 14 6 -0.000291761 0.000007293 -0.000379533 15 1 -0.000031970 0.000000386 -0.000038958 16 1 -0.000024772 0.000000537 -0.000033618 17 6 -0.000291411 -0.000007436 -0.000379204 18 1 -0.000031938 -0.000000399 -0.000038927 19 1 -0.000024731 -0.000000547 -0.000033577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871481 RMS 0.000209176 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 = 0.005715862 at pt 95 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 10.01199 # 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 16 0 2.032184 -0.000167 0.733466 2 8 0 1.724009 0.000675 2.103610 3 8 0 3.158731 0.000144 -0.107836 4 6 0 -1.922592 1.416428 -0.143978 5 6 0 -0.852995 0.744065 -0.901654 6 6 0 -0.852976 -0.744213 -0.901628 7 6 0 -1.922506 -1.416578 -0.143862 8 6 0 -2.870042 -0.729229 0.521960 9 6 0 -2.870093 0.729077 0.521891 10 1 0 -1.909749 2.506583 -0.151705 11 1 0 -1.909592 -2.506732 -0.151490 12 1 0 -3.660469 -1.229130 1.080303 13 1 0 -3.660563 1.228976 1.080173 14 6 0 0.071743 -1.471096 -1.551410 15 1 0 0.875767 -1.043672 -2.134451 16 1 0 0.080682 -2.551219 -1.558468 17 6 0 0.071751 1.470951 -1.551394 18 1 0 0.875828 1.043531 -2.134364 19 1 0 0.080660 2.551074 -1.558487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.404374 0.000000 3 O 1.406022 2.636081 0.000000 4 C 4.291492 4.511508 5.275132 0.000000 5 C 3.398788 4.028051 4.156623 1.473154 0.000000 6 C 3.398718 4.028296 4.156677 2.527150 1.488279 7 C 4.291329 4.511852 5.275166 2.833007 2.527150 8 C 4.960654 4.913215 6.105304 2.438233 2.875022 9 C 4.960734 4.913062 6.105295 1.346697 2.468884 10 H 4.754593 4.956835 5.654525 1.090258 2.187606 11 H 4.754326 4.957381 5.654577 3.923189 3.499547 12 H 5.834119 5.617132 7.030240 3.393826 3.962772 13 H 5.834241 5.616917 7.030232 2.134064 3.470622 14 C 3.350764 4.272618 3.711866 3.781010 2.486818 15 H 3.263610 4.446497 3.226243 4.224320 2.775682 16 H 3.945781 4.756417 4.253020 4.664345 3.487414 17 C 3.350832 4.272087 3.711682 2.441556 1.343756 18 H 3.263574 4.446053 3.226007 3.454250 2.144314 19 H 3.945925 4.755637 4.252782 2.702087 2.137387 6 7 8 9 10 6 C 0.000000 7 C 1.473153 0.000000 8 C 2.468884 1.346697 0.000000 9 C 2.875023 2.438234 1.458306 0.000000 10 H 3.499547 3.923190 3.441870 2.129676 0.000000 11 H 2.187606 1.090257 2.129675 3.441869 5.013315 12 H 3.470621 2.134064 1.089230 2.184283 4.305626 13 H 3.962772 3.393827 2.184283 1.089230 2.493021 14 C 1.343756 2.441556 3.674688 4.218263 4.659122 15 H 2.144312 3.454249 4.602877 4.922423 4.928964 16 H 2.137387 2.702088 4.044082 4.878043 5.614459 17 C 2.486819 3.781009 4.218262 3.674688 2.637803 18 H 2.775686 4.224324 4.922427 4.602880 3.718991 19 H 3.487415 4.664344 4.878042 4.044081 2.437774 11 12 13 14 15 11 H 0.000000 12 H 2.493020 0.000000 13 H 4.305626 2.458106 0.000000 14 C 2.637804 4.573168 5.305255 0.000000 15 H 3.718992 5.562955 6.006415 1.081241 0.000000 16 H 2.437777 4.765211 5.937105 1.080183 1.799060 17 C 4.659121 5.305255 4.573168 2.942047 2.703650 18 H 4.928968 6.006419 5.562956 2.703653 2.087203 19 H 5.614459 5.937104 4.765209 4.022187 3.726409 16 17 18 19 16 H 0.000000 17 C 4.022186 0.000000 18 H 3.726412 1.081241 0.000000 19 H 5.102293 1.080184 1.799059 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5094356 0.5962883 0.5822143 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9545854995 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_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) = -0.123221366065E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.69D-05 Max=8.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.76D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.65D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 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 16 0.000492778 -0.000002177 0.000843082 2 8 0.000688047 0.000001310 0.000484936 3 8 -0.000006461 0.000001169 0.000118691 4 6 -0.000088081 -0.000007283 -0.000093326 5 6 -0.000186112 0.000004742 -0.000239773 6 6 -0.000186219 -0.000004862 -0.000239919 7 6 -0.000088247 0.000007249 -0.000093464 8 6 0.000019249 -0.000004525 0.000040223 9 6 0.000019310 0.000004536 0.000040290 10 1 -0.000007757 -0.000000768 -0.000008859 11 1 -0.000007781 0.000000765 -0.000008878 12 1 0.000011315 0.000001066 0.000010574 13 1 0.000011324 -0.000001063 0.000010581 14 6 -0.000281123 0.000007073 -0.000363005 15 1 -0.000030945 0.000000315 -0.000037214 16 1 -0.000023838 0.000000510 -0.000032074 17 6 -0.000280758 -0.000007207 -0.000362654 18 1 -0.000030912 -0.000000330 -0.000037182 19 1 -0.000023791 -0.000000520 -0.000032030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843082 RMS 0.000202083 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 = 0.005960107 at pt 95 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 10.25621 # 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 16 0 2.037483 -0.000193 0.742526 2 8 0 1.738921 0.000706 2.114839 3 8 0 3.158902 0.000170 -0.105611 4 6 0 -1.925069 1.416418 -0.146759 5 6 0 -0.858425 0.744052 -0.908596 6 6 0 -0.858409 -0.744203 -0.908574 7 6 0 -1.924989 -1.416569 -0.146647 8 6 0 -2.869680 -0.729230 0.523214 9 6 0 -2.869729 0.729078 0.523147 10 1 0 -1.912432 2.506570 -0.154795 11 1 0 -1.912284 -2.506721 -0.154588 12 1 0 -3.657823 -1.229122 1.084774 13 1 0 -3.657914 1.228971 1.084646 14 6 0 0.063695 -1.471038 -1.562074 15 1 0 0.865855 -1.043348 -2.147467 16 1 0 0.072530 -2.551136 -1.569543 17 6 0 0.063713 1.470888 -1.562047 18 1 0 0.865928 1.043203 -2.147369 19 1 0 0.072525 2.550986 -1.569544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.404416 0.000000 3 O 1.406028 2.635667 0.000000 4 C 4.301097 4.532537 5.277709 0.000000 5 C 3.415609 4.054619 4.163779 1.473161 0.000000 6 C 3.415534 4.054879 4.163848 2.527135 1.488255 7 C 4.300922 4.532904 5.277762 2.832987 2.527135 8 C 4.965868 4.930039 6.105018 2.438228 2.875029 9 C 4.965953 4.929875 6.105000 1.346696 2.468898 10 H 4.763494 4.976241 5.657109 1.090255 2.187606 11 H 4.763208 4.976825 5.657192 3.923168 3.499524 12 H 5.836429 5.630129 7.028222 3.393816 3.962773 13 H 5.836560 5.629899 7.028203 2.134068 3.470634 14 C 3.372002 4.300244 3.723713 3.780966 2.486757 15 H 3.288304 4.474321 3.242865 4.224043 2.775381 16 H 3.964090 4.781571 4.263561 4.664354 3.487375 17 C 3.372076 4.299680 3.723494 2.441570 1.343736 18 H 3.288268 4.473850 3.242595 3.454185 2.144164 19 H 3.964245 4.780741 4.263272 2.702212 2.137412 6 7 8 9 10 6 C 0.000000 7 C 1.473161 0.000000 8 C 2.468898 1.346697 0.000000 9 C 2.875029 2.438229 1.458308 0.000000 10 H 3.499525 3.923168 3.441863 2.129672 0.000000 11 H 2.187606 1.090255 2.129671 3.441863 5.013291 12 H 3.470634 2.134068 1.089224 2.184277 4.305615 13 H 3.962773 3.393817 2.184277 1.089224 2.493027 14 C 1.343736 2.441570 3.674697 4.218250 4.659064 15 H 2.144162 3.454184 4.602764 4.922221 4.928645 16 H 2.137413 2.702213 4.044203 4.878118 5.614443 17 C 2.486757 3.780966 4.218249 3.674697 2.637830 18 H 2.775386 4.224048 4.922225 4.602766 3.719016 19 H 3.487376 4.664354 4.878117 4.044201 2.437938 11 12 13 14 15 11 H 0.000000 12 H 2.493026 0.000000 13 H 4.305615 2.458093 0.000000 14 C 2.637831 4.573185 5.305238 0.000000 15 H 3.719016 5.562873 6.006203 1.081233 0.000000 16 H 2.437941 4.765359 5.937182 1.080160 1.799106 17 C 4.659064 5.305237 4.573185 2.941925 2.703244 18 H 4.928650 6.006207 5.562875 2.703248 2.086551 19 H 5.614443 5.937181 4.765357 4.022041 3.725937 16 17 18 19 16 H 0.000000 17 C 4.022040 0.000000 18 H 3.725940 1.081233 0.000000 19 H 5.102122 1.080161 1.799106 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5012255 0.5945091 0.5792893 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6760225659 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_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) = -0.124108733133E-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=6.46D-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=5.60D-07 Max=6.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 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 16 0.000476177 -0.000002325 0.000814964 2 8 0.000670950 0.000001393 0.000464490 3 8 -0.000012728 0.000001227 0.000112771 4 6 -0.000085370 -0.000007106 -0.000090516 5 6 -0.000179333 0.000004678 -0.000229922 6 6 -0.000179443 -0.000004798 -0.000230076 7 6 -0.000085536 0.000007072 -0.000090654 8 6 0.000017391 -0.000004423 0.000035832 9 6 0.000017453 0.000004431 0.000035904 10 1 -0.000007500 -0.000000749 -0.000008555 11 1 -0.000007525 0.000000747 -0.000008576 12 1 0.000010782 0.000001037 0.000009767 13 1 0.000010792 -0.000001034 0.000009773 14 6 -0.000270496 0.000006871 -0.000346770 15 1 -0.000029895 0.000000255 -0.000035491 16 1 -0.000022900 0.000000489 -0.000030568 17 6 -0.000270110 -0.000006999 -0.000346395 18 1 -0.000029859 -0.000000269 -0.000035455 19 1 -0.000022850 -0.000000498 -0.000030520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000814964 RMS 0.000195054 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 = 0.006241067 at pt 95 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 10.50043 # 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 16 0 2.042785 -0.000221 0.751603 2 8 0 1.754005 0.000739 2.126053 3 8 0 3.158948 0.000199 -0.103454 4 6 0 -1.927562 1.416408 -0.149558 5 6 0 -0.863855 0.744038 -0.915502 6 6 0 -0.863843 -0.744192 -0.915484 7 6 0 -1.927487 -1.416560 -0.149450 8 6 0 -2.869356 -0.729230 0.524383 9 6 0 -2.869402 0.729079 0.524318 10 1 0 -1.915127 2.506558 -0.157894 11 1 0 -1.914987 -2.506709 -0.157695 12 1 0 -3.655231 -1.229115 1.089107 13 1 0 -3.655319 1.228966 1.088982 14 6 0 0.055666 -1.470980 -1.572644 15 1 0 0.855954 -1.043039 -2.160397 16 1 0 0.064406 -2.551054 -1.580494 17 6 0 0.055695 1.470826 -1.572605 18 1 0 0.856039 1.042888 -2.160285 19 1 0 0.064419 2.550901 -1.580477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.404460 0.000000 3 O 1.406038 2.635255 0.000000 4 C 4.310752 4.553730 5.280186 0.000000 5 C 3.432450 4.081266 4.170810 1.473168 0.000000 6 C 3.432369 4.081543 4.170894 2.527119 1.488230 7 C 4.310565 4.554122 5.280260 2.832968 2.527119 8 C 4.971138 4.947086 6.104645 2.438223 2.875034 9 C 4.971229 4.946911 6.104619 1.346696 2.468911 10 H 4.772441 4.995805 5.659597 1.090253 2.187606 11 H 4.772135 4.996429 5.659713 3.923146 3.499501 12 H 5.838791 5.643370 7.026127 3.393807 3.962773 13 H 5.838931 5.643123 7.026095 2.134071 3.470646 14 C 3.393214 4.327894 3.735405 3.780923 2.486697 15 H 3.312973 4.502180 3.259317 4.223780 2.775095 16 H 3.982388 4.806754 4.273960 4.664362 3.487336 17 C 3.393294 4.327294 3.735147 2.441584 1.343718 18 H 3.312935 4.501679 3.259010 3.454124 2.144022 19 H 3.982556 4.805870 4.273615 2.702331 2.137437 6 7 8 9 10 6 C 0.000000 7 C 1.473168 0.000000 8 C 2.468911 1.346696 0.000000 9 C 2.875034 2.438224 1.458309 0.000000 10 H 3.499502 3.923147 3.441857 2.129668 0.000000 11 H 2.187605 1.090252 2.129667 3.441856 5.013267 12 H 3.470646 2.134072 1.089219 2.184271 4.305604 13 H 3.962774 3.393807 2.184272 1.089219 2.493033 14 C 1.343718 2.441585 3.674706 4.218238 4.659008 15 H 2.144019 3.454123 4.602657 4.922029 4.928341 16 H 2.137437 2.702332 4.044318 4.878190 5.614426 17 C 2.486697 3.780923 4.218237 3.674706 2.637857 18 H 2.775100 4.223785 4.922033 4.602660 3.719040 19 H 3.487337 4.664362 4.878189 4.044317 2.438095 11 12 13 14 15 11 H 0.000000 12 H 2.493032 0.000000 13 H 4.305604 2.458081 0.000000 14 C 2.637857 4.573202 5.305221 0.000000 15 H 3.719040 5.562795 6.006002 1.081225 0.000000 16 H 2.438098 4.765500 5.937256 1.080138 1.799151 17 C 4.659007 5.305221 4.573201 2.941806 2.702856 18 H 4.928346 6.006006 5.562797 2.702860 2.085927 19 H 5.614426 5.937255 4.765498 4.021898 3.725485 16 17 18 19 16 H 0.000000 17 C 4.021897 0.000000 18 H 3.725488 1.081225 0.000000 19 H 5.101955 1.080139 1.799150 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4931978 0.5927077 0.5763766 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.3997808694 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_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) = -0.124963422505E-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=6.47D-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=8.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=5.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.56D-07 Max=6.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 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 16 0.000459430 -0.000002481 0.000786961 2 8 0.000653663 0.000001483 0.000444059 3 8 -0.000019028 0.000001285 0.000106967 4 6 -0.000082664 -0.000006929 -0.000087726 5 6 -0.000172553 0.000004576 -0.000220159 6 6 -0.000172666 -0.000004699 -0.000220319 7 6 -0.000082837 0.000006896 -0.000087876 8 6 0.000015615 -0.000004304 0.000031664 9 6 0.000015671 0.000004311 0.000031731 10 1 -0.000007248 -0.000000729 -0.000008267 11 1 -0.000007275 0.000000729 -0.000008290 12 1 0.000010264 0.000001011 0.000008987 13 1 0.000010273 -0.000001006 0.000008994 14 6 -0.000259795 0.000006663 -0.000330728 15 1 -0.000028812 0.000000203 -0.000033779 16 1 -0.000021971 0.000000469 -0.000029105 17 6 -0.000259380 -0.000006781 -0.000330320 18 1 -0.000028773 -0.000000218 -0.000033745 19 1 -0.000021914 -0.000000477 -0.000029049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000786961 RMS 0.000188047 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 = 0.006551017 at pt 143 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 10.74465 # 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 16 0 2.048089 -0.000252 0.760700 2 8 0 1.769265 0.000777 2.137251 3 8 0 3.158861 0.000231 -0.101369 4 6 0 -1.930071 1.416397 -0.152378 5 6 0 -0.869283 0.744024 -0.922369 6 6 0 -0.869276 -0.744181 -0.922356 7 6 0 -1.930001 -1.416551 -0.152276 8 6 0 -2.869070 -0.729231 0.525465 9 6 0 -2.869114 0.729080 0.525402 10 1 0 -1.917835 2.506545 -0.161006 11 1 0 -1.917705 -2.506698 -0.160815 12 1 0 -3.652697 -1.229108 1.093302 13 1 0 -3.652781 1.228960 1.093180 14 6 0 0.047660 -1.470924 -1.583117 15 1 0 0.846072 -1.042743 -2.173230 16 1 0 0.056312 -2.550975 -1.591323 17 6 0 0.047702 1.470765 -1.583063 18 1 0 0.846171 1.042587 -2.173102 19 1 0 0.056345 2.550817 -1.591284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.404506 0.000000 3 O 1.406050 2.634843 0.000000 4 C 4.320459 4.575093 5.282552 0.000000 5 C 3.449308 4.107995 4.177703 1.473175 0.000000 6 C 3.449221 4.108291 4.177805 2.527103 1.488204 7 C 4.320258 4.575513 5.282649 2.832949 2.527103 8 C 4.976464 4.964365 6.104177 2.438218 2.875039 9 C 4.976562 4.964176 6.104141 1.346697 2.468924 10 H 4.781436 5.015533 5.661979 1.090250 2.187605 11 H 4.781107 5.016202 5.662133 3.923124 3.499478 12 H 5.841204 5.656864 7.023947 3.393797 3.962773 13 H 5.841355 5.656599 7.023901 2.134075 3.470658 14 C 3.414392 4.355567 3.746924 3.780881 2.486637 15 H 3.337600 4.530062 3.275575 4.223527 2.774820 16 H 4.000672 4.831967 4.284206 4.664368 3.487297 17 C 3.414478 4.354926 3.746624 2.441599 1.343701 18 H 3.337561 4.529527 3.275227 3.454067 2.143888 19 H 4.000853 4.831022 4.283799 2.702445 2.137461 6 7 8 9 10 6 C 0.000000 7 C 1.473175 0.000000 8 C 2.468924 1.346697 0.000000 9 C 2.875039 2.438219 1.458310 0.000000 10 H 3.499478 3.923125 3.441850 2.129664 0.000000 11 H 2.187605 1.090250 2.129663 3.441850 5.013243 12 H 3.470657 2.134076 1.089214 2.184265 4.305594 13 H 3.962773 3.393798 2.184265 1.089214 2.493039 14 C 1.343701 2.441599 3.674716 4.218227 4.658952 15 H 2.143885 3.454065 4.602556 4.921846 4.928049 16 H 2.137461 2.702446 4.044429 4.878258 5.614408 17 C 2.486637 3.780881 4.218226 3.674716 2.637883 18 H 2.774826 4.223533 4.921850 4.602559 3.719063 19 H 3.487298 4.664368 4.878257 4.044427 2.438246 11 12 13 14 15 11 H 0.000000 12 H 2.493039 0.000000 13 H 4.305594 2.458068 0.000000 14 C 2.637883 4.573219 5.305206 0.000000 15 H 3.719064 5.562722 6.005809 1.081218 0.000000 16 H 2.438249 4.765636 5.937326 1.080117 1.799194 17 C 4.658951 5.305205 4.573218 2.941689 2.702483 18 H 4.928055 6.005814 5.562724 2.702487 2.085330 19 H 5.614408 5.937325 4.765634 4.021759 3.725051 16 17 18 19 16 H 0.000000 17 C 4.021758 0.000000 18 H 3.725055 1.081219 0.000000 19 H 5.101793 1.080118 1.799193 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4853527 0.5908846 0.5734770 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1259336454 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_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) = -0.125785508554E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-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=3.69D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=6.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.96D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.30D-09 Max=6.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000442522 -0.000002644 0.000758949 2 8 0.000636122 0.000001576 0.000423561 3 8 -0.000025389 0.000001348 0.000101248 4 6 -0.000079977 -0.000006748 -0.000084956 5 6 -0.000165707 0.000004485 -0.000210427 6 6 -0.000165827 -0.000004605 -0.000210606 7 6 -0.000080157 0.000006717 -0.000085111 8 6 0.000013889 -0.000004197 0.000027665 9 6 0.000013949 0.000004201 0.000027738 10 1 -0.000006998 -0.000000712 -0.000007978 11 1 -0.000007024 0.000000710 -0.000007999 12 1 0.000009751 0.000000982 0.000008235 13 1 0.000009760 -0.000000979 0.000008242 14 6 -0.000249001 0.000006455 -0.000314812 15 1 -0.000027700 0.000000157 -0.000032083 16 1 -0.000021026 0.000000452 -0.000027649 17 6 -0.000248560 -0.000006568 -0.000314381 18 1 -0.000027658 -0.000000170 -0.000032043 19 1 -0.000020969 -0.000000459 -0.000027593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000758949 RMS 0.000181036 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 = 0.006902131 at pt 143 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 10.98887 # 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 16 0 2.053392 -0.000286 0.769816 2 8 0 1.784711 0.000818 2.148432 3 8 0 3.158628 0.000266 -0.099364 4 6 0 -1.932598 1.416387 -0.155221 5 6 0 -0.874707 0.744009 -0.929196 6 6 0 -0.874705 -0.744169 -0.929189 7 6 0 -1.932533 -1.416542 -0.155124 8 6 0 -2.868824 -0.729231 0.526459 9 6 0 -2.868866 0.729080 0.526397 10 1 0 -1.920559 2.506532 -0.164134 11 1 0 -1.920438 -2.506686 -0.163952 12 1 0 -3.650222 -1.229101 1.097356 13 1 0 -3.650304 1.228955 1.097236 14 6 0 0.039682 -1.470868 -1.593488 15 1 0 0.836219 -1.042458 -2.185952 16 1 0 0.048254 -2.550898 -1.602027 17 6 0 0.039739 1.470705 -1.593419 18 1 0 0.836334 1.042297 -2.185807 19 1 0 0.048309 2.550736 -1.601964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.404555 0.000000 3 O 1.406065 2.634432 0.000000 4 C 4.330216 4.596634 5.284798 0.000000 5 C 3.466177 4.134808 4.184443 1.473181 0.000000 6 C 3.466083 4.135124 4.184563 2.527086 1.488178 7 C 4.329999 4.597085 5.284919 2.832929 2.527086 8 C 4.981847 4.981884 6.103605 2.438213 2.875043 9 C 4.981953 4.981681 6.103559 1.346697 2.468936 10 H 4.790479 5.035434 5.664248 1.090248 2.187605 11 H 4.790124 5.036152 5.664441 3.923102 3.499453 12 H 5.843671 5.670623 7.021675 3.393787 3.962772 13 H 5.843833 5.670337 7.021615 2.134079 3.470668 14 C 3.435527 4.383259 3.758253 3.780839 2.486579 15 H 3.362171 4.557955 3.291611 4.223285 2.774558 16 H 4.018935 4.857209 4.294282 4.664373 3.487258 17 C 3.435622 4.382574 3.757906 2.441613 1.343685 18 H 3.362130 4.557382 3.291219 3.454013 2.143760 19 H 4.019131 4.856197 4.293808 2.702555 2.137483 6 7 8 9 10 6 C 0.000000 7 C 1.473181 0.000000 8 C 2.468936 1.346697 0.000000 9 C 2.875043 2.438214 1.458311 0.000000 10 H 3.499454 3.923103 3.441844 2.129661 0.000000 11 H 2.187605 1.090247 2.129660 3.441843 5.013219 12 H 3.470668 2.134079 1.089209 2.184258 4.305583 13 H 3.962772 3.393788 2.184259 1.089209 2.493045 14 C 1.343685 2.441614 3.674726 4.218216 4.658896 15 H 2.143757 3.454011 4.602460 4.921671 4.927769 16 H 2.137483 2.702556 4.044536 4.878324 5.614389 17 C 2.486579 3.780839 4.218215 3.674726 2.637909 18 H 2.774564 4.223291 4.921676 4.602463 3.719087 19 H 3.487259 4.664373 4.878322 4.044534 2.438391 11 12 13 14 15 11 H 0.000000 12 H 2.493045 0.000000 13 H 4.305583 2.458056 0.000000 14 C 2.637909 4.573236 5.305190 0.000000 15 H 3.719088 5.562653 6.005625 1.081212 0.000000 16 H 2.438394 4.765768 5.937394 1.080098 1.799236 17 C 4.658896 5.305189 4.573235 2.941573 2.702122 18 H 4.927776 6.005630 5.562655 2.702128 2.084755 19 H 5.614389 5.937392 4.765765 4.021622 3.724633 16 17 18 19 16 H 0.000000 17 C 4.021621 0.000000 18 H 3.724636 1.081213 0.000000 19 H 5.101634 1.080099 1.799235 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4776913 0.5890403 0.5705914 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8545559352 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_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) = -0.126574960117E-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=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.67D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.47D-07 Max=6.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.82D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.21D-09 Max=6.37D-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 16 0.000425478 -0.000002810 0.000730869 2 8 0.000618275 0.000001670 0.000402942 3 8 -0.000031822 0.000001413 0.000095578 4 6 -0.000077276 -0.000006566 -0.000082167 5 6 -0.000158795 0.000004383 -0.000200704 6 6 -0.000158920 -0.000004501 -0.000200898 7 6 -0.000077465 0.000006534 -0.000082329 8 6 0.000012183 -0.000004088 0.000023816 9 6 0.000012245 0.000004091 0.000023891 10 1 -0.000006749 -0.000000693 -0.000007692 11 1 -0.000006775 0.000000690 -0.000007713 12 1 0.000009238 0.000000953 0.000007501 13 1 0.000009247 -0.000000952 0.000007510 14 6 -0.000238079 0.000006239 -0.000298972 15 1 -0.000026557 0.000000115 -0.000030393 16 1 -0.000020075 0.000000435 -0.000026212 17 6 -0.000237620 -0.000006345 -0.000298519 18 1 -0.000026512 -0.000000126 -0.000030351 19 1 -0.000020019 -0.000000442 -0.000026156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000730869 RMS 0.000174006 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 = 0.007299504 at pt 143 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 11.23309 # 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 16 0 2.058693 -0.000325 0.778953 2 8 0 1.800353 0.000863 2.159596 3 8 0 3.158236 0.000304 -0.097444 4 6 0 -1.935142 1.416377 -0.158087 5 6 0 -0.880124 0.743994 -0.935981 6 6 0 -0.880128 -0.744157 -0.935980 7 6 0 -1.935084 -1.416533 -0.157996 8 6 0 -2.868623 -0.729231 0.527361 9 6 0 -2.868662 0.729081 0.527302 10 1 0 -1.923299 2.506519 -0.167279 11 1 0 -1.923189 -2.506675 -0.167107 12 1 0 -3.647813 -1.229094 1.101264 13 1 0 -3.647891 1.228950 1.101148 14 6 0 0.031738 -1.470813 -1.603753 15 1 0 0.826407 -1.042184 -2.198553 16 1 0 0.040237 -2.550822 -1.612603 17 6 0 0.031810 1.470645 -1.603667 18 1 0 0.826538 1.042017 -2.198389 19 1 0 0.040314 2.550656 -1.612514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.404606 0.000000 3 O 1.406082 2.634023 0.000000 4 C 4.340023 4.618361 5.286912 0.000000 5 C 3.483053 4.161707 4.191011 1.473187 0.000000 6 C 3.482951 4.162046 4.191151 2.527069 1.488152 7 C 4.339789 4.618845 5.287060 2.832910 2.527069 8 C 4.987288 4.999656 6.102920 2.438208 2.875046 9 C 4.987403 4.999438 6.102862 1.346698 2.468948 10 H 4.799571 5.055516 5.666391 1.090246 2.187604 11 H 4.799188 5.056289 5.666628 3.923080 3.499429 12 H 5.846193 5.684661 7.019304 3.393777 3.962770 13 H 5.846369 5.684353 7.019228 2.134083 3.470679 14 C 3.456612 4.410966 3.769369 3.780798 2.486521 15 H 3.386670 4.585845 3.307395 4.223053 2.774305 16 H 4.037170 4.882478 4.304169 4.664376 3.487219 17 C 3.456715 4.410232 3.768972 2.441628 1.343670 18 H 3.386627 4.585231 3.306955 3.453962 2.143639 19 H 4.037384 4.881393 4.303623 2.702661 2.137505 6 7 8 9 10 6 C 0.000000 7 C 1.473187 0.000000 8 C 2.468948 1.346698 0.000000 9 C 2.875047 2.438209 1.458311 0.000000 10 H 3.499430 3.923081 3.441837 2.129658 0.000000 11 H 2.187604 1.090245 2.129657 3.441837 5.013195 12 H 3.470678 2.134083 1.089204 2.184252 4.305573 13 H 3.962771 3.393778 2.184253 1.089204 2.493052 14 C 1.343670 2.441628 3.674737 4.218205 4.658842 15 H 2.143635 3.453960 4.602368 4.921504 4.927500 16 H 2.137505 2.702662 4.044639 4.878386 5.614369 17 C 2.486521 3.780798 4.218204 3.674736 2.637934 18 H 2.774311 4.223059 4.921509 4.602372 3.719110 19 H 3.487220 4.664376 4.878385 4.044638 2.438530 11 12 13 14 15 11 H 0.000000 12 H 2.493052 0.000000 13 H 4.305573 2.458044 0.000000 14 C 2.637935 4.573253 5.305175 0.000000 15 H 3.719111 5.562587 6.005449 1.081207 0.000000 16 H 2.438534 4.765895 5.937458 1.080079 1.799276 17 C 4.658841 5.305174 4.573252 2.941459 2.701774 18 H 4.927506 6.005454 5.562590 2.701780 2.084201 19 H 5.614369 5.937456 4.765892 4.021488 3.724228 16 17 18 19 16 H 0.000000 17 C 4.021486 0.000000 18 H 3.724233 1.081208 0.000000 19 H 5.101478 1.080080 1.799274 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4702147 0.5871752 0.5677204 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5857273043 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_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) = -0.127331693245E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.65D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.43D-07 Max=5.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.63D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.08D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000408355 -0.000002990 0.000702695 2 8 0.000600097 0.000001776 0.000382175 3 8 -0.000038344 0.000001482 0.000089943 4 6 -0.000074544 -0.000006373 -0.000079317 5 6 -0.000151819 0.000004265 -0.000190998 6 6 -0.000151947 -0.000004386 -0.000191191 7 6 -0.000074728 0.000006342 -0.000079485 8 6 0.000010458 -0.000003969 0.000020075 9 6 0.000010518 0.000003966 0.000020155 10 1 -0.000006504 -0.000000673 -0.000007412 11 1 -0.000006532 0.000000672 -0.000007436 12 1 0.000008721 0.000000926 0.000006788 13 1 0.000008730 -0.000000923 0.000006794 14 6 -0.000227020 0.000006017 -0.000283172 15 1 -0.000025383 0.000000077 -0.000028712 16 1 -0.000019131 0.000000418 -0.000024807 17 6 -0.000226527 -0.000006114 -0.000282685 18 1 -0.000025337 -0.000000089 -0.000028669 19 1 -0.000019065 -0.000000425 -0.000024741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702695 RMS 0.000166951 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 = 0.007751212 at pt 143 Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 11.47731 # 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 16 0 2.063990 -0.000367 0.788111 2 8 0 1.816200 0.000914 2.170741 3 8 0 3.157672 0.000345 -0.095619 4 6 0 -1.937706 1.416366 -0.160979 5 6 0 -0.885532 0.743979 -0.942721 6 6 0 -0.885541 -0.744146 -0.942726 7 6 0 -1.937654 -1.416524 -0.160894 8 6 0 -2.868470 -0.729231 0.528168 9 6 0 -2.868506 0.729081 0.528112 10 1 0 -1.926057 2.506507 -0.170443 11 1 0 -1.925958 -2.506664 -0.170282 12 1 0 -3.645477 -1.229087 1.105019 13 1 0 -3.645551 1.228944 1.104906 14 6 0 0.023835 -1.470759 -1.613905 15 1 0 0.816646 -1.041919 -2.211018 16 1 0 0.032264 -2.550748 -1.623049 17 6 0 0.023923 1.470587 -1.613799 18 1 0 0.816796 1.041747 -2.210833 19 1 0 0.032368 2.550577 -1.622930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.404659 0.000000 3 O 1.406101 2.633616 0.000000 4 C 4.349882 4.640284 5.288881 0.000000 5 C 3.499930 4.188693 4.197388 1.473193 0.000000 6 C 3.499820 4.189057 4.197550 2.527052 1.488125 7 C 4.349628 4.640805 5.289057 2.832891 2.527052 8 C 4.992792 5.017698 6.102112 2.438202 2.875049 9 C 4.992916 5.017463 6.102042 1.346698 2.468959 10 H 4.808713 5.075788 5.668398 1.090244 2.187604 11 H 4.808297 5.076621 5.668682 3.923059 3.499404 12 H 5.848777 5.698998 7.016827 3.393767 3.962768 13 H 5.848968 5.698666 7.016734 2.134087 3.470688 14 C 3.477638 4.438687 3.780248 3.780758 2.486464 15 H 3.411081 4.613721 3.322894 4.222829 2.774062 16 H 4.055372 4.907774 4.313849 4.664379 3.487180 17 C 3.477751 4.437898 3.779796 2.441642 1.343656 18 H 3.411035 4.613061 3.322400 3.453914 2.143523 19 H 4.055604 4.906606 4.313222 2.702763 2.137527 6 7 8 9 10 6 C 0.000000 7 C 1.473192 0.000000 8 C 2.468959 1.346699 0.000000 9 C 2.875050 2.438203 1.458311 0.000000 10 H 3.499405 3.923060 3.441830 2.129656 0.000000 11 H 2.187603 1.090243 2.129655 3.441830 5.013170 12 H 3.470688 2.134087 1.089199 2.184245 4.305563 13 H 3.962769 3.393769 2.184246 1.089199 2.493059 14 C 1.343656 2.441643 3.674747 4.218195 4.658788 15 H 2.143520 3.453912 4.602282 4.921344 4.927240 16 H 2.137526 2.702765 4.044740 4.878447 5.614349 17 C 2.486464 3.780758 4.218194 3.674746 2.637959 18 H 2.774069 4.222836 4.921348 4.602285 3.719134 19 H 3.487181 4.664379 4.878445 4.044738 2.438666 11 12 13 14 15 11 H 0.000000 12 H 2.493058 0.000000 13 H 4.305563 2.458031 0.000000 14 C 2.637961 4.573270 5.305160 0.000000 15 H 3.719134 5.562525 6.005279 1.081203 0.000000 16 H 2.438669 4.766017 5.937520 1.080061 1.799314 17 C 4.658787 5.305159 4.573269 2.941346 2.701437 18 H 4.927247 6.005284 5.562527 2.701444 2.083665 19 H 5.614349 5.937518 4.766015 4.021356 3.723838 16 17 18 19 16 H 0.000000 17 C 4.021354 0.000000 18 H 3.723842 1.081203 0.000000 19 H 5.101326 1.080062 1.799313 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4629251 0.5852895 0.5648649 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3195349066 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_IRC.chk" B after Tr= -0.000377 0.000000 -0.000483 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) = -0.128055612508E-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=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.48D-05 Max=8.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.63D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.38D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.48D-08 Max=2.69D-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 16 0.000391174 -0.000003173 0.000674395 2 8 0.000581608 0.000001882 0.000361249 3 8 -0.000044928 0.000001553 0.000084385 4 6 -0.000071810 -0.000006174 -0.000076465 5 6 -0.000144748 0.000004147 -0.000181249 6 6 -0.000144883 -0.000004269 -0.000181463 7 6 -0.000072005 0.000006144 -0.000076642 8 6 0.000008720 -0.000003854 0.000016462 9 6 0.000008781 0.000003850 0.000016544 10 1 -0.000006254 -0.000000653 -0.000007125 11 1 -0.000006283 0.000000651 -0.000007149 12 1 0.000008194 0.000000895 0.000006090 13 1 0.000008203 -0.000000894 0.000006098 14 6 -0.000215853 0.000005781 -0.000267443 15 1 -0.000024183 0.000000042 -0.000027041 16 1 -0.000018168 0.000000402 -0.000023397 17 6 -0.000215332 -0.000005870 -0.000266926 18 1 -0.000024132 -0.000000052 -0.000026994 19 1 -0.000018101 -0.000000407 -0.000023330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674395 RMS 0.000159876 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 = 0.008268551 at pt 143 Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 11.72153 # 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 16 0 2.069282 -0.000415 0.797293 2 8 0 1.832266 0.000970 2.181865 3 8 0 3.156919 0.000391 -0.093899 4 6 0 -1.940291 1.416356 -0.163897 5 6 0 -0.890926 0.743964 -0.949412 6 6 0 -0.890942 -0.744134 -0.949424 7 6 0 -1.940246 -1.416515 -0.163819 8 6 0 -2.868370 -0.729230 0.528874 9 6 0 -2.868404 0.729081 0.528821 10 1 0 -1.928835 2.506494 -0.173629 11 1 0 -1.928748 -2.506652 -0.173479 12 1 0 -3.643222 -1.229080 1.108614 13 1 0 -3.643292 1.228939 1.108504 14 6 0 0.015978 -1.470706 -1.623936 15 1 0 0.806948 -1.041663 -2.223335 16 1 0 0.024344 -2.550676 -1.633356 17 6 0 0.016085 1.470529 -1.623809 18 1 0 0.807119 1.041485 -2.223125 19 1 0 0.024477 2.550501 -1.633206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.404713 0.000000 3 O 1.406122 2.633213 0.000000 4 C 4.359793 4.662413 5.290690 0.000000 5 C 3.516803 4.215769 4.203552 1.473198 0.000000 6 C 3.516684 4.216161 4.203739 2.527034 1.488098 7 C 4.359517 4.662976 5.290898 2.832872 2.527034 8 C 4.998363 5.036025 6.101172 2.438197 2.875051 9 C 4.998498 5.035771 6.101088 1.346699 2.468970 10 H 4.817905 5.096261 5.670255 1.090241 2.187603 11 H 4.817454 5.097160 5.670591 3.923037 3.499379 12 H 5.851430 5.713655 7.014239 3.393758 3.962765 13 H 5.851637 5.713295 7.014126 2.134090 3.470697 14 C 3.498595 4.466414 3.790864 3.780718 2.486407 15 H 3.435386 4.641567 3.338073 4.222613 2.773828 16 H 4.073532 4.933092 4.323297 4.664381 3.487141 17 C 3.498717 4.465564 3.790351 2.441656 1.343643 18 H 3.435336 4.640855 3.337520 3.453869 2.143413 19 H 4.073784 4.931832 4.322582 2.702862 2.137548 6 7 8 9 10 6 C 0.000000 7 C 1.473198 0.000000 8 C 2.468970 1.346699 0.000000 9 C 2.875052 2.438198 1.458311 0.000000 10 H 3.499380 3.923038 3.441824 2.129653 0.000000 11 H 2.187602 1.090240 2.129652 3.441823 5.013146 12 H 3.470697 2.134091 1.089193 2.184238 4.305553 13 H 3.962766 3.393759 2.184239 1.089193 2.493066 14 C 1.343643 2.441657 3.674758 4.218185 4.658734 15 H 2.143409 3.453867 4.602199 4.921190 4.926989 16 H 2.137547 2.702864 4.044837 4.878505 5.614328 17 C 2.486408 3.780718 4.218183 3.674757 2.637984 18 H 2.773835 4.222621 4.921195 4.602203 3.719157 19 H 3.487143 4.664381 4.878503 4.044835 2.438796 11 12 13 14 15 11 H 0.000000 12 H 2.493065 0.000000 13 H 4.305553 2.458019 0.000000 14 C 2.637985 4.573287 5.305145 0.000000 15 H 3.719158 5.562465 6.005116 1.081199 0.000000 16 H 2.438800 4.766136 5.937579 1.080044 1.799351 17 C 4.658734 5.305144 4.573286 2.941235 2.701111 18 H 4.926997 6.005122 5.562468 2.701118 2.083148 19 H 5.614328 5.937577 4.766133 4.021226 3.723460 16 17 18 19 16 H 0.000000 17 C 4.021225 0.000000 18 H 3.723465 1.081200 0.000000 19 H 5.101177 1.080045 1.799350 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4558248 0.5833835 0.5620255 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0560694118 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_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) = -0.128746657250E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-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=8.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.61D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.34D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.47D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.50D-09 Max=5.87D-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 16 0.000374010 -0.000003358 0.000646007 2 8 0.000562814 0.000001990 0.000340165 3 8 -0.000051556 0.000001627 0.000078918 4 6 -0.000069063 -0.000005963 -0.000073583 5 6 -0.000137611 0.000004018 -0.000171492 6 6 -0.000137757 -0.000004140 -0.000171729 7 6 -0.000069266 0.000005934 -0.000073766 8 6 0.000006945 -0.000003730 0.000012962 9 6 0.000007010 0.000003721 0.000013050 10 1 -0.000006006 -0.000000631 -0.000006837 11 1 -0.000006035 0.000000629 -0.000006862 12 1 0.000007659 0.000000863 0.000005411 13 1 0.000007666 -0.000000863 0.000005419 14 6 -0.000204581 0.000005531 -0.000251781 15 1 -0.000022958 0.000000010 -0.000025382 16 1 -0.000017200 0.000000385 -0.000022000 17 6 -0.000204036 -0.000005614 -0.000251241 18 1 -0.000022903 -0.000000019 -0.000025331 19 1 -0.000017132 -0.000000389 -0.000021931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646007 RMS 0.000152792 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 = 0.008861969 at pt 143 Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 11.96574 # 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 16 0 2.074567 -0.000467 0.806499 2 8 0 1.848562 0.001033 2.192967 3 8 0 3.155960 0.000441 -0.092294 4 6 0 -1.942899 1.416346 -0.166842 5 6 0 -0.896303 0.743949 -0.956048 6 6 0 -0.896327 -0.744122 -0.956069 7 6 0 -1.942862 -1.416507 -0.166772 8 6 0 -2.868331 -0.729230 0.529474 9 6 0 -2.868361 0.729081 0.529424 10 1 0 -1.931634 2.506481 -0.176837 11 1 0 -1.931560 -2.506641 -0.176700 12 1 0 -3.641059 -1.229073 1.112037 13 1 0 -3.641125 1.228933 1.111931 14 6 0 0.008176 -1.470654 -1.633838 15 1 0 0.797326 -1.041416 -2.235486 16 1 0 0.016482 -2.550606 -1.643520 17 6 0 0.008304 1.470472 -1.633687 18 1 0 0.797520 1.041233 -2.235250 19 1 0 0.016647 2.550426 -1.643333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.404768 0.000000 3 O 1.406144 2.632813 0.000000 4 C 4.369757 4.684761 5.292325 0.000000 5 C 3.533666 4.242936 4.209479 1.473203 0.000000 6 C 3.533536 4.243359 4.209692 2.527016 1.488071 7 C 4.369457 4.685369 5.292568 2.832853 2.527016 8 C 5.004006 5.054659 6.100090 2.438192 2.875053 9 C 5.004153 5.054384 6.099991 1.346700 2.468980 10 H 4.827150 5.116945 5.671948 1.090239 2.187601 11 H 4.826659 5.117917 5.672340 3.923016 3.499354 12 H 5.854161 5.728657 7.011532 3.393748 3.962761 13 H 5.854387 5.728267 7.011399 2.134094 3.470705 14 C 3.519469 4.494143 3.801187 3.780679 2.486352 15 H 3.459565 4.669367 3.352893 4.222406 2.773602 16 H 4.091639 4.958428 4.332489 4.664382 3.487103 17 C 3.519604 4.493226 3.800608 2.441670 1.343631 18 H 3.459512 4.668598 3.352275 3.453826 2.143308 19 H 4.091915 4.957067 4.331677 2.702958 2.137568 6 7 8 9 10 6 C 0.000000 7 C 1.473202 0.000000 8 C 2.468980 1.346700 0.000000 9 C 2.875054 2.438193 1.458311 0.000000 10 H 3.499355 3.923017 3.441817 2.129652 0.000000 11 H 2.187601 1.090238 2.129651 3.441817 5.013122 12 H 3.470705 2.134094 1.089188 2.184231 4.305543 13 H 3.962763 3.393749 2.184232 1.089188 2.493073 14 C 1.343631 2.441672 3.674768 4.218175 4.658682 15 H 2.143304 3.453824 4.602120 4.921042 4.926746 16 H 2.137567 2.702960 4.044930 4.878561 5.614307 17 C 2.486353 3.780679 4.218173 3.674767 2.638008 18 H 2.773610 4.222414 4.921047 4.602124 3.719180 19 H 3.487104 4.664382 4.878559 4.044928 2.438922 11 12 13 14 15 11 H 0.000000 12 H 2.493072 0.000000 13 H 4.305543 2.458007 0.000000 14 C 2.638009 4.573303 5.305131 0.000000 15 H 3.719181 5.562408 6.004959 1.081196 0.000000 16 H 2.438926 4.766251 5.937636 1.080027 1.799388 17 C 4.658681 5.305129 4.573302 2.941126 2.700796 18 H 4.926755 6.004965 5.562411 2.700803 2.082649 19 H 5.614307 5.937633 4.766248 4.021100 3.723094 16 17 18 19 16 H 0.000000 17 C 4.021098 0.000000 18 H 3.723100 1.081197 0.000000 19 H 5.101032 1.080029 1.799386 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4489171 0.5814573 0.5592030 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7954321059 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_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) = -0.129404821854E-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=6.52D-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=3.58D-06 Max=5.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.31D-07 Max=5.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.47D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=6.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000356934 -0.000003555 0.000617566 2 8 0.000543759 0.000002107 0.000318941 3 8 -0.000058209 0.000001704 0.000073588 4 6 -0.000066294 -0.000005735 -0.000070637 5 6 -0.000130438 0.000003874 -0.000161764 6 6 -0.000130585 -0.000003996 -0.000162007 7 6 -0.000066504 0.000005705 -0.000070832 8 6 0.000005118 -0.000003599 0.000009558 9 6 0.000005181 0.000003587 0.000009649 10 1 -0.000005758 -0.000000608 -0.000006551 11 1 -0.000005788 0.000000606 -0.000006575 12 1 0.000007110 0.000000829 0.000004749 13 1 0.000007118 -0.000000828 0.000004757 14 6 -0.000193228 0.000005269 -0.000236205 15 1 -0.000021713 -0.000000019 -0.000023739 16 1 -0.000016237 0.000000367 -0.000020629 17 6 -0.000192648 -0.000005345 -0.000235629 18 1 -0.000021657 0.000000009 -0.000023688 19 1 -0.000016162 -0.000000371 -0.000020554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617566 RMS 0.000145713 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 = 0.009548325 at pt 143 Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 12.20996 # 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 16 0 2.079845 -0.000526 0.815729 2 8 0 1.865105 0.001103 2.204043 3 8 0 3.154777 0.000497 -0.090816 4 6 0 -1.945531 1.416336 -0.169816 5 6 0 -0.901659 0.743934 -0.962625 6 6 0 -0.901691 -0.744110 -0.962655 7 6 0 -1.945503 -1.416498 -0.169755 8 6 0 -2.868360 -0.729230 0.529961 9 6 0 -2.868387 0.729080 0.529914 10 1 0 -1.934456 2.506468 -0.180068 11 1 0 -1.934396 -2.506630 -0.179945 12 1 0 -3.639000 -1.229066 1.115278 13 1 0 -3.639062 1.228928 1.115176 14 6 0 0.000437 -1.470604 -1.643600 15 1 0 0.787794 -1.041177 -2.247455 16 1 0 0.008688 -2.550538 -1.653530 17 6 0 0.000588 1.470417 -1.643423 18 1 0 0.788014 1.040989 -2.247190 19 1 0 0.008888 2.550353 -1.653303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.404825 0.000000 3 O 1.406167 2.632420 0.000000 4 C 4.379777 4.707339 5.293769 0.000000 5 C 3.550511 4.270196 4.215142 1.473207 0.000000 6 C 3.550369 4.270653 4.215386 2.526998 1.488044 7 C 4.379450 4.707998 5.294050 2.832834 2.526998 8 C 5.009731 5.073621 6.098856 2.438186 2.875054 9 C 5.009891 5.073323 6.098741 1.346701 2.468990 10 H 4.836449 5.137851 5.673460 1.090237 2.187600 11 H 4.835913 5.138904 5.673916 3.922994 3.499328 12 H 5.856981 5.744032 7.008702 3.393738 3.962757 13 H 5.857228 5.743609 7.008545 2.134097 3.470713 14 C 3.540250 4.521866 3.811186 3.780641 2.486298 15 H 3.483597 4.697104 3.367312 4.222206 2.773384 16 H 4.109683 4.983776 4.341398 4.664382 3.487065 17 C 3.540397 4.520874 3.810533 2.441684 1.343619 18 H 3.483540 4.696272 3.366621 3.453785 2.143208 19 H 4.109984 4.982303 4.340478 2.703051 2.137588 6 7 8 9 10 6 C 0.000000 7 C 1.473207 0.000000 8 C 2.468990 1.346702 0.000000 9 C 2.875055 2.438187 1.458310 0.000000 10 H 3.499329 3.922995 3.441811 2.129650 0.000000 11 H 2.187599 1.090236 2.129649 3.441810 5.013098 12 H 3.470713 2.134098 1.089183 2.184224 4.305532 13 H 3.962759 3.393739 2.184225 1.089182 2.493080 14 C 1.343620 2.441685 3.674779 4.218166 4.658630 15 H 2.143203 3.453783 4.602045 4.920899 4.926512 16 H 2.137587 2.703053 4.045021 4.878614 5.614286 17 C 2.486299 3.780641 4.218164 3.674778 2.638031 18 H 2.773393 4.222214 4.920905 4.602049 3.719202 19 H 3.487067 4.664382 4.878612 4.045019 2.439043 11 12 13 14 15 11 H 0.000000 12 H 2.493079 0.000000 13 H 4.305533 2.457994 0.000000 14 C 2.638033 4.573319 5.305117 0.000000 15 H 3.719203 5.562354 6.004808 1.081194 0.000000 16 H 2.439048 4.766362 5.937690 1.080011 1.799423 17 C 4.658630 5.305115 4.573318 2.941020 2.700491 18 H 4.926522 6.004814 5.562357 2.700499 2.082166 19 H 5.614286 5.937688 4.766359 4.020977 3.722741 16 17 18 19 16 H 0.000000 17 C 4.020975 0.000000 18 H 3.722747 1.081194 0.000000 19 H 5.100890 1.080013 1.799421 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4422061 0.5795109 0.5563981 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5377354022 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_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) = -0.130030182594E-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=6.53D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.65D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.56D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.30D-07 Max=5.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.46D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.24D-09 Max=5.46D-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 16 0.000340015 -0.000003760 0.000589122 2 8 0.000524493 0.000002226 0.000297594 3 8 -0.000064850 0.000001788 0.000068457 4 6 -0.000063531 -0.000005494 -0.000067688 5 6 -0.000123235 0.000003724 -0.000152064 6 6 -0.000123388 -0.000003853 -0.000152324 7 6 -0.000063752 0.000005464 -0.000067890 8 6 0.000003244 -0.000003448 0.000006281 9 6 0.000003308 0.000003432 0.000006377 10 1 -0.000005511 -0.000000582 -0.000006262 11 1 -0.000005541 0.000000582 -0.000006288 12 1 0.000006548 0.000000792 0.000004110 13 1 0.000006557 -0.000000792 0.000004118 14 6 -0.000181839 0.000005000 -0.000220766 15 1 -0.000020451 -0.000000046 -0.000022114 16 1 -0.000015268 0.000000349 -0.000019266 17 6 -0.000181222 -0.000005067 -0.000220155 18 1 -0.000020388 0.000000037 -0.000022057 19 1 -0.000015191 -0.000000352 -0.000019187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589122 RMS 0.000138661 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 = 0.010345107 at pt 191 Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 12.45418 # 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 16 0 2.085114 -0.000591 0.824985 2 8 0 1.881910 0.001180 2.215091 3 8 0 3.153352 0.000559 -0.089478 4 6 0 -1.948191 1.416325 -0.172820 5 6 0 -0.906989 0.743918 -0.969136 6 6 0 -0.907030 -0.744098 -0.969176 7 6 0 -1.948172 -1.416489 -0.172769 8 6 0 -2.868466 -0.729229 0.530326 9 6 0 -2.868489 0.729080 0.530283 10 1 0 -1.937303 2.506455 -0.183323 11 1 0 -1.937260 -2.506619 -0.183216 12 1 0 -3.637060 -1.229059 1.118321 13 1 0 -3.637117 1.228922 1.118224 14 6 0 -0.007229 -1.470554 -1.653212 15 1 0 0.778368 -1.040947 -2.259224 16 1 0 0.000969 -2.550471 -1.663377 17 6 0 -0.007052 1.470363 -1.653004 18 1 0 0.778617 1.040754 -2.258925 19 1 0 0.001208 2.550282 -1.663105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.404881 0.000000 3 O 1.406191 2.632034 0.000000 4 C 4.389854 4.730162 5.295005 0.000000 5 C 3.567330 4.297548 4.220515 1.473212 0.000000 6 C 3.567175 4.298044 4.220791 2.526980 1.488017 7 C 4.389496 4.730876 5.295329 2.832815 2.526980 8 C 5.015545 5.092937 6.097461 2.438181 2.875055 9 C 5.015721 5.092613 6.097328 1.346703 2.469000 10 H 4.845804 5.158991 5.674777 1.090235 2.187598 11 H 4.845218 5.160135 5.675302 3.922973 3.499303 12 H 5.859903 5.759812 7.005743 3.393727 3.962753 13 H 5.860173 5.759351 7.005561 2.134100 3.470720 14 C 3.560920 4.549574 3.820826 3.780604 2.486245 15 H 3.507459 4.724758 3.381284 4.222013 2.773175 16 H 4.127650 5.009130 4.349992 4.664382 3.487028 17 C 3.561080 4.548498 3.820090 2.441697 1.343608 18 H 3.507397 4.723853 3.380514 3.453747 2.143113 19 H 4.127979 5.007531 4.348954 2.703140 2.137607 6 7 8 9 10 6 C 0.000000 7 C 1.473211 0.000000 8 C 2.468999 1.346703 0.000000 9 C 2.875057 2.438182 1.458309 0.000000 10 H 3.499304 3.922974 3.441804 2.129649 0.000000 11 H 2.187598 1.090234 2.129648 3.441804 5.013074 12 H 3.470720 2.134101 1.089177 2.184216 4.305522 13 H 3.962754 3.393729 2.184217 1.089177 2.493087 14 C 1.343609 2.441699 3.674789 4.218156 4.658580 15 H 2.143107 3.453744 4.601973 4.920763 4.926287 16 H 2.137606 2.703142 4.045109 4.878666 5.614265 17 C 2.486246 3.780603 4.218154 3.674788 2.638053 18 H 2.773185 4.222022 4.920769 4.601978 3.719224 19 H 3.487030 4.664382 4.878664 4.045107 2.439160 11 12 13 14 15 11 H 0.000000 12 H 2.493086 0.000000 13 H 4.305522 2.457981 0.000000 14 C 2.638055 4.573335 5.305102 0.000000 15 H 3.719225 5.562302 6.004662 1.081192 0.000000 16 H 2.439165 4.766469 5.937742 1.079996 1.799457 17 C 4.658579 5.305100 4.573333 2.940917 2.700197 18 H 4.926297 6.004669 5.562306 2.700206 2.081701 19 H 5.614265 5.937740 4.766465 4.020858 3.722400 16 17 18 19 16 H 0.000000 17 C 4.020856 0.000000 18 H 3.722407 1.081193 0.000000 19 H 5.100754 1.079998 1.799456 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4356966 0.5775443 0.5536118 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2831046394 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_IRC.chk" B after Tr= -0.000375 0.000000 -0.000471 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) = -0.130622914170E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.54D-03 Max=1.36D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.54D-06 Max=5.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.29D-07 Max=5.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=2.45D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.08D-09 Max=5.19D-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 16 0.000323361 -0.000003970 0.000560758 2 8 0.000505052 0.000002355 0.000276152 3 8 -0.000071452 0.000001868 0.000063572 4 6 -0.000060778 -0.000005237 -0.000064726 5 6 -0.000116032 0.000003556 -0.000142406 6 6 -0.000116194 -0.000003689 -0.000142689 7 6 -0.000061005 0.000005207 -0.000064941 8 6 0.000001313 -0.000003295 0.000003122 9 6 0.000001379 0.000003277 0.000003219 10 1 -0.000005262 -0.000000556 -0.000005969 11 1 -0.000005293 0.000000555 -0.000005995 12 1 0.000005979 0.000000752 0.000003497 13 1 0.000005987 -0.000000754 0.000003505 14 6 -0.000170450 0.000004710 -0.000205505 15 1 -0.000019174 -0.000000067 -0.000020511 16 1 -0.000014307 0.000000330 -0.000017929 17 6 -0.000169793 -0.000004769 -0.000204856 18 1 -0.000019108 0.000000057 -0.000020454 19 1 -0.000014223 -0.000000332 -0.000017843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560758 RMS 0.000131659 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 = 0.011275675 at pt 191 Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 12.69839 # 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 16 0 2.090375 -0.000665 0.834265 2 8 0 1.898994 0.001268 2.226106 3 8 0 3.151662 0.000627 -0.088292 4 6 0 -1.950881 1.416315 -0.175855 5 6 0 -0.912287 0.743903 -0.975573 6 6 0 -0.912338 -0.744086 -0.975625 7 6 0 -1.950872 -1.416481 -0.175814 8 6 0 -2.868659 -0.729229 0.530560 9 6 0 -2.868678 0.729079 0.530521 10 1 0 -1.940179 2.506443 -0.186604 11 1 0 -1.940152 -2.506607 -0.186514 12 1 0 -3.635256 -1.229052 1.121153 13 1 0 -3.635307 1.228916 1.121060 14 6 0 -0.014812 -1.470507 -1.662659 15 1 0 0.769064 -1.040726 -2.270771 16 1 0 -0.006664 -2.550408 -1.673048 17 6 0 -0.014605 1.470310 -1.662417 18 1 0 0.769346 1.040527 -2.270434 19 1 0 -0.006380 2.550214 -1.672725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.404938 0.000000 3 O 1.406216 2.631657 0.000000 4 C 4.399991 4.753242 5.296016 0.000000 5 C 3.584114 4.324992 4.225566 1.473216 0.000000 6 C 3.583945 4.325531 4.225879 2.526962 1.487989 7 C 4.399599 4.754019 5.296387 2.832796 2.526961 8 C 5.021460 5.112633 6.095895 2.438175 2.875056 9 C 5.021652 5.112281 6.095742 1.346704 2.469009 10 H 4.855216 5.180378 5.675880 1.090233 2.187597 11 H 4.854574 5.181623 5.676481 3.922951 3.499277 12 H 5.862942 5.776031 7.002651 3.393717 3.962748 13 H 5.863238 5.775529 7.002441 2.134103 3.470727 14 C 3.581463 4.577255 3.830068 3.780568 2.486194 15 H 3.531124 4.752304 3.394761 4.221827 2.772973 16 H 4.145525 5.034479 4.358239 4.664381 3.486991 17 C 3.581638 4.576086 3.829241 2.441710 1.343598 18 H 3.531055 4.751319 3.393901 3.453710 2.143021 19 H 4.145884 5.032738 4.357069 2.703226 2.137626 6 7 8 9 10 6 C 0.000000 7 C 1.473216 0.000000 8 C 2.469008 1.346704 0.000000 9 C 2.875057 2.438176 1.458308 0.000000 10 H 3.499278 3.922953 3.441797 2.129648 0.000000 11 H 2.187596 1.090232 2.129646 3.441797 5.013050 12 H 3.470727 2.134104 1.089171 2.184208 4.305512 13 H 3.962750 3.393719 2.184210 1.089171 2.493094 14 C 1.343599 2.441712 3.674799 4.218148 4.658530 15 H 2.143015 3.453707 4.601904 4.920632 4.926069 16 H 2.137625 2.703228 4.045194 4.878716 5.614243 17 C 2.486194 3.780567 4.218145 3.674797 2.638073 18 H 2.772984 4.221837 4.920638 4.601909 3.719245 19 H 3.486993 4.664382 4.878714 4.045191 2.439272 11 12 13 14 15 11 H 0.000000 12 H 2.493094 0.000000 13 H 4.305512 2.457969 0.000000 14 C 2.638075 4.573349 5.305088 0.000000 15 H 3.719246 5.562252 6.004522 1.081191 0.000000 16 H 2.439278 4.766573 5.937792 1.079981 1.799491 17 C 4.658530 5.305086 4.573347 2.940818 2.699914 18 H 4.926080 6.004529 5.562256 2.699923 2.081253 19 H 5.614244 5.937789 4.766568 4.020742 3.722072 16 17 18 19 16 H 0.000000 17 C 4.020740 0.000000 18 H 3.722079 1.081192 0.000000 19 H 5.100621 1.079984 1.799489 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4293946 0.5755574 0.5508448 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0316791860 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_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) = -0.131183302823E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.28D-07 Max=5.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.44D-08 Max=2.29D-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 16 0.000307050 -0.000004205 0.000532564 2 8 0.000485514 0.000002500 0.000254626 3 8 -0.000077990 0.000001959 0.000059003 4 6 -0.000058029 -0.000004958 -0.000061753 5 6 -0.000108888 0.000003380 -0.000132872 6 6 -0.000109046 -0.000003511 -0.000133146 7 6 -0.000058263 0.000004928 -0.000061976 8 6 -0.000000669 -0.000003112 0.000000094 9 6 -0.000000602 0.000003089 0.000000201 10 1 -0.000005019 -0.000000529 -0.000005680 11 1 -0.000005055 0.000000528 -0.000005711 12 1 0.000005393 0.000000710 0.000002901 13 1 0.000005402 -0.000000712 0.000002913 14 6 -0.000159095 0.000004405 -0.000190459 15 1 -0.000017891 -0.000000082 -0.000018946 16 1 -0.000013349 0.000000308 -0.000016609 17 6 -0.000158383 -0.000004463 -0.000189751 18 1 -0.000017821 0.000000075 -0.000018883 19 1 -0.000013258 -0.000000311 -0.000016517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532564 RMS 0.000124735 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 = 0.012371663 at pt 191 Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 12.94261 # 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 16 0 2.095626 -0.000747 0.843569 2 8 0 1.916375 0.001366 2.237081 3 8 0 3.149686 0.000703 -0.087274 4 6 0 -1.953605 1.416305 -0.178922 5 6 0 -0.917549 0.743888 -0.981929 6 6 0 -0.917612 -0.744075 -0.981993 7 6 0 -1.953607 -1.416473 -0.178893 8 6 0 -2.868952 -0.729228 0.530653 9 6 0 -2.868966 0.729078 0.530619 10 1 0 -1.943084 2.506429 -0.189910 11 1 0 -1.943077 -2.506596 -0.189840 12 1 0 -3.633606 -1.229045 1.123754 13 1 0 -3.633651 1.228910 1.123667 14 6 0 -0.022298 -1.470462 -1.671925 15 1 0 0.759903 -1.040513 -2.282072 16 1 0 -0.014199 -2.550347 -1.682528 17 6 0 -0.022058 1.470260 -1.671645 18 1 0 0.760223 1.040308 -2.281691 19 1 0 -0.013864 2.550147 -1.682146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.404995 0.000000 3 O 1.406241 2.631289 0.000000 4 C 4.410192 4.776595 5.296782 0.000000 5 C 3.600854 4.352527 4.230264 1.473220 0.000000 6 C 3.600669 4.353115 4.230618 2.526944 1.487962 7 C 4.409761 4.777443 5.297205 2.832777 2.526943 8 C 5.027488 5.132740 6.094148 2.438169 2.875056 9 C 5.027699 5.132355 6.093972 1.346705 2.469018 10 H 4.864689 5.202024 5.676752 1.090231 2.187595 11 H 4.863983 5.203383 5.677438 3.922930 3.499251 12 H 5.866116 5.792728 6.999423 3.393707 3.962743 13 H 5.866441 5.792180 6.999181 2.134106 3.470733 14 C 3.601857 4.604896 3.838871 3.780532 2.486144 15 H 3.554560 4.779716 3.407687 4.221649 2.772779 16 H 4.163290 5.059811 4.366103 4.664381 3.486956 17 C 3.602048 4.603620 3.837941 2.441722 1.343588 18 H 3.554482 4.778639 3.406725 3.453675 2.142934 19 H 4.163682 5.057910 4.364783 2.703309 2.137645 6 7 8 9 10 6 C 0.000000 7 C 1.473219 0.000000 8 C 2.469017 1.346705 0.000000 9 C 2.875058 2.438171 1.458307 0.000000 10 H 3.499253 3.922932 3.441791 2.129647 0.000000 11 H 2.187594 1.090229 2.129646 3.441790 5.013026 12 H 3.470733 2.134107 1.089165 2.184200 4.305502 13 H 3.962744 3.393709 2.184202 1.089165 2.493101 14 C 1.343589 2.441724 3.674808 4.218139 4.658482 15 H 2.142927 3.453672 4.601838 4.920506 4.925859 16 H 2.137644 2.703312 4.045276 4.878764 5.614222 17 C 2.486145 3.780531 4.218136 3.674807 2.638092 18 H 2.772790 4.221659 4.920513 4.601843 3.719265 19 H 3.486958 4.664381 4.878762 4.045273 2.439380 11 12 13 14 15 11 H 0.000000 12 H 2.493101 0.000000 13 H 4.305502 2.457956 0.000000 14 C 2.638095 4.573363 5.305074 0.000000 15 H 3.719266 5.562204 6.004387 1.081191 0.000000 16 H 2.439386 4.766672 5.937840 1.079967 1.799524 17 C 4.658481 5.305071 4.573360 2.940722 2.699641 18 H 4.925871 6.004394 5.562208 2.699652 2.080821 19 H 5.614223 5.937837 4.766667 4.020631 3.721756 16 17 18 19 16 H 0.000000 17 C 4.020629 0.000000 18 H 3.721764 1.081193 0.000000 19 H 5.100494 1.079970 1.799522 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4233071 0.5735500 0.5480980 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7836204951 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_IRC.chk" B after Tr= -0.000373 0.000000 -0.000463 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) = -0.131711753369E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.56D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.76D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.49D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.27D-07 Max=5.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.43D-08 Max=2.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.20D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000291134 -0.000004441 0.000504559 2 8 0.000465944 0.000002646 0.000233098 3 8 -0.000084395 0.000002051 0.000054829 4 6 -0.000055350 -0.000004661 -0.000058796 5 6 -0.000101764 0.000003179 -0.000123421 6 6 -0.000101941 -0.000003320 -0.000123738 7 6 -0.000055599 0.000004631 -0.000059033 8 6 -0.000002684 -0.000002939 -0.000002793 9 6 -0.000002613 0.000002912 -0.000002679 10 1 -0.000004777 -0.000000497 -0.000005388 11 1 -0.000004813 0.000000495 -0.000005419 12 1 0.000004799 0.000000665 0.000002340 13 1 0.000004807 -0.000000667 0.000002349 14 6 -0.000147834 0.000004098 -0.000175689 15 1 -0.000016607 -0.000000100 -0.000017407 16 1 -0.000012399 0.000000288 -0.000015314 17 6 -0.000147076 -0.000004144 -0.000174942 18 1 -0.000016530 0.000000093 -0.000017340 19 1 -0.000012304 -0.000000289 -0.000015217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504559 RMS 0.000117914 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 = 0.013653308 at pt 191 Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 13.18682 # 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 16 0 2.100866 -0.000840 0.852895 2 8 0 1.934073 0.001477 2.248010 3 8 0 3.147401 0.000788 -0.086438 4 6 0 -1.956366 1.416294 -0.182022 5 6 0 -0.922768 0.743872 -0.988193 6 6 0 -0.922844 -0.744064 -0.988272 7 6 0 -1.956381 -1.416464 -0.182007 8 6 0 -2.869357 -0.729228 0.530594 9 6 0 -2.869367 0.729077 0.530565 10 1 0 -1.946024 2.506416 -0.193243 11 1 0 -1.946038 -2.506585 -0.193194 12 1 0 -3.632131 -1.229038 1.126106 13 1 0 -3.632170 1.228904 1.126025 14 6 0 -0.029675 -1.470419 -1.680994 15 1 0 0.750906 -1.040308 -2.293100 16 1 0 -0.021622 -2.550288 -1.691800 17 6 0 -0.029397 1.470211 -1.680670 18 1 0 0.751269 1.040098 -2.292669 19 1 0 -0.021230 2.550084 -1.691353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.405052 0.000000 3 O 1.406266 2.630933 0.000000 4 C 4.420458 4.800237 5.297285 0.000000 5 C 3.617536 4.380149 4.234574 1.473223 0.000000 6 C 3.617333 4.380791 4.234974 2.526925 1.487936 7 C 4.419985 4.801164 5.297767 2.832758 2.526924 8 C 5.033642 5.153290 6.092211 2.438163 2.875056 9 C 5.033875 5.152869 6.092011 1.346706 2.469027 10 H 4.874224 5.223944 5.677373 1.090229 2.187593 11 H 4.873448 5.225430 5.678155 3.922909 3.499225 12 H 5.869444 5.809945 6.996055 3.393696 3.962737 13 H 5.869802 5.809345 6.995779 2.134109 3.470739 14 C 3.622080 4.632479 3.847191 3.780498 2.486096 15 H 3.577732 4.806961 3.420004 4.221477 2.772592 16 H 4.180923 5.085111 4.373544 4.664379 3.486921 17 C 3.622287 4.631082 3.846145 2.441733 1.343579 18 H 3.577644 4.805780 3.418929 3.453641 2.142850 19 H 4.181351 5.083029 4.372057 2.703389 2.137663 6 7 8 9 10 6 C 0.000000 7 C 1.473223 0.000000 8 C 2.469026 1.346707 0.000000 9 C 2.875059 2.438165 1.458305 0.000000 10 H 3.499227 3.922910 3.441784 2.129646 0.000000 11 H 2.187592 1.090227 2.129645 3.441784 5.013001 12 H 3.470739 2.134110 1.089159 2.184192 4.305492 13 H 3.962739 3.393698 2.184194 1.089159 2.493109 14 C 1.343580 2.441735 3.674817 4.218131 4.658435 15 H 2.142843 3.453638 4.601775 4.920385 4.925656 16 H 2.137662 2.703391 4.045354 4.878810 5.614201 17 C 2.486097 3.780497 4.218127 3.674815 2.638109 18 H 2.772605 4.221488 4.920393 4.601781 3.719284 19 H 3.486924 4.664380 4.878808 4.045351 2.439482 11 12 13 14 15 11 H 0.000000 12 H 2.493108 0.000000 13 H 4.305492 2.457943 0.000000 14 C 2.638112 4.573375 5.305061 0.000000 15 H 3.719285 5.562158 6.004257 1.081192 0.000000 16 H 2.439489 4.766767 5.937886 1.079953 1.799556 17 C 4.658434 5.305057 4.573372 2.940631 2.699380 18 H 4.925670 6.004265 5.562162 2.699392 2.080407 19 H 5.614202 5.937882 4.766762 4.020525 3.721453 16 17 18 19 16 H 0.000000 17 C 4.020523 0.000000 18 H 3.721462 1.081194 0.000000 19 H 5.100372 1.079956 1.799553 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4174425 0.5715220 0.5453726 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5391050978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_IRC.chk" B after Tr= -0.000372 0.000000 -0.000458 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) = -0.132208792533E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.47D-06 Max=4.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.26D-07 Max=6.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.42D-08 Max=2.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.55D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000275736 -0.000004693 0.000476874 2 8 0.000446396 0.000002806 0.000211570 3 8 -0.000090655 0.000002148 0.000051101 4 6 -0.000052702 -0.000004344 -0.000055853 5 6 -0.000094757 0.000002967 -0.000114144 6 6 -0.000094944 -0.000003114 -0.000114481 7 6 -0.000052964 0.000004313 -0.000056106 8 6 -0.000004744 -0.000002744 -0.000005531 9 6 -0.000004672 0.000002712 -0.000005412 10 1 -0.000004542 -0.000000464 -0.000005100 11 1 -0.000004580 0.000000463 -0.000005133 12 1 0.000004195 0.000000617 0.000001805 13 1 0.000004205 -0.000000620 0.000001817 14 6 -0.000136695 0.000003775 -0.000161228 15 1 -0.000015325 -0.000000110 -0.000015913 16 1 -0.000011463 0.000000266 -0.000014049 17 6 -0.000135886 -0.000003815 -0.000160431 18 1 -0.000015240 0.000000103 -0.000015839 19 1 -0.000011362 -0.000000267 -0.000013947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476874 RMS 0.000111226 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 = 0.015166093 at pt 191 Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 13.43103 # 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 16 0 2.106095 -0.000945 0.862240 2 8 0 1.952109 0.001603 2.258882 3 8 0 3.144783 0.000883 -0.085799 4 6 0 -1.959169 1.416283 -0.185157 5 6 0 -0.927937 0.743857 -0.994355 6 6 0 -0.928028 -0.744053 -0.994450 7 6 0 -1.959199 -1.416456 -0.185156 8 6 0 -2.869892 -0.729227 0.530370 9 6 0 -2.869896 0.729076 0.530347 10 1 0 -1.949003 2.506403 -0.196603 11 1 0 -1.949040 -2.506574 -0.196579 12 1 0 -3.630856 -1.229032 1.128187 13 1 0 -3.630888 1.228898 1.128112 14 6 0 -0.036927 -1.470379 -1.689844 15 1 0 0.742098 -1.040113 -2.303824 16 1 0 -0.028919 -2.550233 -1.700845 17 6 0 -0.036606 1.470165 -1.689470 18 1 0 0.742509 1.039896 -2.303336 19 1 0 -0.028462 2.550023 -1.700322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.405107 0.000000 3 O 1.406291 2.630589 0.000000 4 C 4.430796 4.824183 5.297505 0.000000 5 C 3.634147 4.407851 4.238459 1.473227 0.000000 6 C 3.633925 4.408556 4.238911 2.526907 1.487909 7 C 4.430274 4.825199 5.298052 2.832739 2.526906 8 C 5.039938 5.174317 6.090077 2.438157 2.875056 9 C 5.040195 5.173856 6.089849 1.346708 2.469035 10 H 4.883826 5.246151 5.677725 1.090227 2.187590 11 H 4.882970 5.247782 5.678614 3.922887 3.499199 12 H 5.872949 5.827729 6.992548 3.393685 3.962731 13 H 5.873345 5.827070 6.992233 2.134111 3.470745 14 C 3.642103 4.659982 3.854978 3.780465 2.486050 15 H 3.600600 4.834003 3.431648 4.221312 2.772413 16 H 4.198399 5.110360 4.380520 4.664378 3.486888 17 C 3.642329 4.658449 3.853802 2.441743 1.343570 18 H 3.600499 4.832703 3.430444 3.453609 2.142770 19 H 4.198868 5.108072 4.378845 2.703465 2.137682 6 7 8 9 10 6 C 0.000000 7 C 1.473227 0.000000 8 C 2.469035 1.346708 0.000000 9 C 2.875059 2.438159 1.458303 0.000000 10 H 3.499201 3.922889 3.441777 2.129646 0.000000 11 H 2.187589 1.090225 2.129644 3.441777 5.012977 12 H 3.470745 2.134112 1.089153 2.184183 4.305481 13 H 3.962733 3.393687 2.184185 1.089153 2.493116 14 C 1.343571 2.441746 3.674826 4.218123 4.658390 15 H 2.142762 3.453606 4.601714 4.920269 4.925462 16 H 2.137680 2.703468 4.045430 4.878855 5.614181 17 C 2.486050 3.780464 4.218119 3.674824 2.638124 18 H 2.772427 4.221324 4.920277 4.601721 3.719301 19 H 3.486891 4.664379 4.878852 4.045427 2.439580 11 12 13 14 15 11 H 0.000000 12 H 2.493115 0.000000 13 H 4.305481 2.457929 0.000000 14 C 2.638128 4.573387 5.305047 0.000000 15 H 3.719303 5.562114 6.004131 1.081194 0.000000 16 H 2.439587 4.766858 5.937929 1.079939 1.799587 17 C 4.658389 5.305043 4.573384 2.940544 2.699131 18 H 4.925476 6.004140 5.562118 2.699143 2.080009 19 H 5.614182 5.937925 4.766852 4.020424 3.721162 16 17 18 19 16 H 0.000000 17 C 4.020421 0.000000 18 H 3.721172 1.081196 0.000000 19 H 5.100255 1.079943 1.799585 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4118106 0.5694730 0.5426697 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.2983381983 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_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) = -0.132675069268E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.58D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.44D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.41D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.69D-09 Max=5.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000260931 -0.000004960 0.000449582 2 8 0.000426938 0.000002975 0.000190080 3 8 -0.000096734 0.000002252 0.000047891 4 6 -0.000050115 -0.000004003 -0.000052949 5 6 -0.000087884 0.000002734 -0.000105050 6 6 -0.000088083 -0.000002889 -0.000105416 7 6 -0.000050392 0.000003972 -0.000053218 8 6 -0.000006841 -0.000002529 -0.000008113 9 6 -0.000006767 0.000002492 -0.000007986 10 1 -0.000004310 -0.000000429 -0.000004815 11 1 -0.000004350 0.000000428 -0.000004850 12 1 0.000003585 0.000000566 0.000001306 13 1 0.000003594 -0.000000569 0.000001316 14 6 -0.000125726 0.000003441 -0.000147128 15 1 -0.000014047 -0.000000115 -0.000014461 16 1 -0.000010545 0.000000243 -0.000012819 17 6 -0.000124860 -0.000003473 -0.000146276 18 1 -0.000013958 0.000000109 -0.000014384 19 1 -0.000010436 -0.000000243 -0.000012709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449582 RMS 0.000104700 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.016954385 at pt 191 Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 13.67524 # 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 16 0 2.111312 -0.001064 0.871600 2 8 0 1.970503 0.001747 2.269686 3 8 0 3.141807 0.000989 -0.085373 4 6 0 -1.962020 1.416272 -0.188327 5 6 0 -0.933049 0.743841 -1.000400 6 6 0 -0.933157 -0.744042 -1.000515 7 6 0 -1.962067 -1.416448 -0.188344 8 6 0 -2.870572 -0.729227 0.529967 9 6 0 -2.870570 0.729074 0.529950 10 1 0 -1.952024 2.506389 -0.199991 11 1 0 -1.952089 -2.506563 -0.199996 12 1 0 -3.629808 -1.229025 1.129971 13 1 0 -3.629832 1.228892 1.129903 14 6 0 -0.044037 -1.470341 -1.698452 15 1 0 0.733505 -1.039925 -2.314209 16 1 0 -0.036073 -2.550180 -1.709639 17 6 0 -0.043666 1.470121 -1.698020 18 1 0 0.733972 1.039703 -2.313656 19 1 0 -0.035541 2.549964 -1.709030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.405162 0.000000 3 O 1.406315 2.630259 0.000000 4 C 4.441208 4.848449 5.297422 0.000000 5 C 3.650672 4.435627 4.241882 1.473231 0.000000 6 C 3.650428 4.436402 4.242392 2.526889 1.487883 7 C 4.440632 4.849567 5.298043 2.832720 2.526888 8 C 5.046395 5.195860 6.087739 2.438151 2.875056 9 C 5.046680 5.195352 6.087480 1.346709 2.469044 10 H 4.893499 5.268658 5.677788 1.090225 2.187588 11 H 4.892552 5.270453 5.678797 3.922865 3.499173 12 H 5.876657 5.846130 6.988903 3.393673 3.962724 13 H 5.877095 5.845404 6.988544 2.134113 3.470750 14 C 3.661895 4.687380 3.862180 3.780433 2.486005 15 H 3.623115 4.860796 3.442547 4.221154 2.772241 16 H 4.215691 5.135534 4.386984 4.664376 3.486855 17 C 3.662140 4.685691 3.860857 2.441753 1.343562 18 H 3.622999 4.859361 3.441197 3.453579 2.142694 19 H 4.216204 5.133012 4.385097 2.703538 2.137700 6 7 8 9 10 6 C 0.000000 7 C 1.473230 0.000000 8 C 2.469043 1.346709 0.000000 9 C 2.875059 2.438153 1.458301 0.000000 10 H 3.499176 3.922867 3.441770 2.129645 0.000000 11 H 2.187587 1.090223 2.129644 3.441770 5.012952 12 H 3.470750 2.134114 1.089147 2.184175 4.305470 13 H 3.962727 3.393676 2.184176 1.089147 2.493123 14 C 1.343563 2.441755 3.674834 4.218115 4.658346 15 H 2.142685 3.453575 4.601657 4.920158 4.925274 16 H 2.137698 2.703542 4.045503 4.878898 5.614160 17 C 2.486006 3.780432 4.218111 3.674832 2.638138 18 H 2.772256 4.221167 4.920167 4.601664 3.719318 19 H 3.486859 4.664377 4.878894 4.045499 2.439673 11 12 13 14 15 11 H 0.000000 12 H 2.493122 0.000000 13 H 4.305471 2.457916 0.000000 14 C 2.638141 4.573397 5.305033 0.000000 15 H 3.719319 5.562071 6.004011 1.081196 0.000000 16 H 2.439680 4.766945 5.937970 1.079926 1.799618 17 C 4.658344 5.305029 4.573394 2.940463 2.698892 18 H 4.925290 6.004021 5.562076 2.698906 2.079628 19 H 5.614162 5.937966 4.766939 4.020329 3.720885 16 17 18 19 16 H 0.000000 17 C 4.020325 0.000000 18 H 3.720896 1.081198 0.000000 19 H 5.100145 1.079930 1.799615 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4064228 0.5674027 0.5399906 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0615530997 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_IRC.chk" B after Tr= -0.000369 0.000000 -0.000447 Rot= 1.000000 0.000000 -0.000041 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) = -0.133111352675E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.42D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.54D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.75D-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 16 0.000246798 -0.000005247 0.000422767 2 8 0.000407633 0.000003159 0.000168654 3 8 -0.000102599 0.000002362 0.000045259 4 6 -0.000047600 -0.000003643 -0.000050084 5 6 -0.000081168 0.000002485 -0.000096175 6 6 -0.000081376 -0.000002649 -0.000096565 7 6 -0.000047896 0.000003611 -0.000050373 8 6 -0.000008965 -0.000002305 -0.000010535 9 6 -0.000008888 0.000002262 -0.000010402 10 1 -0.000004089 -0.000000391 -0.000004537 11 1 -0.000004132 0.000000391 -0.000004574 12 1 0.000002968 0.000000511 0.000000837 13 1 0.000002978 -0.000000515 0.000000850 14 6 -0.000114976 0.000003098 -0.000133434 15 1 -0.000012783 -0.000000116 -0.000013060 16 1 -0.000009645 0.000000219 -0.000011624 17 6 -0.000114044 -0.000003123 -0.000132521 18 1 -0.000012686 0.000000109 -0.000012977 19 1 -0.000009529 -0.000000218 -0.000011507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422767 RMS 0.000098365 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 = 0.019076070 at pt 287 Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 13.91945 # 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 16 0 2.116517 -0.001199 0.880970 2 8 0 1.989278 0.001910 2.280409 3 8 0 3.138447 0.001110 -0.085179 4 6 0 -1.964926 1.416261 -0.191535 5 6 0 -0.938096 0.743825 -1.006316 6 6 0 -0.938223 -0.744031 -1.006453 7 6 0 -1.964991 -1.416440 -0.191572 8 6 0 -2.871419 -0.729226 0.529369 9 6 0 -2.871410 0.729073 0.529359 10 1 0 -1.955094 2.506375 -0.203409 11 1 0 -1.955189 -2.506552 -0.203445 12 1 0 -3.629018 -1.229018 1.131431 13 1 0 -3.629034 1.228885 1.131371 14 6 0 -0.050983 -1.470307 -1.706790 15 1 0 0.725160 -1.039747 -2.324214 16 1 0 -0.043063 -2.550131 -1.718156 17 6 0 -0.050556 1.470080 -1.706292 18 1 0 0.725691 1.039517 -2.323587 19 1 0 -0.042445 2.549909 -1.717448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.405215 0.000000 3 O 1.406340 2.629943 0.000000 4 C 4.451700 4.873050 5.297016 0.000000 5 C 3.667092 4.463464 4.244799 1.473234 0.000000 6 C 3.666824 4.464320 4.245375 2.526871 1.487857 7 C 4.451062 4.874284 5.297720 2.832701 2.526869 8 C 5.053034 5.217957 6.085191 2.438144 2.875056 9 C 5.053349 5.217396 6.084896 1.346710 2.469052 10 H 4.903246 5.291480 5.677542 1.090223 2.187585 11 H 4.902197 5.293462 5.678687 3.922843 3.499148 12 H 5.880599 5.865201 6.985122 3.393662 3.962718 13 H 5.881085 5.864400 6.984714 2.134115 3.470755 14 C 3.681417 4.714641 3.868740 3.780403 2.485963 15 H 3.645224 4.887290 3.452624 4.221002 2.772076 16 H 4.232764 5.160605 4.392886 4.664375 3.486825 17 C 3.681683 4.712773 3.867250 2.441761 1.343554 18 H 3.645088 4.885699 3.451108 3.453549 2.142621 19 H 4.233325 5.157815 4.390757 2.703609 2.137717 6 7 8 9 10 6 C 0.000000 7 C 1.473234 0.000000 8 C 2.469052 1.346711 0.000000 9 C 2.875059 2.438147 1.458299 0.000000 10 H 3.499150 3.922846 3.441763 2.129645 0.000000 11 H 2.187584 1.090221 2.129643 3.441763 5.012927 12 H 3.470755 2.134116 1.089140 2.184165 4.305459 13 H 3.962721 3.393665 2.184167 1.089140 2.493130 14 C 1.343555 2.441764 3.674842 4.218108 4.658303 15 H 2.142611 3.453545 4.601602 4.920052 4.925095 16 H 2.137715 2.703612 4.045572 4.878939 5.614140 17 C 2.485963 3.780401 4.218103 3.674839 2.638149 18 H 2.772092 4.221017 4.920062 4.601610 3.719333 19 H 3.486828 4.664376 4.878935 4.045569 2.439761 11 12 13 14 15 11 H 0.000000 12 H 2.493129 0.000000 13 H 4.305460 2.457903 0.000000 14 C 2.638152 4.573406 5.305020 0.000000 15 H 3.719335 5.562029 6.003896 1.081200 0.000000 16 H 2.439769 4.767028 5.938009 1.079913 1.799648 17 C 4.658302 5.305015 4.573402 2.940386 2.698665 18 H 4.925112 6.003906 5.562035 2.698681 2.079264 19 H 5.614142 5.938005 4.767021 4.020239 3.720620 16 17 18 19 16 H 0.000000 17 C 4.020235 0.000000 18 H 3.720632 1.081202 0.000000 19 H 5.100040 1.079917 1.799645 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4012929 0.5653105 0.5373367 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8290169876 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_IRC.chk" B after Tr= -0.000367 0.000000 -0.000439 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) = -0.133518527559E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.60D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.24D-07 Max=6.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=2.64D-08 Max=2.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.77D-09 Max=5.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000233425 -0.000005554 0.000396512 2 8 0.000388537 0.000003359 0.000147319 3 8 -0.000108227 0.000002478 0.000043264 4 6 -0.000045172 -0.000003262 -0.000047281 5 6 -0.000074641 0.000002218 -0.000087542 6 6 -0.000074864 -0.000002390 -0.000087964 7 6 -0.000045487 0.000003227 -0.000047589 8 6 -0.000011114 -0.000002065 -0.000012796 9 6 -0.000011033 0.000002017 -0.000012651 10 1 -0.000003875 -0.000000352 -0.000004263 11 1 -0.000003920 0.000000351 -0.000004302 12 1 0.000002349 0.000000453 0.000000405 13 1 0.000002359 -0.000000458 0.000000418 14 6 -0.000104477 0.000002745 -0.000120182 15 1 -0.000011535 -0.000000111 -0.000011711 16 1 -0.000008771 0.000000195 -0.000010470 17 6 -0.000103478 -0.000002764 -0.000119201 18 1 -0.000011430 0.000000106 -0.000011623 19 1 -0.000008645 -0.000000193 -0.000010343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396512 RMS 0.000092250 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 = 0.021596602 at pt 287 Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 14.16366 # 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 16 0 2.121708 -0.001354 0.890341 2 8 0 2.008455 0.002098 2.291032 3 8 0 3.134676 0.001246 -0.085235 4 6 0 -1.967893 1.416250 -0.194780 5 6 0 -0.943067 0.743810 -1.012084 6 6 0 -0.943216 -0.744021 -1.012246 7 6 0 -1.967979 -1.416432 -0.194840 8 6 0 -2.872455 -0.729226 0.528557 9 6 0 -2.872438 0.729070 0.528556 10 1 0 -1.958219 2.506361 -0.206856 11 1 0 -1.958349 -2.506541 -0.206929 12 1 0 -3.628522 -1.229011 1.132535 13 1 0 -3.628529 1.228878 1.132485 14 6 0 -0.057745 -1.470275 -1.714826 15 1 0 0.717097 -1.039576 -2.333794 16 1 0 -0.049868 -2.550085 -1.726365 17 6 0 -0.057253 1.470040 -1.714252 18 1 0 0.717703 1.039339 -2.333080 19 1 0 -0.049151 2.549856 -1.725542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.405267 0.000000 3 O 1.406363 2.629642 0.000000 4 C 4.462278 4.898003 5.296266 0.000000 5 C 3.683386 4.491347 4.247168 1.473237 0.000000 6 C 3.683090 4.492294 4.247820 2.526853 1.487831 7 C 4.461570 4.899369 5.297066 2.832682 2.526851 8 C 5.059877 5.240652 6.082429 2.438138 2.875056 9 C 5.060227 5.240031 6.082095 1.346712 2.469061 10 H 4.913072 5.314629 5.676968 1.090221 2.187582 11 H 4.911908 5.316824 5.678267 3.922821 3.499122 12 H 5.884807 5.885003 6.981214 3.393650 3.962711 13 H 5.885349 5.884115 6.980749 2.134116 3.470759 14 C 3.700627 4.741726 3.874596 3.780374 2.485922 15 H 3.666862 4.913421 3.461793 4.220857 2.771918 16 H 4.249579 5.185538 4.398171 4.664373 3.486795 17 C 3.700915 4.739652 3.872914 2.441768 1.343547 18 H 3.666703 4.911651 3.460087 3.453521 2.142551 19 H 4.250193 5.182440 4.395768 2.703676 2.137735 6 7 8 9 10 6 C 0.000000 7 C 1.473237 0.000000 8 C 2.469060 1.346712 0.000000 9 C 2.875060 2.438141 1.458296 0.000000 10 H 3.499124 3.922824 3.441756 2.129645 0.000000 11 H 2.187580 1.090219 2.129643 3.441755 5.012902 12 H 3.470759 2.134117 1.089133 2.184156 4.305448 13 H 3.962715 3.393654 2.184158 1.089133 2.493137 14 C 1.343548 2.441771 3.674849 4.218101 4.658262 15 H 2.142541 3.453516 4.601549 4.919951 4.924922 16 H 2.137733 2.703680 4.045639 4.878978 5.614121 17 C 2.485923 3.780372 4.218095 3.674846 2.638157 18 H 2.771936 4.220873 4.919962 4.601558 3.719347 19 H 3.486799 4.664374 4.878974 4.045635 2.439844 11 12 13 14 15 11 H 0.000000 12 H 2.493136 0.000000 13 H 4.305449 2.457889 0.000000 14 C 2.638162 4.573414 5.305007 0.000000 15 H 3.719349 5.561990 6.003785 1.081204 0.000000 16 H 2.439853 4.767107 5.938046 1.079900 1.799678 17 C 4.658261 5.305001 4.573410 2.940315 2.698449 18 H 4.924941 6.003796 5.561995 2.698466 2.078916 19 H 5.614123 5.938041 4.767100 4.020154 3.720367 16 17 18 19 16 H 0.000000 17 C 4.020150 0.000000 18 H 3.720381 1.081207 0.000000 19 H 5.099941 1.079905 1.799674 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3964365 0.5631961 0.5347098 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6010377977 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_IRC.chk" B after Tr= -0.000364 0.000000 -0.000431 Rot= 1.000000 0.000000 -0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133897589513E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.58D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.00D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.37D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.23D-07 Max=6.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=2.72D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.78D-09 Max=5.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000220882 -0.000005886 0.000370885 2 8 0.000369710 0.000003578 0.000126097 3 8 -0.000113596 0.000002604 0.000041963 4 6 -0.000042845 -0.000002862 -0.000044545 5 6 -0.000068328 0.000001929 -0.000079182 6 6 -0.000068567 -0.000002112 -0.000079639 7 6 -0.000043181 0.000002825 -0.000044876 8 6 -0.000013280 -0.000001812 -0.000014891 9 6 -0.000013193 0.000001758 -0.000014736 10 1 -0.000003670 -0.000000311 -0.000003995 11 1 -0.000003718 0.000000310 -0.000004037 12 1 0.000001729 0.000000393 0.000000008 13 1 0.000001739 -0.000000398 0.000000021 14 6 -0.000094274 0.000002383 -0.000107407 15 1 -0.000010308 -0.000000103 -0.000010418 16 1 -0.000007923 0.000000170 -0.000009357 17 6 -0.000093196 -0.000002397 -0.000106349 18 1 -0.000010195 0.000000098 -0.000010322 19 1 -0.000007787 -0.000000167 -0.000009220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370885 RMS 0.000086386 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 = 0.024594338 at pt 287 Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 14.40786 # 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 -14.40786 2 -0.01735 -14.16366 3 -0.01731 -13.91945 4 -0.01727 -13.67524 5 -0.01722 -13.43103 6 -0.01717 -13.18682 7 -0.01712 -12.94261 8 -0.01706 -12.69839 9 -0.01700 -12.45418 10 -0.01694 -12.20996 11 -0.01688 -11.96574 12 -0.01681 -11.72153 13 -0.01673 -11.47731 14 -0.01666 -11.23309 15 -0.01658 -10.98887 16 -0.01650 -10.74465 17 -0.01641 -10.50043 18 -0.01632 -10.25621 19 -0.01623 -10.01199 20 -0.01614 -9.76777 21 -0.01604 -9.52355 22 -0.01594 -9.27934 23 -0.01583 -9.03512 24 -0.01572 -8.79090 25 -0.01561 -8.54668 26 -0.01549 -8.30246 27 -0.01536 -8.05824 28 -0.01523 -7.81402 29 -0.01510 -7.56981 30 -0.01495 -7.32559 31 -0.01480 -7.08137 32 -0.01464 -6.83716 33 -0.01447 -6.59294 34 -0.01429 -6.34872 35 -0.01410 -6.10450 36 -0.01389 -5.86029 37 -0.01366 -5.61607 38 -0.01342 -5.37185 39 -0.01315 -5.12764 40 -0.01287 -4.88344 41 -0.01255 -4.63924 42 -0.01221 -4.39505 43 -0.01184 -4.15087 44 -0.01144 -3.90670 45 -0.01099 -3.66253 46 -0.01050 -3.41838 47 -0.00996 -3.17422 48 -0.00936 -2.93007 49 -0.00870 -2.68591 50 -0.00798 -2.44175 51 -0.00720 -2.19759 52 -0.00635 -1.95341 53 -0.00545 -1.70923 54 -0.00450 -1.46505 55 -0.00353 -1.22086 56 -0.00256 -0.97668 57 -0.00164 -0.73249 58 -0.00083 -0.48832 59 -0.00024 -0.24418 60 0.00000 0.00000 61 -0.00029 0.24417 62 -0.00134 0.48830 63 -0.00334 0.73248 64 -0.00639 0.97667 65 -0.01042 1.22086 66 -0.01524 1.46505 67 -0.02064 1.70924 68 -0.02641 1.95342 69 -0.03237 2.19761 70 -0.03839 2.44179 71 -0.04434 2.68598 72 -0.05010 2.93017 73 -0.05559 3.17435 74 -0.06070 3.41852 75 -0.06538 3.66268 76 -0.06954 3.90680 77 -0.07317 4.15085 78 -0.07624 4.39479 79 -0.07878 4.63858 80 -0.08088 4.88227 81 -0.08264 5.12602 82 -0.08411 5.36990 83 -0.08538 5.61387 84 -0.08646 5.85782 85 -0.08739 6.10172 86 -0.08821 6.34558 87 -0.08894 6.58947 88 -0.08962 6.83343 89 -0.09025 7.07748 90 -0.09086 7.32160 91 -0.09144 7.56577 92 -0.09201 7.80996 93 -0.09256 8.05416 94 -0.09309 8.29837 95 -0.09361 8.54258 96 -0.09412 8.78680 97 -0.09461 9.03102 98 -0.09509 9.27523 99 -0.09555 9.51945 100 -0.09600 9.76367 101 -0.09644 10.00789 102 -0.09687 10.25211 103 -0.09728 10.49632 104 -0.09768 10.74054 105 -0.09806 10.98476 106 -0.09844 11.22898 107 -0.09880 11.47320 108 -0.09915 11.71742 109 -0.09949 11.96163 110 -0.09982 12.20585 111 -0.10014 12.45007 112 -0.10044 12.69429 113 -0.10074 12.93851 114 -0.10102 13.18273 115 -0.10130 13.42695 116 -0.10156 13.67116 117 -0.10182 13.91538 118 -0.10206 14.15960 119 -0.10229 14.40382 120 -0.10252 14.64804 121 -0.10274 14.89226 122 -0.10294 15.13648 123 -0.10314 15.38070 124 -0.10333 15.62491 125 -0.10351 15.86913 126 -0.10368 16.11335 127 -0.10384 16.35757 128 -0.10400 16.60179 129 -0.10415 16.84600 130 -0.10429 17.09022 131 -0.10442 17.33444 132 -0.10455 17.57866 133 -0.10466 17.82288 134 -0.10477 18.06710 135 -0.10488 18.31132 136 -0.10497 18.55553 137 -0.10506 18.79975 138 -0.10515 19.04397 139 -0.10522 19.28819 140 -0.10529 19.53241 141 -0.10536 19.77663 142 -0.10541 20.02085 143 -0.10546 20.26507 144 -0.10551 20.50930 145 -0.10555 20.75352 -------------------------------------------------------------------------- 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 16 0 2.121708 -0.001354 0.890341 2 8 0 2.008455 0.002098 2.291032 3 8 0 3.134676 0.001246 -0.085235 4 6 0 -1.967893 1.416250 -0.194780 5 6 0 -0.943067 0.743810 -1.012084 6 6 0 -0.943216 -0.744021 -1.012246 7 6 0 -1.967979 -1.416432 -0.194840 8 6 0 -2.872455 -0.729226 0.528557 9 6 0 -2.872438 0.729070 0.528556 10 1 0 -1.958219 2.506361 -0.206856 11 1 0 -1.958349 -2.506541 -0.206929 12 1 0 -3.628522 -1.229011 1.132535 13 1 0 -3.628529 1.228878 1.132485 14 6 0 -0.057745 -1.470275 -1.714826 15 1 0 0.717097 -1.039576 -2.333794 16 1 0 -0.049868 -2.550085 -1.726365 17 6 0 -0.057253 1.470040 -1.714252 18 1 0 0.717703 1.039339 -2.333080 19 1 0 -0.049151 2.549856 -1.725542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.405267 0.000000 3 O 1.406363 2.629642 0.000000 4 C 4.462278 4.898003 5.296266 0.000000 5 C 3.683386 4.491347 4.247168 1.473237 0.000000 6 C 3.683090 4.492294 4.247820 2.526853 1.487831 7 C 4.461570 4.899369 5.297066 2.832682 2.526851 8 C 5.059877 5.240652 6.082429 2.438138 2.875056 9 C 5.060227 5.240031 6.082095 1.346712 2.469061 10 H 4.913072 5.314629 5.676968 1.090221 2.187582 11 H 4.911908 5.316824 5.678267 3.922821 3.499122 12 H 5.884807 5.885003 6.981214 3.393650 3.962711 13 H 5.885349 5.884115 6.980749 2.134116 3.470759 14 C 3.700627 4.741726 3.874596 3.780374 2.485922 15 H 3.666862 4.913421 3.461793 4.220857 2.771918 16 H 4.249579 5.185538 4.398171 4.664373 3.486795 17 C 3.700915 4.739652 3.872914 2.441768 1.343547 18 H 3.666703 4.911651 3.460087 3.453521 2.142551 19 H 4.250193 5.182440 4.395768 2.703676 2.137735 6 7 8 9 10 6 C 0.000000 7 C 1.473237 0.000000 8 C 2.469060 1.346712 0.000000 9 C 2.875060 2.438141 1.458296 0.000000 10 H 3.499124 3.922824 3.441756 2.129645 0.000000 11 H 2.187580 1.090219 2.129643 3.441755 5.012902 12 H 3.470759 2.134117 1.089133 2.184156 4.305448 13 H 3.962715 3.393654 2.184158 1.089133 2.493137 14 C 1.343548 2.441771 3.674849 4.218101 4.658262 15 H 2.142541 3.453516 4.601549 4.919951 4.924922 16 H 2.137733 2.703680 4.045639 4.878978 5.614121 17 C 2.485923 3.780372 4.218095 3.674846 2.638157 18 H 2.771936 4.220873 4.919962 4.601558 3.719347 19 H 3.486799 4.664374 4.878974 4.045635 2.439844 11 12 13 14 15 11 H 0.000000 12 H 2.493136 0.000000 13 H 4.305449 2.457889 0.000000 14 C 2.638162 4.573414 5.305007 0.000000 15 H 3.719349 5.561990 6.003785 1.081204 0.000000 16 H 2.439853 4.767107 5.938046 1.079900 1.799678 17 C 4.658261 5.305001 4.573410 2.940315 2.698449 18 H 4.924941 6.003796 5.561995 2.698466 2.078916 19 H 5.614123 5.938041 4.767100 4.020154 3.720367 16 17 18 19 16 H 0.000000 17 C 4.020150 0.000000 18 H 3.720381 1.081207 0.000000 19 H 5.099941 1.079905 1.799674 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3964365 0.5631961 0.5347098 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18904 -1.12186 -1.09415 -1.01718 -0.99465 Alpha occ. eigenvalues -- -0.90693 -0.84011 -0.77172 -0.73763 -0.72375 Alpha occ. eigenvalues -- -0.63252 -0.60973 -0.59671 -0.56233 -0.54734 Alpha occ. eigenvalues -- -0.54249 -0.53175 -0.52822 -0.51053 -0.49753 Alpha occ. eigenvalues -- -0.49089 -0.45240 -0.44290 -0.44192 -0.43091 Alpha occ. eigenvalues -- -0.40443 -0.40332 -0.35284 -0.32381 Alpha virt. eigenvalues -- -0.03312 -0.01611 0.01398 0.03362 0.03433 Alpha virt. eigenvalues -- 0.08980 0.11231 0.13537 0.13852 0.14949 Alpha virt. eigenvalues -- 0.16351 0.18498 0.19250 0.19411 0.20736 Alpha virt. eigenvalues -- 0.21035 0.21336 0.21540 0.21852 0.22034 Alpha virt. eigenvalues -- 0.22264 0.22367 0.23563 0.30594 0.31318 Alpha virt. eigenvalues -- 0.31589 0.32845 0.35398 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.856725 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.567730 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.576387 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.174287 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.946398 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.946318 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 4.174367 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.133004 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.133065 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847563 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.847570 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851647 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 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 0.851638 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.369109 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.836006 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841580 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.369042 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835999 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.841565 Mulliken charges: 1 1 S 1.143275 2 O -0.567730 3 O -0.576387 4 C -0.174287 5 C 0.053602 6 C 0.053682 7 C -0.174367 8 C -0.133004 9 C -0.133065 10 H 0.152437 11 H 0.152430 12 H 0.148353 13 H 0.148362 14 C -0.369109 15 H 0.163994 16 H 0.158420 17 C -0.369042 18 H 0.164001 19 H 0.158435 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.143275 2 O -0.567730 3 O -0.576387 4 C -0.021850 5 C 0.053602 6 C 0.053682 7 C -0.021937 8 C 0.015350 9 C 0.015298 14 C -0.046695 17 C -0.046607 APT charges: 1 1 S 1.143275 2 O -0.567730 3 O -0.576387 4 C -0.174287 5 C 0.053602 6 C 0.053682 7 C -0.174367 8 C -0.133004 9 C -0.133065 10 H 0.152437 11 H 0.152430 12 H 0.148353 13 H 0.148362 14 C -0.369109 15 H 0.163994 16 H 0.158420 17 C -0.369042 18 H 0.164001 19 H 0.158435 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.143275 2 O -0.567730 3 O -0.576387 4 C -0.021850 5 C 0.053602 6 C 0.053682 7 C -0.021937 8 C 0.015350 9 C 0.015298 14 C -0.046695 17 C -0.046607 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4970 Y= -0.0131 Z= -0.6500 Tot= 2.5802 N-N= 3.206010377977D+02 E-N=-5.697948247364D+02 KE=-3.403484671880D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.155 0.018 70.631 -51.861 0.030 77.923 This type of calculation cannot be archived. "ANNA, YOU MUSN'T SPEAK OF OXIDIZED MURIATIC ACID ANYMORE, FROM NOW ON YOU MUST SAY CHLORINE." -- JENS JACOB BERZELIUS, IN 1820, TO HIS COOK, WHO HAD COMPLAINED OF THE SMELL OF THE FLASK SHE WAS CLEANING. Job cpu time: 0 days 0 hours 12 minutes 29.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 15 10:26:59 2016.