Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9992. 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 24-Oct-2017 ****************************************** %chk=H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_IRC_PM 6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.57199 -0.37548 1.72973 C 0.20523 0.82203 1.13132 C -0.67968 -1.55409 0.05322 C 0.12159 -1.59851 1.18637 H 1.30608 -0.38725 2.53805 H 0.51536 -2.53883 1.5591 H -0.88461 -2.45354 -0.53026 H 0.62282 1.76271 1.49544 C -1.55995 -0.37654 -0.17962 C -1.05181 0.91381 0.35969 C -2.73067 -0.51417 -0.8166 C -1.67656 2.08654 0.17608 H -3.08713 -1.45515 -1.21116 H -3.41751 0.30331 -0.98665 H -2.59778 2.19387 -0.37595 H -1.31519 3.02147 0.5763 S 1.39784 0.37197 -0.78907 O 0.65245 -0.83883 -1.16813 O 2.75901 0.48636 -0.36699 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.571991 -0.375477 1.729734 2 6 0 0.205232 0.822032 1.131318 3 6 0 -0.679679 -1.554086 0.053222 4 6 0 0.121585 -1.598513 1.186367 5 1 0 1.306078 -0.387250 2.538046 6 1 0 0.515355 -2.538829 1.559101 7 1 0 -0.884608 -2.453535 -0.530264 8 1 0 0.622823 1.762708 1.495439 9 6 0 -1.559951 -0.376535 -0.179616 10 6 0 -1.051812 0.913805 0.359692 11 6 0 -2.730665 -0.514167 -0.816595 12 6 0 -1.676563 2.086542 0.176078 13 1 0 -3.087127 -1.455149 -1.211164 14 1 0 -3.417513 0.303306 -0.986649 15 1 0 -2.597777 2.193873 -0.375948 16 1 0 -1.315187 3.021467 0.576304 17 16 0 1.397842 0.371974 -0.789070 18 8 0 0.652448 -0.838829 -1.168126 19 8 0 2.759009 0.486355 -0.366993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388035 0.000000 3 C 2.401352 2.755231 0.000000 4 C 1.412066 2.422615 1.388530 0.000000 5 H 1.091966 2.157107 3.388080 2.167307 0.000000 6 H 2.170810 3.402141 2.159976 1.085440 2.492563 7 H 3.398175 3.831181 1.091540 2.165712 4.299205 8 H 2.151584 1.091713 3.844168 3.412414 2.485193 9 C 2.861957 2.504193 1.488529 2.487308 3.949674 10 C 2.485156 1.477832 2.514536 2.893440 3.463757 11 C 4.172597 3.768194 2.458568 3.650068 5.250240 12 C 3.678502 2.460208 3.776644 4.222991 4.538137 13 H 4.817024 4.638147 2.721078 4.008059 5.873435 14 H 4.873974 4.228373 3.467992 4.567727 5.934025 15 H 4.591610 3.465640 4.232078 4.921174 5.513043 16 H 4.053526 2.730793 4.648997 4.876547 4.726395 17 S 2.754104 2.304943 2.955547 3.068225 3.413875 18 O 2.935773 2.871568 1.943668 2.530331 3.790365 19 O 3.149931 2.979831 4.020517 3.703459 3.363547 6 7 8 9 10 6 H 0.000000 7 H 2.516469 0.000000 8 H 4.303350 4.914522 0.000000 9 C 3.464902 2.212006 3.485208 0.000000 10 C 3.976842 3.486970 2.194302 1.487964 0.000000 11 C 4.503314 2.692779 4.666427 1.339872 2.498260 12 C 5.302010 4.662447 2.670722 2.491358 1.341395 13 H 4.671895 2.512268 5.607498 2.135361 3.496003 14 H 5.479601 3.771481 4.961344 2.136357 2.789603 15 H 5.986190 4.955518 3.749701 2.778961 2.137697 16 H 5.935795 5.602280 2.486999 3.489662 2.135071 17 S 3.842586 3.641436 2.784560 3.111308 2.759355 18 O 3.216607 2.318768 3.723366 2.466896 2.882786 19 O 4.230314 4.684608 3.108218 4.408300 3.902966 11 12 13 14 15 11 C 0.000000 12 C 2.976612 0.000000 13 H 1.080832 4.056810 0.000000 14 H 1.081176 2.750049 1.803254 0.000000 15 H 2.746873 1.079300 3.775237 2.149225 0.000000 16 H 4.055176 1.079286 5.135650 3.775049 1.799092 17 S 4.222626 3.650099 4.861223 4.819896 4.410777 18 O 3.416787 3.973534 3.790267 4.231074 4.515395 19 O 5.598188 4.746559 6.217666 6.210226 5.622353 16 17 18 19 16 H 0.000000 17 S 4.030457 0.000000 18 O 4.670815 1.471509 0.000000 19 O 4.890366 1.429688 2.614484 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5588030 0.9422761 0.8590510 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7654308427 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644061609455E-02 A.U. after 20 cycles NFock= 19 Conv=0.93D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.42D-04 Max=5.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.56D-05 Max=3.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.55D-06 Max=8.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.98D-07 Max=7.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.44D-07 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=3.27D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.23D-09 Max=5.13D-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 -- -1.17073 -1.10936 -1.07008 -1.01844 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85086 -0.77493 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63636 -0.61213 -0.60350 -0.58617 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52823 -0.52117 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42662 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35053 -0.31414 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01497 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09706 0.13078 0.13465 0.14824 Alpha virt. eigenvalues -- 0.16324 0.16933 0.18462 0.19320 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22191 0.22623 0.23368 0.26996 0.28009 Alpha virt. eigenvalues -- 0.28578 0.29138 0.32245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996844 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.349693 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.877108 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.353769 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853435 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.827415 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854868 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.828585 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.008107 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.900569 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.327569 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.400771 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.841807 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839670 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838105 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838672 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.810139 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.624167 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.628708 Mulliken charges: 1 1 C 0.003156 2 C -0.349693 3 C 0.122892 4 C -0.353769 5 H 0.146565 6 H 0.172585 7 H 0.145132 8 H 0.171415 9 C -0.008107 10 C 0.099431 11 C -0.327569 12 C -0.400771 13 H 0.158193 14 H 0.160330 15 H 0.161895 16 H 0.161328 17 S 1.189861 18 O -0.624167 19 O -0.628708 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149721 2 C -0.178277 3 C 0.268025 4 C -0.181185 9 C -0.008107 10 C 0.099431 11 C -0.009046 12 C -0.077548 17 S 1.189861 18 O -0.624167 19 O -0.628708 APT charges: 1 1 C 0.003156 2 C -0.349693 3 C 0.122892 4 C -0.353769 5 H 0.146565 6 H 0.172585 7 H 0.145132 8 H 0.171415 9 C -0.008107 10 C 0.099431 11 C -0.327569 12 C -0.400771 13 H 0.158193 14 H 0.160330 15 H 0.161895 16 H 0.161328 17 S 1.189861 18 O -0.624167 19 O -0.628708 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.149721 2 C -0.178277 3 C 0.268025 4 C -0.181185 9 C -0.008107 10 C 0.099431 11 C -0.009046 12 C -0.077548 17 S 1.189861 18 O -0.624167 19 O -0.628708 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4733 Y= 0.3386 Z= 0.0814 Tot= 2.4977 N-N= 3.477654308427D+02 E-N=-6.237584521999D+02 KE=-3.449013996911D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 95.244 15.576 98.098 20.916 3.372 65.975 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000712 -0.000009013 0.000005130 2 6 0.000000391 0.000003382 -0.000004693 3 6 0.000001947 0.000000200 -0.000007654 4 6 0.000001353 0.000003719 0.000004747 5 1 -0.000000068 0.000000111 0.000000145 6 1 -0.000000287 -0.000000364 0.000000323 7 1 0.000001470 -0.000000225 -0.000000779 8 1 0.000000464 0.000000842 0.000000611 9 6 -0.000000105 -0.000000121 -0.000000698 10 6 -0.000004790 0.000000902 0.000001099 11 6 -0.000000871 0.000000189 0.000001635 12 6 0.000001012 -0.000000286 -0.000000362 13 1 -0.000000151 -0.000000272 -0.000000086 14 1 0.000000109 -0.000000133 -0.000000017 15 1 -0.000000073 0.000000027 -0.000000364 16 1 -0.000000129 0.000000029 0.000000115 17 16 0.000004751 0.000005002 -0.000002768 18 8 -0.000007527 -0.000003810 0.000004359 19 8 0.000003215 -0.000000179 -0.000000744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009013 RMS 0.000002758 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 0.3033 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.519913 -0.377281 1.746976 2 6 0 0.163599 0.824075 1.132361 3 6 0 -0.713081 -1.542279 0.051538 4 6 0 0.073124 -1.592967 1.206167 5 1 0 1.244243 -0.381752 2.564195 6 1 0 0.450499 -2.537969 1.583192 7 1 0 -0.921721 -2.445809 -0.525205 8 1 0 0.576697 1.763041 1.505996 9 6 0 -1.611206 -0.372343 -0.163730 10 6 0 -1.103203 0.917486 0.376737 11 6 0 -2.782860 -0.512658 -0.797481 12 6 0 -1.729139 2.089668 0.194984 13 1 0 -3.137212 -1.453276 -1.194850 14 1 0 -3.473501 0.303228 -0.961466 15 1 0 -2.652312 2.196652 -0.353577 16 1 0 -1.366675 3.024688 0.593881 17 16 0 1.341308 0.376800 -0.765347 18 8 0 0.586437 -0.844798 -1.135918 19 8 0 2.706011 0.486935 -0.348191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395696 0.000000 3 C 2.398333 2.745246 0.000000 4 C 1.403562 2.419860 1.397804 0.000000 5 H 1.092026 2.161471 3.389894 2.163978 0.000000 6 H 2.167998 3.404247 2.165937 1.085168 2.498333 7 H 3.394101 3.823295 1.092030 2.171337 4.300712 8 H 2.154594 1.091747 3.834595 3.406798 2.483050 9 C 2.862253 2.502239 1.490543 2.490684 3.949082 10 C 2.487666 1.477999 2.511651 2.893799 3.461718 11 C 4.171438 3.767329 2.462710 3.652166 5.247433 12 C 3.681406 2.462287 3.774121 4.222848 4.534543 13 H 4.815254 4.636550 2.727236 4.011316 5.871604 14 H 4.872997 4.228935 3.471598 4.568669 5.929299 15 H 4.593525 3.467180 4.231352 4.921587 5.508602 16 H 4.057368 2.733934 4.645267 4.875515 4.722590 17 S 2.748653 2.277794 2.927572 3.061885 3.416237 18 O 2.921313 2.847633 1.893482 2.511694 3.786549 19 O 3.148907 2.961343 3.995958 3.697852 3.372443 6 7 8 9 10 6 H 0.000000 7 H 2.517304 0.000000 8 H 4.303553 4.907693 0.000000 9 C 3.462990 2.214794 3.483500 0.000000 10 C 3.976140 3.486859 2.193685 1.487895 0.000000 11 C 4.497121 2.697229 4.665987 1.339441 2.499069 12 C 5.300280 4.662740 2.672512 2.490800 1.341209 13 H 4.665378 2.518322 5.606460 2.135491 3.496798 14 H 5.472244 3.776123 4.962210 2.135631 2.790414 15 H 5.982904 4.957504 3.751338 2.778431 2.137607 16 H 5.934981 5.601488 2.490061 3.489067 2.134682 17 S 3.847734 3.625754 2.768626 3.104915 2.751787 18 O 3.206067 2.282706 3.712226 2.449081 2.872047 19 O 4.238822 4.668272 3.098456 4.405763 3.901410 11 12 13 14 15 11 C 0.000000 12 C 2.977821 0.000000 13 H 1.080847 4.057926 0.000000 14 H 1.081455 2.751644 1.803570 0.000000 15 H 2.748537 1.079173 3.776883 2.151496 0.000000 16 H 4.056388 1.079241 5.136781 3.776793 1.798939 17 S 4.219115 3.644694 4.857036 4.819363 4.407995 18 O 3.402502 3.967906 3.773498 4.222735 4.511316 19 O 5.597209 4.747035 6.214862 6.212586 5.624481 16 17 18 19 16 H 0.000000 17 S 4.023926 0.000000 18 O 4.666880 1.483056 0.000000 19 O 4.890241 1.431280 2.624237 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5650409 0.9463880 0.8609643 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.1025550488 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_IRC_PM6.chk" B after Tr= -0.098278 0.005088 0.033909 Rot= 1.000000 -0.000015 0.000027 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.603976074353E-02 A.U. after 16 cycles NFock= 15 Conv=0.21D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.93D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.66D-04 Max=5.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.16D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.63D-06 Max=7.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.18D-06 Max=2.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.37D-07 Max=8.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.64D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.68D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.81D-09 Max=6.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074219 -0.001369563 0.000062644 2 6 0.001960760 0.000169042 -0.003540552 3 6 0.003632143 0.002009538 -0.004350554 4 6 0.000996333 0.000637345 0.000836173 5 1 -0.000229630 0.000059196 0.000107066 6 1 -0.000272792 0.000021933 0.000087833 7 1 0.000140583 0.000023094 -0.000135464 8 1 0.000058011 -0.000043086 -0.000073874 9 6 -0.000045673 0.000197245 -0.000287668 10 6 0.000040879 0.000189872 -0.000073895 11 6 -0.000005580 -0.000189997 0.000231931 12 6 -0.000089275 0.000054849 0.000177628 13 1 0.000027258 -0.000006867 -0.000015966 14 1 -0.000044117 -0.000052661 0.000097875 15 1 -0.000034066 0.000001533 0.000058677 16 1 0.000006608 0.000009263 -0.000002858 17 16 -0.001912049 0.001758314 0.003121862 18 8 -0.004099234 -0.002977589 0.003425952 19 8 -0.000204377 -0.000491461 0.000273189 ------------------------------------------------------------------- Cartesian Forces: Max 0.004350554 RMS 0.001397538 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 = 0.000005728 at pt 43 Maximum DWI gradient std dev = 0.037718242 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 0.30319 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.519991 -0.382600 1.746876 2 6 0 0.173511 0.823675 1.115523 3 6 0 -0.694583 -1.532643 0.031412 4 6 0 0.077128 -1.589958 1.208966 5 1 0 1.233394 -0.378501 2.573452 6 1 0 0.436069 -2.540058 1.589956 7 1 0 -0.910874 -2.442237 -0.534330 8 1 0 0.580496 1.760564 1.501073 9 6 0 -1.611249 -0.371068 -0.164968 10 6 0 -1.103121 0.918271 0.376513 11 6 0 -2.783176 -0.513585 -0.796544 12 6 0 -1.729681 2.090024 0.195727 13 1 0 -3.135798 -1.453838 -1.196347 14 1 0 -3.476759 0.301059 -0.955839 15 1 0 -2.654265 2.196823 -0.350251 16 1 0 -1.366199 3.025146 0.593367 17 16 0 1.337437 0.379620 -0.759849 18 8 0 0.571789 -0.855011 -1.123035 19 8 0 2.705515 0.485189 -0.347082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404905 0.000000 3 C 2.395956 2.735163 0.000000 4 C 1.393982 2.417363 1.409063 0.000000 5 H 1.091873 2.166596 3.392802 2.160185 0.000000 6 H 2.164784 3.407158 2.173090 1.084750 2.505059 7 H 3.390189 3.816293 1.092798 2.177524 4.302929 8 H 2.158063 1.091809 3.825042 3.400692 2.480297 9 C 2.863122 2.500487 1.492681 2.494795 3.948543 10 C 2.490914 1.478131 2.508581 2.894335 3.459402 11 C 4.170978 3.766466 2.467025 3.655406 5.244803 12 C 3.685235 2.464103 3.771226 4.222970 4.530674 13 H 4.814032 4.635012 2.733703 4.015838 5.870057 14 H 4.872994 4.229437 3.475289 4.570824 5.924798 15 H 4.596441 3.468478 4.230240 4.922537 5.504019 16 H 4.062146 2.736754 4.641153 4.874560 4.718414 17 S 2.744607 2.251428 2.900335 3.056771 3.420009 18 O 2.908994 2.826261 1.842723 2.494608 3.785340 19 O 3.148688 2.943609 3.971847 3.692688 3.382694 6 7 8 9 10 6 H 0.000000 7 H 2.517223 0.000000 8 H 4.303965 4.902101 0.000000 9 C 3.460605 2.217362 3.481853 0.000000 10 C 3.975121 3.487063 2.192866 1.487882 0.000000 11 C 4.490603 2.700736 4.665307 1.338885 2.499772 12 C 5.298302 4.663134 2.673834 2.490201 1.340994 13 H 4.658496 2.522992 5.605292 2.135505 3.497508 14 H 5.464727 3.779829 4.962649 2.134797 2.791105 15 H 5.979348 4.959251 3.752520 2.777818 2.137505 16 H 5.934042 5.601009 2.492533 3.488465 2.134281 17 S 3.854681 3.615058 2.755310 3.100349 2.745503 18 O 3.196580 2.250367 3.705031 2.432642 2.863301 19 O 4.249073 4.656518 3.091596 4.404633 3.900879 11 12 13 14 15 11 C 0.000000 12 C 2.978797 0.000000 13 H 1.080861 4.058816 0.000000 14 H 1.081700 2.752958 1.803818 0.000000 15 H 2.749928 1.079052 3.778237 2.153405 0.000000 16 H 4.057375 1.079208 5.137689 3.778247 1.798791 17 S 4.216470 3.639481 4.854063 4.818824 4.404961 18 O 3.388061 3.963474 3.756350 4.213690 4.507583 19 O 5.596901 4.747748 6.213052 6.214901 5.626451 16 17 18 19 16 H 0.000000 17 S 4.017418 0.000000 18 O 4.664488 1.497476 0.000000 19 O 4.890264 1.432885 2.636480 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5703474 0.9499621 0.8625518 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.3873116327 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_IRC_PM6.chk" B after Tr= -0.000148 0.000001 0.000105 Rot= 1.000000 -0.000001 0.000039 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.468010044392E-02 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=7.40D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.79D-04 Max=4.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.98D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.16D-05 Max=3.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=6.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.41D-07 Max=9.43D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.76D-07 Max=1.72D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.87D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.87D-09 Max=8.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000180272 -0.002530441 0.000169600 2 6 0.004558226 0.000002304 -0.007852385 3 6 0.008479575 0.004531187 -0.009520075 4 6 0.001945997 0.001225744 0.001451899 5 1 -0.000488910 0.000137458 0.000312901 6 1 -0.000607605 -0.000018050 0.000234151 7 1 0.000369373 0.000124542 -0.000307270 8 1 0.000143308 -0.000107421 -0.000188007 9 6 -0.000100986 0.000511507 -0.000549321 10 6 -0.000000007 0.000369351 -0.000113183 11 6 -0.000104616 -0.000404304 0.000455981 12 6 -0.000215265 0.000142225 0.000363015 13 1 0.000059589 -0.000015221 -0.000051032 14 1 -0.000115524 -0.000097298 0.000212497 15 1 -0.000080877 0.000003599 0.000125060 16 1 0.000020258 0.000023411 -0.000019777 17 16 -0.004497751 0.003898601 0.006874382 18 8 -0.009208599 -0.006726094 0.007703568 19 8 -0.000336459 -0.001071100 0.000697994 ------------------------------------------------------------------- Cartesian Forces: Max 0.009520075 RMS 0.003122298 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 = 0.000004619 at pt 69 Maximum DWI gradient std dev = 0.012266628 at pt 67 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 0.60634 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520231 -0.387934 1.747121 2 6 0 0.183322 0.823418 1.098770 3 6 0 -0.676225 -1.522899 0.011193 4 6 0 0.081182 -1.587127 1.211937 5 1 0 1.221975 -0.374964 2.583130 6 1 0 0.420936 -2.542206 1.596768 7 1 0 -0.901593 -2.439074 -0.542085 8 1 0 0.583998 1.758105 1.496515 9 6 0 -1.611501 -0.369904 -0.165985 10 6 0 -1.103182 0.918986 0.376377 11 6 0 -2.783501 -0.514434 -0.795643 12 6 0 -1.730172 2.090356 0.196452 13 1 0 -3.134426 -1.454335 -1.197776 14 1 0 -3.479844 0.298961 -0.950661 15 1 0 -2.656137 2.196956 -0.347098 16 1 0 -1.365664 3.025636 0.592749 17 16 0 1.333793 0.382801 -0.754396 18 8 0 0.556996 -0.865958 -1.110828 19 8 0 2.705142 0.483509 -0.345879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414652 0.000000 3 C 2.394389 2.725225 0.000000 4 C 1.384648 2.415361 1.421118 0.000000 5 H 1.091569 2.172152 3.396436 2.156598 0.000000 6 H 2.161795 3.410556 2.181008 1.084299 2.512273 7 H 3.386624 3.809633 1.093748 2.183633 4.305468 8 H 2.161562 1.091962 3.815669 3.394758 2.477445 9 C 2.864364 2.499003 1.495169 2.499096 3.947942 10 C 2.494484 1.478539 2.505684 2.895079 3.456938 11 C 4.170887 3.765725 2.471558 3.658888 5.242079 12 C 3.689282 2.465921 3.768386 4.223280 4.526500 13 H 4.813122 4.633545 2.740266 4.020508 5.868434 14 H 4.873444 4.230131 3.479169 4.573300 5.920216 15 H 4.599643 3.469823 4.229154 4.923697 5.499160 16 H 4.067140 2.739558 4.637100 4.873842 4.713976 17 S 2.741077 2.225298 2.873672 3.052231 3.424294 18 O 2.897885 2.806412 1.792021 2.478250 3.785314 19 O 3.148635 2.926111 3.948015 3.687749 3.393502 6 7 8 9 10 6 H 0.000000 7 H 2.516825 0.000000 8 H 4.304569 4.896854 0.000000 9 C 3.457889 2.219659 3.480308 0.000000 10 C 3.973933 3.487231 2.192123 1.487879 0.000000 11 C 4.483738 2.703721 4.664597 1.338260 2.500359 12 C 5.296110 4.663445 2.675058 2.489643 1.340745 13 H 4.651186 2.526892 5.604074 2.135388 3.498080 14 H 5.456896 3.783008 4.963122 2.133964 2.791771 15 H 5.975504 4.960768 3.753661 2.777199 2.137356 16 H 5.933031 5.600559 2.494916 3.487951 2.133937 17 S 3.862246 3.606245 2.742308 3.096378 2.739524 18 O 3.187381 2.219380 3.699280 2.416854 2.855520 19 O 4.259863 4.646346 3.085168 4.403872 3.900593 11 12 13 14 15 11 C 0.000000 12 C 2.979712 0.000000 13 H 1.080867 4.059635 0.000000 14 H 1.081914 2.754327 1.804004 0.000000 15 H 2.751190 1.078992 3.779463 2.155264 0.000000 16 H 4.058323 1.079197 5.138544 3.779765 1.798706 17 S 4.214124 3.634245 4.851457 4.818367 4.401886 18 O 3.373697 3.959787 3.739029 4.204613 4.504326 19 O 5.596729 4.748482 6.211402 6.217224 5.628429 16 17 18 19 16 H 0.000000 17 S 4.010791 0.000000 18 O 4.662971 1.513227 0.000000 19 O 4.890285 1.434442 2.649668 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5751753 0.9533176 0.8639773 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.6504318931 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_IRC_PM6.chk" B after Tr= -0.000178 -0.000001 0.000122 Rot= 1.000000 0.000006 0.000042 0.000011 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.222754455041E-02 A.U. after 16 cycles NFock= 15 Conv=0.30D-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=1.39D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.67D-03 Max=6.55D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.73D-04 Max=4.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.57D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.99D-07 Max=8.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=1.69D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=3.72D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.34D-09 Max=8.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000346550 -0.003658142 0.000417569 2 6 0.007315795 -0.000201821 -0.012378341 3 6 0.013598183 0.007244013 -0.014914147 4 6 0.002887953 0.001753743 0.002076326 5 1 -0.000787054 0.000236438 0.000561652 6 1 -0.000998332 -0.000071251 0.000394421 7 1 0.000533410 0.000200837 -0.000427686 8 1 0.000225610 -0.000165717 -0.000292503 9 6 -0.000249681 0.000800217 -0.000717471 10 6 -0.000109176 0.000520069 -0.000128286 11 6 -0.000231557 -0.000603975 0.000688611 12 6 -0.000324338 0.000227635 0.000564184 13 1 0.000091586 -0.000022564 -0.000084888 14 1 -0.000183210 -0.000146231 0.000318720 15 1 -0.000126545 0.000004005 0.000194233 16 1 0.000037491 0.000038985 -0.000041899 17 16 -0.007033765 0.006680608 0.010822547 18 8 -0.014617859 -0.011163871 0.011725359 19 8 -0.000375059 -0.001672975 0.001221599 ------------------------------------------------------------------- Cartesian Forces: Max 0.014914147 RMS 0.004944256 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 = 0.000002571 at pt 17 Maximum DWI gradient std dev = 0.006570287 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 0.90953 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520615 -0.392951 1.747659 2 6 0 0.193230 0.823114 1.082029 3 6 0 -0.657858 -1.513083 -0.008925 4 6 0 0.085076 -1.584586 1.214780 5 1 0 1.209808 -0.371082 2.593291 6 1 0 0.404925 -2.544381 1.603607 7 1 0 -0.893473 -2.436080 -0.548771 8 1 0 0.587621 1.755639 1.491810 9 6 0 -1.611867 -0.368819 -0.166865 10 6 0 -1.103346 0.919641 0.376228 11 6 0 -2.783845 -0.515249 -0.794719 12 6 0 -1.730607 2.090676 0.197217 13 1 0 -3.133001 -1.454796 -1.199193 14 1 0 -3.482908 0.296792 -0.945647 15 1 0 -2.658063 2.197011 -0.343871 16 1 0 -1.365023 3.026196 0.591984 17 16 0 1.330227 0.386310 -0.748913 18 8 0 0.542217 -0.877495 -1.099192 19 8 0 2.704829 0.481807 -0.344586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424450 0.000000 3 C 2.393550 2.715206 0.000000 4 C 1.376099 2.413781 1.433359 0.000000 5 H 1.091128 2.177946 3.400569 2.153580 0.000000 6 H 2.159349 3.414217 2.189371 1.083834 2.520028 7 H 3.383432 3.802995 1.094930 2.189226 4.308197 8 H 2.164807 1.092277 3.806306 3.389159 2.474535 9 C 2.865915 2.497762 1.498138 2.503328 3.947192 10 C 2.498194 1.479386 2.502988 2.895975 3.454276 11 C 4.171102 3.765152 2.476482 3.662277 5.239147 12 C 3.693274 2.467945 3.765682 4.223705 4.521887 13 H 4.812521 4.632132 2.747083 4.024938 5.866631 14 H 4.874202 4.231132 3.483390 4.575756 5.915381 15 H 4.602868 3.471405 4.228215 4.924904 5.493856 16 H 4.072073 2.742602 4.633166 4.873394 4.709192 17 S 2.737808 2.199070 2.847413 3.048102 3.429063 18 O 2.887873 2.787757 1.741503 2.462402 3.786366 19 O 3.148568 2.908582 3.924273 3.683030 3.404942 6 7 8 9 10 6 H 0.000000 7 H 2.516008 0.000000 8 H 4.305351 4.891638 0.000000 9 C 3.454721 2.221601 3.478832 0.000000 10 C 3.972504 3.487196 2.191526 1.487842 0.000000 11 C 4.476337 2.706213 4.663896 1.337599 2.500820 12 C 5.293598 4.663562 2.676266 2.489130 1.340456 13 H 4.643253 2.530109 5.602804 2.135156 3.498485 14 H 5.448505 3.785668 4.963732 2.133151 2.792420 15 H 5.971212 4.961985 3.754863 2.776570 2.137139 16 H 5.931899 5.600012 2.497363 3.487536 2.133682 17 S 3.870334 3.598719 2.728987 3.092721 2.733618 18 O 3.178440 2.189373 3.694422 2.401679 2.848586 19 O 4.271162 4.637190 3.078567 4.403297 3.900446 11 12 13 14 15 11 C 0.000000 12 C 2.980619 0.000000 13 H 1.080859 4.060423 0.000000 14 H 1.082072 2.755851 1.804101 0.000000 15 H 2.752352 1.079008 3.780586 2.157159 0.000000 16 H 4.059289 1.079208 5.139391 3.781454 1.798701 17 S 4.211947 3.628874 4.849002 4.817987 4.398768 18 O 3.359555 3.956822 3.721626 4.195731 4.501654 19 O 5.596631 4.749221 6.209754 6.219615 5.630501 16 17 18 19 16 H 0.000000 17 S 4.003921 0.000000 18 O 4.662236 1.529987 0.000000 19 O 4.890274 1.436012 2.663461 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5796632 0.9565323 0.8652828 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.9003320301 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_IRC_PM6.chk" B after Tr= -0.000205 -0.000001 0.000136 Rot= 1.000000 0.000012 0.000045 0.000014 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127153003586E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-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=1.38D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=5.99D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.51D-04 Max=4.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=6.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.47D-06 Max=4.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.18D-07 Max=5.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.37D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=3.13D-08 Max=2.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.25D-09 Max=7.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000556012 -0.004368778 0.000754067 2 6 0.009858335 -0.000448225 -0.016382015 3 6 0.018013965 0.009591044 -0.019438389 4 6 0.003557031 0.002037173 0.002453449 5 1 -0.001088679 0.000343338 0.000803630 6 1 -0.001388371 -0.000113927 0.000529398 7 1 0.000628962 0.000262149 -0.000493825 8 1 0.000321516 -0.000215705 -0.000416430 9 6 -0.000374898 0.001016255 -0.000835321 10 6 -0.000208398 0.000622590 -0.000213195 11 6 -0.000351738 -0.000790617 0.000941681 12 6 -0.000386799 0.000304826 0.000801270 13 1 0.000126630 -0.000030555 -0.000115174 14 1 -0.000249401 -0.000198695 0.000418242 15 1 -0.000173500 -0.000001089 0.000274381 16 1 0.000059507 0.000055790 -0.000069660 17 16 -0.009319480 0.009629598 0.014478803 18 8 -0.019147574 -0.015399721 0.014768588 19 8 -0.000433121 -0.002295449 0.001740500 ------------------------------------------------------------------- Cartesian Forces: Max 0.019438389 RMS 0.006533281 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 = 0.000006736 at pt 27 Maximum DWI gradient std dev = 0.005463671 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 1.21274 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.521122 -0.397442 1.748414 2 6 0 0.203425 0.822632 1.065150 3 6 0 -0.639465 -1.503261 -0.028760 4 6 0 0.088675 -1.582378 1.217288 5 1 0 1.196695 -0.366764 2.603979 6 1 0 0.387849 -2.546526 1.610426 7 1 0 -0.886240 -2.433096 -0.554627 8 1 0 0.591751 1.753153 1.486452 9 6 0 -1.612247 -0.367788 -0.167686 10 6 0 -1.103544 0.920248 0.375969 11 6 0 -2.784211 -0.516078 -0.793714 12 6 0 -1.730983 2.090994 0.198083 13 1 0 -3.131428 -1.455260 -1.200639 14 1 0 -3.486102 0.294416 -0.940506 15 1 0 -2.660173 2.196956 -0.340286 16 1 0 -1.364226 3.026852 0.591037 17 16 0 1.326598 0.390159 -0.743290 18 8 0 0.527633 -0.889530 -1.088113 19 8 0 2.704500 0.479981 -0.343200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434002 0.000000 3 C 2.393354 2.704974 0.000000 4 C 1.368641 2.412548 1.445366 0.000000 5 H 1.090565 2.183860 3.405058 2.151356 0.000000 6 H 2.157629 3.417977 2.197887 1.083349 2.528387 7 H 3.380614 3.796158 1.096370 2.194053 4.311048 8 H 2.167643 1.092777 3.796840 3.383977 2.471614 9 C 2.867679 2.496728 1.501634 2.507293 3.946173 10 C 2.501889 1.480766 2.500514 2.896953 3.451308 11 C 4.171537 3.764770 2.481859 3.665325 5.235860 12 C 3.697001 2.470320 3.763182 4.224168 4.516659 13 H 4.812174 4.630750 2.754176 4.028846 5.864520 14 H 4.875121 4.232527 3.488017 4.577932 5.910086 15 H 4.605888 3.473357 4.227519 4.926009 5.487876 16 H 4.076745 2.746070 4.629401 4.873204 4.703922 17 S 2.734538 2.172327 2.821524 3.044211 3.434242 18 O 2.878902 2.770045 1.691453 2.446956 3.788465 19 O 3.148310 2.890715 3.900542 3.678449 3.417062 6 7 8 9 10 6 H 0.000000 7 H 2.514682 0.000000 8 H 4.306296 4.886220 0.000000 9 C 3.450937 2.223130 3.477380 0.000000 10 C 3.970725 3.486853 2.191102 1.487742 0.000000 11 C 4.468174 2.708213 4.663227 1.336937 2.501166 12 C 5.290629 4.663427 2.677522 2.488673 1.340138 13 H 4.634465 2.532660 5.601467 2.134830 3.498720 14 H 5.439274 3.787810 4.964567 2.132392 2.793091 15 H 5.966267 4.962878 3.756187 2.775942 2.136843 16 H 5.930554 5.599291 2.499985 3.487228 2.133540 17 S 3.878833 3.592077 2.714683 3.089113 2.727513 18 O 3.169745 2.160148 3.690023 2.387151 2.842458 19 O 4.282905 4.628622 3.071205 4.402707 3.900286 11 12 13 14 15 11 C 0.000000 12 C 2.981572 0.000000 13 H 1.080838 4.061230 0.000000 14 H 1.082173 2.757630 1.804114 0.000000 15 H 2.753458 1.079103 3.781662 2.159185 0.000000 16 H 4.060326 1.079238 5.140276 3.783410 1.798769 17 S 4.209818 3.623235 4.846518 4.817691 4.395598 18 O 3.345811 3.954639 3.704247 4.187313 4.499750 19 O 5.596521 4.749932 6.207932 6.222119 5.632737 16 17 18 19 16 H 0.000000 17 S 3.996639 0.000000 18 O 4.662266 1.547531 0.000000 19 O 4.890182 1.437621 2.677537 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5839317 0.9596830 0.8665040 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.1438602914 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_IRC_PM6.chk" B after Tr= -0.000231 0.000000 0.000146 Rot= 1.000000 0.000018 0.000046 0.000018 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.558178234564E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-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=1.36D-02 Max=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=4.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.95D-05 Max=5.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=3.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.32D-07 Max=5.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=9.93D-08 Max=9.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.06D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.21D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000742588 -0.004450392 0.001050008 2 6 0.011902131 -0.000787468 -0.019338626 3 6 0.020904316 0.011088667 -0.022153879 4 6 0.003772014 0.002044031 0.002419271 5 1 -0.001358135 0.000445210 0.000996959 6 1 -0.001722842 -0.000132904 0.000615624 7 1 0.000657138 0.000306001 -0.000508767 8 1 0.000437511 -0.000251030 -0.000568562 9 6 -0.000390096 0.001143178 -0.000931032 10 6 -0.000222236 0.000671220 -0.000412832 11 6 -0.000445718 -0.000968841 0.001214129 12 6 -0.000388901 0.000364392 0.001079517 13 1 0.000164180 -0.000040082 -0.000139923 14 1 -0.000311766 -0.000253444 0.000512054 15 1 -0.000221815 -0.000012749 0.000369718 16 1 0.000086218 0.000072184 -0.000100834 17 16 -0.011256793 0.012273751 0.017445644 18 8 -0.021765559 -0.018577485 0.016274946 19 8 -0.000582233 -0.002934237 0.002176585 ------------------------------------------------------------------- Cartesian Forces: Max 0.022153879 RMS 0.007617340 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 = 0.000009401 at pt 28 Maximum DWI gradient std dev = 0.004710034 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 1.51594 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.521712 -0.401305 1.749298 2 6 0 0.214127 0.821872 1.047878 3 6 0 -0.621167 -1.493549 -0.048104 4 6 0 0.091901 -1.580476 1.219352 5 1 0 1.182357 -0.361889 2.615255 6 1 0 0.369455 -2.548563 1.617228 7 1 0 -0.879743 -2.430063 -0.559815 8 1 0 0.596763 1.750625 1.479937 9 6 0 -1.612551 -0.366791 -0.168508 10 6 0 -1.103682 0.920821 0.375508 11 6 0 -2.784603 -0.516976 -0.792564 12 6 0 -1.731295 2.091317 0.199124 13 1 0 -3.129618 -1.455778 -1.202153 14 1 0 -3.489579 0.291693 -0.934937 15 1 0 -2.662602 2.196756 -0.336010 16 1 0 -1.363206 3.027621 0.589870 17 16 0 1.322760 0.394404 -0.737390 18 8 0 0.513511 -0.901985 -1.077677 19 8 0 2.704065 0.477917 -0.341704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443177 0.000000 3 C 2.393705 2.694452 0.000000 4 C 1.362360 2.411560 1.456868 0.000000 5 H 1.089903 2.189847 3.409815 2.150022 0.000000 6 H 2.156697 3.421713 2.206290 1.082836 2.537402 7 H 3.378156 3.788973 1.098075 2.198027 4.314009 8 H 2.170021 1.093465 3.787206 3.379205 2.468722 9 C 2.869538 2.495850 1.505630 2.510845 3.944727 10 C 2.505438 1.482732 2.498290 2.897926 3.447867 11 C 4.172068 3.764588 2.487644 3.667848 5.232022 12 C 3.700303 2.473164 3.760953 4.224568 4.510574 13 H 4.811983 4.629359 2.761445 4.032048 5.861939 14 H 4.876045 4.234393 3.493043 4.579626 5.904068 15 H 4.608501 3.475776 4.227138 4.926856 5.480907 16 H 4.081019 2.750105 4.625863 4.873206 4.697963 17 S 2.731016 2.144523 2.796128 3.040395 3.439756 18 O 2.870981 2.753053 1.642395 2.431963 3.791676 19 O 3.147695 2.872113 3.876860 3.673864 3.429938 6 7 8 9 10 6 H 0.000000 7 H 2.512778 0.000000 8 H 4.307382 4.880452 0.000000 9 C 3.446350 2.224234 3.475901 0.000000 10 C 3.968454 3.486173 2.190856 1.487564 0.000000 11 C 4.458982 2.709717 4.662608 1.336304 2.501429 12 C 5.287027 4.663047 2.678882 2.488282 1.339802 13 H 4.624564 2.534515 5.600049 2.134434 3.498807 14 H 5.428880 3.789448 4.965711 2.131725 2.793845 15 H 5.960415 4.963479 3.757679 2.775326 2.136468 16 H 5.928862 5.598377 2.502881 3.487025 2.133521 17 S 3.887682 3.586107 2.698694 3.085303 2.720897 18 O 3.161405 2.131750 3.685737 2.373427 2.837196 19 O 4.295043 4.620346 3.062496 4.401897 3.899935 11 12 13 14 15 11 C 0.000000 12 C 2.982632 0.000000 13 H 1.080809 4.062114 0.000000 14 H 1.082224 2.759765 1.804061 0.000000 15 H 2.754572 1.079267 3.782765 2.161450 0.000000 16 H 4.061485 1.079276 5.141247 3.785736 1.798894 17 S 4.207622 3.617157 4.843846 4.817487 4.392344 18 O 3.332728 3.953382 3.687081 4.179709 4.498884 19 O 5.596299 4.750576 6.205756 6.224775 5.635206 16 17 18 19 16 H 0.000000 17 S 3.988718 0.000000 18 O 4.663109 1.565664 0.000000 19 O 4.889940 1.439287 2.691526 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5880867 0.9628419 0.8676714 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.3862271791 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_IRC_PM6.chk" B after Tr= -0.000258 0.000002 0.000156 Rot= 1.000000 0.000025 0.000046 0.000021 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.103368403935E-01 A.U. after 15 cycles NFock= 14 Conv=0.65D-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=1.35D-02 Max=9.01D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=5.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.92D-04 Max=4.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=4.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=3.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=9.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.04D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=1.04D-07 Max=7.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.88D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.68D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000837472 -0.003946771 0.001187656 2 6 0.013267977 -0.001207451 -0.021022962 3 6 0.021686367 0.011411030 -0.022554938 4 6 0.003513175 0.001860044 0.002017728 5 1 -0.001568437 0.000531743 0.001111628 6 1 -0.001960518 -0.000120578 0.000646613 7 1 0.000619834 0.000323090 -0.000476088 8 1 0.000566654 -0.000267935 -0.000739404 9 6 -0.000264348 0.001181870 -0.001012057 10 6 -0.000090394 0.000672126 -0.000724864 11 6 -0.000502935 -0.001142804 0.001496783 12 6 -0.000329083 0.000395735 0.001393495 13 1 0.000200555 -0.000051763 -0.000155892 14 1 -0.000365408 -0.000306965 0.000597582 15 1 -0.000269238 -0.000029495 0.000480119 16 1 0.000116781 0.000085605 -0.000131035 17 16 -0.012758515 0.014337740 0.019478712 18 8 -0.021844771 -0.020144556 0.015915981 19 8 -0.000855168 -0.003580665 0.002490942 ------------------------------------------------------------------- Cartesian Forces: Max 0.022554938 RMS 0.008046454 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 = 0.000010603 at pt 19 Maximum DWI gradient std dev = 0.004272150 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 1.81912 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.522328 -0.404499 1.750204 2 6 0 0.225611 0.820742 1.029829 3 6 0 -0.603262 -1.484150 -0.066678 4 6 0 0.094691 -1.578802 1.220938 5 1 0 1.166390 -0.356276 2.627207 6 1 0 0.349391 -2.550382 1.624099 7 1 0 -0.873970 -2.427031 -0.564397 8 1 0 0.603069 1.748027 1.471718 9 6 0 -1.612692 -0.365807 -0.169389 10 6 0 -1.103640 0.921378 0.374742 11 6 0 -2.785023 -0.518014 -0.791178 12 6 0 -1.731525 2.091645 0.200439 13 1 0 -3.127474 -1.456417 -1.203751 14 1 0 -3.493502 0.288463 -0.928607 15 1 0 -2.665509 2.196372 -0.330600 16 1 0 -1.361860 3.028514 0.588439 17 16 0 1.318545 0.399175 -0.731044 18 8 0 0.500260 -0.914800 -1.068124 19 8 0 2.703421 0.475453 -0.340056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451963 0.000000 3 C 2.394506 2.683633 0.000000 4 C 1.357198 2.410701 1.467668 0.000000 5 H 1.089163 2.195917 3.414789 2.149583 0.000000 6 H 2.156531 3.425341 2.214300 1.082302 2.547120 7 H 3.376042 3.781358 1.100014 2.201185 4.317110 8 H 2.171967 1.094348 3.777415 3.374779 2.465882 9 C 2.871349 2.495071 1.510030 2.513866 3.942631 10 C 2.508708 1.485320 2.496356 2.898783 3.443695 11 C 4.172538 3.764605 2.493673 3.669691 5.227349 12 C 3.703020 2.476584 3.759075 4.224769 4.503270 13 H 4.811802 4.627906 2.768637 4.034407 5.858654 14 H 4.876793 4.236814 3.498367 4.580649 5.896957 15 H 4.610485 3.478750 4.227146 4.927262 5.472484 16 H 4.084781 2.754841 4.622639 4.873291 4.690994 17 S 2.726984 2.114922 2.771576 3.036519 3.445534 18 O 2.864239 2.736594 1.595247 2.417683 3.796202 19 O 3.146533 2.852254 3.853431 3.669079 3.443674 6 7 8 9 10 6 H 0.000000 7 H 2.510247 0.000000 8 H 4.308584 4.874271 0.000000 9 C 3.440747 2.224946 3.474352 0.000000 10 C 3.965515 3.485193 2.190789 1.487299 0.000000 11 C 4.448442 2.710701 4.662060 1.335720 2.501653 12 C 5.282560 4.662490 2.680402 2.487964 1.339458 13 H 4.613251 2.535575 5.598531 2.133987 3.498779 14 H 5.416934 3.790581 4.967270 2.131180 2.794770 15 H 5.953331 4.963882 3.759383 2.774738 2.136013 16 H 5.926640 5.597325 2.506147 3.486924 2.133628 17 S 3.896902 3.580828 2.680199 3.081039 2.713381 18 O 3.153721 2.104541 3.681306 2.360865 2.833003 19 O 4.307556 4.612208 3.051795 4.400645 3.899166 11 12 13 14 15 11 C 0.000000 12 C 2.983870 0.000000 13 H 1.080783 4.063148 0.000000 14 H 1.082236 2.762385 1.803965 0.000000 15 H 2.755777 1.079488 3.784002 2.164093 0.000000 16 H 4.062831 1.079315 5.142368 3.788563 1.799054 17 S 4.205249 3.610408 4.840842 4.817373 4.388958 18 O 3.320726 3.953332 3.670449 4.173421 4.499491 19 O 5.595846 4.751101 6.203017 6.227616 5.638001 16 17 18 19 16 H 0.000000 17 S 3.979828 0.000000 18 O 4.664914 1.584217 0.000000 19 O 4.889451 1.441031 2.704959 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5922108 0.9660794 0.8688087 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.6302769986 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_IRC_PM6.chk" B after Tr= -0.000290 0.000003 0.000169 Rot= 1.000000 0.000033 0.000045 0.000025 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.151157827328E-01 A.U. after 15 cycles NFock= 14 Conv=0.78D-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=1.33D-02 Max=8.80D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=9.04D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.63D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=3.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=8.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.06D-07 Max=5.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=9.57D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.92D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.31D-09 Max=2.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000793146 -0.003037069 0.001095881 2 6 0.013845169 -0.001637855 -0.021393500 3 6 0.020081447 0.010410502 -0.020562721 4 6 0.002854464 0.001599689 0.001426616 5 1 -0.001698281 0.000595103 0.001128381 6 1 -0.002071495 -0.000074271 0.000629766 7 1 0.000520040 0.000301948 -0.000400043 8 1 0.000692687 -0.000264449 -0.000905374 9 6 -0.000016359 0.001141096 -0.001072156 10 6 0.000219318 0.000637254 -0.001124328 11 6 -0.000520290 -0.001310285 0.001776975 12 6 -0.000210281 0.000387947 0.001733902 13 1 0.000229916 -0.000065826 -0.000157927 14 1 -0.000403449 -0.000354165 0.000667372 15 1 -0.000311651 -0.000048752 0.000601806 16 1 0.000150033 0.000093155 -0.000154918 17 16 -0.013717126 0.015719370 0.020414751 18 8 -0.019190697 -0.019871557 0.013616344 19 8 -0.001246590 -0.004221834 0.002679173 ------------------------------------------------------------------- Cartesian Forces: Max 0.021393500 RMS 0.007793841 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= -0.0014155752 Current lowest Hessian eigenvalue = 0.0001625654 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010722 at pt 19 Maximum DWI gradient std dev = 0.004579075 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30312 NET REACTION COORDINATE UP TO THIS POINT = 2.12224 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.522885 -0.406981 1.750989 2 6 0 0.238224 0.819146 1.010491 3 6 0 -0.586326 -1.475439 -0.084026 4 6 0 0.096939 -1.577248 1.222077 5 1 0 1.148248 -0.349644 2.639903 6 1 0 0.327225 -2.551810 1.631252 7 1 0 -0.869094 -2.424186 -0.568306 8 1 0 0.611182 1.745334 1.461133 9 6 0 -1.612576 -0.364817 -0.170387 10 6 0 -1.103230 0.921940 0.373510 11 6 0 -2.785479 -0.519286 -0.789423 12 6 0 -1.731638 2.091970 0.202191 13 1 0 -3.124895 -1.457278 -1.205397 14 1 0 -3.498061 0.284507 -0.921116 15 1 0 -2.669121 2.195746 -0.323387 16 1 0 -1.360015 3.029544 0.586697 17 16 0 1.313745 0.404710 -0.724041 18 8 0 0.488568 -0.927907 -1.059930 19 8 0 2.702422 0.472340 -0.338175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460396 0.000000 3 C 2.395669 2.672634 0.000000 4 C 1.353034 2.409862 1.477539 0.000000 5 H 1.088363 2.202089 3.419934 2.149998 0.000000 6 H 2.157060 3.428791 2.221560 1.081770 2.557536 7 H 3.374292 3.773322 1.102092 2.203632 4.320416 8 H 2.173539 1.095445 3.767614 3.370629 2.463102 9 C 2.872918 2.494335 1.514638 2.516225 3.939557 10 C 2.511519 1.488560 2.494785 2.899381 3.438403 11 C 4.172718 3.764820 2.499617 3.670660 5.221423 12 C 3.704916 2.480683 3.757667 4.224573 4.494181 13 H 4.811407 4.626321 2.775272 4.035745 5.854309 14 H 4.877121 4.239903 3.503759 4.580768 5.888225 15 H 4.611521 3.482372 4.227639 4.926970 5.461905 16 H 4.087860 2.760404 4.619884 4.873290 4.682516 17 S 2.722145 2.082571 2.748608 3.032515 3.451457 18 O 2.858987 2.720571 1.551637 2.404698 3.802411 19 O 3.144550 2.830449 3.830705 3.663842 3.458332 6 7 8 9 10 6 H 0.000000 7 H 2.507094 0.000000 8 H 4.309874 4.867724 0.000000 9 C 3.433900 2.225334 3.472707 0.000000 10 C 3.961698 3.484020 2.190915 1.486943 0.000000 11 C 4.436186 2.711101 4.661632 1.335203 2.501900 12 C 5.276914 4.661900 2.682144 2.487728 1.339111 13 H 4.600186 2.535634 5.596908 2.133501 3.498679 14 H 5.402970 3.791169 4.969407 2.130791 2.795996 15 H 5.944577 4.964259 3.761352 2.774199 2.135477 16 H 5.923629 5.596268 2.509871 3.486925 2.133866 17 S 3.906615 3.576548 2.658167 3.076046 2.704425 18 O 3.147309 2.079373 3.676548 2.350142 2.830284 19 O 4.320381 4.604188 3.038307 4.398658 3.897643 11 12 13 14 15 11 C 0.000000 12 C 2.985387 0.000000 13 H 1.080772 4.064435 0.000000 14 H 1.082220 2.765681 1.803852 0.000000 15 H 2.757196 1.079758 3.785533 2.167316 0.000000 16 H 4.064461 1.079349 5.143732 3.792093 1.799230 17 S 4.202580 3.602653 4.837379 4.817340 4.385380 18 O 3.310518 3.954986 3.654930 4.169224 4.502300 19 O 5.594998 4.751429 6.199446 6.230658 5.641261 16 17 18 19 16 H 0.000000 17 S 3.969481 0.000000 18 O 4.667982 1.602999 0.000000 19 O 4.888565 1.442875 2.717125 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5963519 0.9694671 0.8699321 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8754426795 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_IRC_PM6.chk" B after Tr= -0.000330 0.000002 0.000189 Rot= 1.000000 0.000044 0.000042 0.000030 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.195182947115E-01 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=9.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.43D-03 Max=5.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=9.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.15D-05 Max=4.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.31D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=3.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=8.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.85D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=8.96D-08 Max=6.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.72D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.00D-09 Max=2.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000589551 -0.001920973 0.000754838 2 6 0.013534547 -0.001969696 -0.020441865 3 6 0.016243671 0.008171834 -0.016524966 4 6 0.001890165 0.001345886 0.000859849 5 1 -0.001725573 0.000628129 0.001034008 6 1 -0.002031736 0.000004419 0.000580671 7 1 0.000367777 0.000237004 -0.000288545 8 1 0.000791031 -0.000239098 -0.001030820 9 6 0.000307080 0.001026044 -0.001101999 10 6 0.000703525 0.000578655 -0.001579270 11 6 -0.000502026 -0.001458737 0.002039068 12 6 -0.000036288 0.000331408 0.002088914 13 1 0.000244381 -0.000082201 -0.000138478 14 1 -0.000417270 -0.000388275 0.000708767 15 1 -0.000342613 -0.000067484 0.000727365 16 1 0.000184107 0.000091801 -0.000166158 17 16 -0.013983520 0.016386161 0.020071835 18 8 -0.014100763 -0.017837416 0.009649906 19 8 -0.001716047 -0.004837461 0.002756879 ------------------------------------------------------------------- Cartesian Forces: Max 0.020441865 RMS 0.006958055 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 = 0.000009798 at pt 29 Maximum DWI gradient std dev = 0.005451167 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30295 NET REACTION COORDINATE UP TO THIS POINT = 2.42519 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.523236 -0.408636 1.751417 2 6 0 0.252270 0.817014 0.989404 3 6 0 -0.571354 -1.468066 -0.099384 4 6 0 0.098394 -1.575684 1.222866 5 1 0 1.127430 -0.341631 2.653180 6 1 0 0.302667 -2.552529 1.639063 7 1 0 -0.865499 -2.421895 -0.571322 8 1 0 0.621674 1.742575 1.447485 9 6 0 -1.612067 -0.363822 -0.171581 10 6 0 -1.102152 0.922530 0.371546 11 6 0 -2.785985 -0.520930 -0.787084 12 6 0 -1.731551 2.092261 0.204649 13 1 0 -3.121814 -1.458528 -1.206897 14 1 0 -3.503441 0.279550 -0.912014 15 1 0 -2.673744 2.194798 -0.313334 16 1 0 -1.357389 3.030698 0.584637 17 16 0 1.308132 0.411365 -0.716208 18 8 0 0.479594 -0.941141 -1.053901 19 8 0 2.700858 0.468182 -0.335924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468436 0.000000 3 C 2.397078 2.661843 0.000000 4 C 1.349762 2.408980 1.486098 0.000000 5 H 1.087528 2.208283 3.425103 2.151186 0.000000 6 H 2.158136 3.431970 2.227593 1.081283 2.568411 7 H 3.372969 3.765078 1.104101 2.205510 4.323966 8 H 2.174804 1.096795 3.758235 3.366766 2.460366 9 C 2.873926 2.493594 1.519095 2.517691 3.935049 10 C 2.513550 1.492428 2.493686 2.899505 3.431471 11 C 4.172234 3.765235 2.504912 3.670428 5.213672 12 C 3.705542 2.485486 3.756916 4.223658 4.482511 13 H 4.810435 4.624529 2.780561 4.035742 5.848395 14 H 4.876637 4.243775 3.508798 4.579609 5.877197 15 H 4.611046 3.486685 4.228757 4.925565 5.448174 16 H 4.089882 2.766809 4.617857 4.872924 4.671808 17 S 2.716180 2.046585 2.728589 3.028504 3.457229 18 O 2.855745 2.705159 1.514347 2.394081 3.810716 19 O 3.141312 2.806023 3.809512 3.657872 3.473646 6 7 8 9 10 6 H 0.000000 7 H 2.503494 0.000000 8 H 4.311193 4.861078 0.000000 9 C 3.425650 2.225494 3.471006 0.000000 10 C 3.956785 3.482842 2.191277 1.486507 0.000000 11 C 4.421917 2.710809 4.661426 1.334769 2.502258 12 C 5.269692 4.661522 2.684137 2.487603 1.338756 13 H 4.585128 2.534362 5.595221 2.132978 3.498564 14 H 5.386569 3.791123 4.972349 2.130602 2.797703 15 H 5.933632 4.964894 3.763611 2.773768 2.134860 16 H 5.919461 5.595442 2.514052 3.487046 2.134227 17 S 3.917005 3.573937 2.631522 3.070031 2.693319 18 O 3.143236 2.057861 3.671437 2.342399 2.829681 19 O 4.333196 4.596396 3.021197 4.395516 3.894847 11 12 13 14 15 11 C 0.000000 12 C 2.987328 0.000000 13 H 1.080793 4.066127 0.000000 14 H 1.082183 2.769919 1.803748 0.000000 15 H 2.759025 1.080068 3.787613 2.171403 0.000000 16 H 4.066518 1.079376 5.145477 3.796620 1.799409 17 S 4.199522 3.593474 4.833393 4.817359 4.381583 18 O 3.303298 3.959121 3.641598 4.168308 4.508447 19 O 5.593508 4.751432 6.194700 6.233842 5.645180 16 17 18 19 16 H 0.000000 17 S 3.957032 0.000000 18 O 4.672774 1.621661 0.000000 19 O 4.887053 1.444829 2.726847 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6004841 0.9730661 0.8710498 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1156440096 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_IRC_PM6.chk" B after Tr= -0.000379 -0.000001 0.000223 Rot= 1.000000 0.000058 0.000034 0.000034 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.232510862068E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-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=1.31D-02 Max=9.47D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=5.70D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=3.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.88D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=3.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=7.77D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.25D-07 Max=3.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=8.19D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.55D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.81D-09 Max=2.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000237399 -0.000785446 0.000206120 2 6 0.012221501 -0.002058166 -0.018122618 3 6 0.011051214 0.005171063 -0.011388965 4 6 0.000720681 0.001140093 0.000496398 5 1 -0.001624292 0.000622106 0.000824712 6 1 -0.001827239 0.000105969 0.000517433 7 1 0.000193685 0.000139812 -0.000161451 8 1 0.000826285 -0.000190189 -0.001065736 9 6 0.000651307 0.000830339 -0.001104142 10 6 0.001297944 0.000504987 -0.002043173 11 6 -0.000457885 -0.001563678 0.002261865 12 6 0.000182288 0.000223771 0.002435978 13 1 0.000233888 -0.000100265 -0.000088106 14 1 -0.000397059 -0.000400355 0.000705647 15 1 -0.000351659 -0.000081627 0.000842022 16 1 0.000214932 0.000078561 -0.000156230 17 16 -0.013364723 0.016267330 0.018195874 18 8 -0.007625890 -0.014514223 0.004899446 19 8 -0.002182377 -0.005390079 0.002744923 ------------------------------------------------------------------- Cartesian Forces: Max 0.018195874 RMS 0.005781388 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 = 0.000007793 at pt 33 Maximum DWI gradient std dev = 0.006716347 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30257 NET REACTION COORDINATE UP TO THIS POINT = 2.72776 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.523117 -0.409224 1.751130 2 6 0 0.267525 0.814463 0.966840 3 6 0 -0.559585 -1.462893 -0.111804 4 6 0 0.098545 -1.573969 1.223507 5 1 0 1.104190 -0.332003 2.666171 6 1 0 0.276224 -2.552015 1.647991 7 1 0 -0.863591 -2.420657 -0.573186 8 1 0 0.634669 1.739959 1.430718 9 6 0 -1.610958 -0.362894 -0.173091 10 6 0 -1.099996 0.923161 0.368472 11 6 0 -2.786553 -0.523108 -0.783865 12 6 0 -1.731125 2.092458 0.208203 13 1 0 -3.118367 -1.460422 -1.207665 14 1 0 -3.509642 0.273391 -0.901020 15 1 0 -2.679637 2.193478 -0.299139 16 1 0 -1.353617 3.031876 0.582484 17 16 0 1.301608 0.419483 -0.707713 18 8 0 0.474883 -0.954131 -1.050949 19 8 0 2.698466 0.462413 -0.333128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475754 0.000000 3 C 2.398539 2.652157 0.000000 4 C 1.347322 2.408119 1.492826 0.000000 5 H 1.086696 2.214072 3.429899 2.152924 0.000000 6 H 2.159432 3.434708 2.231959 1.080894 2.578890 7 H 3.372131 3.757274 1.105714 2.206964 4.327594 8 H 2.175798 1.098417 3.750184 3.363403 2.457605 9 C 2.873856 2.492852 1.522872 2.517854 3.928663 10 C 2.514257 1.496654 2.493183 2.898835 3.422469 11 C 4.170502 3.765828 2.508834 3.668466 5.203572 12 C 3.704139 2.490663 3.757050 4.221518 4.467508 13 H 4.808315 4.622536 2.783574 4.033859 5.840370 14 H 4.874732 4.248371 3.512888 4.576611 5.863344 15 H 4.608177 3.491439 4.230693 4.922438 5.430328 16 H 4.090115 2.773581 4.616869 4.871703 4.658138 17 S 2.709006 2.007353 2.713390 3.025032 3.462195 18 O 2.854978 2.691170 1.486928 2.387253 3.821001 19 O 3.136244 2.779088 3.790868 3.650965 3.488353 6 7 8 9 10 6 H 0.000000 7 H 2.500012 0.000000 8 H 4.312393 4.855012 0.000000 9 C 3.416145 2.225538 3.469443 0.000000 10 C 3.950696 3.481914 2.191937 1.486039 0.000000 11 C 4.405791 2.709771 4.661610 1.334443 2.502809 12 C 5.260567 4.661693 2.686220 2.487685 1.338381 13 H 4.568325 2.531527 5.593637 2.132415 3.498499 14 H 5.367789 3.790377 4.976257 2.130667 2.800037 15 H 5.920146 4.966222 3.765993 2.773626 2.134168 16 H 5.913674 5.595160 2.518299 3.487347 2.134668 17 S 3.928175 3.573875 2.600259 3.062838 2.679471 18 O 3.142766 2.042173 3.666377 2.339001 2.831823 19 O 4.344982 4.588897 3.000422 4.390658 3.890096 11 12 13 14 15 11 C 0.000000 12 C 2.989868 0.000000 13 H 1.080863 4.068424 0.000000 14 H 1.082125 2.775338 1.803673 0.000000 15 H 2.761563 1.080405 3.790632 2.176672 0.000000 16 H 4.069168 1.079401 5.147788 3.802429 1.799583 17 S 4.196110 3.582626 4.829097 4.817348 4.377704 18 O 3.300618 3.966565 3.632126 4.172018 4.519253 19 O 5.591051 4.750933 6.188510 6.236893 5.649932 16 17 18 19 16 H 0.000000 17 S 3.942008 0.000000 18 O 4.679719 1.639543 0.000000 19 O 4.884656 1.446848 2.732432 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6044303 0.9768781 0.8721652 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.3384938128 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_IRC_PM6.chk" B after Tr= -0.000424 -0.000005 0.000279 Rot= 1.000000 0.000075 0.000017 0.000037 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.262107700905E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-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=1.30D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=3.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.02D-05 Max=4.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.31D-05 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.50D-06 Max=2.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.94D-07 Max=6.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=7.12D-08 Max=4.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.39D-08 Max=9.57D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000207834 0.000174159 -0.000405275 2 6 0.009879827 -0.001748287 -0.014482790 3 6 0.006245781 0.002369733 -0.006759014 4 6 -0.000486112 0.001005727 0.000397301 5 1 -0.001378816 0.000567351 0.000533038 6 1 -0.001483923 0.000202849 0.000452142 7 1 0.000059052 0.000044894 -0.000060156 8 1 0.000756767 -0.000119290 -0.000956163 9 6 0.000965767 0.000553953 -0.001113649 10 6 0.001819407 0.000420825 -0.002420718 11 6 -0.000395811 -0.001596745 0.002417722 12 6 0.000405059 0.000086866 0.002722240 13 1 0.000189635 -0.000118620 -0.000001662 14 1 -0.000337456 -0.000381185 0.000648583 15 1 -0.000323857 -0.000084445 0.000916181 16 1 0.000233197 0.000052124 -0.000114145 17 16 -0.011709715 0.015215496 0.014605437 18 8 -0.001711983 -0.010832615 0.000970065 19 8 -0.002518984 -0.005812789 0.002650864 ------------------------------------------------------------------- Cartesian Forces: Max 0.015215496 RMS 0.004566996 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 = 0.000005156 at pt 33 Maximum DWI gradient std dev = 0.007477420 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30211 NET REACTION COORDINATE UP TO THIS POINT = 3.02987 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.522158 -0.408508 1.749798 2 6 0 0.282687 0.812074 0.944553 3 6 0 -0.551261 -1.460291 -0.121194 4 6 0 0.096721 -1.571927 1.224275 5 1 0 1.080271 -0.321087 2.677214 6 1 0 0.249395 -2.549721 1.658270 7 1 0 -0.863001 -2.420732 -0.574162 8 1 0 0.648889 1.737993 1.412597 9 6 0 -1.608974 -0.362198 -0.175151 10 6 0 -1.096497 0.923812 0.363953 11 6 0 -2.787181 -0.525972 -0.779432 12 6 0 -1.730219 2.092502 0.213284 13 1 0 -3.115129 -1.463293 -1.206513 14 1 0 -3.516272 0.266119 -0.888240 15 1 0 -2.686694 2.191957 -0.279917 16 1 0 -1.348476 3.032817 0.581048 17 16 0 1.294456 0.429117 -0.699463 18 8 0 0.475343 -0.966505 -1.051082 19 8 0 2.695044 0.454377 -0.329639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481751 0.000000 3 C 2.399810 2.644793 0.000000 4 C 1.345628 2.407548 1.497541 0.000000 5 H 1.085924 2.218627 3.433768 2.154762 0.000000 6 H 2.160456 3.436883 2.234815 1.080622 2.587549 7 H 3.371721 3.751017 1.106711 2.208147 4.330849 8 H 2.176518 1.100225 3.744582 3.360941 2.454620 9 C 2.872159 2.492195 1.525608 2.516194 3.920423 10 C 2.513103 1.500576 2.493311 2.897004 3.411637 11 C 4.166837 3.766508 2.511089 3.664117 5.191104 12 C 3.699882 2.495204 3.758212 4.217564 4.449181 13 H 4.804394 4.620555 2.784124 4.029455 5.830038 14 H 4.870655 4.253150 3.515700 4.571089 5.846835 15 H 4.602053 3.495802 4.233697 4.916992 5.408331 16 H 4.087538 2.779304 4.617003 4.868881 4.641271 17 S 2.701285 1.968025 2.703873 3.023162 3.465635 18 O 2.856306 2.680115 1.470521 2.384772 3.831800 19 O 3.128908 2.751541 3.774639 3.643054 3.500001 6 7 8 9 10 6 H 0.000000 7 H 2.497562 0.000000 8 H 4.313287 4.850569 0.000000 9 C 3.405910 2.225589 3.468385 0.000000 10 C 3.943616 3.481458 2.192924 1.485627 0.000000 11 C 4.388479 2.708268 4.662307 1.334222 2.503521 12 C 5.249485 4.662769 2.687783 2.488199 1.337962 13 H 4.550530 2.527575 5.592477 2.131811 3.498501 14 H 5.347328 3.789150 4.980846 2.130977 2.802831 15 H 5.904295 4.968836 3.767864 2.774196 2.133422 16 H 5.905788 5.595659 2.521410 3.487954 2.135071 17 S 3.940118 3.576585 2.567238 3.054667 2.663125 18 O 3.146143 2.033075 3.662532 2.340261 2.836600 19 O 4.354032 4.581019 2.978223 4.383519 3.882940 11 12 13 14 15 11 C 0.000000 12 C 2.993169 0.000000 13 H 1.080980 4.071545 0.000000 14 H 1.082045 2.781909 1.803630 0.000000 15 H 2.765276 1.080733 3.795127 2.183371 0.000000 16 H 4.072562 1.079431 5.150868 3.809562 1.799760 17 S 4.192654 3.570520 4.825220 4.817189 4.374149 18 O 3.303320 3.977518 3.628008 4.180774 4.535312 19 O 5.587324 4.749860 6.180977 6.239225 5.655508 16 17 18 19 16 H 0.000000 17 S 3.924800 0.000000 18 O 4.688789 1.656002 0.000000 19 O 4.881369 1.448811 2.732482 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6078672 0.9808168 0.8733013 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.5347046382 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_IRC_PM6.chk" B after Tr= -0.000443 -0.000007 0.000363 Rot= 1.000000 0.000084 -0.000010 0.000035 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.284584593138E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-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=1.30D-02 Max=9.94D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.33D-03 Max=5.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.22D-05 Max=4.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.27D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.69D-06 Max=2.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.51D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.72D-08 Max=4.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.28D-08 Max=8.91D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.52D-09 Max=2.22D-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 6 -0.000642596 0.000790231 -0.000824467 2 6 0.006834271 -0.001019535 -0.010004671 3 6 0.003319924 0.000639542 -0.003884321 4 6 -0.001450276 0.000954386 0.000429598 5 1 -0.001025370 0.000461758 0.000251879 6 1 -0.001096140 0.000257265 0.000377971 7 1 0.000018156 -0.000013094 -0.000026309 8 1 0.000570173 -0.000039882 -0.000698900 9 6 0.001205991 0.000256237 -0.001190504 10 6 0.001978697 0.000334810 -0.002550529 11 6 -0.000317695 -0.001552843 0.002479290 12 6 0.000536360 -0.000020280 0.002859502 13 1 0.000115598 -0.000135134 0.000107837 14 1 -0.000249970 -0.000330669 0.000553480 15 1 -0.000249877 -0.000066958 0.000906376 16 1 0.000224227 0.000016762 -0.000031773 17 16 -0.009128999 0.013152552 0.009662651 18 8 0.001961004 -0.007665952 -0.000859537 19 8 -0.002603479 -0.006019198 0.002442427 ------------------------------------------------------------------- Cartesian Forces: Max 0.013152552 RMS 0.003446090 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003181 at pt 33 Maximum DWI gradient std dev = 0.007831813 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30202 NET REACTION COORDINATE UP TO THIS POINT = 3.33189 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.519934 -0.406396 1.747477 2 6 0 0.295784 0.810864 0.925135 3 6 0 -0.544817 -1.459590 -0.128939 4 6 0 0.092422 -1.569271 1.225310 5 1 0 1.057916 -0.309841 2.685076 6 1 0 0.223182 -2.545412 1.669615 7 1 0 -0.862042 -2.421811 -0.575497 8 1 0 0.661659 1.737357 1.396442 9 6 0 -1.605767 -0.361871 -0.178262 10 6 0 -1.091930 0.924464 0.357941 11 6 0 -2.787869 -0.529737 -0.773359 12 6 0 -1.728895 2.092451 0.220325 13 1 0 -3.113031 -1.467588 -1.201755 14 1 0 -3.522812 0.257938 -0.873632 15 1 0 -2.694312 2.190900 -0.255918 16 1 0 -1.342227 3.033115 0.582137 17 16 0 1.287291 0.440000 -0.692952 18 8 0 0.480672 -0.978217 -1.052897 19 8 0 2.690525 0.443233 -0.325396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486005 0.000000 3 C 2.400802 2.640576 0.000000 4 C 1.344508 2.407592 1.500697 0.000000 5 H 1.085284 2.221310 3.436475 2.156215 0.000000 6 H 2.160906 3.438620 2.236879 1.080444 2.593400 7 H 3.371640 3.747351 1.107210 2.209238 4.333358 8 H 2.176922 1.101991 3.742038 3.359628 2.451248 9 C 2.868633 2.491724 1.527427 2.512304 3.911089 10 C 2.510001 1.503451 2.494013 2.893740 3.400134 11 C 4.160696 3.767096 2.512208 3.656690 5.176794 12 C 3.692379 2.497709 3.760455 4.211341 4.428580 13 H 4.798180 4.618986 2.783293 4.021929 5.817615 14 H 4.863676 4.257108 3.517517 4.562254 5.828366 15 H 4.592485 3.498580 4.238223 4.909053 5.383528 16 H 4.081164 2.781929 4.617997 4.863522 4.621515 17 S 2.694609 1.933606 2.698736 3.024006 3.467845 18 O 2.858429 2.673500 1.461864 2.385437 3.840883 19 O 3.119317 2.726493 3.758560 3.633868 3.506490 6 7 8 9 10 6 H 0.000000 7 H 2.496701 0.000000 8 H 4.313815 4.848596 0.000000 9 C 3.395225 2.225819 3.468094 0.000000 10 C 3.935740 3.481624 2.194164 1.485328 0.000000 11 C 4.370069 2.707010 4.663368 1.334049 2.504146 12 C 5.236490 4.665118 2.687768 2.489524 1.337481 13 H 4.531754 2.523825 5.592012 2.131196 3.498487 14 H 5.325350 3.788091 4.985150 2.131377 2.805390 15 H 5.886604 4.973575 3.768095 2.776257 2.132677 16 H 5.895175 5.597045 2.521437 3.489068 2.135257 17 S 3.953067 3.580975 2.537739 3.045930 2.645709 18 O 3.151900 2.028485 3.661470 2.344802 2.843191 19 O 4.358882 4.570750 2.959016 4.373552 3.873693 11 12 13 14 15 11 C 0.000000 12 C 2.997450 0.000000 13 H 1.081119 4.075785 0.000000 14 H 1.081955 2.789322 1.803615 0.000000 15 H 2.770986 1.080985 3.801904 2.191878 0.000000 16 H 4.076907 1.079476 5.155032 3.817830 1.799943 17 S 4.189724 3.558378 4.822926 4.816938 4.371478 18 O 3.310988 3.991527 3.629924 4.193817 4.556205 19 O 5.582127 4.748579 6.172561 6.240229 5.661769 16 17 18 19 16 H 0.000000 17 S 3.906977 0.000000 18 O 4.699690 1.670788 0.000000 19 O 4.877929 1.450576 2.726395 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6104691 0.9847439 0.8745002 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.7063344230 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_IRC_PM6.chk" B after Tr= -0.000439 -0.000002 0.000485 Rot= 1.000000 0.000074 -0.000045 0.000026 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.300981862615E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.29D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.39D-05 Max=4.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.22D-07 Max=9.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=3.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.58D-08 Max=4.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.20D-08 Max=8.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000967064 0.001028982 -0.000852618 2 6 0.003803245 -0.000142775 -0.005685566 3 6 0.002100371 -0.000002683 -0.002516916 4 6 -0.001913089 0.000948954 0.000392706 5 1 -0.000663371 0.000322948 0.000072060 6 1 -0.000760692 0.000259681 0.000278109 7 1 0.000054241 -0.000028794 -0.000051246 8 1 0.000324656 0.000023694 -0.000389091 9 6 0.001312027 0.000049075 -0.001337296 10 6 0.001607271 0.000279553 -0.002290215 11 6 -0.000237486 -0.001456660 0.002419298 12 6 0.000455746 -0.000043718 0.002767999 13 1 0.000035657 -0.000145805 0.000205888 14 1 -0.000162124 -0.000265992 0.000454509 15 1 -0.000144471 -0.000026518 0.000779829 16 1 0.000175671 -0.000016829 0.000084995 17 16 -0.006088800 0.010261418 0.004554618 18 8 0.003461017 -0.005123386 -0.000939484 19 8 -0.002392803 -0.005921145 0.002052420 ------------------------------------------------------------------- Cartesian Forces: Max 0.010261418 RMS 0.002449885 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 = 0.000002013 at pt 33 Maximum DWI gradient std dev = 0.009039263 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30174 NET REACTION COORDINATE UP TO THIS POINT = 3.63363 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.516025 -0.402966 1.744853 2 6 0 0.304913 0.811741 0.910855 3 6 0 -0.538435 -1.459584 -0.136474 4 6 0 0.085765 -1.565689 1.226396 5 1 0 1.038544 -0.299633 2.689930 6 1 0 0.198111 -2.539342 1.680772 7 1 0 -0.858624 -2.423091 -0.578768 8 1 0 0.670160 1.738574 1.385187 9 6 0 -1.601128 -0.361821 -0.183074 10 6 0 -1.087405 0.925209 0.351046 11 6 0 -2.788703 -0.534691 -0.765286 12 6 0 -1.727798 2.092541 0.229533 13 1 0 -3.112921 -1.473799 -1.191952 14 1 0 -3.529070 0.248870 -0.856752 15 1 0 -2.701453 2.191476 -0.229714 16 1 0 -1.336328 3.032348 0.588641 17 16 0 1.281038 0.451329 -0.689658 18 8 0 0.490254 -0.988765 -1.054708 19 8 0 2.685173 0.428216 -0.320668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488501 0.000000 3 C 2.401607 2.639517 0.000000 4 C 1.343818 2.408270 1.502763 0.000000 5 H 1.084839 2.222268 3.438155 2.156993 0.000000 6 H 2.160851 3.440048 2.238472 1.080314 2.596349 7 H 3.371910 3.746589 1.107470 2.210344 4.335055 8 H 2.176996 1.103366 3.742241 3.359298 2.447927 9 C 2.863727 2.491369 1.528585 2.506294 3.902037 10 C 2.505541 1.504929 2.495252 2.889141 3.389731 11 C 4.152032 3.767331 2.512874 3.645862 5.161549 12 C 3.682186 2.497311 3.763794 4.203022 4.407800 13 H 4.789651 4.618125 2.782484 4.011040 5.803649 14 H 4.853456 4.259188 3.518738 4.549633 5.808865 15 H 4.580634 3.498972 4.244712 4.899502 5.358873 16 H 4.070555 2.780034 4.619511 4.854999 4.599731 17 S 2.691079 1.909020 2.695939 3.027920 3.470498 18 O 2.860309 2.672005 1.457061 2.387444 3.846796 19 O 3.108447 2.707282 3.740236 3.622980 3.507827 6 7 8 9 10 6 H 0.000000 7 H 2.497142 0.000000 8 H 4.314019 4.849098 0.000000 9 C 3.384195 2.226368 3.468408 0.000000 10 C 3.927318 3.482528 2.195460 1.485140 0.000000 11 C 4.350043 2.706667 4.664332 1.333862 2.504379 12 C 5.222026 4.669020 2.685337 2.492024 1.336987 13 H 4.511192 2.521707 5.592198 2.130691 3.498399 14 H 5.301417 3.787866 4.987889 2.131606 2.806766 15 H 5.868395 4.981172 3.765741 2.780686 2.132104 16 H 5.881409 5.599362 2.516810 3.490852 2.135052 17 S 3.966835 3.585072 2.516973 3.037223 2.630047 18 O 3.157924 2.025656 3.663855 2.350891 2.851044 19 O 4.358628 4.555772 2.947415 4.360673 3.864006 11 12 13 14 15 11 C 0.000000 12 C 3.002920 0.000000 13 H 1.081242 4.081417 0.000000 14 H 1.081886 2.797091 1.803642 0.000000 15 H 2.779646 1.081065 3.811750 2.202690 0.000000 16 H 4.082434 1.079557 5.160634 3.826882 1.800094 17 S 4.188167 3.548462 4.823411 4.817266 4.370343 18 O 3.322877 4.007927 3.638264 4.210213 4.580562 19 O 5.575678 4.748369 6.163983 6.239901 5.668606 16 17 18 19 16 H 0.000000 17 S 3.891826 0.000000 18 O 4.712362 1.682996 0.000000 19 O 4.876558 1.451992 2.713727 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6120294 0.9883033 0.8756918 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.8507025021 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_IRC_PM6.chk" B after Tr= -0.000433 0.000005 0.000634 Rot= 1.000000 0.000041 -0.000080 0.000009 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.312585479660E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.59D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=7.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=8.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.52D-05 Max=5.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.58D-07 Max=1.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=3.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.36D-08 Max=4.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=7.85D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001129075 0.000995217 -0.000562197 2 6 0.001598821 0.000450234 -0.002664681 3 6 0.001618435 -0.000009151 -0.001820526 4 6 -0.001811291 0.000917109 0.000232658 5 1 -0.000397842 0.000196437 0.000012954 6 1 -0.000503785 0.000222050 0.000165116 7 1 0.000100075 -0.000015914 -0.000084343 8 1 0.000126139 0.000052071 -0.000165945 9 6 0.001191290 0.000005102 -0.001423949 10 6 0.000892563 0.000297674 -0.001697400 11 6 -0.000182321 -0.001326514 0.002213546 12 6 0.000131315 -0.000005715 0.002445554 13 1 -0.000014951 -0.000143280 0.000253101 14 1 -0.000100854 -0.000212624 0.000372660 15 1 -0.000061059 0.000017495 0.000558215 16 1 0.000091668 -0.000036337 0.000198861 17 16 -0.003298674 0.007080365 0.000936647 18 8 0.003667881 -0.003042686 -0.000447458 19 8 -0.001918335 -0.005441533 0.001477186 ------------------------------------------------------------------- Cartesian Forces: Max 0.007080365 RMS 0.001696040 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 = 0.000000946 at pt 33 Maximum DWI gradient std dev = 0.009987020 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30119 NET REACTION COORDINATE UP TO THIS POINT = 3.93483 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.510333 -0.398487 1.742861 2 6 0 0.309595 0.814591 0.901719 3 6 0 -0.531458 -1.458993 -0.144228 4 6 0 0.078007 -1.561164 1.227016 5 1 0 1.021575 -0.291066 2.693344 6 1 0 0.175631 -2.532334 1.689749 7 1 0 -0.852126 -2.423485 -0.584491 8 1 0 0.673794 1.741474 1.378584 9 6 0 -1.595610 -0.361601 -0.189572 10 6 0 -1.084390 0.926353 0.344496 11 6 0 -2.789872 -0.540894 -0.755463 12 6 0 -1.728294 2.092968 0.240408 13 1 0 -3.114532 -1.481976 -1.177637 14 1 0 -3.535532 0.238637 -0.837573 15 1 0 -2.707669 2.194061 -0.205772 16 1 0 -1.333652 3.030498 0.602389 17 16 0 1.276728 0.461639 -0.689601 18 8 0 0.502855 -0.996923 -1.055749 19 8 0 2.679958 0.409713 -0.316269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489757 0.000000 3 C 2.402313 2.640182 0.000000 4 C 1.343436 2.409080 1.504060 0.000000 5 H 1.084586 2.222457 3.439154 2.157218 0.000000 6 H 2.160590 3.441053 2.239533 1.080196 2.597327 7 H 3.372459 3.747473 1.107657 2.211403 4.336147 8 H 2.176890 1.104153 3.743605 3.359368 2.445560 9 C 2.858436 2.490813 1.529296 2.499334 3.894335 10 C 2.500753 1.505384 2.496891 2.884051 3.381462 11 C 4.141648 3.767000 2.513354 3.632616 5.146243 12 C 3.670989 2.494909 3.767863 4.193900 4.388883 13 H 4.779424 4.617638 2.782217 3.997615 5.788795 14 H 4.840825 4.259327 3.519537 4.534256 5.789231 15 H 4.568808 3.497621 4.252586 4.890254 5.337414 16 H 4.056956 2.774906 4.621308 4.844203 4.577333 17 S 2.691477 1.895315 2.693659 3.033494 3.475052 18 O 2.861888 2.674063 1.454024 2.389536 3.850066 19 O 3.098463 2.695560 3.719523 3.610573 3.507006 6 7 8 9 10 6 H 0.000000 7 H 2.498060 0.000000 8 H 4.313980 4.850668 0.000000 9 C 3.373608 2.227128 3.468751 0.000000 10 C 3.919168 3.484018 2.196581 1.485059 0.000000 11 C 4.328868 2.707073 4.664798 1.333656 2.504275 12 C 5.207584 4.674021 2.681235 2.495475 1.336576 13 H 4.488911 2.521258 5.592522 2.130407 3.498345 14 H 5.276208 3.788353 4.988817 2.131546 2.806838 15 H 5.851942 4.990812 3.761557 2.787175 2.131880 16 H 5.865611 5.602364 2.508765 3.493159 2.134494 17 S 3.979648 3.587061 2.505772 3.029535 2.619197 18 O 3.162646 2.023150 3.667971 2.357426 2.859899 19 O 4.353321 4.535920 2.944623 4.346431 3.856662 11 12 13 14 15 11 C 0.000000 12 C 3.009308 0.000000 13 H 1.081328 4.088120 0.000000 14 H 1.081860 2.804763 1.803717 0.000000 15 H 2.790859 1.080959 3.824043 2.215448 0.000000 16 H 4.088909 1.079692 5.167441 3.836177 1.800187 17 S 4.188872 3.543488 4.826902 4.819697 4.371590 18 O 3.337692 4.025602 3.651797 4.228804 4.605682 19 O 5.569164 4.751413 6.156018 6.239659 5.676499 16 17 18 19 16 H 0.000000 17 S 3.883601 0.000000 18 O 4.726764 1.691256 0.000000 19 O 4.880729 1.452972 2.695410 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6129383 0.9909278 0.8766047 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9582430923 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_IRC_PM6.chk" B after Tr= -0.000444 0.000010 0.000738 Rot= 1.000000 -0.000001 -0.000102 -0.000017 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.320898183224E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.20D-03 Max=7.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=8.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.59D-05 Max=5.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=2.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.43D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.84D-07 Max=3.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.22D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=7.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=1.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001123115 0.000870568 -0.000257595 2 6 0.000497119 0.000614534 -0.001253354 3 6 0.001278827 0.000187877 -0.001360591 4 6 -0.001361402 0.000824186 0.000030838 5 1 -0.000262303 0.000123173 0.000014161 6 1 -0.000315777 0.000164062 0.000075496 7 1 0.000110304 0.000006360 -0.000091280 8 1 0.000029436 0.000054155 -0.000074900 9 6 0.000853544 0.000073723 -0.001299995 10 6 0.000272995 0.000363558 -0.001092773 11 6 -0.000151936 -0.001160136 0.001889511 12 6 -0.000287059 0.000009888 0.002005764 13 1 -0.000020934 -0.000125271 0.000239632 14 1 -0.000070138 -0.000181879 0.000305153 15 1 -0.000045590 0.000032445 0.000345004 16 1 0.000001324 -0.000043762 0.000247449 17 16 -0.001261901 0.004352919 -0.000451770 18 8 0.003140831 -0.001537887 -0.000153193 19 8 -0.001284228 -0.004628512 0.000882444 ------------------------------------------------------------------- Cartesian Forces: Max 0.004628512 RMS 0.001189809 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 = 0.000000322 at pt 26 Maximum DWI gradient std dev = 0.010282432 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30162 NET REACTION COORDINATE UP TO THIS POINT = 4.23645 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.503127 -0.393069 1.741643 2 6 0 0.311236 0.818679 0.895235 3 6 0 -0.524214 -1.457083 -0.152181 4 6 0 0.070666 -1.555847 1.226686 5 1 0 1.004689 -0.283001 2.696804 6 1 0 0.156930 -2.525039 1.695536 7 1 0 -0.843856 -2.422370 -0.591874 8 1 0 0.674394 1.745607 1.373647 9 6 0 -1.590262 -0.360781 -0.196839 10 6 0 -1.083369 0.928229 0.338819 11 6 0 -2.791564 -0.548189 -0.744456 12 6 0 -1.731734 2.093486 0.252284 13 1 0 -3.116509 -1.491802 -1.160864 14 1 0 -3.543086 0.226686 -0.816576 15 1 0 -2.714596 2.196960 -0.185247 16 1 0 -1.336491 3.028057 0.621668 17 16 0 1.274975 0.469955 -0.691032 18 8 0 0.516377 -1.002132 -1.056538 19 8 0 2.676160 0.388852 -0.312779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490490 0.000000 3 C 2.402940 2.640861 0.000000 4 C 1.343226 2.409586 1.504962 0.000000 5 H 1.084441 2.222662 3.439873 2.157263 0.000000 6 H 2.160387 3.441618 2.240210 1.080090 2.597685 7 H 3.373089 3.748350 1.107827 2.212323 4.336983 8 H 2.176853 1.104517 3.744600 3.359417 2.444400 9 C 2.853250 2.489869 1.529814 2.492647 3.887543 10 C 2.496140 1.505498 2.498689 2.879365 3.374487 11 C 4.130344 3.766203 2.513515 3.618444 5.130705 12 C 3.660021 2.492439 3.772034 4.185181 4.371657 13 H 4.767969 4.616850 2.781841 3.982786 5.772961 14 H 4.827051 4.258703 3.519955 4.517914 5.769391 15 H 4.557949 3.496107 4.260386 4.882089 5.318788 16 H 4.042604 2.769693 4.623323 4.833044 4.555263 17 S 2.694154 1.888556 2.690895 3.038400 3.481010 18 O 2.863730 2.677097 1.451783 2.391312 3.852684 19 O 3.090975 2.690151 3.698061 3.597277 3.507534 6 7 8 9 10 6 H 0.000000 7 H 2.498871 0.000000 8 H 4.313907 4.851844 0.000000 9 C 3.364190 2.227852 3.468712 0.000000 10 C 3.912043 3.485696 2.197432 1.485065 0.000000 11 C 4.307564 2.707287 4.664839 1.333466 2.504241 12 C 5.194305 4.679091 2.677299 2.499031 1.336297 13 H 4.465647 2.520845 5.592451 2.130254 3.498465 14 H 5.250982 3.788645 4.989121 2.131364 2.806654 15 H 5.837831 5.000322 3.757542 2.793975 2.131953 16 H 5.849818 5.605581 2.500762 3.495508 2.133858 17 S 3.989450 3.586757 2.500177 3.023894 2.613885 18 O 3.165811 2.020699 3.671626 2.363968 2.869234 19 O 4.344031 4.513466 2.948201 4.333330 3.853514 11 12 13 14 15 11 C 0.000000 12 C 3.015821 0.000000 13 H 1.081383 4.094982 0.000000 14 H 1.081858 2.812188 1.803802 0.000000 15 H 2.802584 1.080813 3.836707 2.228666 0.000000 16 H 4.095494 1.079854 5.174457 3.845164 1.800280 17 S 4.192400 3.544856 4.832635 4.825832 4.376647 18 O 3.353496 4.043498 3.667223 4.248154 4.629527 19 O 5.564207 4.759686 6.149074 6.241725 5.687334 16 17 18 19 16 H 0.000000 17 S 3.884176 0.000000 18 O 4.742565 1.695908 0.000000 19 O 4.892848 1.453606 2.674448 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6142060 0.9922770 0.8769191 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0277749500 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_IRC_PM6.chk" B after Tr= -0.000498 0.000007 0.000770 Rot= 1.000000 -0.000026 -0.000111 -0.000054 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.326952361630E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.91D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.64D-05 Max=5.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=2.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.24D-07 Max=8.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.14D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.11D-08 Max=7.52D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=1.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000980442 0.000757145 -0.000116975 2 6 0.000087142 0.000577305 -0.000745157 3 6 0.000923833 0.000317412 -0.001007337 4 6 -0.000867001 0.000702777 -0.000130377 5 1 -0.000199127 0.000091236 0.000013123 6 1 -0.000184753 0.000112953 0.000021776 7 1 0.000089451 0.000021135 -0.000076262 8 1 -0.000002194 0.000050972 -0.000051771 9 6 0.000458465 0.000133360 -0.001002397 10 6 -0.000065037 0.000405090 -0.000692802 11 6 -0.000125771 -0.000954265 0.001519177 12 6 -0.000615321 -0.000046878 0.001562250 13 1 -0.000007006 -0.000100526 0.000194473 14 1 -0.000049122 -0.000161010 0.000240612 15 1 -0.000063785 0.000012693 0.000218483 16 1 -0.000064701 -0.000048825 0.000216980 17 16 0.000084145 0.002408312 -0.000486703 18 8 0.002233811 -0.000615477 -0.000146998 19 8 -0.000652586 -0.003663410 0.000469906 ------------------------------------------------------------------- Cartesian Forces: Max 0.003663410 RMS 0.000832130 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 = 0.000000159 at pt 25 Maximum DWI gradient std dev = 0.012493084 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30206 NET REACTION COORDINATE UP TO THIS POINT = 4.53851 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.495013 -0.386544 1.740561 2 6 0 0.311296 0.823741 0.889234 3 6 0 -0.517415 -1.453900 -0.160186 4 6 0 0.064621 -1.549744 1.225138 5 1 0 0.986929 -0.274138 2.700326 6 1 0 0.142470 -2.517451 1.698313 7 1 0 -0.835475 -2.419921 -0.599805 8 1 0 0.673417 1.751004 1.368146 9 6 0 -1.585960 -0.359395 -0.203786 10 6 0 -1.084019 0.930842 0.333731 11 6 0 -2.793926 -0.556306 -0.732712 12 6 0 -1.738886 2.093445 0.264760 13 1 0 -3.118111 -1.502862 -1.143107 14 1 0 -3.551998 0.213027 -0.794716 15 1 0 -2.724639 2.197612 -0.165815 16 1 0 -1.345502 3.025435 0.642883 17 16 0 1.276244 0.475998 -0.692354 18 8 0 0.528506 -1.004372 -1.058092 19 8 0 2.674796 0.366625 -0.309851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491073 0.000000 3 C 2.403560 2.641154 0.000000 4 C 1.343106 2.409795 1.505680 0.000000 5 H 1.084327 2.223032 3.440555 2.157314 0.000000 6 H 2.160286 3.441900 2.240671 1.080006 2.597998 7 H 3.373742 3.748821 1.107981 2.213096 4.337788 8 H 2.177069 1.104674 3.745035 3.359467 2.444216 9 C 2.848100 2.488792 1.530239 2.486598 3.880837 10 C 2.491590 1.505642 2.500398 2.875289 3.367725 11 C 4.118618 3.765321 2.513157 3.604356 5.114707 12 C 3.649471 2.491056 3.775742 4.177055 4.355169 13 H 4.755668 4.615661 2.780674 3.967438 5.756135 14 H 4.813046 4.258368 3.519938 4.501900 5.749305 15 H 4.547339 3.495362 4.266780 4.874156 5.300948 16 H 4.029143 2.766429 4.625483 4.822835 4.534368 17 S 2.696920 1.885065 2.687922 3.041124 3.486643 18 O 2.866234 2.679787 1.449918 2.392856 3.856047 19 O 3.085921 2.689404 3.677897 3.583528 3.510076 6 7 8 9 10 6 H 0.000000 7 H 2.499447 0.000000 8 H 4.314003 4.852443 0.000000 9 C 3.355988 2.228413 3.468363 0.000000 10 C 3.906032 3.487245 2.198012 1.485121 0.000000 11 C 4.287002 2.706706 4.664734 1.333310 2.504534 12 C 5.182175 4.683385 2.674683 2.501869 1.336133 13 H 4.442347 2.519247 5.591933 2.130100 3.498786 14 H 5.226834 3.788127 4.989736 2.131237 2.807057 15 H 5.824698 5.007884 3.754901 2.799343 2.132109 16 H 5.835373 5.608592 2.495239 3.497391 2.133370 17 S 3.995181 3.585285 2.496938 3.021390 2.613537 18 O 3.167997 2.018476 3.674198 2.369979 2.877927 19 O 4.331662 4.491204 2.955960 4.323471 3.855026 11 12 13 14 15 11 C 0.000000 12 C 3.021463 0.000000 13 H 1.081429 4.100948 0.000000 14 H 1.081847 2.818836 1.803860 0.000000 15 H 2.812515 1.080720 3.847523 2.240227 0.000000 16 H 4.101105 1.079969 5.180481 3.852915 1.800362 17 S 4.199234 3.552915 4.840395 4.836481 4.387284 18 O 3.368262 4.060477 3.681513 4.266373 4.651001 19 O 5.562151 4.774167 6.143865 6.247531 5.703258 16 17 18 19 16 H 0.000000 17 S 3.893076 0.000000 18 O 4.758631 1.698345 0.000000 19 O 4.913224 1.454035 2.654442 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6167747 0.9922120 0.8763927 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0618084545 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_IRC_PM6.chk" B after Tr= -0.000586 -0.000002 0.000754 Rot= 1.000000 -0.000031 -0.000117 -0.000098 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.331322138690E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-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=1.27D-02 Max=8.65D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.68D-05 Max=5.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.08D-07 Max=7.59D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.08D-08 Max=4.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=7.54D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.31D-09 Max=1.71D-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 6 -0.000738372 0.000651702 -0.000108042 2 6 -0.000032856 0.000499859 -0.000556063 3 6 0.000582089 0.000328758 -0.000708349 4 6 -0.000476330 0.000584667 -0.000208261 5 1 -0.000149338 0.000073440 -0.000001009 6 1 -0.000098026 0.000077512 -0.000002974 7 1 0.000060633 0.000023757 -0.000054567 8 1 -0.000011121 0.000047156 -0.000047101 9 6 0.000130496 0.000126970 -0.000672884 10 6 -0.000208315 0.000388351 -0.000461416 11 6 -0.000106226 -0.000725537 0.001157224 12 6 -0.000759859 -0.000158278 0.001160128 13 1 0.000002201 -0.000074013 0.000146372 14 1 -0.000027630 -0.000135134 0.000177140 15 1 -0.000075144 -0.000019473 0.000156853 16 1 -0.000092976 -0.000048322 0.000153984 17 16 0.000893134 0.001160835 -0.000195564 18 8 0.001293712 -0.000076884 -0.000257166 19 8 -0.000186073 -0.002725364 0.000321696 ------------------------------------------------------------------- Cartesian Forces: Max 0.002725364 RMS 0.000585098 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 = 0.000000102 at pt 24 Maximum DWI gradient std dev = 0.017213861 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30187 NET REACTION COORDINATE UP TO THIS POINT = 4.84038 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.487266 -0.378865 1.738790 2 6 0 0.310641 0.829698 0.882595 3 6 0 -0.511791 -1.449910 -0.167783 4 6 0 0.060406 -1.542890 1.222449 5 1 0 0.970079 -0.264000 2.702749 6 1 0 0.132587 -2.509405 1.698820 7 1 0 -0.827968 -2.416751 -0.607251 8 1 0 0.671443 1.757791 1.361032 9 6 0 -1.583358 -0.357906 -0.209547 10 6 0 -1.085933 0.933741 0.328978 11 6 0 -2.797131 -0.564710 -0.720798 12 6 0 -1.749549 2.092173 0.277297 13 1 0 -3.119752 -1.514372 -1.125306 14 1 0 -3.561751 0.198760 -0.773501 15 1 0 -2.738719 2.194358 -0.145787 16 1 0 -1.359818 3.022662 0.662942 17 16 0 1.280730 0.479741 -0.693033 18 8 0 0.537223 -1.003488 -1.061205 19 8 0 2.676087 0.344090 -0.306061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491607 0.000000 3 C 2.404220 2.641268 0.000000 4 C 1.343046 2.409832 1.506254 0.000000 5 H 1.084214 2.223509 3.441261 2.157395 0.000000 6 H 2.160230 3.442025 2.240973 1.079949 2.598290 7 H 3.374423 3.749067 1.108099 2.213740 4.338596 8 H 2.177595 1.104734 3.745218 3.359623 2.444795 9 C 2.843227 2.488053 1.530513 2.481282 3.874316 10 C 2.487059 1.505900 2.501640 2.871600 3.361035 11 C 4.107478 3.764770 2.512406 3.591458 5.099311 12 C 3.639413 2.490906 3.778425 4.169285 4.339440 13 H 4.743733 4.614535 2.778933 3.952996 5.739700 14 H 4.799979 4.258657 3.519555 4.487448 5.730266 15 H 4.536528 3.495492 4.270876 4.865614 5.283262 16 H 4.017406 2.765461 4.627435 4.813975 4.515682 17 S 2.698251 1.883121 2.685623 3.041266 3.490127 18 O 2.869255 2.681467 1.448422 2.394449 3.860253 19 O 3.081400 2.691478 3.660618 3.569149 3.511862 6 7 8 9 10 6 H 0.000000 7 H 2.499843 0.000000 8 H 4.314328 4.852749 0.000000 9 C 3.348922 2.228817 3.467999 0.000000 10 C 3.900835 3.488391 2.198309 1.485192 0.000000 11 C 4.268447 2.705652 4.664658 1.333188 2.505112 12 C 5.170849 4.686378 2.673480 2.503503 1.336047 13 H 4.420802 2.516931 5.591251 2.129915 3.499232 14 H 5.205253 3.787097 4.990666 2.131188 2.808084 15 H 5.811399 5.012609 3.753705 2.802317 2.132195 16 H 5.822721 5.611013 2.492640 3.498492 2.133104 17 S 3.996772 3.583802 2.494760 3.022981 2.617579 18 O 3.170056 2.016714 3.675582 2.374649 2.884458 19 O 4.316408 4.471171 2.965864 4.317984 3.860539 11 12 13 14 15 11 C 0.000000 12 C 3.025335 0.000000 13 H 1.081467 4.105110 0.000000 14 H 1.081807 2.823698 1.803871 0.000000 15 H 2.818955 1.080694 3.854780 2.248071 0.000000 16 H 4.104856 1.080010 5.184581 3.858277 1.800415 17 S 4.209585 3.567081 4.850525 4.851294 4.404017 18 O 3.380284 4.074804 3.693044 4.281327 4.668619 19 O 5.563636 4.793992 6.141401 6.257016 5.724448 16 17 18 19 16 H 0.000000 17 S 3.908658 0.000000 18 O 4.772979 1.699506 0.000000 19 O 4.939863 1.454362 2.638361 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6212074 0.9907690 0.8749893 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0678138456 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_IRC_PM6.chk" B after Tr= -0.000656 -0.000009 0.000692 Rot= 1.000000 -0.000020 -0.000125 -0.000139 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.334459893668E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-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=1.27D-02 Max=8.47D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.08D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=5.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=2.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.96D-07 Max=7.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.03D-08 Max=4.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.08D-08 Max=7.56D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=1.71D-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 6 -0.000454739 0.000539223 -0.000147563 2 6 -0.000053374 0.000411867 -0.000464015 3 6 0.000318786 0.000277348 -0.000463204 4 6 -0.000204231 0.000472617 -0.000211447 5 1 -0.000096548 0.000058942 -0.000015584 6 1 -0.000043600 0.000053733 -0.000009763 7 1 0.000038289 0.000019573 -0.000035107 8 1 -0.000012957 0.000041060 -0.000045716 9 6 -0.000075221 0.000076921 -0.000402697 10 6 -0.000255089 0.000328308 -0.000315425 11 6 -0.000101875 -0.000511720 0.000837771 12 6 -0.000720451 -0.000254941 0.000817553 13 1 0.000002748 -0.000049124 0.000105504 14 1 -0.000012364 -0.000102217 0.000121913 15 1 -0.000064986 -0.000042302 0.000119970 16 1 -0.000090053 -0.000041914 0.000097693 17 16 0.001216450 0.000448430 -0.000023740 18 8 0.000576178 0.000216629 -0.000349826 19 8 0.000033035 -0.001942433 0.000383684 ------------------------------------------------------------------- Cartesian Forces: Max 0.001942433 RMS 0.000429002 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 = 0.000000066 at pt 23 Maximum DWI gradient std dev = 0.022980057 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30168 NET REACTION COORDINATE UP TO THIS POINT = 5.14207 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.481470 -0.370345 1.735760 2 6 0 0.309723 0.836257 0.874952 3 6 0 -0.507632 -1.445628 -0.174470 4 6 0 0.058512 -1.535546 1.218911 5 1 0 0.957117 -0.252823 2.702828 6 1 0 0.127634 -2.501008 1.697797 7 1 0 -0.821590 -2.413486 -0.613463 8 1 0 0.668819 1.765737 1.352022 9 6 0 -1.582665 -0.356822 -0.213666 10 6 0 -1.088753 0.936357 0.324578 11 6 0 -2.801201 -0.572776 -0.709338 12 6 0 -1.762356 2.089562 0.289111 13 1 0 -3.122080 -1.525370 -1.108355 14 1 0 -3.571607 0.185283 -0.754173 15 1 0 -2.755550 2.187504 -0.125517 16 1 0 -1.377093 3.019682 0.680056 17 16 0 1.287756 0.481485 -0.693347 18 8 0 0.541656 -0.999646 -1.066149 19 8 0 2.679017 0.322184 -0.299504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492104 0.000000 3 C 2.404899 2.641279 0.000000 4 C 1.343027 2.409744 1.506691 0.000000 5 H 1.084100 2.224038 3.441965 2.157517 0.000000 6 H 2.160177 3.442029 2.241155 1.079919 2.598550 7 H 3.375091 3.749143 1.108166 2.214261 4.339361 8 H 2.178348 1.104753 3.745275 3.359861 2.445890 9 C 2.839207 2.487902 1.530598 2.476919 3.868752 10 C 2.482843 1.506210 2.502120 2.868163 3.354968 11 C 4.098221 3.764731 2.511655 3.580926 5.086276 12 C 3.630247 2.491485 3.779789 4.161911 4.325313 13 H 4.733777 4.613899 2.777379 3.941121 5.725761 14 H 4.789146 4.259406 3.519072 4.475721 5.714205 15 H 4.526063 3.496099 4.272608 4.856700 5.266747 16 H 4.007624 2.765986 4.628734 4.806395 4.499938 17 S 2.697456 1.882013 2.684477 3.039109 3.490349 18 O 2.872340 2.681829 1.447411 2.396272 3.864653 19 O 3.074266 2.693914 3.646303 3.552998 3.508500 6 7 8 9 10 6 H 0.000000 7 H 2.500122 0.000000 8 H 4.314806 4.852871 0.000000 9 C 3.343104 2.229112 3.467826 0.000000 10 C 3.896256 3.488946 2.198311 1.485250 0.000000 11 C 4.253287 2.704860 4.664642 1.333100 2.505782 12 C 5.160406 4.687976 2.673061 2.503971 1.335994 13 H 4.403067 2.515139 5.590685 2.129735 3.499688 14 H 5.187745 3.786290 4.991503 2.131177 2.809337 15 H 5.798221 5.014718 3.753307 2.803039 2.132173 16 H 5.811886 5.612583 2.491921 3.498826 2.133014 17 S 3.994836 3.582817 2.493174 3.028559 2.625048 18 O 3.172523 2.015516 3.675740 2.377539 2.887986 19 O 4.297578 4.453842 2.975278 4.316289 3.868175 11 12 13 14 15 11 C 0.000000 12 C 3.027233 0.000000 13 H 1.081487 4.107249 0.000000 14 H 1.081753 2.826324 1.803844 0.000000 15 H 2.821715 1.080714 3.858205 2.251676 0.000000 16 H 4.106611 1.079995 5.186607 3.860923 1.800448 17 S 4.222711 3.585292 4.862752 4.868762 4.425071 18 O 3.388838 4.085144 3.701504 4.291890 4.681269 19 O 5.567918 4.816211 6.141696 6.268633 5.748409 16 17 18 19 16 H 0.000000 17 S 3.928116 0.000000 18 O 4.783913 1.699822 0.000000 19 O 4.968708 1.454681 2.627412 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6274413 0.9883748 0.8729922 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0628320596 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_IRC_PM6.chk" B after Tr= -0.000651 -0.000004 0.000584 Rot= 1.000000 -0.000001 -0.000135 -0.000164 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.336741939512E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-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=1.27D-02 Max=8.36D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.88D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.88D-05 Max=5.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.86D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.99D-08 Max=4.20D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.07D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.24D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000211536 0.000422225 -0.000177249 2 6 -0.000048361 0.000324894 -0.000389843 3 6 0.000159365 0.000211919 -0.000291373 4 6 -0.000026164 0.000364350 -0.000185285 5 1 -0.000049136 0.000045684 -0.000020500 6 1 -0.000010398 0.000037026 -0.000009963 7 1 0.000024204 0.000014434 -0.000020942 8 1 -0.000012240 0.000032672 -0.000042553 9 6 -0.000154476 0.000027217 -0.000215397 10 6 -0.000248576 0.000256057 -0.000212671 11 6 -0.000098689 -0.000346120 0.000585469 12 6 -0.000571987 -0.000277858 0.000541698 13 1 0.000000397 -0.000030657 0.000073518 14 1 -0.000006004 -0.000070382 0.000080681 15 1 -0.000040071 -0.000048125 0.000091006 16 1 -0.000071440 -0.000032582 0.000057737 17 16 0.001162996 0.000099430 0.000014304 18 8 0.000158052 0.000330019 -0.000377195 19 8 0.000044065 -0.001360203 0.000498557 ------------------------------------------------------------------- Cartesian Forces: Max 0.001360203 RMS 0.000325543 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 = 0.000000043 at pt 30 Maximum DWI gradient std dev = 0.027856243 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30189 NET REACTION COORDINATE UP TO THIS POINT = 5.44395 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.478430 -0.361503 1.731422 2 6 0 0.308678 0.843069 0.866588 3 6 0 -0.504644 -1.441406 -0.180174 4 6 0 0.059231 -1.528121 1.214686 5 1 0 0.949576 -0.241249 2.700244 6 1 0 0.127794 -2.492660 1.695490 7 1 0 -0.816176 -2.410452 -0.618319 8 1 0 0.665825 1.774353 1.341612 9 6 0 -1.583471 -0.356325 -0.216153 10 6 0 -1.092129 0.938483 0.320623 11 6 0 -2.805834 -0.580242 -0.698553 12 6 0 -1.775547 2.086202 0.299429 13 1 0 -3.125118 -1.535421 -1.092648 14 1 0 -3.581071 0.173163 -0.736905 15 1 0 -2.772912 2.178794 -0.106393 16 1 0 -1.394647 3.016744 0.693527 17 16 0 1.295978 0.481835 -0.693651 18 8 0 0.542361 -0.993591 -1.072746 19 8 0 2.681971 0.301244 -0.289183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492564 0.000000 3 C 2.405582 2.641217 0.000000 4 C 1.343035 2.409552 1.507020 0.000000 5 H 1.084000 2.224587 3.442664 2.157692 0.000000 6 H 2.160108 3.441930 2.241256 1.079911 2.598789 7 H 3.375719 3.749086 1.108185 2.214668 4.340067 8 H 2.179209 1.104759 3.745255 3.360120 2.447253 9 C 2.836285 2.488192 1.530543 2.473637 3.864575 10 C 2.479309 1.506467 2.501960 2.865155 3.350063 11 C 4.091334 3.765059 2.511134 3.573172 5.076400 12 C 3.622468 2.492196 3.780110 4.155411 4.313610 13 H 4.726417 4.613759 2.776388 3.932420 5.715246 14 H 4.781009 4.260294 3.518690 4.467087 5.701972 15 H 4.516846 3.496720 4.272742 4.848454 5.252688 16 H 3.999775 2.766971 4.629315 4.800122 4.487406 17 S 2.694546 1.881381 2.684167 3.034998 3.487315 18 O 2.875235 2.681220 1.446873 2.398225 3.868759 19 O 3.062297 2.694791 3.633624 3.533689 3.497451 6 7 8 9 10 6 H 0.000000 7 H 2.500310 0.000000 8 H 4.315334 4.852860 0.000000 9 C 3.338673 2.229332 3.467817 0.000000 10 C 3.892456 3.489001 2.198067 1.485285 0.000000 11 C 4.242047 2.704597 4.664634 1.333049 2.506398 12 C 5.151473 4.688556 2.672769 2.503728 1.335952 13 H 4.389927 2.514335 5.590302 2.129598 3.500083 14 H 5.174827 3.785997 4.992010 2.131184 2.810500 15 H 5.786481 5.015184 3.753026 2.802435 2.132075 16 H 5.803041 5.613380 2.491805 3.498680 2.133013 17 S 3.990021 3.582205 2.491985 3.036732 2.634451 18 O 3.175249 2.014850 3.675034 2.378869 2.888934 19 O 4.274183 4.438316 2.982346 4.316448 3.875792 11 12 13 14 15 11 C 0.000000 12 C 3.027769 0.000000 13 H 1.081490 4.107965 0.000000 14 H 1.081703 2.827299 1.803803 0.000000 15 H 2.822059 1.080741 3.859034 2.252381 0.000000 16 H 4.107024 1.079957 5.187211 3.861676 1.800458 17 S 4.237085 3.604784 4.875922 4.886998 4.447517 18 O 3.394301 4.091538 3.707341 4.298463 4.689232 19 O 5.573204 4.837562 6.143384 6.280330 5.771859 16 17 18 19 16 H 0.000000 17 S 3.948352 0.000000 18 O 4.791085 1.699568 0.000000 19 O 4.995845 1.455054 2.620782 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6348523 0.9857229 0.8708407 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0657359133 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_IRC_PM6.chk" B after Tr= -0.000565 0.000010 0.000454 Rot= 1.000000 0.000019 -0.000144 -0.000173 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.338415875475E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-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=1.27D-02 Max=8.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=7.05D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.76D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.64D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.95D-08 Max=4.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=1.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059863 0.000307147 -0.000172256 2 6 -0.000039829 0.000243938 -0.000304643 3 6 0.000081275 0.000153659 -0.000186446 4 6 0.000072697 0.000263548 -0.000156102 5 1 -0.000017832 0.000033086 -0.000018143 6 1 0.000007857 0.000024786 -0.000009610 7 1 0.000015886 0.000010761 -0.000012288 8 1 -0.000010689 0.000023363 -0.000035604 9 6 -0.000153604 -0.000002690 -0.000101922 10 6 -0.000207485 0.000186637 -0.000138418 11 6 -0.000080885 -0.000231965 0.000406246 12 6 -0.000398702 -0.000231990 0.000326889 13 1 -0.000000608 -0.000018965 0.000050495 14 1 -0.000003113 -0.000046751 0.000053302 15 1 -0.000016176 -0.000041218 0.000064528 16 1 -0.000049814 -0.000022288 0.000031007 17 16 0.000930993 -0.000039979 0.000020921 18 8 -0.000027039 0.000330164 -0.000342620 19 8 -0.000043068 -0.000941243 0.000524662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000941243 RMS 0.000244360 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 = 0.000000037 at pt 17 Maximum DWI gradient std dev = 0.032076655 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30231 NET REACTION COORDINATE UP TO THIS POINT = 5.74626 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.477788 -0.352851 1.726166 2 6 0 0.307477 0.849858 0.858126 3 6 0 -0.502281 -1.437356 -0.185241 4 6 0 0.062355 -1.520997 1.209777 5 1 0 0.946698 -0.230007 2.695660 6 1 0 0.132557 -2.484825 1.691788 7 1 0 -0.811351 -2.407646 -0.622337 8 1 0 0.662561 1.783118 1.330806 9 6 0 -1.585134 -0.356335 -0.217286 10 6 0 -1.095739 0.940225 0.317078 11 6 0 -2.810703 -0.587308 -0.688024 12 6 0 -1.787892 2.082819 0.307596 13 1 0 -3.128548 -1.544783 -1.077669 14 1 0 -3.590098 0.162009 -0.720741 15 1 0 -2.789115 2.169882 -0.089908 16 1 0 -1.410798 3.014260 0.703109 17 16 0 1.304307 0.481488 -0.693941 18 8 0 0.540531 -0.986042 -1.080625 19 8 0 2.683894 0.281039 -0.275612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492986 0.000000 3 C 2.406276 2.641150 0.000000 4 C 1.343059 2.409294 1.507277 0.000000 5 H 1.083921 2.225138 3.443374 2.157908 0.000000 6 H 2.160019 3.441758 2.241305 1.079920 2.598998 7 H 3.376319 3.748984 1.108169 2.214983 4.340731 8 H 2.180095 1.104756 3.745225 3.360368 2.448720 9 C 2.834195 2.488652 1.530426 2.471267 3.861526 10 C 2.476603 1.506623 2.501481 2.862814 3.346437 11 C 4.086252 3.765511 2.510814 3.567616 5.069028 12 C 3.616371 2.492759 3.779857 4.150281 4.304648 13 H 4.721001 4.613879 2.775833 3.926173 5.707388 14 H 4.774948 4.261109 3.518429 4.460921 5.692801 15 H 4.509430 3.497158 4.272103 4.841761 5.241674 16 H 3.993850 2.767875 4.629412 4.795357 4.478092 17 S 2.690013 1.881031 2.684119 3.029279 3.481882 18 O 2.878010 2.680223 1.446670 2.400160 3.872581 19 O 3.045626 2.693748 3.621155 3.510867 3.479579 6 7 8 9 10 6 H 0.000000 7 H 2.500419 0.000000 8 H 4.315849 4.852802 0.000000 9 C 3.335490 2.229502 3.467850 0.000000 10 C 3.889667 3.488784 2.197665 1.485301 0.000000 11 C 4.234011 2.704691 4.664564 1.333028 2.506929 12 C 5.144656 4.688569 2.672359 2.503215 1.335922 13 H 4.380454 2.514212 5.590008 2.129506 3.500414 14 H 5.165674 3.786059 4.992189 2.131204 2.811498 15 H 5.777275 5.014857 3.752610 2.801352 2.131952 16 H 5.796496 5.613662 2.491693 3.498347 2.133050 17 S 3.982928 3.581652 2.491119 3.045983 2.644393 18 O 3.177903 2.014590 3.673981 2.379146 2.888158 19 O 4.246174 4.423346 2.987073 4.316740 3.882194 11 12 13 14 15 11 C 0.000000 12 C 3.027703 0.000000 13 H 1.081483 4.108018 0.000000 14 H 1.081667 2.827532 1.803764 0.000000 15 H 2.821402 1.080757 3.858707 2.251906 0.000000 16 H 4.106858 1.079913 5.187168 3.861610 1.800446 17 S 4.251549 3.623400 4.889092 4.904894 4.468963 18 O 3.397631 4.094706 3.711381 4.302283 4.693391 19 O 5.578056 4.856276 6.145031 6.290890 5.792758 16 17 18 19 16 H 0.000000 17 S 3.967175 0.000000 18 O 4.794977 1.698976 0.000000 19 O 5.019452 1.455487 2.616781 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6427631 0.9833299 0.8688386 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0862907675 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_IRC_PM6.chk" B after Tr= -0.000449 0.000019 0.000332 Rot= 1.000000 0.000038 -0.000149 -0.000172 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.339608769251E-01 A.U. after 13 cycles NFock= 12 Conv=0.69D-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=1.27D-02 Max=8.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.00D-03 Max=7.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-05 Max=5.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.67D-07 Max=6.40D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.91D-08 Max=3.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003765 0.000197041 -0.000135155 2 6 -0.000029656 0.000165379 -0.000208300 3 6 0.000045988 0.000106422 -0.000123278 4 6 0.000100436 0.000172172 -0.000123837 5 1 -0.000003515 0.000021079 -0.000013535 6 1 0.000013843 0.000016048 -0.000009525 7 1 0.000010983 0.000008447 -0.000007907 8 1 -0.000008684 0.000014258 -0.000025550 9 6 -0.000126381 -0.000017368 -0.000042793 10 6 -0.000149086 0.000123363 -0.000086638 11 6 -0.000049269 -0.000152165 0.000286209 12 6 -0.000242232 -0.000157975 0.000161276 13 1 0.000000152 -0.000011061 0.000034959 14 1 0.000000618 -0.000031608 0.000036191 15 1 -0.000000300 -0.000029097 0.000039758 16 1 -0.000030788 -0.000013141 0.000012906 17 16 0.000674345 -0.000068996 0.000044056 18 8 -0.000076449 0.000275255 -0.000264026 19 8 -0.000133768 -0.000618050 0.000425189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674345 RMS 0.000172484 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 = 0.000000046 at pt 13 Maximum DWI gradient std dev = 0.038775287 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30269 NET REACTION COORDINATE UP TO THIS POINT = 6.04896 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.478524 -0.344959 1.720501 2 6 0 0.306045 0.856319 0.850247 3 6 0 -0.500089 -1.433442 -0.190270 4 6 0 0.067189 -1.514570 1.204058 5 1 0 0.946484 -0.219948 2.690107 6 1 0 0.140616 -2.478009 1.686408 7 1 0 -0.806629 -2.404851 -0.626563 8 1 0 0.658898 1.791466 1.320824 9 6 0 -1.587230 -0.356791 -0.217320 10 6 0 -1.099286 0.941705 0.313685 11 6 0 -2.815883 -0.594492 -0.676528 12 6 0 -1.798618 2.079937 0.312635 13 1 0 -3.132463 -1.554145 -1.061793 14 1 0 -3.599189 0.150928 -0.703554 15 1 0 -2.803033 2.161784 -0.077875 16 1 0 -1.424666 3.012639 0.708044 17 16 0 1.312305 0.481155 -0.693881 18 8 0 0.537256 -0.977201 -1.089460 19 8 0 2.684609 0.261256 -0.260075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493373 0.000000 3 C 2.406974 2.641123 0.000000 4 C 1.343093 2.409014 1.507493 0.000000 5 H 1.083859 2.225668 3.444084 2.158135 0.000000 6 H 2.159918 3.441552 2.241326 1.079939 2.599168 7 H 3.376904 3.748899 1.108131 2.215250 4.341372 8 H 2.180960 1.104739 3.745222 3.360599 2.450189 9 C 2.832425 2.489142 1.530289 2.469387 3.858959 10 C 2.474696 1.506700 2.500866 2.861244 3.343949 11 C 4.081805 3.765943 2.510615 3.563040 5.062600 12 C 3.612144 2.493165 3.779276 4.146849 4.298538 13 H 4.716197 4.614062 2.775521 3.920895 5.700407 14 H 4.769664 4.261775 3.518254 4.455917 5.684860 15 H 4.504058 3.497430 4.271046 4.837055 5.233856 16 H 3.990071 2.768627 4.629195 4.792419 4.472196 17 S 2.684567 1.880861 2.684042 3.022484 3.475161 18 O 2.880810 2.679127 1.446645 2.402073 3.876342 19 O 3.026052 2.691558 3.608209 3.485417 3.457775 6 7 8 9 10 6 H 0.000000 7 H 2.500492 0.000000 8 H 4.316327 4.852748 0.000000 9 C 3.333046 2.229656 3.467851 0.000000 10 C 3.887952 3.488431 2.197188 1.485311 0.000000 11 C 4.227528 2.704995 4.664366 1.333027 2.507415 12 C 5.140307 4.688226 2.671899 2.502635 1.335904 13 H 4.372548 2.514484 5.589668 2.129444 3.500716 14 H 5.158427 3.786334 4.992072 2.131239 2.812405 15 H 5.771087 5.014064 3.752128 2.800150 2.131822 16 H 5.792626 5.613585 2.491586 3.497969 2.133110 17 S 3.974328 3.580984 2.490560 3.055581 2.653878 18 O 3.180439 2.014568 3.672844 2.378861 2.886050 19 O 4.214768 4.408082 2.990701 4.316529 3.887168 11 12 13 14 15 11 C 0.000000 12 C 3.027514 0.000000 13 H 1.081474 4.107889 0.000000 14 H 1.081642 2.827680 1.803730 0.000000 15 H 2.820568 1.080762 3.858076 2.251418 0.000000 16 H 4.106570 1.079870 5.186946 3.861418 1.800422 17 S 4.266059 3.639646 4.902425 4.922593 4.487760 18 O 3.400076 4.094908 3.714897 4.304855 4.694045 19 O 5.582218 4.871851 6.146280 6.300394 5.810286 16 17 18 19 16 H 0.000000 17 S 3.983066 0.000000 18 O 4.795725 1.698231 0.000000 19 O 5.039197 1.455940 2.613959 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6507906 0.9813833 0.8670572 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1242967163 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_IRC_PM6.chk" B after Tr= -0.000348 0.000007 0.000234 Rot= 1.000000 0.000058 -0.000151 -0.000165 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340374661648E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-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=1.27D-02 Max=8.18D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.97D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=8.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=3.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.18D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.24D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.58D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.58D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.87D-08 Max=3.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.13D-09 Max=1.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010593 0.000093290 -0.000081307 2 6 -0.000016223 0.000087709 -0.000111798 3 6 0.000024775 0.000067342 -0.000081923 4 6 0.000075132 0.000089855 -0.000085124 5 1 -0.000000005 0.000009890 -0.000008100 6 1 0.000010955 0.000009653 -0.000008746 7 1 0.000007417 0.000006882 -0.000006046 8 1 -0.000006042 0.000006008 -0.000014199 9 6 -0.000105167 -0.000025646 -0.000020575 10 6 -0.000086399 0.000065186 -0.000052017 11 6 -0.000006754 -0.000087531 0.000204829 12 6 -0.000111439 -0.000081501 0.000036209 13 1 0.000002192 -0.000004144 0.000024583 14 1 0.000007139 -0.000022275 0.000025398 15 1 0.000008019 -0.000016036 0.000017733 16 1 -0.000015244 -0.000006095 0.000000522 17 16 0.000445243 -0.000050755 0.000076704 18 8 -0.000058058 0.000194361 -0.000159194 19 8 -0.000186133 -0.000336193 0.000243051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445243 RMS 0.000106691 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 = 0.000000046 at pt 19 Maximum DWI gradient std dev = 0.056240781 at pt 145 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30262 NET REACTION COORDINATE UP TO THIS POINT = 6.35158 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.479246 -0.339438 1.714994 2 6 0 0.304240 0.861497 0.844207 3 6 0 -0.497872 -1.429726 -0.196270 4 6 0 0.072591 -1.510051 1.197009 5 1 0 0.946440 -0.213409 2.684785 6 1 0 0.149987 -2.473720 1.678313 7 1 0 -0.801643 -2.401696 -0.633123 8 1 0 0.654484 1.797938 1.314073 9 6 0 -1.589688 -0.357846 -0.216154 10 6 0 -1.102211 0.942875 0.309865 11 6 0 -2.822266 -0.602580 -0.660988 12 6 0 -1.805848 2.078429 0.311269 13 1 0 -3.138221 -1.564498 -1.041056 14 1 0 -3.609644 0.138758 -0.680479 15 1 0 -2.812051 2.156136 -0.075448 16 1 0 -1.433949 3.012824 0.704504 17 16 0 1.319715 0.481783 -0.692713 18 8 0 0.533473 -0.966753 -1.098969 19 8 0 2.684479 0.242937 -0.244096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493701 0.000000 3 C 2.407575 2.641152 0.000000 4 C 1.343135 2.408812 1.507683 0.000000 5 H 1.083811 2.226111 3.444698 2.158325 0.000000 6 H 2.159841 3.441395 2.241363 1.079954 2.599293 7 H 3.377460 3.748855 1.108080 2.215558 4.341993 8 H 2.181702 1.104702 3.745247 3.360818 2.451450 9 C 2.830222 2.489604 1.530159 2.467342 3.855937 10 C 2.473807 1.506735 2.500127 2.860775 3.342785 11 C 4.076091 3.766188 2.510566 3.557507 5.054581 12 C 3.610843 2.493475 3.778301 4.146114 4.296649 13 H 4.709846 4.614132 2.775476 3.914232 5.691378 14 H 4.762981 4.262102 3.518200 4.449988 5.675114 15 H 4.501801 3.497589 4.269477 4.835415 5.230667 16 H 3.989871 2.769300 4.628595 4.792559 4.471727 17 S 2.679150 1.880823 2.684016 3.015588 3.468446 18 O 2.883549 2.677869 1.446679 2.403976 3.880059 19 O 3.006700 2.689341 3.595476 3.460016 3.436186 6 7 8 9 10 6 H 0.000000 7 H 2.500704 0.000000 8 H 4.316741 4.852711 0.000000 9 C 3.330525 2.229843 3.467752 0.000000 10 C 3.887644 3.487940 2.196712 1.485330 0.000000 11 C 4.219927 2.705645 4.663812 1.333049 2.507902 12 C 5.139666 4.687412 2.671615 2.502067 1.335886 13 H 4.362794 2.515335 5.589027 2.129419 3.501034 14 H 5.150123 3.786954 4.991383 2.131299 2.813291 15 H 5.769308 5.012642 3.751791 2.798942 2.131671 16 H 5.793041 5.613028 2.491801 3.497611 2.133185 17 S 3.965479 3.580246 2.490379 3.065405 2.661484 18 O 3.182971 2.014599 3.671639 2.378643 2.882179 19 O 4.183244 4.393003 2.994461 4.316274 3.890477 11 12 13 14 15 11 C 0.000000 12 C 3.027574 0.000000 13 H 1.081464 4.107910 0.000000 14 H 1.081632 2.828351 1.803701 0.000000 15 H 2.820191 1.080755 3.857707 2.252118 0.000000 16 H 4.106475 1.079831 5.186849 3.861617 1.800390 17 S 4.281688 3.650535 4.917499 4.941295 4.500663 18 O 3.403737 4.090762 3.720482 4.308446 4.689623 19 O 5.586854 4.882674 6.148642 6.310093 5.822424 16 17 18 19 16 H 0.000000 17 S 3.992624 0.000000 18 O 4.791690 1.697491 0.000000 19 O 5.053074 1.456326 2.611702 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6585984 0.9800151 0.8654290 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1733314591 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_IRC_PM6.chk" B after Tr= -0.000271 -0.000058 0.000139 Rot= 1.000000 0.000088 -0.000152 -0.000142 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340754907700E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-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=1.26D-02 Max=8.13D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=6.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.25D-05 Max=5.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.50D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=2.56D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.84D-08 Max=3.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.55D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004278 0.000004448 -0.000028871 2 6 0.000000100 0.000018182 -0.000030668 3 6 0.000001389 0.000035622 -0.000050986 4 6 0.000027118 0.000023998 -0.000041126 5 1 -0.000000580 0.000000623 -0.000002597 6 1 0.000004074 0.000005048 -0.000006495 7 1 0.000003353 0.000006109 -0.000004538 8 1 -0.000002565 -0.000000218 -0.000003681 9 6 -0.000120679 -0.000035431 -0.000029682 10 6 -0.000028392 0.000005910 -0.000028993 11 6 0.000065376 -0.000020813 0.000144995 12 6 -0.000016204 -0.000009658 -0.000040679 13 1 0.000007379 0.000004422 0.000017486 14 1 0.000021597 -0.000018221 0.000017847 15 1 0.000006630 -0.000003331 0.000000035 16 1 -0.000003584 -0.000001614 -0.000006504 17 16 0.000239379 -0.000029036 0.000089419 18 8 -0.000016146 0.000100501 -0.000048023 19 8 -0.000183966 -0.000086543 0.000053062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239379 RMS 0.000056177 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 = 0.000000049 at pt 37 Maximum DWI gradient std dev = 0.123531112 at pt 295 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29894 NET REACTION COORDINATE UP TO THIS POINT = 6.65052 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000723 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520129 -0.368296 1.748333 2 6 0 0.142925 0.825366 1.166116 3 6 0 -0.750218 -1.560516 0.090747 4 6 0 0.066106 -1.598683 1.202408 5 1 0 1.263973 -0.387371 2.547738 6 1 0 0.476271 -2.534313 1.570851 7 1 0 -0.951435 -2.455884 -0.499482 8 1 0 0.565008 1.767752 1.520723 9 6 0 -1.612636 -0.375350 -0.159661 10 6 0 -1.104361 0.915501 0.378488 11 6 0 -2.782410 -0.510299 -0.799869 12 6 0 -1.727928 2.088792 0.193013 13 1 0 -3.140982 -1.451645 -1.191637 14 1 0 -3.465465 0.308761 -0.975992 15 1 0 -2.647182 2.196471 -0.362478 16 1 0 -1.367639 3.023623 0.594568 17 16 0 1.350436 0.372524 -0.776953 18 8 0 0.614519 -0.827484 -1.164494 19 8 0 2.708067 0.491152 -0.349955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380612 0.000000 3 C 2.404737 2.765241 0.000000 4 C 1.420571 2.425537 1.379721 0.000000 5 H 1.092116 2.153221 3.386744 2.170731 0.000000 6 H 2.173718 3.400348 2.154822 1.085997 2.486793 7 H 3.402381 3.839068 1.091120 2.160235 4.297945 8 H 2.148609 1.091784 3.853832 3.418056 2.487542 9 C 2.861674 2.506272 1.486973 2.483938 3.950321 10 C 2.482656 1.477906 2.517712 2.893088 3.465852 11 C 4.173758 3.769175 2.454783 3.647976 5.253075 12 C 3.675604 2.458305 3.779395 4.223139 4.541760 13 H 4.818797 4.639808 2.715164 4.004807 5.875307 14 H 4.874968 4.228000 3.464780 4.566811 5.938759 15 H 4.589707 3.464278 4.233065 4.920771 5.517493 16 H 4.049686 2.727784 4.652889 4.877582 4.730237 17 S 2.759582 2.332094 2.983671 3.074578 3.411522 18 O 2.950309 2.895868 1.993859 2.549064 3.794226 19 O 3.150958 2.998353 4.045157 3.709070 3.354673 6 7 8 9 10 6 H 0.000000 7 H 2.516102 0.000000 8 H 4.303271 4.921375 0.000000 9 C 3.466889 2.209364 3.486934 0.000000 10 C 3.977605 3.487184 2.194955 1.488033 0.000000 11 C 4.509539 2.688495 4.666891 1.340316 2.497454 12 C 5.303775 4.662250 2.668976 2.491921 1.341584 13 H 4.678464 2.506330 5.608545 2.135234 3.495210 14 H 5.486962 3.767051 4.960540 2.137143 2.788828 15 H 5.989493 4.953659 3.748121 2.779511 2.137805 16 H 5.936647 5.603140 2.483969 3.490258 2.135459 17 S 3.837453 3.657252 2.800512 3.117717 2.766929 18 O 3.227148 2.355025 3.734713 2.484820 2.893671 19 O 4.221829 4.700993 3.117987 4.410840 3.904524 11 12 13 14 15 11 C 0.000000 12 C 2.975403 0.000000 13 H 1.080827 4.055697 0.000000 14 H 1.080946 2.748476 1.803003 0.000000 15 H 2.745214 1.079441 3.773604 2.146959 0.000000 16 H 4.053966 1.079334 5.134520 3.773328 1.799263 17 S 4.226147 3.655507 4.865428 4.820434 4.413561 18 O 3.431134 3.979264 3.807112 4.239440 4.519538 19 O 5.599166 4.746084 6.220471 6.207873 5.620228 16 17 18 19 16 H 0.000000 17 S 4.036995 0.000000 18 O 4.674855 1.460062 0.000000 19 O 4.890492 1.428132 2.604845 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5525253 0.9381188 0.8570913 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4276948379 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_IRC_PM6.chk" B after Tr= 0.008350 0.000051 -0.007842 Rot= 0.999999 -0.000733 0.000756 0.000749 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.612956605909E-02 A.U. after 18 cycles NFock= 17 Conv=0.66D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.85D-03 Max=9.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=4.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.81D-05 Max=7.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.51D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.17D-06 Max=8.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.41D-07 Max=5.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.21D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=2.71D-08 Max=2.92D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.21D-09 Max=4.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000096414 0.000085834 0.000275926 2 6 -0.001680433 0.000436453 0.002333331 3 6 -0.002894426 -0.001173734 0.002452143 4 6 -0.000158503 -0.000292375 0.000258617 5 1 0.000063528 -0.000024599 -0.000134308 6 1 0.000105675 0.000077335 -0.000093143 7 1 -0.000295430 -0.000125782 0.000241452 8 1 -0.000121768 0.000024254 0.000147766 9 6 -0.000301932 -0.000327549 0.000437011 10 6 -0.000153319 -0.000158925 0.000256697 11 6 0.000075173 0.000220850 -0.000192147 12 6 0.000117612 -0.000098105 -0.000175867 13 1 -0.000030193 0.000016343 0.000031461 14 1 0.000074555 0.000031686 -0.000117268 15 1 0.000044782 0.000000020 -0.000073277 16 1 -0.000008500 -0.000008554 0.000008425 17 16 0.002372694 -0.000226151 -0.002276960 18 8 0.002411508 0.001039965 -0.003240169 19 8 0.000282564 0.000503034 -0.000139690 ------------------------------------------------------------------- Cartesian Forces: Max 0.003240169 RMS 0.000973669 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 = 0.000006589 at pt 17 Maximum DWI gradient std dev = 0.042580074 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30312 NET REACTION COORDINATE UP TO THIS POINT = 0.30312 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520410 -0.364971 1.749606 2 6 0 0.132119 0.826135 1.182875 3 6 0 -0.768541 -1.568815 0.109586 4 6 0 0.063295 -1.601204 1.201701 5 1 0 1.272690 -0.389700 2.540825 6 1 0 0.487196 -2.532857 1.565606 7 1 0 -0.970662 -2.462527 -0.482352 8 1 0 0.556419 1.769815 1.531304 9 6 0 -1.614379 -0.377088 -0.156536 10 6 0 -1.105649 0.914233 0.380368 11 6 0 -2.782320 -0.508772 -0.801471 12 6 0 -1.727266 2.088247 0.191631 13 1 0 -3.143485 -1.450412 -1.190133 14 1 0 -3.460458 0.312400 -0.985322 15 1 0 -2.643753 2.196500 -0.368548 16 1 0 -1.368130 3.022986 0.594565 17 16 0 1.355825 0.371067 -0.783168 18 8 0 0.627669 -0.820566 -1.180226 19 8 0 2.709777 0.493787 -0.350552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375023 0.000000 3 C 2.408381 2.774693 0.000000 4 C 1.427384 2.428387 1.373213 0.000000 5 H 1.092047 2.150160 3.386423 2.173392 0.000000 6 H 2.175934 3.399321 2.150871 1.086322 2.482171 7 H 3.406563 3.847648 1.090855 2.155685 4.297539 8 H 2.146220 1.091771 3.863062 3.422802 2.489113 9 C 2.861965 2.508390 1.485421 2.481503 3.951087 10 C 2.480976 1.477784 2.520415 2.892826 3.467609 11 C 4.175727 3.770087 2.451331 3.647414 5.256256 12 C 3.673909 2.456177 3.781532 4.223553 4.545181 13 H 4.821242 4.641488 2.709917 4.003379 5.877735 14 H 4.877086 4.227482 3.461822 4.567470 5.943850 15 H 4.589077 3.462698 4.233512 4.921010 5.521903 16 H 4.047092 2.724520 4.656109 4.878599 4.733739 17 S 2.766697 2.360057 3.012155 3.082238 3.410954 18 O 2.966983 2.922574 2.042766 2.569337 3.801042 19 O 3.153007 3.017644 4.069981 3.715150 3.347511 6 7 8 9 10 6 H 0.000000 7 H 2.514841 0.000000 8 H 4.303365 4.929452 0.000000 9 C 3.468390 2.206713 3.488604 0.000000 10 C 3.977986 3.487838 2.195254 1.488148 0.000000 11 C 4.515496 2.683486 4.667009 1.340659 2.496581 12 C 5.305304 4.662215 2.666709 2.492356 1.341767 13 H 4.684830 2.499298 5.609400 2.135067 3.494395 14 H 5.494241 3.761952 4.959109 2.137823 2.787910 15 H 5.992545 4.951637 3.746010 2.779912 2.137954 16 H 5.937385 5.604336 2.480283 3.490745 2.135794 17 S 3.834583 3.678626 2.819987 3.126423 2.776274 18 O 3.239022 2.395355 3.750673 2.504275 2.906781 19 O 4.215696 4.722583 3.131546 4.415245 3.907492 11 12 13 14 15 11 C 0.000000 12 C 2.973869 0.000000 13 H 1.080826 4.054264 0.000000 14 H 1.080738 2.746417 1.802755 0.000000 15 H 2.743195 1.079568 3.771564 2.144120 0.000000 16 H 4.052428 1.079386 5.133062 3.771096 1.799412 17 S 4.230685 3.661201 4.871057 4.820881 4.415964 18 O 3.445097 3.986089 3.823402 4.246690 4.523683 19 O 5.601034 4.745905 6.224587 6.205452 5.617814 16 17 18 19 16 H 0.000000 17 S 4.043607 0.000000 18 O 4.680384 1.451846 0.000000 19 O 4.890748 1.426675 2.598280 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5453319 0.9333555 0.8547895 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0332723767 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_IRC_PM6.chk" B after Tr= -0.000027 -0.000018 0.000014 Rot= 1.000000 0.000031 -0.000009 0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.535020870416E-02 A.U. after 15 cycles NFock= 14 Conv=0.67D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=9.58D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=7.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.35D-05 Max=3.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.69D-06 Max=8.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=9.99D-08 Max=9.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.16D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.85D-09 Max=4.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086654 0.000312885 0.000363012 2 6 -0.002615140 0.000399152 0.003764279 3 6 -0.004339004 -0.001795630 0.004086403 4 6 -0.000384946 -0.000432815 0.000223524 5 1 0.000130579 -0.000039601 -0.000163165 6 1 0.000176480 0.000072956 -0.000118248 7 1 -0.000452463 -0.000182570 0.000384201 8 1 -0.000202744 0.000041184 0.000248676 9 6 -0.000553813 -0.000472241 0.000813484 10 6 -0.000332980 -0.000295530 0.000542725 11 6 0.000062562 0.000390431 -0.000383922 12 6 0.000170884 -0.000154498 -0.000347480 13 1 -0.000052703 0.000031209 0.000034862 14 1 0.000121719 0.000061204 -0.000195136 15 1 0.000080940 0.000000275 -0.000126718 16 1 -0.000011322 -0.000015020 0.000001130 17 16 0.003683906 -0.000594573 -0.003847277 18 8 0.003881794 0.001796842 -0.005108429 19 8 0.000549596 0.000876338 -0.000171920 ------------------------------------------------------------------- Cartesian Forces: Max 0.005108429 RMS 0.001553670 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 = 0.000004743 at pt 14 Maximum DWI gradient std dev = 0.026228872 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30311 NET REACTION COORDINATE UP TO THIS POINT = 0.60623 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520733 -0.362356 1.751059 2 6 0 0.121157 0.826822 1.199393 3 6 0 -0.786447 -1.576515 0.127937 4 6 0 0.060879 -1.603436 1.201616 5 1 0 1.280752 -0.391785 2.534598 6 1 0 0.496931 -2.531604 1.560960 7 1 0 -0.992143 -2.469998 -0.462850 8 1 0 0.546209 1.771620 1.543800 9 6 0 -1.616747 -0.378921 -0.152746 10 6 0 -1.107376 0.912811 0.382928 11 6 0 -2.782281 -0.507045 -0.803346 12 6 0 -1.726574 2.087630 0.189994 13 1 0 -3.146263 -1.448859 -1.188943 14 1 0 -3.454868 0.316511 -0.995686 15 1 0 -2.639811 2.196554 -0.375532 16 1 0 -1.368581 3.022307 0.594216 17 16 0 1.361612 0.369848 -0.789601 18 8 0 0.640303 -0.814419 -1.196529 19 8 0 2.711807 0.496751 -0.350996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370452 0.000000 3 C 2.411934 2.783485 0.000000 4 C 1.433050 2.431006 1.368017 0.000000 5 H 1.091983 2.147657 3.386578 2.175553 0.000000 6 H 2.177692 3.398670 2.147745 1.086631 2.478139 7 H 3.410622 3.856359 1.090712 2.151797 4.297640 8 H 2.144168 1.091755 3.871775 3.426899 2.490291 9 C 2.862441 2.510460 1.484052 2.479548 3.951896 10 C 2.479632 1.477601 2.522847 2.892502 3.469122 11 C 4.178017 3.770958 2.448348 3.647671 5.259600 12 C 3.672839 2.454106 3.783338 4.224019 4.548480 13 H 4.823999 4.643158 2.705403 4.003052 5.880530 14 H 4.879638 4.226907 3.459269 4.568895 5.949006 15 H 4.589058 3.461142 4.233732 4.921488 5.526226 16 H 4.045211 2.721344 4.658911 4.879527 4.737095 17 S 2.774555 2.388231 3.040454 3.090421 3.411293 18 O 2.984449 2.950191 2.090602 2.590247 3.809213 19 O 3.155551 3.037123 4.094580 3.721398 3.341266 6 7 8 9 10 6 H 0.000000 7 H 2.513353 0.000000 8 H 4.303540 4.938065 0.000000 9 C 3.469649 2.204290 3.490197 0.000000 10 C 3.978135 3.488842 2.195341 1.488280 0.000000 11 C 4.521285 2.678379 4.666932 1.340958 2.495706 12 C 5.306680 4.662356 2.664244 2.492671 1.341949 13 H 4.691180 2.492021 5.610145 2.134922 3.493613 14 H 5.501355 3.756802 4.957312 2.138425 2.786910 15 H 5.995385 4.949661 3.743679 2.780174 2.138133 16 H 5.938069 5.605756 2.476358 3.491116 2.136081 17 S 3.832915 3.702925 2.841585 3.136377 2.786670 18 O 3.251619 2.438053 3.769066 2.524562 2.921026 19 O 4.210960 4.746930 3.147278 4.420688 3.911254 11 12 13 14 15 11 C 0.000000 12 C 2.972134 0.000000 13 H 1.080825 4.052622 0.000000 14 H 1.080561 2.744030 1.802531 0.000000 15 H 2.740943 1.079670 3.769240 2.140904 0.000000 16 H 4.050686 1.079433 5.131388 3.768515 1.799529 17 S 4.235679 3.667052 4.877305 4.821181 4.418109 18 O 3.458779 3.993300 3.839356 4.253206 4.527598 19 O 5.603323 4.745818 6.229329 6.202901 5.615136 16 17 18 19 16 H 0.000000 17 S 4.050239 0.000000 18 O 4.686454 1.445118 0.000000 19 O 4.890953 1.425309 2.593303 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5378273 0.9283111 0.8523366 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.6170606853 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_IRC_PM6.chk" B after Tr= -0.000078 -0.000023 0.000047 Rot= 1.000000 0.000039 0.000002 0.000024 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.430703222190E-02 A.U. after 15 cycles NFock= 14 Conv=0.55D-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=1.41D-02 Max=1.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.18D-05 Max=7.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.16D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.19D-06 Max=8.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.31D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.23D-08 Max=8.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.78D-08 Max=1.93D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.82D-09 Max=3.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000100683 0.000308550 0.000460811 2 6 -0.003121201 0.000331384 0.004449699 3 6 -0.004967586 -0.001981212 0.004834950 4 6 -0.000434750 -0.000465116 0.000316003 5 1 0.000151334 -0.000041669 -0.000161822 6 1 0.000186738 0.000064539 -0.000117327 7 1 -0.000567189 -0.000213633 0.000505969 8 1 -0.000275176 0.000042076 0.000335485 9 6 -0.000836424 -0.000564614 0.001172596 10 6 -0.000550280 -0.000404517 0.000858685 11 6 0.000039006 0.000527186 -0.000551431 12 6 0.000206213 -0.000200070 -0.000501981 13 1 -0.000069350 0.000045429 0.000028210 14 1 0.000157790 0.000085580 -0.000255613 15 1 0.000110173 0.000000564 -0.000173309 16 1 -0.000011429 -0.000018640 -0.000011304 17 16 0.004612345 -0.000633538 -0.004802256 18 8 0.004467125 0.001940096 -0.006250595 19 8 0.000801978 0.001177604 -0.000136770 ------------------------------------------------------------------- Cartesian Forces: Max 0.006250595 RMS 0.001861936 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 = 0.000003330 at pt 67 Maximum DWI gradient std dev = 0.014770551 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 0.90938 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.521098 -0.360426 1.752716 2 6 0 0.110100 0.827294 1.215595 3 6 0 -0.803754 -1.583507 0.145780 4 6 0 0.058827 -1.605393 1.202131 5 1 0 1.288078 -0.393610 2.529195 6 1 0 0.505292 -2.530626 1.557046 7 1 0 -1.015529 -2.478050 -0.441134 8 1 0 0.534396 1.773071 1.558151 9 6 0 -1.619832 -0.380835 -0.148194 10 6 0 -1.109661 0.911211 0.386295 11 6 0 -2.782305 -0.505096 -0.805543 12 6 0 -1.725842 2.086940 0.188044 13 1 0 -3.149258 -1.446911 -1.188303 14 1 0 -3.448684 0.321122 -1.007076 15 1 0 -2.635319 2.196608 -0.383525 16 1 0 -1.368920 3.021618 0.593316 17 16 0 1.367801 0.368826 -0.796287 18 8 0 0.652367 -0.809013 -1.213339 19 8 0 2.714180 0.500087 -0.351271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366783 0.000000 3 C 2.415243 2.791343 0.000000 4 C 1.437630 2.433264 1.363965 0.000000 5 H 1.091915 2.145643 3.387075 2.177286 0.000000 6 H 2.179060 3.398292 2.145298 1.086900 2.474806 7 H 3.414459 3.864853 1.090653 2.148509 4.298179 8 H 2.142391 1.091726 3.879697 3.430296 2.491078 9 C 2.863119 2.512402 1.482843 2.478066 3.952785 10 C 2.478616 1.477361 2.524885 2.892101 3.470407 11 C 4.180680 3.771772 2.445946 3.648758 5.263166 12 C 3.672402 2.452193 3.784734 4.224540 4.551684 13 H 4.827168 4.644798 2.701819 4.003886 5.883807 14 H 4.882635 4.226277 3.457216 4.571071 5.954239 15 H 4.589652 3.459701 4.233682 4.922188 5.530480 16 H 4.044081 2.718416 4.661209 4.880404 4.740363 17 S 2.783187 2.416542 3.068346 3.099133 3.412696 18 O 3.002656 2.978469 2.137133 2.611705 3.818801 19 O 3.158615 3.056692 4.118772 3.727868 3.336097 6 7 8 9 10 6 H 0.000000 7 H 2.511649 0.000000 8 H 4.303795 4.946861 0.000000 9 C 3.470676 2.202114 3.491650 0.000000 10 C 3.978061 3.490070 2.195215 1.488401 0.000000 11 C 4.526907 2.673357 4.666647 1.341228 2.494823 12 C 5.307922 4.662568 2.661650 2.492832 1.342133 13 H 4.697565 2.484816 5.610757 2.134827 3.492858 14 H 5.508276 3.751786 4.955145 2.138953 2.785806 15 H 5.997999 4.947672 3.741200 2.780253 2.138341 16 H 5.938758 5.607255 2.472324 3.491343 2.136326 17 S 3.832612 3.729759 2.865283 3.147693 2.798303 18 O 3.265059 2.482713 3.789753 2.545734 2.936451 19 O 4.207859 4.773689 3.165096 4.427293 3.915965 11 12 13 14 15 11 C 0.000000 12 C 2.970181 0.000000 13 H 1.080822 4.050746 0.000000 14 H 1.080422 2.741278 1.802343 0.000000 15 H 2.738413 1.079753 3.766568 2.137247 0.000000 16 H 4.048724 1.079472 5.129475 3.765547 1.799618 17 S 4.241133 3.673071 4.884097 4.821331 4.419969 18 O 3.472123 4.000787 3.854854 4.258917 4.531140 19 O 5.606077 4.745814 6.234688 6.200241 5.612161 16 17 18 19 16 H 0.000000 17 S 4.056839 0.000000 18 O 4.692903 1.439820 0.000000 19 O 4.891019 1.424080 2.589976 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5300680 0.9229896 0.8497440 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1810923537 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_IRC_PM6.chk" B after Tr= -0.000126 -0.000026 0.000076 Rot= 1.000000 0.000048 0.000015 0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.313920749693E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-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=1.42D-02 Max=1.62D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.91D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.96D-05 Max=3.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.72D-06 Max=8.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.71D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.91D-07 Max=4.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.36D-08 Max=8.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.65D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.53D-09 Max=3.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000106455 0.000233521 0.000525228 2 6 -0.003308742 0.000212566 0.004653571 3 6 -0.005053260 -0.001919977 0.005062232 4 6 -0.000429500 -0.000443535 0.000413700 5 1 0.000150169 -0.000038405 -0.000144678 6 1 0.000169875 0.000051345 -0.000102289 7 1 -0.000628627 -0.000219528 0.000587928 8 1 -0.000325517 0.000034488 0.000394430 9 6 -0.001090671 -0.000605871 0.001460546 10 6 -0.000759526 -0.000478662 0.001146368 11 6 0.000019175 0.000623568 -0.000681453 12 6 0.000228770 -0.000233990 -0.000625965 13 1 -0.000077106 0.000058313 0.000012114 14 1 0.000182688 0.000099880 -0.000291424 15 1 0.000131432 -0.000000817 -0.000205808 16 1 -0.000008108 -0.000019469 -0.000028375 17 16 0.005142580 -0.000615282 -0.005315576 18 8 0.004571186 0.001868774 -0.006778802 19 8 0.000978728 0.001393083 -0.000081746 ------------------------------------------------------------------- Cartesian Forces: Max 0.006778802 RMS 0.001987752 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 = 0.000002199 at pt 45 Maximum DWI gradient std dev = 0.010092657 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 1.21255 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.521477 -0.359071 1.754536 2 6 0 0.099035 0.827475 1.231424 3 6 0 -0.820395 -1.589801 0.163162 4 6 0 0.057038 -1.607122 1.203148 5 1 0 1.294720 -0.395213 2.524548 6 1 0 0.512344 -2.529927 1.553847 7 1 0 -1.040231 -2.486372 -0.417657 8 1 0 0.521284 1.774126 1.573986 9 6 0 -1.623608 -0.382800 -0.142914 10 6 0 -1.112515 0.909449 0.390462 11 6 0 -2.782367 -0.502955 -0.808046 12 6 0 -1.725063 2.086182 0.185796 13 1 0 -3.152313 -1.444563 -1.188403 14 1 0 -3.441997 0.326125 -1.019235 15 1 0 -2.630344 2.196611 -0.392376 16 1 0 -1.369062 3.020958 0.591735 17 16 0 1.374334 0.367912 -0.803210 18 8 0 0.663931 -0.804161 -1.230492 19 8 0 2.716823 0.503780 -0.351400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363817 0.000000 3 C 2.418219 2.798171 0.000000 4 C 1.441306 2.435124 1.360793 0.000000 5 H 1.091847 2.144015 3.387757 2.178687 0.000000 6 H 2.180132 3.398078 2.143369 1.087135 2.472120 7 H 3.418006 3.872852 1.090651 2.145715 4.299013 8 H 2.140824 1.091692 3.886712 3.433057 2.491547 9 C 2.863961 2.514174 1.481785 2.476978 3.953752 10 C 2.477856 1.477088 2.526509 2.891616 3.471491 11 C 4.183648 3.772527 2.444139 3.650522 5.266919 12 C 3.672486 2.450513 3.785735 4.225090 4.554797 13 H 4.830727 4.646395 2.699198 4.005731 5.887551 14 H 4.885942 4.225604 3.455667 4.573804 5.959465 15 H 4.590721 3.458434 4.233375 4.923018 5.534631 16 H 4.043618 2.715857 4.663026 4.881261 4.743599 17 S 2.792477 2.444856 3.095699 3.108295 3.415065 18 O 3.021389 3.007055 2.182367 2.633566 3.829551 19 O 3.162123 3.076187 4.142435 3.734566 3.331913 6 7 8 9 10 6 H 0.000000 7 H 2.509823 0.000000 8 H 4.304110 4.955484 0.000000 9 C 3.471519 2.200188 3.492941 0.000000 10 C 3.977806 3.491401 2.194925 1.488494 0.000000 11 C 4.532359 2.668592 4.666185 1.341476 2.493934 12 C 5.309051 4.662768 2.659046 2.492833 1.342313 13 H 4.704005 2.477964 5.611245 2.134790 3.492129 14 H 5.514943 3.747068 4.952686 2.139404 2.784600 15 H 6.000370 4.945648 3.738694 2.780128 2.138557 16 H 5.939501 5.608716 2.468363 3.491429 2.136539 17 S 3.833565 3.758419 2.890708 3.160256 2.811145 18 O 3.279298 2.528775 3.812219 2.567724 2.952916 19 O 4.206314 4.802172 3.184538 4.434956 3.921576 11 12 13 14 15 11 C 0.000000 12 C 2.968037 0.000000 13 H 1.080814 4.048658 0.000000 14 H 1.080318 2.738205 1.802185 0.000000 15 H 2.735608 1.079820 3.763544 2.133179 0.000000 16 H 4.046576 1.079504 5.127354 3.762235 1.799682 17 S 4.246951 3.679245 4.891215 4.821355 4.421580 18 O 3.485133 4.008397 3.869833 4.263898 4.534239 19 O 5.609200 4.745832 6.240463 6.197470 5.608882 16 17 18 19 16 H 0.000000 17 S 4.063342 0.000000 18 O 4.699480 1.435618 0.000000 19 O 4.890823 1.422979 2.588026 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5221681 0.9174517 0.8470474 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7320849251 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_IRC_PM6.chk" B after Tr= -0.000163 -0.000027 0.000096 Rot= 1.000000 0.000055 0.000026 0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.193544910877E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.68D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.70D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.29D-06 Max=8.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.89D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=8.32D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.60D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.32D-09 Max=3.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101165 0.000139943 0.000559860 2 6 -0.003293802 0.000081945 0.004569813 3 6 -0.004848166 -0.001744273 0.004989814 4 6 -0.000409177 -0.000402361 0.000496428 5 1 0.000138717 -0.000033492 -0.000123321 6 1 0.000142395 0.000038041 -0.000082762 7 1 -0.000645405 -0.000206860 0.000631158 8 1 -0.000353014 0.000022364 0.000424778 9 6 -0.001290851 -0.000611098 0.001665362 10 6 -0.000936319 -0.000519766 0.001376556 11 6 0.000010749 0.000678128 -0.000769636 12 6 0.000244439 -0.000256472 -0.000712798 13 1 -0.000076520 0.000068112 -0.000009201 14 1 0.000196569 0.000105646 -0.000305649 15 1 0.000144522 -0.000003574 -0.000223720 16 1 -0.000001896 -0.000018328 -0.000047214 17 16 0.005377053 -0.000593402 -0.005520261 18 8 0.004424000 0.001724647 -0.006889967 19 8 0.001075542 0.001530799 -0.000029240 ------------------------------------------------------------------- Cartesian Forces: Max 0.006889967 RMS 0.002001561 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= -0.0004015205 Current lowest Hessian eigenvalue = 0.0000625936 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001368 at pt 45 Maximum DWI gradient std dev = 0.007783394 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 1.51573 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.521839 -0.358190 1.756488 2 6 0 0.088031 0.827339 1.246850 3 6 0 -0.836384 -1.595450 0.180142 4 6 0 0.055406 -1.608675 1.204591 5 1 0 1.300765 -0.396639 2.520541 6 1 0 0.518211 -2.529496 1.551303 7 1 0 -1.065688 -2.494690 -0.392903 8 1 0 0.507218 1.774770 1.590898 9 6 0 -1.628023 -0.384790 -0.136968 10 6 0 -1.115923 0.907551 0.395381 11 6 0 -2.782436 -0.500669 -0.810823 12 6 0 -1.724224 2.085367 0.183284 13 1 0 -3.155263 -1.441855 -1.189371 14 1 0 -3.434917 0.331388 -1.031891 15 1 0 -2.624977 2.196525 -0.401885 16 1 0 -1.368920 3.020360 0.589394 17 16 0 1.381157 0.367046 -0.810346 18 8 0 0.675080 -0.799704 -1.247867 19 8 0 2.719664 0.507800 -0.351410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361396 0.000000 3 C 2.420837 2.803982 0.000000 4 C 1.444252 2.436599 1.358293 0.000000 5 H 1.091779 2.142694 3.388514 2.179834 0.000000 6 H 2.180982 3.397953 2.141834 1.087340 2.469998 7 H 3.421221 3.880171 1.090684 2.143329 4.300009 8 H 2.139428 1.091656 3.892799 3.435268 2.491780 9 C 2.864924 2.515760 1.480861 2.476209 3.954781 10 C 2.477292 1.476800 2.527743 2.891059 3.472405 11 C 4.186839 3.773222 2.442883 3.652796 5.270801 12 C 3.672975 2.449097 3.786382 4.225648 4.557816 13 H 4.834614 4.647942 2.697472 4.008400 5.891698 14 H 4.889427 4.224901 3.454577 4.576904 5.964603 15 H 4.592123 3.457371 4.232836 4.923898 5.538640 16 H 4.043721 2.713724 4.664418 4.882125 4.746834 17 S 2.802326 2.473074 3.122490 3.117862 3.418258 18 O 3.040487 3.035705 2.226419 2.655745 3.841203 19 O 3.166008 3.095485 4.165535 3.741508 3.328572 6 7 8 9 10 6 H 0.000000 7 H 2.507965 0.000000 8 H 4.304462 4.963646 0.000000 9 C 3.472224 2.198499 3.494063 0.000000 10 C 3.977416 3.492729 2.194519 1.488552 0.000000 11 C 4.537626 2.664207 4.665588 1.341707 2.493046 12 C 5.310080 4.662894 2.656536 2.492688 1.342486 13 H 4.710485 2.471668 5.611625 2.134807 3.491426 14 H 5.521302 3.742762 4.950030 2.139781 2.783308 15 H 6.002487 4.943578 3.736269 2.779800 2.138769 16 H 5.940323 5.610048 2.464630 3.491387 2.136730 17 S 3.835624 3.788250 2.917435 3.173934 2.825124 18 O 3.294258 2.575697 3.835972 2.590470 2.970298 19 O 4.206171 4.831724 3.205105 4.443544 3.928005 11 12 13 14 15 11 C 0.000000 12 C 2.965745 0.000000 13 H 1.080801 4.046400 0.000000 14 H 1.080241 2.734879 1.802054 0.000000 15 H 2.732559 1.079877 3.760206 2.128766 0.000000 16 H 4.044290 1.079527 5.125075 3.758654 1.799727 17 S 4.253050 3.685555 4.898458 4.821298 4.423002 18 O 3.497834 4.016029 3.884238 4.268265 4.536899 19 O 5.612591 4.745815 6.246447 6.194598 5.605313 16 17 18 19 16 H 0.000000 17 S 4.069677 0.000000 18 O 4.705991 1.432227 0.000000 19 O 4.890255 1.421983 2.587184 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5142089 0.9117525 0.8442729 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2753352165 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_IRC_PM6.chk" B after Tr= -0.000187 -0.000027 0.000107 Rot= 1.000000 0.000061 0.000037 0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.748732019645E-03 A.U. after 14 cycles NFock= 13 Conv=0.94D-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=1.42D-02 Max=1.72D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.61D-05 Max=2.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.91D-06 Max=8.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.69D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.96D-08 Max=5.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.58D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.15D-09 Max=3.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000083475 0.000055271 0.000570563 2 6 -0.003158510 -0.000037008 0.004329440 3 6 -0.004511448 -0.001533500 0.004761231 4 6 -0.000396407 -0.000359623 0.000557089 5 1 0.000123663 -0.000028667 -0.000103424 6 1 0.000113387 0.000026516 -0.000063746 7 1 -0.000630040 -0.000183484 0.000642132 8 1 -0.000360722 0.000009086 0.000431137 9 6 -0.001429410 -0.000592494 0.001789470 10 6 -0.001068788 -0.000532092 0.001536865 11 6 0.000014604 0.000693764 -0.000816374 12 6 0.000256266 -0.000268696 -0.000760405 13 1 -0.000069508 0.000073917 -0.000031259 14 1 0.000201193 0.000104553 -0.000303280 15 1 0.000150363 -0.000007019 -0.000228702 16 1 0.000006168 -0.000016200 -0.000064885 17 16 0.005403701 -0.000578132 -0.005516702 18 8 0.004166019 0.001571520 -0.006740842 19 8 0.001105993 0.001602290 0.000011692 ------------------------------------------------------------------- Cartesian Forces: Max 0.006740842 RMS 0.001949975 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 = 0.000000811 at pt 45 Maximum DWI gradient std dev = 0.006322482 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 1.81893 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.522141 -0.357691 1.758545 2 6 0 0.077142 0.826894 1.261860 3 6 0 -0.851788 -1.600533 0.196778 4 6 0 0.053822 -1.610101 1.206401 5 1 0 1.306298 -0.397932 2.517039 6 1 0 0.523031 -2.529303 1.549339 7 1 0 -1.091441 -2.502797 -0.367310 8 1 0 0.492533 1.775010 1.608501 9 6 0 -1.633007 -0.386785 -0.130433 10 6 0 -1.119839 0.905551 0.400971 11 6 0 -2.782483 -0.498298 -0.813823 12 6 0 -1.723317 2.084506 0.180563 13 1 0 -3.157962 -1.438863 -1.191238 14 1 0 -3.427551 0.336774 -1.044798 15 1 0 -2.619314 2.196329 -0.411828 16 1 0 -1.368423 3.019840 0.586286 17 16 0 1.388224 0.366193 -0.817669 18 8 0 0.685912 -0.795517 -1.265382 19 8 0 2.722639 0.512108 -0.351328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359398 0.000000 3 C 2.423109 2.808864 0.000000 4 C 1.446623 2.437738 1.356304 0.000000 5 H 1.091711 2.141611 3.389277 2.180785 0.000000 6 H 2.181666 3.397870 2.140598 1.087518 2.468338 7 H 3.424090 3.886724 1.090738 2.141285 4.301056 8 H 2.138178 1.091620 3.898007 3.437024 2.491853 9 C 2.865964 2.517163 1.480053 2.475686 3.955850 10 C 2.476870 1.476509 2.528637 2.890450 3.473176 11 C 4.190154 3.773865 2.442093 3.655412 5.274737 12 C 3.673750 2.447947 3.786732 4.226191 4.560722 13 H 4.838731 4.649435 2.696509 4.011677 5.896140 14 H 4.892963 4.224188 3.453871 4.580194 5.969573 15 H 4.593721 3.456509 4.232105 4.924757 5.542461 16 H 4.044273 2.712024 4.665456 4.882999 4.750064 17 S 2.812648 2.501124 3.148773 3.127815 3.422116 18 O 3.059845 3.064274 2.269468 2.678208 3.853527 19 O 3.170222 3.114501 4.188103 3.748717 3.325917 6 7 8 9 10 6 H 0.000000 7 H 2.506145 0.000000 8 H 4.304828 4.971161 0.000000 9 C 3.472826 2.197024 3.495021 0.000000 10 C 3.976932 3.493980 2.194045 1.488577 0.000000 11 C 4.542680 2.660266 4.664903 1.341921 2.492168 12 C 5.311013 4.662916 2.654202 2.492419 1.342647 13 H 4.716940 2.466033 5.611920 2.134868 3.490752 14 H 5.527300 3.738925 4.947281 2.140091 2.781958 15 H 6.004340 4.941474 3.734010 2.779291 2.138966 16 H 5.941217 5.611202 2.461236 3.491244 2.136904 17 S 3.838644 3.818726 2.945053 3.188591 2.840136 18 O 3.309864 2.623037 3.860598 2.613917 2.988495 19 O 4.207255 4.861802 3.226333 4.452916 3.935148 11 12 13 14 15 11 C 0.000000 12 C 2.963362 0.000000 13 H 1.080782 4.044029 0.000000 14 H 1.080189 2.731390 1.801946 0.000000 15 H 2.729329 1.079926 3.756627 2.124110 0.000000 16 H 4.041927 1.079542 5.122702 3.754902 1.799758 17 S 4.259361 3.691986 4.905669 4.821219 4.424304 18 O 3.510272 4.023640 3.898045 4.272157 4.539187 19 O 5.616155 4.745722 6.252456 6.191647 5.601493 16 17 18 19 16 H 0.000000 17 S 4.075787 0.000000 18 O 4.712316 1.429427 0.000000 19 O 4.889237 1.421066 2.587207 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5062443 0.9059384 0.8414374 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8146446317 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_IRC_PM6.chk" B after Tr= -0.000200 -0.000027 0.000112 Rot= 1.000000 0.000065 0.000045 0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.390830624440E-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=1.42D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.47D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.56D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.60D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.56D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.02D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053872 -0.000011717 0.000563944 2 6 -0.002957654 -0.000132530 0.004012461 3 6 -0.004133024 -0.001327656 0.004459667 4 6 -0.000399232 -0.000321910 0.000598015 5 1 0.000108004 -0.000024581 -0.000086931 6 1 0.000086533 0.000017345 -0.000047062 7 1 -0.000594830 -0.000156068 0.000629453 8 1 -0.000353453 -0.000003180 0.000420011 9 6 -0.001509657 -0.000559434 0.001843498 10 6 -0.001154347 -0.000521550 0.001627774 11 6 0.000027480 0.000676190 -0.000825456 12 6 0.000265100 -0.000272347 -0.000770679 13 1 -0.000058568 0.000075603 -0.000050403 14 1 0.000198794 0.000098452 -0.000289712 15 1 0.000150387 -0.000010376 -0.000223469 16 1 0.000014860 -0.000013956 -0.000079056 17 16 0.005291967 -0.000561905 -0.005376944 18 8 0.003874229 0.001429405 -0.006444836 19 8 0.001089541 0.001620214 0.000039725 ------------------------------------------------------------------- Cartesian Forces: Max 0.006444836 RMS 0.001862025 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 = 0.000000454 at pt 45 Maximum DWI gradient std dev = 0.005506449 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 2.12214 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.522336 -0.357498 1.760687 2 6 0 0.066407 0.826173 1.276449 3 6 0 -0.866698 -1.605137 0.213127 4 6 0 0.052180 -1.611438 1.208542 5 1 0 1.311380 -0.399132 2.513922 6 1 0 0.526910 -2.529318 1.547896 7 1 0 -1.117161 -2.510567 -0.341229 8 1 0 0.477521 1.774873 1.626467 9 6 0 -1.638486 -0.388767 -0.123395 10 6 0 -1.124205 0.903483 0.407133 11 6 0 -2.782486 -0.495908 -0.816983 12 6 0 -1.722336 2.083611 0.177702 13 1 0 -3.160306 -1.435690 -1.193949 14 1 0 -3.420000 0.342148 -1.057758 15 1 0 -2.613444 2.196020 -0.421987 16 1 0 -1.367525 3.019398 0.582476 17 16 0 1.395500 0.365340 -0.825155 18 8 0 0.696531 -0.791514 -1.283003 19 8 0 2.725702 0.516663 -0.351175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357732 0.000000 3 C 2.425069 2.812936 0.000000 4 C 1.448542 2.438598 1.354706 0.000000 5 H 1.091644 2.140717 3.390004 2.181579 0.000000 6 H 2.182224 3.397803 2.139594 1.087673 2.467042 7 H 3.426617 3.892499 1.090801 2.139528 4.302076 8 H 2.137061 1.091585 3.902424 3.438412 2.491825 9 C 2.867035 2.518393 1.479344 2.475345 3.956925 10 C 2.476546 1.476227 2.529253 2.889804 3.473822 11 C 4.193494 3.774461 2.441672 3.658209 5.278640 12 C 3.674698 2.447039 3.786849 4.226692 4.563482 13 H 4.842955 4.650867 2.696147 4.015335 5.900740 14 H 4.896442 4.223486 3.453464 4.583519 5.974307 15 H 4.595393 3.455831 4.231227 4.925537 5.546045 16 H 4.045143 2.710719 4.666215 4.883868 4.753248 17 S 2.823383 2.528952 3.174641 3.138166 3.426504 18 O 3.079409 3.092695 2.311725 2.700974 3.866348 19 O 3.174735 3.133178 4.210203 3.756228 3.323819 6 7 8 9 10 6 H 0.000000 7 H 2.504418 0.000000 8 H 4.305191 4.977934 0.000000 9 C 3.473343 2.195738 3.495831 0.000000 10 C 3.976386 3.495116 2.193540 1.488575 0.000000 11 C 4.547473 2.656784 4.664176 1.342118 2.491316 12 C 5.311841 4.662831 2.652095 2.492056 1.342796 13 H 4.723271 2.461083 5.612151 2.134963 3.490114 14 H 5.532887 3.735567 4.944535 2.140341 2.780589 15 H 6.005921 4.939367 3.731969 2.778637 2.139141 16 H 5.942152 5.612167 2.458242 3.491026 2.137064 17 S 3.842508 3.849480 2.973200 3.204093 2.856054 18 O 3.326067 2.670498 3.885784 2.638029 3.007433 19 O 4.209414 4.892016 3.247842 4.462939 3.942898 11 12 13 14 15 11 C 0.000000 12 C 2.960952 0.000000 13 H 1.080759 4.041616 0.000000 14 H 1.080154 2.727841 1.801859 0.000000 15 H 2.726000 1.079970 3.752906 2.119335 0.000000 16 H 4.039551 1.079551 5.120308 3.751091 1.799780 17 S 4.265839 3.698524 4.912747 4.821170 4.425558 18 O 3.522516 4.031243 3.911276 4.275716 4.541216 19 O 5.619824 4.745533 6.258357 6.188648 5.597475 16 17 18 19 16 H 0.000000 17 S 4.081636 0.000000 18 O 4.718409 1.427058 0.000000 19 O 4.887729 1.420209 2.587888 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4983060 0.9000453 0.8385490 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3524102231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_IRC_PM6.chk" B after Tr= -0.000205 -0.000028 0.000113 Rot= 1.000000 0.000068 0.000052 0.000049 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146721123093E-02 A.U. after 14 cycles NFock= 13 Conv=0.70D-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=1.43D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.39D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.25D-06 Max=8.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.57D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.42D-07 Max=3.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.34D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.54D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.91D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014184 -0.000060628 0.000546151 2 6 -0.002725664 -0.000201898 0.003665034 3 6 -0.003758123 -0.001143185 0.004130935 4 6 -0.000418124 -0.000290461 0.000624336 5 1 0.000092788 -0.000021291 -0.000073783 6 1 0.000062717 0.000010362 -0.000032762 7 1 -0.000549383 -0.000128861 0.000601264 8 1 -0.000335965 -0.000013343 0.000397431 9 6 -0.001539911 -0.000518522 0.001840660 10 6 -0.001196398 -0.000494564 0.001657000 11 6 0.000044419 0.000632785 -0.000802575 12 6 0.000270356 -0.000269223 -0.000748180 13 1 -0.000046080 0.000073628 -0.000064364 14 1 0.000191509 0.000089001 -0.000269514 15 1 0.000146075 -0.000013056 -0.000210886 16 1 0.000023074 -0.000012177 -0.000088384 17 16 0.005092214 -0.000536739 -0.005152168 18 8 0.003588404 0.001301719 -0.006077001 19 8 0.001043908 0.001596452 0.000056805 ------------------------------------------------------------------- Cartesian Forces: Max 0.006077001 RMS 0.001755345 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 = 0.000000230 at pt 45 Maximum DWI gradient std dev = 0.005156798 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 2.42536 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.522371 -0.357553 1.762900 2 6 0 0.055857 0.825214 1.290614 3 6 0 -0.881205 -1.609342 0.229234 4 6 0 0.050380 -1.612717 1.210995 5 1 0 1.316043 -0.400272 2.511100 6 1 0 0.529913 -2.529513 1.546945 7 1 0 -1.142635 -2.517933 -0.314922 8 1 0 0.462421 1.774390 1.644525 9 6 0 -1.644382 -0.390724 -0.115941 10 6 0 -1.128954 0.901380 0.413760 11 6 0 -2.782435 -0.493565 -0.820231 12 6 0 -1.721282 2.082692 0.174781 13 1 0 -3.162241 -1.432448 -1.197367 14 1 0 -3.412346 0.347391 -1.070622 15 1 0 -2.607451 2.195616 -0.432157 16 1 0 -1.366208 3.019017 0.578086 17 16 0 1.402955 0.364493 -0.832781 18 8 0 0.707044 -0.787634 -1.300725 19 8 0 2.728820 0.521421 -0.350971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356329 0.000000 3 C 2.426754 2.816323 0.000000 4 C 1.450108 2.439238 1.353409 0.000000 5 H 1.091578 2.139970 3.390673 2.182247 0.000000 6 H 2.182683 3.397739 2.138769 1.087809 2.466022 7 H 3.428824 3.897533 1.090866 2.138019 4.303021 8 H 2.136068 1.091550 3.906152 3.439509 2.491741 9 C 2.868094 2.519467 1.478721 2.475126 3.957974 10 C 2.476280 1.475957 2.529655 2.889135 3.474355 11 C 4.196762 3.775016 2.441518 3.661042 5.282423 12 C 3.675717 2.446335 3.786794 4.227124 4.566053 13 H 4.847158 4.652229 2.696221 4.019159 5.905349 14 H 4.899775 4.222817 3.453274 4.586750 5.978745 15 H 4.597035 3.455307 4.230256 4.926197 5.549342 16 H 4.046201 2.709748 4.666758 4.884696 4.756316 17 S 2.834491 2.556511 3.200201 3.148943 3.431321 18 O 3.099172 3.120955 2.353405 2.724097 3.879554 19 O 3.179538 3.151479 4.231911 3.764083 3.322184 6 7 8 9 10 6 H 0.000000 7 H 2.502819 0.000000 8 H 4.305538 4.983942 0.000000 9 C 3.473783 2.194621 3.496510 0.000000 10 C 3.975799 3.496122 2.193035 1.488550 0.000000 11 C 4.551951 2.653743 4.663447 1.342298 2.490503 12 C 5.312547 4.662660 2.650237 2.491630 1.342930 13 H 4.729356 2.456786 5.612338 2.135080 3.489518 14 H 5.538018 3.732660 4.941880 2.140543 2.779240 15 H 6.007224 4.937304 3.730168 2.777885 2.139293 16 H 5.943076 5.612955 2.455662 3.490758 2.137213 17 S 3.847151 3.880282 3.001576 3.220322 2.872747 18 O 3.342865 2.717914 3.911304 2.662791 3.027064 19 O 4.212538 4.922107 3.269327 4.473494 3.951152 11 12 13 14 15 11 C 0.000000 12 C 2.958580 0.000000 13 H 1.080734 4.039228 0.000000 14 H 1.080134 2.724335 1.801788 0.000000 15 H 2.722667 1.080009 3.749158 2.114576 0.000000 16 H 4.037229 1.079554 5.117959 3.747333 1.799795 17 S 4.272459 3.705165 4.919647 4.821202 4.426835 18 O 3.534659 4.038893 3.924008 4.279089 4.543134 19 O 5.623551 4.745249 6.264071 6.185637 5.593327 16 17 18 19 16 H 0.000000 17 S 4.087213 0.000000 18 O 4.724288 1.425011 0.000000 19 O 4.885733 1.419396 2.589060 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4904111 0.8940980 0.8356086 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8899168936 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_IRC_PM6.chk" B after Tr= -0.000205 -0.000031 0.000113 Rot= 1.000000 0.000069 0.000057 0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.247290606734E-02 A.U. after 14 cycles NFock= 13 Conv=0.66D-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=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.28D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.16D-08 Max=7.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.52D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.84D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032925 -0.000094361 0.000522635 2 6 -0.002483394 -0.000247305 0.003312628 3 6 -0.003406432 -0.000984141 0.003799298 4 6 -0.000450120 -0.000264612 0.000641412 5 1 0.000078265 -0.000018735 -0.000063165 6 1 0.000041740 0.000005123 -0.000020246 7 1 -0.000500189 -0.000104061 0.000564049 8 1 -0.000312157 -0.000021067 0.000368045 9 6 -0.001529994 -0.000474156 0.001793894 10 6 -0.001201363 -0.000457143 0.001635475 11 6 0.000060470 0.000571426 -0.000754232 12 6 0.000270761 -0.000261040 -0.000699004 13 1 -0.000033936 0.000068782 -0.000072286 14 1 0.000181078 0.000077572 -0.000246008 15 1 0.000138687 -0.000014763 -0.000193492 16 1 0.000029980 -0.000011117 -0.000092485 17 16 0.004839886 -0.000498951 -0.004878462 18 8 0.003327248 0.001187095 -0.005683802 19 8 0.000982394 0.001541455 0.000065744 ------------------------------------------------------------------- Cartesian Forces: Max 0.005683802 RMS 0.001640613 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 = 0.000000092 at pt 33 Maximum DWI gradient std dev = 0.005106974 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 2.72858 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.522194 -0.357807 1.765182 2 6 0 0.045517 0.824059 1.304343 3 6 0 -0.895394 -1.613220 0.245135 4 6 0 0.048327 -1.613963 1.213761 5 1 0 1.320285 -0.401377 2.508522 6 1 0 0.532060 -2.529866 1.546497 7 1 0 -1.167736 -2.524872 -0.288578 8 1 0 0.447431 1.773599 1.662456 9 6 0 -1.650624 -0.392645 -0.108159 10 6 0 -1.134015 0.899270 0.420740 11 6 0 -2.782332 -0.491328 -0.823492 12 6 0 -1.720165 2.081760 0.171885 13 1 0 -3.163762 -1.429249 -1.201308 14 1 0 -3.404666 0.352400 -1.083280 15 1 0 -2.601413 2.195142 -0.442154 16 1 0 -1.364484 3.018674 0.573280 17 16 0 1.410567 0.363666 -0.840532 18 8 0 0.717562 -0.783837 -1.318568 19 8 0 2.731973 0.526337 -0.350728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355139 0.000000 3 C 2.428201 2.819143 0.000000 4 C 1.451393 2.439706 1.352349 0.000000 5 H 1.091514 2.139340 3.391271 2.182807 0.000000 6 H 2.183062 3.397672 2.138085 1.087928 2.465209 7 H 3.430737 3.901886 1.090930 2.136723 4.303864 8 H 2.135190 1.091515 3.909287 3.440376 2.491631 9 C 2.869104 2.520402 1.478172 2.474980 3.958964 10 C 2.476044 1.475705 2.529898 2.888452 3.474781 11 C 4.199874 3.775534 2.441544 3.663787 5.286007 12 C 3.676718 2.445793 3.786620 4.227462 4.568389 13 H 4.851219 4.653510 2.696579 4.022959 5.909826 14 H 4.902892 4.222199 3.453230 4.589787 5.982841 15 H 4.598565 3.454903 4.229242 4.926709 5.552307 16 H 4.047321 2.709038 4.667137 4.885445 4.759190 17 S 2.845958 2.583759 3.225555 3.160195 3.436510 18 O 3.119164 3.149069 2.394717 2.747667 3.893092 19 O 3.184636 3.169376 4.253299 3.772329 3.320967 6 7 8 9 10 6 H 0.000000 7 H 2.501366 0.000000 8 H 4.305859 4.989203 0.000000 9 C 3.474149 2.193655 3.497074 0.000000 10 C 3.975186 3.497001 2.192551 1.488511 0.000000 11 C 4.556059 2.651103 4.662746 1.342461 2.489744 12 C 5.313113 4.662430 2.648629 2.491173 1.343050 13 H 4.735071 2.453077 5.612495 2.135207 3.488970 14 H 5.542652 3.730161 4.939385 2.140704 2.777949 15 H 6.008252 4.935336 3.728610 2.777084 2.139422 16 H 5.943932 5.613591 2.453477 3.490463 2.137348 17 S 3.852559 3.911004 3.029933 3.237170 2.890082 18 O 3.360301 2.765218 3.936999 2.688201 3.047356 19 O 4.216569 4.951916 3.290548 4.484476 3.959812 11 12 13 14 15 11 C 0.000000 12 C 2.956308 0.000000 13 H 1.080708 4.036932 0.000000 14 H 1.080124 2.720968 1.801732 0.000000 15 H 2.719426 1.080045 3.745499 2.109966 0.000000 16 H 4.035019 1.079553 5.115719 3.743734 1.799806 17 S 4.279218 3.711915 4.926377 4.821360 4.428204 18 O 3.546818 4.046679 3.936367 4.282424 4.545109 19 O 5.627318 4.744892 6.269569 6.182655 5.589121 16 17 18 19 16 H 0.000000 17 S 4.092534 0.000000 18 O 4.730020 1.423214 0.000000 19 O 4.883287 1.418621 2.590584 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4825680 0.8881117 0.8326118 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4276431233 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_IRC_PM6.chk" B after Tr= -0.000204 -0.000034 0.000114 Rot= 1.000000 0.000071 0.000060 0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340555192668E-02 A.U. after 14 cycles NFock= 13 Conv=0.55D-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=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=8.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.19D-07 Max=3.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.02D-08 Max=7.20D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.50D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.78D-09 Max=2.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084486 -0.000116590 0.000497872 2 6 -0.002242988 -0.000273009 0.002968851 3 6 -0.003084443 -0.000849018 0.003477013 4 6 -0.000491022 -0.000243386 0.000653722 5 1 0.000064451 -0.000016785 -0.000054159 6 1 0.000023144 0.000001148 -0.000008849 7 1 -0.000451150 -0.000082469 0.000522400 8 1 -0.000284885 -0.000026420 0.000335102 9 6 -0.001489399 -0.000429213 0.001714823 10 6 -0.001176679 -0.000414351 0.001574822 11 6 0.000071712 0.000499621 -0.000686999 12 6 0.000264965 -0.000249328 -0.000629851 13 1 -0.000023411 0.000061965 -0.000074418 14 1 0.000168750 0.000065260 -0.000221349 15 1 0.000129157 -0.000015468 -0.000173303 16 1 0.000035075 -0.000010761 -0.000091735 17 16 0.004559650 -0.000448848 -0.004580955 18 8 0.003097567 0.001083496 -0.005292213 19 8 0.000913993 0.001464156 0.000069224 ------------------------------------------------------------------- Cartesian Forces: Max 0.005292213 RMS 0.001524344 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 = 0.000000013 at pt 21 Maximum DWI gradient std dev = 0.005224740 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 3.03181 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.521752 -0.358225 1.767541 2 6 0 0.035416 0.822745 1.317617 3 6 0 -0.909334 -1.616827 0.260852 4 6 0 0.045933 -1.615195 1.216857 5 1 0 1.324082 -0.402469 2.506171 6 1 0 0.533335 -2.530361 1.546593 7 1 0 -1.192395 -2.531382 -0.262330 8 1 0 0.432715 1.772540 1.680068 9 6 0 -1.657144 -0.394522 -0.100134 10 6 0 -1.139320 0.897176 0.427967 11 6 0 -2.782194 -0.489252 -0.826686 12 6 0 -1.719005 2.080821 0.169099 13 1 0 -3.164908 -1.426193 -1.205559 14 1 0 -3.397026 0.357096 -1.095647 15 1 0 -2.595408 2.194630 -0.451813 16 1 0 -1.362392 3.018339 0.568239 17 16 0 1.418319 0.362881 -0.848396 18 8 0 0.728192 -0.780100 -1.336568 19 8 0 2.735152 0.531367 -0.350456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354122 0.000000 3 C 2.429443 2.821492 0.000000 4 C 1.452456 2.440044 1.351474 0.000000 5 H 1.091451 2.138802 3.391794 2.183277 0.000000 6 H 2.183375 3.397599 2.137515 1.088034 2.464547 7 H 3.432388 3.905627 1.090988 2.135615 4.304593 8 H 2.134418 1.091480 3.911915 3.441063 2.491515 9 C 2.870037 2.521213 1.477687 2.474869 3.959873 10 C 2.475813 1.475473 2.530026 2.887763 3.475106 11 C 4.202765 3.776016 2.441674 3.666349 5.289326 12 C 3.677629 2.445372 3.786369 4.227687 4.570451 13 H 4.855032 4.654698 2.697095 4.026577 5.914050 14 H 4.905747 4.221650 3.453271 4.592557 5.986560 15 H 4.599923 3.454589 4.228232 4.927059 5.554908 16 H 4.048396 2.708517 4.667388 4.886074 4.761791 17 S 2.857788 2.610653 3.250791 3.171986 3.442058 18 O 3.139441 3.177066 2.435848 2.771794 3.906960 19 O 3.190051 3.186839 4.274425 3.781018 3.320163 6 7 8 9 10 6 H 0.000000 7 H 2.500070 0.000000 8 H 4.306147 4.993761 0.000000 9 C 3.474438 2.192822 3.497541 0.000000 10 C 3.974558 3.497762 2.192103 1.488461 0.000000 11 C 4.559750 2.648822 4.662098 1.342605 2.489050 12 C 5.313524 4.662174 2.647257 2.490710 1.343155 13 H 4.740309 2.449884 5.612632 2.135336 3.488475 14 H 5.546764 3.728019 4.937105 2.140833 2.776747 15 H 6.009011 4.933512 3.727279 2.776280 2.139531 16 H 5.944664 5.614103 2.451650 3.490161 2.137468 17 S 3.858759 3.941581 3.058053 3.254539 2.907936 18 O 3.378462 2.812406 3.962748 2.714270 3.068296 19 O 4.221489 4.981347 3.311307 4.495797 3.968789 11 12 13 14 15 11 C 0.000000 12 C 2.954189 0.000000 13 H 1.080683 4.034782 0.000000 14 H 1.080122 2.717823 1.801688 0.000000 15 H 2.716365 1.080077 3.742035 2.105622 0.000000 16 H 4.032970 1.079549 5.113638 3.740384 1.799815 17 S 4.286130 3.718792 4.932983 4.821692 4.429739 18 O 3.559126 4.054710 3.948522 4.285870 4.547321 19 O 5.631124 4.744498 6.274867 6.179748 5.584943 16 17 18 19 16 H 0.000000 17 S 4.097641 0.000000 18 O 4.735712 1.421616 0.000000 19 O 4.880460 1.417879 2.592345 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4747802 0.8820939 0.8295501 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9655259345 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_IRC_PM6.chk" B after Tr= -0.000203 -0.000039 0.000119 Rot= 1.000000 0.000071 0.000061 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.426588912899E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=8.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.45D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.15D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.91D-08 Max=7.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.48D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.70D-09 Max=2.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000137622 -0.000130776 0.000475164 2 6 -0.002011244 -0.000283544 0.002640757 3 6 -0.002792375 -0.000734345 0.003169818 4 6 -0.000536568 -0.000225947 0.000664496 5 1 0.000051362 -0.000015332 -0.000046030 6 1 0.000006555 -0.000001966 0.000001906 7 1 -0.000404359 -0.000064163 0.000479265 8 1 -0.000256101 -0.000029646 0.000300749 9 6 -0.001426507 -0.000385520 0.001613481 10 6 -0.001129627 -0.000370106 0.001486065 11 6 0.000075651 0.000423892 -0.000607067 12 6 0.000251952 -0.000235367 -0.000547368 13 1 -0.000015195 0.000054032 -0.000071699 14 1 0.000155367 0.000052922 -0.000196785 15 1 0.000118145 -0.000015318 -0.000151830 16 1 0.000038139 -0.000010939 -0.000086986 17 16 0.004268574 -0.000389213 -0.004276831 18 8 0.002899528 0.000989289 -0.004916543 19 8 0.000844327 0.001372048 0.000069439 ------------------------------------------------------------------- Cartesian Forces: Max 0.004916543 RMS 0.001410538 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 = 0.000000039 at pt 70 Maximum DWI gradient std dev = 0.005419119 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 3.33504 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520995 -0.358783 1.769997 2 6 0 0.025580 0.821304 1.330408 3 6 0 -0.923075 -1.620207 0.276398 4 6 0 0.043118 -1.616429 1.220313 5 1 0 1.327392 -0.403568 2.504062 6 1 0 0.533697 -2.530994 1.547304 7 1 0 -1.216566 -2.537475 -0.236288 8 1 0 0.418420 1.771252 1.697188 9 6 0 -1.663879 -0.396349 -0.091947 10 6 0 -1.144803 0.895115 0.435338 11 6 0 -2.782051 -0.487374 -0.829738 12 6 0 -1.717836 2.079880 0.166504 13 1 0 -3.165751 -1.423363 -1.209902 14 1 0 -3.389497 0.361416 -1.107646 15 1 0 -2.589522 2.194107 -0.460984 16 1 0 -1.359996 3.017983 0.563150 17 16 0 1.426200 0.362159 -0.856367 18 8 0 0.739038 -0.776405 -1.354766 19 8 0 2.738351 0.536471 -0.350159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353248 0.000000 3 C 2.430508 2.823448 0.000000 4 C 1.453338 2.440281 1.350748 0.000000 5 H 1.091391 2.138338 3.392242 2.183668 0.000000 6 H 2.183633 3.397518 2.137036 1.088127 2.463997 7 H 3.433802 3.908818 1.091039 2.134670 4.305207 8 H 2.133746 1.091444 3.914108 3.441604 2.491409 9 C 2.870875 2.521913 1.477259 2.474765 3.960685 10 C 2.475572 1.475261 2.530073 2.887074 3.475334 11 C 4.205386 3.776462 2.441851 3.668659 5.292332 12 C 3.678401 2.445033 3.786075 4.227786 4.572210 13 H 4.858521 4.655781 2.697671 4.029896 5.917926 14 H 4.908305 4.221179 3.453352 4.595009 5.989881 15 H 4.601069 3.454335 4.227264 4.927244 5.557124 16 H 4.049341 2.708119 4.667541 4.886550 4.764054 17 S 2.870007 2.637146 3.275977 3.184388 3.447983 18 O 3.160078 3.204974 2.476957 2.796601 3.921189 19 O 3.195811 3.203836 4.295331 3.790203 3.319797 6 7 8 9 10 6 H 0.000000 7 H 2.498933 0.000000 8 H 4.306399 4.997663 0.000000 9 C 3.474650 2.192109 3.497923 0.000000 10 C 3.973922 3.498415 2.191699 1.488405 0.000000 11 C 4.562992 2.646855 4.661519 1.342733 2.488429 12 C 5.313771 4.661918 2.646098 2.490265 1.343245 13 H 4.744992 2.447139 5.612754 2.135462 3.488035 14 H 5.550337 3.726186 4.935074 2.140937 2.775659 15 H 6.009517 4.931872 3.726154 2.775512 2.139623 16 H 5.945232 5.614516 2.450132 3.489866 2.137572 17 S 3.865816 3.971975 3.085742 3.272348 2.926192 18 O 3.397464 2.859501 3.988455 2.741014 3.089872 19 O 4.227316 5.010337 3.331425 4.507378 3.978004 11 12 13 14 15 11 C 0.000000 12 C 2.952261 0.000000 13 H 1.080659 4.032823 0.000000 14 H 1.080124 2.714963 1.801653 0.000000 15 H 2.713556 1.080104 3.738850 2.101639 0.000000 16 H 4.031118 1.079544 5.111753 3.737349 1.799821 17 S 4.293227 3.725828 4.939543 4.822248 4.431521 18 O 3.571731 4.063109 3.960671 4.289580 4.549955 19 O 5.634989 4.744119 6.280010 6.176969 5.580885 16 17 18 19 16 H 0.000000 17 S 4.102599 0.000000 18 O 4.741490 1.420184 0.000000 19 O 4.877344 1.417171 2.594250 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4670499 0.8760461 0.8264124 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5031823700 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_IRC_PM6.chk" B after Tr= -0.000204 -0.000046 0.000128 Rot= 1.000000 0.000072 0.000061 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.505652980206E-02 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.16D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.23D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.11D-07 Max=3.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.80D-08 Max=7.08D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.45D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.63D-09 Max=2.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000189792 -0.000139756 0.000456565 2 6 -0.001791801 -0.000282904 0.002331956 3 6 -0.002527854 -0.000636449 0.002879950 4 6 -0.000582914 -0.000211650 0.000675623 5 1 0.000039063 -0.000014292 -0.000038301 6 1 -0.000008258 -0.000004512 0.000012262 7 1 -0.000360792 -0.000048913 0.000436396 8 1 -0.000227092 -0.000031046 0.000266379 9 6 -0.001348322 -0.000344188 0.001498297 10 6 -0.001066743 -0.000327197 0.001378948 11 6 0.000071248 0.000349422 -0.000519904 12 6 0.000231324 -0.000220175 -0.000457631 13 1 -0.000009506 0.000045728 -0.000065373 14 1 0.000141461 0.000041212 -0.000173025 15 1 0.000106094 -0.000014552 -0.000130188 16 1 0.000039182 -0.000011416 -0.000079302 17 16 0.003978289 -0.000323986 -0.003977564 18 8 0.002729767 0.000903369 -0.004563120 19 8 0.000776647 0.001271306 0.000068031 ------------------------------------------------------------------- Cartesian Forces: Max 0.004563120 RMS 0.001301622 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 = 0.000000064 at pt 69 Maximum DWI gradient std dev = 0.005629464 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 3.63827 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.519879 -0.359463 1.772579 2 6 0 0.016041 0.819763 1.342682 3 6 0 -0.936651 -1.623391 0.291768 4 6 0 0.039811 -1.617682 1.224169 5 1 0 1.330164 -0.404688 2.502236 6 1 0 0.533089 -2.531763 1.548718 7 1 0 -1.240214 -2.543164 -0.210549 8 1 0 0.404679 1.769771 1.713648 9 6 0 -1.670772 -0.398122 -0.083675 10 6 0 -1.150402 0.893102 0.442760 11 6 0 -2.781944 -0.485725 -0.832575 12 6 0 -1.716701 2.078938 0.164178 13 1 0 -3.166386 -1.420817 -1.214132 14 1 0 -3.382147 0.365322 -1.119200 15 1 0 -2.583846 2.193593 -0.469531 16 1 0 -1.357380 3.017582 0.558184 17 16 0 1.434203 0.361522 -0.864443 18 8 0 0.750195 -0.772743 -1.373201 19 8 0 2.741571 0.541609 -0.349839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352494 0.000000 3 C 2.431418 2.825074 0.000000 4 C 1.454074 2.440440 1.350142 0.000000 5 H 1.091332 2.137935 3.392618 2.183991 0.000000 6 H 2.183844 3.397428 2.136632 1.088209 2.463528 7 H 3.435007 3.911519 1.091080 2.133870 4.305709 8 H 2.133163 1.091407 3.915923 3.442028 2.491318 9 C 2.871607 2.522514 1.476881 2.474647 3.961388 10 C 2.475313 1.475068 2.530064 2.886389 3.475472 11 C 4.207707 3.776872 2.442035 3.670671 5.294994 12 C 3.679000 2.444747 3.785762 4.227755 4.573653 13 H 4.861632 4.656752 2.698239 4.032837 5.921391 14 H 4.910551 4.220789 3.453442 4.597117 5.992795 15 H 4.601985 3.454119 4.226369 4.927272 5.558951 16 H 4.050098 2.707790 4.667614 4.886854 4.765938 17 S 2.882654 2.663187 3.301159 3.197480 3.454335 18 O 3.181160 3.232813 2.518168 2.822215 3.935841 19 O 3.201953 3.220327 4.316039 3.799940 3.319921 6 7 8 9 10 6 H 0.000000 7 H 2.497951 0.000000 8 H 4.306609 5.000962 0.000000 9 C 3.474786 2.191503 3.498232 0.000000 10 C 3.973283 3.498971 2.191343 1.488347 0.000000 11 C 4.565771 2.645165 4.661017 1.342843 2.487885 12 C 5.313856 4.661683 2.645126 2.489852 1.343321 13 H 4.749069 2.444786 5.612865 2.135579 3.487650 14 H 5.553374 3.724622 4.933311 2.141019 2.774700 15 H 6.009792 4.930445 3.725209 2.774811 2.139700 16 H 5.945608 5.614853 2.448873 3.489589 2.137657 17 S 3.873816 4.002160 3.112818 3.290521 2.944747 18 O 3.417440 2.906523 4.014025 2.768447 3.112076 19 O 4.234090 5.038833 3.350735 4.519149 3.987381 11 12 13 14 15 11 C 0.000000 12 C 2.950552 0.000000 13 H 1.080638 4.031080 0.000000 14 H 1.080129 2.712426 1.801626 0.000000 15 H 2.711049 1.080127 3.736006 2.098078 0.000000 16 H 4.029485 1.079539 5.110087 3.734673 1.799827 17 S 4.300551 3.733064 4.946153 4.823085 4.433639 18 O 3.584782 4.072001 3.973023 4.293712 4.553197 19 O 5.638942 4.743815 6.285067 6.174376 5.577047 16 17 18 19 16 H 0.000000 17 S 4.107488 0.000000 18 O 4.747493 1.418894 0.000000 19 O 4.874048 1.416496 2.596222 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4593799 0.8699663 0.8231858 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0400947228 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_IRC_PM6.chk" B after Tr= -0.000209 -0.000053 0.000142 Rot= 1.000000 0.000072 0.000060 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.578119568667E-02 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.07D-07 Max=3.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.69D-08 Max=6.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.43D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.56D-09 Max=2.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000238909 -0.000145638 0.000442973 2 6 -0.001586516 -0.000274315 0.002044334 3 6 -0.002287813 -0.000552137 0.002607861 4 6 -0.000626785 -0.000199955 0.000687762 5 1 0.000027662 -0.000013603 -0.000030720 6 1 -0.000021396 -0.000006673 0.000022264 7 1 -0.000320797 -0.000036396 0.000394760 8 1 -0.000198708 -0.000030919 0.000232918 9 6 -0.001260456 -0.000305855 0.001376145 10 6 -0.000993606 -0.000287412 0.001261642 11 6 0.000058690 0.000279974 -0.000430175 12 6 0.000203371 -0.000204497 -0.000365855 13 1 -0.000006219 0.000037629 -0.000056706 14 1 0.000127374 0.000030597 -0.000150448 15 1 0.000093356 -0.000013415 -0.000109165 16 1 0.000038371 -0.000011976 -0.000069767 17 16 0.003696536 -0.000257246 -0.003690538 18 8 0.002583223 0.000824944 -0.004233416 19 8 0.000712622 0.001166895 0.000066129 ------------------------------------------------------------------- Cartesian Forces: Max 0.004233416 RMS 0.001198996 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 = 0.000000075 at pt 69 Maximum DWI gradient std dev = 0.005813529 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 3.94150 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.518362 -0.360256 1.775324 2 6 0 0.006835 0.818147 1.354395 3 6 0 -0.950075 -1.626401 0.306946 4 6 0 0.035952 -1.618966 1.228471 5 1 0 1.332342 -0.405847 2.500749 6 1 0 0.531450 -2.532673 1.550931 7 1 0 -1.263302 -2.548460 -0.185214 8 1 0 0.391620 1.768138 1.729289 9 6 0 -1.677772 -0.399835 -0.075388 10 6 0 -1.156060 0.891144 0.450147 11 6 0 -2.781919 -0.484319 -0.835126 12 6 0 -1.715651 2.077995 0.162188 13 1 0 -3.166924 -1.418592 -1.218068 14 1 0 -3.375054 0.368792 -1.130228 15 1 0 -2.578484 2.193100 -0.477331 16 1 0 -1.354643 3.017115 0.553496 17 16 0 1.442323 0.360988 -0.872625 18 8 0 0.761745 -0.769110 -1.391903 19 8 0 2.744811 0.546747 -0.349494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351841 0.000000 3 C 2.432193 2.826419 0.000000 4 C 1.454689 2.440538 1.349634 0.000000 5 H 1.091276 2.137582 3.392926 2.184256 0.000000 6 H 2.184014 3.397328 2.136292 1.088283 2.463121 7 H 3.436026 3.913782 1.091112 2.133196 4.306107 8 H 2.132661 1.091369 3.917410 3.442352 2.491249 9 C 2.872230 2.523026 1.476546 2.474506 3.961982 10 C 2.475032 1.474896 2.530014 2.885712 3.475528 11 C 4.209715 3.777244 2.442199 3.672364 5.297298 12 C 3.679415 2.444491 3.785448 4.227599 4.574779 13 H 4.864340 4.657608 2.698754 4.035358 5.924411 14 H 4.912477 4.220480 3.453519 4.598870 5.995302 15 H 4.602666 3.453924 4.225565 4.927158 5.560400 16 H 4.050635 2.707493 4.667623 4.886982 4.767426 17 S 2.895778 2.688724 3.326360 3.211339 3.461182 18 O 3.202768 3.260586 2.559563 2.848752 3.950984 19 O 3.208517 3.236265 4.336550 3.810276 3.320600 6 7 8 9 10 6 H 0.000000 7 H 2.497115 0.000000 8 H 4.306778 5.003709 0.000000 9 C 3.474849 2.190990 3.498478 0.000000 10 C 3.972648 3.499438 2.191035 1.488287 0.000000 11 C 4.568090 2.643722 4.660594 1.342938 2.487418 12 C 5.313787 4.661481 2.644317 2.489482 1.343384 13 H 4.752526 2.442779 5.612967 2.135686 3.487320 14 H 5.555888 3.723293 4.931819 2.141084 2.773874 15 H 6.009864 4.929242 3.724417 2.774194 2.139766 16 H 5.945785 5.615128 2.447829 3.489334 2.137725 17 S 3.882858 4.032100 3.139109 3.308992 2.963508 18 O 3.438526 2.953473 4.039363 2.796572 3.134895 19 O 4.241864 5.066781 3.369072 4.531047 3.996852 11 12 13 14 15 11 C 0.000000 12 C 2.949071 0.000000 13 H 1.080620 4.029568 0.000000 14 H 1.080135 2.710228 1.801603 0.000000 15 H 2.708870 1.080145 3.733533 2.094970 0.000000 16 H 4.028080 1.079534 5.108649 3.732372 1.799831 17 S 4.308152 3.740555 4.952917 4.824266 4.436189 18 O 3.598425 4.081507 3.985786 4.298419 4.557220 19 O 5.643021 4.743655 6.290118 6.172031 5.573535 16 17 18 19 16 H 0.000000 17 S 4.112402 0.000000 18 O 4.753858 1.417729 0.000000 19 O 4.870691 1.415856 2.598200 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4517749 0.8638512 0.8198570 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5757631290 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_IRC_PM6.chk" B after Tr= -0.000216 -0.000061 0.000161 Rot= 1.000000 0.000072 0.000058 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.644422626544E-02 A.U. after 14 cycles NFock= 13 Conv=0.37D-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=1.44D-02 Max=1.97D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=6.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.03D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.57D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.52D-09 Max=2.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000283336 -0.000149781 0.000434315 2 6 -0.001396330 -0.000260297 0.001778962 3 6 -0.002069270 -0.000478909 0.002353237 4 6 -0.000665528 -0.000190370 0.000700534 5 1 0.000017264 -0.000013210 -0.000023216 6 1 -0.000032885 -0.000008543 0.000031800 7 1 -0.000284407 -0.000026319 0.000354871 8 1 -0.000171535 -0.000029573 0.000201016 9 6 -0.001167328 -0.000270784 0.001252391 10 6 -0.000914785 -0.000251708 0.001140712 11 6 0.000039080 0.000217945 -0.000341707 12 6 0.000169060 -0.000188829 -0.000276242 13 1 -0.000005003 0.000030147 -0.000046814 14 1 0.000113345 0.000021366 -0.000129272 15 1 0.000080238 -0.000012115 -0.000089334 16 1 0.000035982 -0.000012444 -0.000059327 17 16 0.003428265 -0.000192602 -0.003420234 18 8 0.002454286 0.000753352 -0.003926101 19 8 0.000652886 0.001062673 0.000064409 ------------------------------------------------------------------- Cartesian Forces: Max 0.003926101 RMS 0.001103359 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 = 0.000000078 at pt 69 Maximum DWI gradient std dev = 0.005941075 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 4.24471 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.516412 -0.361156 1.778272 2 6 0 -0.002002 0.816475 1.365507 3 6 0 -0.963345 -1.629253 0.321903 4 6 0 0.031494 -1.620295 1.233261 5 1 0 1.333875 -0.407062 2.499667 6 1 0 0.528726 -2.533730 1.554039 7 1 0 -1.285784 -2.553375 -0.160391 8 1 0 0.379360 1.766389 1.743962 9 6 0 -1.684829 -0.401487 -0.067152 10 6 0 -1.161725 0.889250 0.457428 11 6 0 -2.782029 -0.483159 -0.837332 12 6 0 -1.714747 2.077051 0.160591 13 1 0 -3.167478 -1.416703 -1.221557 14 1 0 -3.368295 0.371825 -1.140647 15 1 0 -2.573541 2.192630 -0.484279 16 1 0 -1.351893 3.016570 0.549214 17 16 0 1.450558 0.360572 -0.880917 18 8 0 0.773753 -0.765503 -1.410885 19 8 0 2.748073 0.551854 -0.349121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351275 0.000000 3 C 2.432851 2.827521 0.000000 4 C 1.455203 2.440586 1.349207 0.000000 5 H 1.091221 2.137271 3.393174 2.184472 0.000000 6 H 2.184150 3.397219 2.136004 1.088348 2.462762 7 H 3.436880 3.915654 1.091135 2.132633 4.306411 8 H 2.132231 1.091331 3.918609 3.442595 2.491200 9 C 2.872747 2.523460 1.476249 2.474334 3.962469 10 C 2.474730 1.474741 2.529936 2.885048 3.475512 11 C 4.211411 3.777578 2.442328 3.673737 5.299247 12 C 3.679648 2.444252 3.785143 4.227333 4.575608 13 H 4.866641 4.658350 2.699194 4.037450 5.926977 14 H 4.914092 4.220243 3.453570 4.600277 5.997412 15 H 4.603126 3.453741 4.224861 4.926921 5.561495 16 H 4.050948 2.707205 4.667580 4.886941 4.768529 17 S 2.909434 2.713705 3.351583 3.226039 3.468605 18 O 3.224972 3.288282 2.601179 2.876305 3.966690 19 O 3.215541 3.251597 4.356849 3.821252 3.321907 6 7 8 9 10 6 H 0.000000 7 H 2.496417 0.000000 8 H 4.306903 5.005959 0.000000 9 C 3.474844 2.190560 3.498671 0.000000 10 C 3.972024 3.499822 2.190773 1.488228 0.000000 11 C 4.569966 2.642498 4.660250 1.343018 2.487025 12 C 5.313583 4.661318 2.643645 2.489159 1.343435 13 H 4.755376 2.441080 5.613060 2.135782 3.487041 14 H 5.557909 3.722171 4.930588 2.141136 2.773179 15 H 6.009765 4.928264 3.723757 2.773670 2.139822 16 H 5.945774 5.615353 2.446960 3.489106 2.137774 17 S 3.893041 4.061750 3.164456 3.327702 2.982397 18 O 3.460844 3.000319 4.064368 2.825376 3.158302 19 O 4.250688 5.094121 3.386280 4.543015 4.006355 11 12 13 14 15 11 C 0.000000 12 C 2.947815 0.000000 13 H 1.080604 4.028285 0.000000 14 H 1.080142 2.708364 1.801585 0.000000 15 H 2.707020 1.080159 3.731437 2.092315 0.000000 16 H 4.026897 1.079531 5.107434 3.730440 1.799836 17 S 4.316083 3.748359 4.959940 4.825861 4.439272 18 O 3.612792 4.091733 3.999151 4.303848 4.562184 19 O 5.647268 4.743711 6.295245 6.169999 5.570457 16 17 18 19 16 H 0.000000 17 S 4.117443 0.000000 18 O 4.760717 1.416678 0.000000 19 O 4.867397 1.415253 2.600137 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4442424 0.8576980 0.8164131 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1098228490 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_IRC_PM6.chk" B after Tr= -0.000228 -0.000069 0.000183 Rot= 1.000000 0.000072 0.000055 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.705024362674E-02 A.U. after 13 cycles NFock= 12 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=1.45D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=6.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.99D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.44D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.38D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.38D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000321899 -0.000152941 0.000429785 2 6 -0.001221748 -0.000242808 0.001536531 3 6 -0.001869689 -0.000414920 0.002115555 4 6 -0.000697083 -0.000182366 0.000712806 5 1 0.000007966 -0.000013052 -0.000015836 6 1 -0.000042711 -0.000010140 0.000040668 7 1 -0.000251503 -0.000018359 0.000317018 8 1 -0.000146015 -0.000027322 0.000171157 9 6 -0.001072327 -0.000239027 0.001131029 10 6 -0.000833943 -0.000220435 0.001021172 11 6 0.000014093 0.000164560 -0.000257526 12 6 0.000129920 -0.000173459 -0.000191962 13 1 -0.000005412 0.000023539 -0.000036600 14 1 0.000099569 0.000013661 -0.000109647 15 1 0.000067061 -0.000010797 -0.000071077 16 1 0.000032353 -0.000012702 -0.000048741 17 16 0.003176384 -0.000132862 -0.003169087 18 8 0.002337522 0.000687930 -0.003638424 19 8 0.000597462 0.000961499 0.000063181 ------------------------------------------------------------------- Cartesian Forces: Max 0.003638424 RMS 0.001014918 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 = 0.000000074 at pt 69 Maximum DWI gradient std dev = 0.005994206 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 4.54793 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.514003 -0.362161 1.781464 2 6 0 -0.010435 0.814767 1.375977 3 6 0 -0.976448 -1.631955 0.336598 4 6 0 0.026404 -1.621680 1.238579 5 1 0 1.334717 -0.408346 2.499059 6 1 0 0.524875 -2.534942 1.558123 7 1 0 -1.307608 -2.557917 -0.136195 8 1 0 0.368003 1.764564 1.757534 9 6 0 -1.691898 -0.403075 -0.059024 10 6 0 -1.167352 0.887423 0.464539 11 6 0 -2.782323 -0.482238 -0.839141 12 6 0 -1.714049 2.076101 0.159433 13 1 0 -3.168160 -1.415149 -1.224478 14 1 0 -3.361950 0.374434 -1.150373 15 1 0 -2.569126 2.192177 -0.490287 16 1 0 -1.349244 3.015941 0.545438 17 16 0 1.458909 0.360282 -0.889325 18 8 0 0.786260 -0.761924 -1.430143 19 8 0 2.751357 0.556904 -0.348713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350782 0.000000 3 C 2.433405 2.828416 0.000000 4 C 1.455632 2.440596 1.348847 0.000000 5 H 1.091168 2.136996 3.393368 2.184644 0.000000 6 H 2.184257 3.397099 2.135762 1.088407 2.462441 7 H 3.437591 3.917182 1.091149 2.132166 4.306634 8 H 2.131865 1.091291 3.919560 3.442768 2.491171 9 C 2.873163 2.523823 1.475985 2.474133 3.962854 10 C 2.474410 1.474603 2.529838 2.884404 3.475433 11 C 4.212808 3.777874 2.442416 3.674806 5.300854 12 C 3.679718 2.444022 3.784855 4.226975 4.576167 13 H 4.868551 4.658982 2.699549 4.039127 5.929104 14 H 4.915409 4.220069 3.453592 4.601359 5.999148 15 H 4.603387 3.453563 4.224257 4.926587 5.562274 16 H 4.051052 2.706912 4.667497 4.886756 4.769279 17 S 2.923677 2.738087 3.376813 3.241639 3.476688 18 O 3.247823 3.315869 2.643004 2.904934 3.983021 19 O 3.223055 3.266273 4.376904 3.832896 3.323911 6 7 8 9 10 6 H 0.000000 7 H 2.495843 0.000000 8 H 4.306986 5.007767 0.000000 9 C 3.474781 2.190201 3.498819 0.000000 10 C 3.971415 3.500131 2.190554 1.488170 0.000000 11 C 4.571436 2.641470 4.659978 1.343084 2.486701 12 C 5.313270 4.661193 2.643090 2.488881 1.343475 13 H 4.757658 2.439659 5.613147 2.135867 3.486810 14 H 5.559480 3.721231 4.929597 2.141176 2.772608 15 H 6.009532 4.927495 3.723208 2.773238 2.139870 16 H 5.945600 5.615537 2.446234 3.488904 2.137807 17 S 3.904452 4.091052 3.188722 3.346596 3.001346 18 O 3.484487 3.046994 4.088932 2.854822 3.182258 19 O 4.260605 5.120788 3.402219 4.554997 4.015831 11 12 13 14 15 11 C 0.000000 12 C 2.946771 0.000000 13 H 1.080591 4.027217 0.000000 14 H 1.080148 2.706814 1.801569 0.000000 15 H 2.705485 1.080169 3.729702 2.090090 0.000000 16 H 4.025919 1.079528 5.106428 3.728849 1.799839 17 S 4.324397 3.756540 4.967319 4.827943 4.442987 18 O 3.627988 4.102766 4.013283 4.310131 4.568223 19 O 5.651721 4.744051 6.300527 6.168344 5.567917 16 17 18 19 16 H 0.000000 17 S 4.122717 0.000000 18 O 4.768182 1.415729 0.000000 19 O 4.864288 1.414688 2.602000 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4367925 0.8515062 0.8128425 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6421250113 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_IRC_PM6.chk" B after Tr= -0.000243 -0.000077 0.000208 Rot= 1.000000 0.000072 0.000051 0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760391261474E-02 A.U. after 13 cycles NFock= 12 Conv=0.96D-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=1.45D-02 Max=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.95D-07 Max=2.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.30D-08 Max=6.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.35D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000353835 -0.000155346 0.000428127 2 6 -0.001063062 -0.000223400 0.001317513 3 6 -0.001687020 -0.000358816 0.001894382 4 6 -0.000719975 -0.000175393 0.000722968 5 1 -0.000000175 -0.000013062 -0.000008701 6 1 -0.000050859 -0.000011435 0.000048609 7 1 -0.000221905 -0.000012265 0.000281384 8 1 -0.000122499 -0.000024493 0.000143710 9 6 -0.000978061 -0.000210465 0.001014883 10 6 -0.000753942 -0.000193494 0.000906675 11 6 -0.000014305 0.000120123 -0.000179917 12 6 0.000087880 -0.000158532 -0.000115219 13 1 -0.000006975 0.000017923 -0.000026726 14 1 0.000086217 0.000007495 -0.000091689 15 1 0.000054167 -0.000009549 -0.000054646 16 1 0.000027843 -0.000012698 -0.000038557 17 16 0.002942357 -0.000079861 -0.002938061 18 8 0.002228123 0.000627914 -0.003367200 19 8 0.000546024 0.000865355 0.000062465 ------------------------------------------------------------------- Cartesian Forces: Max 0.003367200 RMS 0.000933537 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 = 0.000000068 at pt 69 Maximum DWI gradient std dev = 0.005962851 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 4.85113 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.511121 -0.363270 1.784936 2 6 0 -0.018437 0.813037 1.385776 3 6 0 -0.989359 -1.634516 0.350983 4 6 0 0.020670 -1.623128 1.244451 5 1 0 1.334832 -0.409715 2.498993 6 1 0 0.519878 -2.536312 1.563244 7 1 0 -1.328720 -2.562097 -0.112746 8 1 0 0.357630 1.762697 1.769900 9 6 0 -1.698939 -0.404596 -0.051055 10 6 0 -1.172902 0.885665 0.471431 11 6 0 -2.782850 -0.481540 -0.840511 12 6 0 -1.713617 2.075146 0.158746 13 1 0 -3.169070 -1.413909 -1.226745 14 1 0 -3.356093 0.376643 -1.159329 15 1 0 -2.565334 2.191732 -0.495290 16 1 0 -1.346805 3.015229 0.542243 17 16 0 1.467378 0.360124 -0.897858 18 8 0 0.799288 -0.758380 -1.449647 19 8 0 2.754660 0.561875 -0.348264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350355 0.000000 3 C 2.433871 2.829134 0.000000 4 C 1.455991 2.440574 1.348544 0.000000 5 H 1.091116 2.136752 3.393515 2.184781 0.000000 6 H 2.184339 3.396972 2.135558 1.088459 2.462152 7 H 3.438176 3.918410 1.091154 2.131783 4.306790 8 H 2.131553 1.091252 3.920301 3.442884 2.491159 9 C 2.873489 2.524124 1.475751 2.473906 3.963147 10 C 2.474079 1.474480 2.529725 2.883785 3.475305 11 C 4.213930 3.778130 2.442462 3.675597 5.302146 12 C 3.679650 2.443800 3.784586 4.226551 4.576497 13 H 4.870100 4.659512 2.699822 4.040424 5.930823 14 H 4.916453 4.219946 3.453582 4.602148 6.000538 15 H 4.603481 3.453389 4.223748 4.926182 5.562783 16 H 4.050979 2.706614 4.667384 4.886454 4.769726 17 S 2.938556 2.761840 3.402021 3.258181 3.485515 18 O 3.271342 3.343299 2.684984 2.934655 4.000016 19 O 3.231084 3.280251 4.396675 3.845215 3.326675 6 7 8 9 10 6 H 0.000000 7 H 2.495380 0.000000 8 H 4.307031 5.009189 0.000000 9 C 3.474669 2.189903 3.498930 0.000000 10 C 3.970830 3.500372 2.190373 1.488114 0.000000 11 C 4.572542 2.640616 4.659771 1.343140 2.486439 12 C 5.312877 4.661102 2.642632 2.488645 1.343506 13 H 4.759429 2.438487 5.613227 2.135941 3.486622 14 H 5.560653 3.720452 4.928820 2.141206 2.772148 15 H 6.009201 4.926910 3.722751 2.772887 2.139913 16 H 5.945297 5.615683 2.445624 3.488725 2.137825 17 S 3.917157 4.119944 3.211804 3.365626 3.020303 18 O 3.509504 3.093398 4.112952 2.884850 3.206706 19 O 4.271636 5.146713 3.416774 4.566940 4.025231 11 12 13 14 15 11 C 0.000000 12 C 2.945916 0.000000 13 H 1.080580 4.026342 0.000000 14 H 1.080153 2.705542 1.801554 0.000000 15 H 2.704233 1.080175 3.728293 2.088252 0.000000 16 H 4.025125 1.079527 5.105608 3.727562 1.799843 17 S 4.333143 3.765162 4.975139 4.830581 4.447428 18 O 3.644091 4.114668 4.028308 4.317377 4.575439 19 O 5.656415 4.744739 6.306031 6.167125 5.566003 16 17 18 19 16 H 0.000000 17 S 4.128328 0.000000 18 O 4.776344 1.414874 0.000000 19 O 4.861477 1.414161 2.603766 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4294377 0.8452783 0.8091359 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.1727723216 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_IRC_PM6.chk" B after Tr= -0.000262 -0.000084 0.000235 Rot= 1.000000 0.000071 0.000047 0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.810976553208E-02 A.U. after 13 cycles NFock= 12 Conv=0.91D-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=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.44D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.91D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.14D-08 Max=6.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.32D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000378782 -0.000156866 0.000427872 2 6 -0.000920417 -0.000203329 0.001122154 3 6 -0.001519651 -0.000309606 0.001689470 4 6 -0.000733338 -0.000168901 0.000729271 5 1 -0.000007134 -0.000013160 -0.000001969 6 1 -0.000057325 -0.000012377 0.000055366 7 1 -0.000195407 -0.000007771 0.000248125 8 1 -0.000101265 -0.000021412 0.000118942 9 6 -0.000886542 -0.000184921 0.000905821 10 6 -0.000676978 -0.000170503 0.000799730 11 6 -0.000044089 0.000084279 -0.000110498 12 6 0.000045040 -0.000144133 -0.000047369 13 1 -0.000009238 0.000013315 -0.000017647 14 1 0.000073470 0.000002782 -0.000075486 15 1 0.000041903 -0.000008406 -0.000040166 16 1 0.000022823 -0.000012421 -0.000029139 17 16 0.002726569 -0.000034532 -0.002727157 18 8 0.002122207 0.000572489 -0.003109447 19 8 0.000498154 0.000775473 0.000062125 ------------------------------------------------------------------- Cartesian Forces: Max 0.003109447 RMS 0.000858853 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 = 0.000000060 at pt 69 Maximum DWI gradient std dev = 0.005850159 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 5.15433 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.507761 -0.364481 1.788720 2 6 0 -0.025989 0.811300 1.394891 3 6 0 -1.002048 -1.636938 0.365011 4 6 0 0.014296 -1.624643 1.250886 5 1 0 1.334202 -0.411178 2.499522 6 1 0 0.513746 -2.537839 1.569430 7 1 0 -1.349070 -2.565925 -0.090155 8 1 0 0.348291 1.760819 1.780994 9 6 0 -1.705916 -0.406050 -0.043288 10 6 0 -1.178345 0.883979 0.478069 11 6 0 -2.783650 -0.481044 -0.841418 12 6 0 -1.713503 2.074183 0.158552 13 1 0 -3.170293 -1.412955 -1.228307 14 1 0 -3.350791 0.378487 -1.167452 15 1 0 -2.562248 2.191284 -0.499249 16 1 0 -1.344674 3.014439 0.539681 17 16 0 1.475967 0.360099 -0.906529 18 8 0 0.812832 -0.754880 -1.469344 19 8 0 2.757978 0.566748 -0.347769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349982 0.000000 3 C 2.434260 2.829702 0.000000 4 C 1.456291 2.440529 1.348288 0.000000 5 H 1.091065 2.136535 3.393625 2.184889 0.000000 6 H 2.184401 3.396838 2.135387 1.088507 2.461891 7 H 3.438655 3.919381 1.091153 2.131470 4.306890 8 H 2.131289 1.091214 3.920865 3.442953 2.491159 9 C 2.873734 2.524372 1.475542 2.473658 3.963360 10 C 2.473745 1.474370 2.529602 2.883197 3.475139 11 C 4.214807 3.778349 2.442472 3.676147 5.303156 12 C 3.679476 2.443586 3.784338 4.226086 4.576643 13 H 4.871328 4.659949 2.700021 4.041388 5.932178 14 H 4.917254 4.219862 3.453545 4.602684 6.001619 15 H 4.603444 3.453221 4.223323 4.925734 5.563071 16 H 4.050768 2.706314 4.667249 4.886072 4.769927 17 S 2.954117 2.784958 3.427175 3.275687 3.495160 18 O 3.295522 3.370517 2.727026 2.965434 4.017692 19 O 3.239637 3.293500 4.416116 3.858197 3.330247 6 7 8 9 10 6 H 0.000000 7 H 2.495013 0.000000 8 H 4.307040 5.010284 0.000000 9 C 3.474518 2.189656 3.499013 0.000000 10 C 3.970274 3.500551 2.190224 1.488059 0.000000 11 C 4.573337 2.639914 4.659619 1.343185 2.486230 12 C 5.312435 4.661037 2.642255 2.488444 1.343529 13 H 4.760760 2.437536 5.613303 2.136007 3.486471 14 H 5.561486 3.719814 4.928224 2.141228 2.771784 15 H 6.008808 4.926479 3.722372 2.772607 2.139950 16 H 5.944906 5.615797 2.445108 3.488567 2.137832 17 S 3.931194 4.148363 3.233644 3.384752 3.039232 18 O 3.535893 3.139405 4.136332 2.915374 3.231573 19 O 4.283771 5.171832 3.429873 4.578798 4.034511 11 12 13 14 15 11 C 0.000000 12 C 2.945223 0.000000 13 H 1.080572 4.025636 0.000000 14 H 1.080157 2.704512 1.801540 0.000000 15 H 2.703227 1.080178 3.727168 2.086751 0.000000 16 H 4.024486 1.079526 5.104948 3.726534 1.799847 17 S 4.342361 3.774282 4.983472 4.833841 4.452674 18 O 3.661142 4.127471 4.044310 4.325670 4.583900 19 O 5.661377 4.745826 6.311812 6.166392 5.564789 16 17 18 19 16 H 0.000000 17 S 4.134375 0.000000 18 O 4.785267 1.414103 0.000000 19 O 4.859065 1.413671 2.605422 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4221921 0.8390200 0.8052861 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7021122551 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_IRC_PM6.chk" B after Tr= -0.000283 -0.000091 0.000263 Rot= 1.000000 0.000070 0.000042 0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.857207842972E-02 A.U. after 13 cycles NFock= 12 Conv=0.85D-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=1.45D-02 Max=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.25D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.41D-06 Max=6.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.87D-07 Max=2.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.97D-08 Max=5.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.29D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000396720 -0.000157183 0.000427576 2 6 -0.000793800 -0.000183588 0.000950401 3 6 -0.001366358 -0.000266524 0.001500722 4 6 -0.000736866 -0.000162383 0.000730106 5 1 -0.000012929 -0.000013269 0.000004201 6 1 -0.000062137 -0.000012913 0.000060711 7 1 -0.000171785 -0.000004612 0.000217378 8 1 -0.000082519 -0.000018381 0.000097037 9 6 -0.000799322 -0.000162169 0.000805005 10 6 -0.000604683 -0.000150931 0.000701927 11 6 -0.000073350 0.000056227 -0.000050264 12 6 0.000003463 -0.000130328 0.000010932 13 1 -0.000011798 0.000009664 -0.000009657 14 1 0.000061498 -0.000000621 -0.000061094 15 1 0.000030601 -0.000007378 -0.000027679 16 1 0.000017621 -0.000011900 -0.000020696 17 16 0.002528740 0.000003072 -0.002535578 18 8 0.002016965 0.000520738 -0.002862896 19 8 0.000453378 0.000692479 0.000061867 ------------------------------------------------------------------- Cartesian Forces: Max 0.002862896 RMS 0.000790370 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 = 0.000000053 at pt 69 Maximum DWI gradient std dev = 0.005669299 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 5.45753 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.503930 -0.365793 1.792837 2 6 0 -0.033090 0.809566 1.403326 3 6 0 -1.014487 -1.639228 0.378633 4 6 0 0.007308 -1.626226 1.257875 5 1 0 1.332819 -0.412743 2.500688 6 1 0 0.506516 -2.539516 1.576673 7 1 0 -1.368615 -2.569416 -0.068518 8 1 0 0.340000 1.758955 1.790796 9 6 0 -1.712798 -0.407436 -0.035757 10 6 0 -1.183659 0.882363 0.484430 11 6 0 -2.784754 -0.480722 -0.841849 12 6 0 -1.713749 2.073214 0.158858 13 1 0 -3.171892 -1.412251 -1.229143 14 1 0 -3.346100 0.380005 -1.174698 15 1 0 -2.559924 2.190825 -0.502156 16 1 0 -1.342934 3.013582 0.537781 17 16 0 1.484683 0.360203 -0.915351 18 8 0 0.826869 -0.751438 -1.489163 19 8 0 2.761305 0.571510 -0.347224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349658 0.000000 3 C 2.434584 2.830147 0.000000 4 C 1.456540 2.440466 1.348072 0.000000 5 H 1.091015 2.136340 3.393703 2.184972 0.000000 6 H 2.184446 3.396700 2.135244 1.088549 2.461654 7 H 3.439044 3.920137 1.091147 2.131218 4.306948 8 H 2.131063 1.091177 3.921286 3.442984 2.491166 9 C 2.873912 2.524574 1.475354 2.473398 3.963504 10 C 2.473414 1.474272 2.529473 2.882644 3.474947 11 C 4.215474 3.778533 2.442450 3.676497 5.303921 12 C 3.679231 2.443383 3.784111 4.225604 4.576650 13 H 4.872279 4.660305 2.700159 4.042073 5.933218 14 H 4.917846 4.219806 3.453485 4.603012 6.002432 15 H 4.603313 3.453061 4.222970 4.925268 5.563190 16 H 4.050462 2.706020 4.667102 4.885643 4.769943 17 S 2.970392 2.807459 3.452241 3.294154 3.505685 18 O 3.320322 3.397463 2.769011 2.997190 4.036039 19 O 3.248714 3.306016 4.435181 3.871807 3.334656 6 7 8 9 10 6 H 0.000000 7 H 2.494727 0.000000 8 H 4.307020 5.011109 0.000000 9 C 3.474341 2.189450 3.499075 0.000000 10 C 3.969753 3.500677 2.190101 1.488007 0.000000 11 C 4.573876 2.639344 4.659513 1.343222 2.486066 12 C 5.311972 4.660990 2.641943 2.488272 1.343547 13 H 4.761724 2.436778 5.613374 2.136066 3.486353 14 H 5.562040 3.719296 4.927777 2.141244 2.771501 15 H 6.008386 4.926170 3.722056 2.772384 2.139984 16 H 5.944464 5.615881 2.444668 3.488425 2.137828 17 S 3.946564 4.176255 3.254234 3.403945 3.058118 18 O 3.563593 3.184874 4.158996 2.946292 3.256777 19 O 4.296968 5.196088 3.441493 4.590528 4.043639 11 12 13 14 15 11 C 0.000000 12 C 2.944665 0.000000 13 H 1.080564 4.025071 0.000000 14 H 1.080161 2.703682 1.801526 0.000000 15 H 2.702425 1.080178 3.726281 2.085534 0.000000 16 H 4.023976 1.079527 5.104420 3.725719 1.799851 17 S 4.352086 3.783952 4.992369 4.837780 4.458784 18 O 3.679147 4.141179 4.061327 4.335057 4.593633 19 O 5.666623 4.747350 6.317905 6.166180 5.564321 16 17 18 19 16 H 0.000000 17 S 4.140945 0.000000 18 O 4.794989 1.413409 0.000000 19 O 4.857132 1.413217 2.606964 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4150696 0.8327400 0.8012888 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2306891584 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_IRC_PM6.chk" B after Tr= -0.000306 -0.000096 0.000292 Rot= 1.000000 0.000069 0.000038 0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.899479370298E-02 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.25D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=5.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.83D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.79D-08 Max=5.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=2.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000407908 -0.000155932 0.000425983 2 6 -0.000683001 -0.000164928 0.000801856 3 6 -0.001226154 -0.000228957 0.001328130 4 6 -0.000730838 -0.000155438 0.000724239 5 1 -0.000017602 -0.000013318 0.000009655 6 1 -0.000065349 -0.000013016 0.000064489 7 1 -0.000150803 -0.000002509 0.000189259 8 1 -0.000066367 -0.000015635 0.000078069 9 6 -0.000717590 -0.000141986 0.000713039 10 6 -0.000538236 -0.000134198 0.000614158 11 6 -0.000100441 0.000034982 0.000000335 12 6 -0.000035007 -0.000117193 0.000059544 13 1 -0.000014325 0.000006864 -0.000002896 14 1 0.000050464 -0.000002916 -0.000048526 15 1 0.000020526 -0.000006463 -0.000017140 16 1 0.000012535 -0.000011186 -0.000013328 17 16 0.002348064 0.000033462 -0.002362076 18 8 0.001910716 0.000471828 -0.002626178 19 8 0.000411317 0.000616539 0.000061386 ------------------------------------------------------------------- Cartesian Forces: Max 0.002626178 RMS 0.000727551 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 = 0.000000047 at pt 69 Maximum DWI gradient std dev = 0.005444546 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 5.76072 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.499641 -0.367199 1.797299 2 6 0 -0.039754 0.807845 1.411109 3 6 0 -1.026648 -1.641390 0.391812 4 6 0 -0.000254 -1.627871 1.265389 5 1 0 1.330694 -0.414412 2.502514 6 1 0 0.498258 -2.541328 1.584927 7 1 0 -1.387328 -2.572589 -0.047911 8 1 0 0.332728 1.757123 1.799334 9 6 0 -1.719565 -0.408754 -0.028482 10 6 0 -1.188835 0.880816 0.490508 11 6 0 -2.786183 -0.480546 -0.841809 12 6 0 -1.714380 2.072240 0.159658 13 1 0 -3.173909 -1.411756 -1.229263 14 1 0 -3.342054 0.381242 -1.181047 15 1 0 -2.558390 2.190349 -0.504029 16 1 0 -1.341650 3.012667 0.536553 17 16 0 1.493532 0.360432 -0.924343 18 8 0 0.841357 -0.748073 -1.509016 19 8 0 2.764634 0.576151 -0.346624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349376 0.000000 3 C 2.434854 2.830490 0.000000 4 C 1.456749 2.440391 1.347889 0.000000 5 H 1.090966 2.136165 3.393759 2.185036 0.000000 6 H 2.184477 3.396561 2.135123 1.088587 2.461440 7 H 3.439360 3.920718 1.091136 2.131015 4.306976 8 H 2.130869 1.091142 3.921595 3.442987 2.491176 9 C 2.874035 2.524738 1.475185 2.473132 3.963591 10 C 2.473094 1.474184 2.529341 2.882131 3.474738 11 C 4.215967 3.778686 2.442405 3.676689 5.304484 12 C 3.678943 2.443195 3.783902 4.225127 4.576559 13 H 4.873002 4.660593 2.700249 4.042535 5.933996 14 H 4.918265 4.219769 3.453409 4.603175 6.003021 15 H 4.603120 3.452912 4.222675 4.924805 5.563187 16 H 4.050101 2.705739 4.666949 4.885196 4.769831 17 S 2.987407 2.829396 3.477191 3.313559 3.517137 18 O 3.345677 3.424086 2.810802 3.029798 4.055016 19 O 3.258298 3.317815 4.453829 3.885988 3.339909 6 7 8 9 10 6 H 0.000000 7 H 2.494509 0.000000 8 H 4.306976 5.011717 0.000000 9 C 3.474147 2.189278 3.499120 0.000000 10 C 3.969270 3.500757 2.189998 1.487957 0.000000 11 C 4.574213 2.638884 4.659443 1.343253 2.485940 12 C 5.311513 4.660953 2.641683 2.488123 1.343559 13 H 4.762396 2.436185 5.613440 2.136119 3.486262 14 H 5.562376 3.718880 4.927448 2.141255 2.771286 15 H 6.007961 4.925952 3.721792 2.772203 2.140015 16 H 5.944006 5.615938 2.444289 3.488295 2.137816 17 S 3.963233 4.203581 3.273626 3.423186 3.076962 18 O 3.592487 3.229663 4.180896 2.977489 3.282233 19 O 4.311151 5.219442 3.451666 4.602096 4.052595 11 12 13 14 15 11 C 0.000000 12 C 2.944217 0.000000 13 H 1.080558 4.024619 0.000000 14 H 1.080164 2.703015 1.801511 0.000000 15 H 2.701789 1.080177 3.725586 2.084550 0.000000 16 H 4.023567 1.079527 5.103999 3.725072 1.799854 17 S 4.362340 3.794213 5.001863 4.842440 4.465795 18 O 3.698078 4.155771 4.079351 4.345555 4.604628 19 O 5.672159 4.749334 6.324328 6.166514 5.564620 16 17 18 19 16 H 0.000000 17 S 4.148111 0.000000 18 O 4.805521 1.412783 0.000000 19 O 4.855737 1.412797 2.608393 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4080835 0.8264492 0.7971418 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7591712718 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_IRC_PM6.chk" B after Tr= -0.000330 -0.000101 0.000319 Rot= 1.000000 0.000067 0.000033 0.000049 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.938148567826E-02 A.U. after 13 cycles NFock= 12 Conv=0.88D-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=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.37D-06 Max=5.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.79D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.59D-08 Max=5.14D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.24D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000412836 -0.000152851 0.000422171 2 6 -0.000587550 -0.000147830 0.000675665 3 6 -0.001098247 -0.000196348 0.001171579 4 6 -0.000715959 -0.000147803 0.000710987 5 1 -0.000021233 -0.000013248 0.000014299 6 1 -0.000067063 -0.000012698 0.000066636 7 1 -0.000132234 -0.000001213 0.000163846 8 1 -0.000052832 -0.000013335 0.000062040 9 6 -0.000642222 -0.000124130 0.000630154 10 6 -0.000478374 -0.000119736 0.000536769 11 6 -0.000124059 0.000019462 0.000041352 12 6 -0.000068956 -0.000104832 0.000098763 13 1 -0.000016567 0.000004797 0.000002585 14 1 0.000040509 -0.000004312 -0.000037739 15 1 0.000011884 -0.000005647 -0.000008477 16 1 0.000007795 -0.000010338 -0.000007050 17 16 0.002183516 0.000057590 -0.002205047 18 8 0.001802781 0.000424967 -0.002398911 19 8 0.000371646 0.000547504 0.000060378 ------------------------------------------------------------------- Cartesian Forces: Max 0.002398911 RMS 0.000669868 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 = 0.000000043 at pt 68 Maximum DWI gradient std dev = 0.005202700 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 6.06392 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.494918 -0.368690 1.802107 2 6 0 -0.046013 0.806141 1.418289 3 6 0 -1.038513 -1.643427 0.404520 4 6 0 -0.008331 -1.629569 1.273382 5 1 0 1.327852 -0.416181 2.505006 6 1 0 0.489071 -2.543255 1.594108 7 1 0 -1.405196 -2.575463 -0.028380 8 1 0 0.326408 1.755332 1.806690 9 6 0 -1.726203 -0.410005 -0.021475 10 6 0 -1.193873 0.879336 0.496312 11 6 0 -2.787944 -0.480488 -0.841314 12 6 0 -1.715412 2.071266 0.160940 13 1 0 -3.176361 -1.411430 -1.228704 14 1 0 -3.338672 0.382242 -1.186503 15 1 0 -2.557641 2.189855 -0.504917 16 1 0 -1.340860 3.011707 0.535992 17 16 0 1.502523 0.360778 -0.933527 18 8 0 0.856245 -0.744806 -1.528809 19 8 0 2.767956 0.580662 -0.345971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349129 0.000000 3 C 2.435080 2.830754 0.000000 4 C 1.456923 2.440307 1.347734 0.000000 5 H 1.090918 2.136008 3.393797 2.185084 0.000000 6 H 2.184498 3.396421 2.135022 1.088621 2.461246 7 H 3.439617 3.921157 1.091123 2.130852 4.306982 8 H 2.130701 1.091108 3.921818 3.442967 2.491185 9 C 2.874115 2.524870 1.475033 2.472868 3.963634 10 C 2.472789 1.474104 2.529209 2.881657 3.474523 11 C 4.216320 3.778810 2.442343 3.676761 5.304881 12 C 3.678638 2.443023 3.783712 4.224670 4.576406 13 H 4.873542 4.660823 2.700304 4.042825 5.934563 14 H 4.918547 4.219744 3.453321 4.603215 6.003429 15 H 4.602893 3.452776 4.222426 4.924360 5.563103 16 H 4.049717 2.705476 4.666795 4.884754 4.769639 17 S 3.005177 2.850851 3.502010 3.333858 3.529545 18 O 3.371502 3.450347 2.852260 3.063098 4.074564 19 O 3.268365 3.328945 4.472026 3.900666 3.345992 6 7 8 9 10 6 H 0.000000 7 H 2.494344 0.000000 8 H 4.306913 5.012157 0.000000 9 C 3.473946 2.189133 3.499155 0.000000 10 C 3.968826 3.500799 2.189912 1.487910 0.000000 11 C 4.574397 2.638517 4.659399 1.343278 2.485845 12 C 5.311075 4.660920 2.641465 2.487991 1.343568 13 H 4.762844 2.435729 5.613501 2.136168 3.486193 14 H 5.562548 3.718548 4.927210 2.141261 2.771124 15 H 6.007553 4.925797 3.721569 2.772053 2.140043 16 H 5.943556 5.615971 2.443959 3.488176 2.137800 17 S 3.981135 4.230324 3.291932 3.442472 3.095787 18 O 3.622409 3.273638 4.202020 3.008851 3.307860 19 O 4.326209 5.241869 3.460485 4.613479 4.061372 11 12 13 14 15 11 C 0.000000 12 C 2.943856 0.000000 13 H 1.080552 4.024258 0.000000 14 H 1.080167 2.702477 1.801495 0.000000 15 H 2.701284 1.080175 3.725042 2.083755 0.000000 16 H 4.023239 1.079529 5.103661 3.724558 1.799858 17 S 4.373138 3.805093 5.011966 4.847848 4.473719 18 O 3.717879 4.171203 4.098336 4.357148 4.616840 19 O 5.677978 4.751784 6.331079 6.167397 5.565676 16 17 18 19 16 H 0.000000 17 S 4.155928 0.000000 18 O 4.816852 1.412216 0.000000 19 O 4.854916 1.412407 2.609716 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4012444 0.8201594 0.7928454 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2882649280 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_IRC_PM6.chk" B after Tr= -0.000354 -0.000104 0.000346 Rot= 1.000000 0.000064 0.000028 0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973536311523E-02 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=8.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.59D-07 Max=1.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.76D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.39D-08 Max=4.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.22D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000412165 -0.000147870 0.000415594 2 6 -0.000506759 -0.000132533 0.000570584 3 6 -0.000981976 -0.000168167 0.001030804 4 6 -0.000693281 -0.000139364 0.000690279 5 1 -0.000023912 -0.000013026 0.000018067 6 1 -0.000067398 -0.000012006 0.000067184 7 1 -0.000115853 -0.000000490 0.000141156 8 1 -0.000041821 -0.000011540 0.000048853 9 6 -0.000573733 -0.000108362 0.000556272 10 6 -0.000425449 -0.000107038 0.000469647 11 6 -0.000143313 0.000008622 0.000073245 12 6 -0.000097434 -0.000093336 0.000129194 13 1 -0.000018353 0.000003332 0.000006826 14 1 0.000031727 -0.000005016 -0.000028652 15 1 0.000004756 -0.000004922 -0.000001544 16 1 0.000003573 -0.000009418 -0.000001843 17 16 0.002033835 0.000076478 -0.002062770 18 8 0.001693399 0.000379636 -0.002181505 19 8 0.000334157 0.000485022 0.000058609 ------------------------------------------------------------------- Cartesian Forces: Max 0.002181505 RMS 0.000616854 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 = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.004970312 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 6.36713 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.489788 -0.370256 1.807254 2 6 0 -0.051918 0.804458 1.424937 3 6 0 -1.050068 -1.645347 0.416741 4 6 0 -0.016857 -1.631306 1.281790 5 1 0 1.324329 -0.418043 2.508150 6 1 0 0.479071 -2.545273 1.604100 7 1 0 -1.422225 -2.578062 -0.009943 8 1 0 0.320933 1.753587 1.812987 9 6 0 -1.732708 -0.411189 -0.014735 10 6 0 -1.198787 0.877919 0.501864 11 6 0 -2.790032 -0.480519 -0.840394 12 6 0 -1.716841 2.070297 0.162677 13 1 0 -3.179241 -1.411231 -1.227525 14 1 0 -3.335952 0.383047 -1.191092 15 1 0 -2.557645 2.189347 -0.504890 16 1 0 -1.340583 3.010716 0.536079 17 16 0 1.511667 0.361236 -0.942926 18 8 0 0.871472 -0.741666 -1.548447 19 8 0 2.771263 0.585039 -0.345264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348913 0.000000 3 C 2.435270 2.830955 0.000000 4 C 1.457069 2.440219 1.347602 0.000000 5 H 1.090870 2.135864 3.393822 2.185120 0.000000 6 H 2.184510 3.396284 2.134937 1.088652 2.461072 7 H 3.439826 3.921487 1.091108 2.130722 4.306975 8 H 2.130553 1.091076 3.921977 3.442932 2.491191 9 C 2.874163 2.524977 1.474895 2.472612 3.963644 10 C 2.472503 1.474031 2.529077 2.881224 3.474308 11 C 4.216565 3.778910 2.442271 3.676748 5.305150 12 C 3.678334 2.442870 3.783535 4.224243 4.576220 13 H 4.873940 4.661007 2.700333 4.042990 5.934967 14 H 4.918723 4.219724 3.453227 4.603168 6.003695 15 H 4.602655 3.452654 4.222211 4.923944 5.562968 16 H 4.049335 2.705236 4.666643 4.884333 4.769403 17 S 3.023708 2.871937 3.526692 3.354993 3.542922 18 O 3.397699 3.476228 2.893254 3.096907 4.094605 19 O 3.278879 3.339477 4.489748 3.915751 3.352874 6 7 8 9 10 6 H 0.000000 7 H 2.494221 0.000000 8 H 4.306836 5.012470 0.000000 9 C 3.473745 2.189009 3.499181 0.000000 10 C 3.968422 3.500810 2.189838 1.487866 0.000000 11 C 4.574472 2.638225 4.659375 1.343300 2.485774 12 C 5.310670 4.660883 2.641279 2.487870 1.343575 13 H 4.763129 2.435386 5.613556 2.136212 3.486143 14 H 5.562603 3.718283 4.927036 2.141265 2.771006 15 H 6.007172 4.925682 3.721378 2.771924 2.140069 16 H 5.943132 5.615981 2.443667 3.488064 2.137779 17 S 4.000173 4.256484 3.309313 3.461814 3.114634 18 O 3.653153 3.316684 4.222396 3.040270 3.333587 19 O 4.342006 5.263363 3.468094 4.624660 4.069976 11 12 13 14 15 11 C 0.000000 12 C 2.943562 0.000000 13 H 1.080546 4.023968 0.000000 14 H 1.080169 2.702041 1.801477 0.000000 15 H 2.700880 1.080172 3.724614 2.083112 0.000000 16 H 4.022971 1.079530 5.103388 3.724145 1.799861 17 S 4.384483 3.816610 5.022675 4.854017 4.482540 18 O 3.738469 4.187415 4.118201 4.369794 4.630193 19 O 5.684064 4.754690 6.338137 6.168818 5.567455 16 17 18 19 16 H 0.000000 17 S 4.164437 0.000000 18 O 4.828955 1.411701 0.000000 19 O 4.854684 1.412045 2.610939 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3945599 0.8138822 0.7884015 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8186384136 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_IRC_PM6.chk" B after Tr= -0.000377 -0.000106 0.000370 Rot= 1.000000 0.000061 0.000024 0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100592996599E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-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=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.99D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.32D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.41D-07 Max=1.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.27D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.19D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.13D-09 Max=2.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000406658 -0.000141105 0.000406125 2 6 -0.000439652 -0.000119043 0.000484934 3 6 -0.000876673 -0.000143891 0.000905237 4 6 -0.000664121 -0.000130158 0.000662652 5 1 -0.000025748 -0.000012640 0.000020963 6 1 -0.000066510 -0.000011026 0.000066266 7 1 -0.000101440 -0.000000148 0.000121134 8 1 -0.000033166 -0.000010223 0.000038349 9 6 -0.000512340 -0.000094447 0.000491096 10 6 -0.000379496 -0.000095715 0.000412401 11 6 -0.000157730 0.000001499 0.000096797 12 6 -0.000119992 -0.000082745 0.000151621 13 1 -0.000019591 0.000002343 0.000009909 14 1 0.000024159 -0.000005216 -0.000021134 15 1 -0.000000855 -0.000004280 0.000003797 16 1 -0.000000041 -0.000008476 0.000002380 17 16 0.001897708 0.000091092 -0.001933509 18 8 0.001583443 0.000335540 -0.001974939 19 8 0.000298704 0.000428640 0.000055919 ------------------------------------------------------------------- Cartesian Forces: Max 0.001974939 RMS 0.000568113 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 = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.004772371 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 6.67034 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.484284 -0.371882 1.812725 2 6 0 -0.057534 0.802799 1.431142 3 6 0 -1.061307 -1.647152 0.428470 4 6 0 -0.025757 -1.633068 1.290540 5 1 0 1.320172 -0.419985 2.511919 6 1 0 0.468397 -2.547352 1.614762 7 1 0 -1.438432 -2.580407 0.007407 8 1 0 0.316166 1.751886 1.818393 9 6 0 -1.739084 -0.412309 -0.008249 10 6 0 -1.203597 0.876563 0.507200 11 6 0 -2.792435 -0.480614 -0.839086 12 6 0 -1.718654 2.069338 0.164840 13 1 0 -3.182523 -1.411124 -1.225800 14 1 0 -3.333874 0.383699 -1.194860 15 1 0 -2.558343 2.188832 -0.504043 16 1 0 -1.340819 3.009704 0.536782 17 16 0 1.520977 0.361797 -0.952567 18 8 0 0.886978 -0.738681 -1.567842 19 8 0 2.774546 0.589277 -0.344510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348721 0.000000 3 C 2.435432 2.831108 0.000000 4 C 1.457192 2.440129 1.347489 0.000000 5 H 1.090823 2.135733 3.393839 2.185146 0.000000 6 H 2.184516 3.396150 2.134864 1.088679 2.460914 7 H 3.439999 3.921733 1.091093 2.130618 4.306960 8 H 2.130420 1.091046 3.922089 3.442885 2.491191 9 C 2.874187 2.525064 1.474769 2.472367 3.963629 10 C 2.472237 1.473964 2.528949 2.880829 3.474096 11 C 4.216730 3.778990 2.442194 3.676678 5.305322 12 C 3.678045 2.442736 3.783372 4.223850 4.576021 13 H 4.874231 4.661154 2.700347 4.043068 5.935247 14 H 4.918821 4.219708 3.453131 4.603064 6.003854 15 H 4.602418 3.452546 4.222022 4.923560 5.562808 16 H 4.048970 2.705020 4.666494 4.883941 4.769152 17 S 3.043001 2.892792 3.551244 3.376892 3.557270 18 O 3.424169 3.501738 2.933666 3.131032 4.115054 19 O 3.289801 3.349508 4.506981 3.931145 3.360506 6 7 8 9 10 6 H 0.000000 7 H 2.494129 0.000000 8 H 4.306749 5.012689 0.000000 9 C 3.473550 2.188901 3.499202 0.000000 10 C 3.968053 3.500798 2.189772 1.487825 0.000000 11 C 4.574473 2.637993 4.659362 1.343318 2.485723 12 C 5.310300 4.660841 2.641118 2.487759 1.343579 13 H 4.763299 2.435134 5.613606 2.136253 3.486108 14 H 5.562580 3.718073 4.926908 2.141267 2.770921 15 H 6.006823 4.925589 3.721214 2.771809 2.140093 16 H 5.942741 5.615970 2.443406 3.487957 2.137755 17 S 4.020231 4.282081 3.325979 3.481232 3.133561 18 O 3.684490 3.358704 4.242091 3.071653 3.359362 19 O 4.358384 5.283931 3.474685 4.635634 4.078427 11 12 13 14 15 11 C 0.000000 12 C 2.943319 0.000000 13 H 1.080539 4.023730 0.000000 14 H 1.080170 2.701685 1.801458 0.000000 15 H 2.700554 1.080168 3.724274 2.082590 0.000000 16 H 4.022751 1.079532 5.103165 3.723809 1.799865 17 S 4.396369 3.828773 5.033967 4.860943 4.492225 18 O 3.759756 4.204340 4.138841 4.383428 4.644592 19 O 5.690391 4.758031 6.345467 6.170750 5.569895 16 17 18 19 16 H 0.000000 17 S 4.173661 0.000000 18 O 4.841788 1.411230 0.000000 19 O 4.855036 1.411707 2.612073 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3880334 0.8076286 0.7838136 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3508637877 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_IRC_PM6.chk" B after Tr= -0.000399 -0.000107 0.000392 Rot= 1.000000 0.000058 0.000020 0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.103558811826E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.24D-07 Max=9.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.22D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.17D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=2.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000397189 -0.000132835 0.000394041 2 6 -0.000385033 -0.000107195 0.000416727 3 6 -0.000781682 -0.000123008 0.000794054 4 6 -0.000629880 -0.000120336 0.000629104 5 1 -0.000026861 -0.000012099 0.000023040 6 1 -0.000064566 -0.000009864 0.000064080 7 1 -0.000088779 -0.000000041 0.000103643 8 1 -0.000026624 -0.000009293 0.000030301 9 6 -0.000457911 -0.000082153 0.000434123 10 6 -0.000340236 -0.000085454 0.000364338 11 6 -0.000167261 -0.000002752 0.000113019 12 6 -0.000136661 -0.000073070 0.000167016 13 1 -0.000020250 0.000001714 0.000011959 14 1 0.000017787 -0.000005064 -0.000015023 15 1 -0.000005040 -0.000003708 0.000007724 16 1 -0.000003010 -0.000007554 0.000005697 17 16 0.001773827 0.000102203 -0.001815640 18 8 0.001474208 0.000292625 -0.001780448 19 8 0.000265161 0.000377884 0.000052244 ------------------------------------------------------------------- Cartesian Forces: Max 0.001815640 RMS 0.000523329 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 = 0.000000037 at pt 68 Maximum DWI gradient std dev = 0.004629280 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 6.97355 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.478437 -0.373553 1.818504 2 6 0 -0.062938 0.801166 1.437009 3 6 0 -1.072229 -1.648848 0.439713 4 6 0 -0.034951 -1.634836 1.299551 5 1 0 1.315429 -0.421992 2.516278 6 1 0 0.457192 -2.549463 1.625940 7 1 0 -1.453843 -2.582522 0.023693 8 1 0 0.311946 1.750225 1.823101 9 6 0 -1.745341 -0.413364 -0.001998 10 6 0 -1.208333 0.875265 0.512363 11 6 0 -2.795128 -0.480748 -0.837434 12 6 0 -1.720827 2.068395 0.167394 13 1 0 -3.186162 -1.411075 -1.223615 14 1 0 -3.332405 0.384233 -1.197864 15 1 0 -2.559658 2.188317 -0.502482 16 1 0 -1.341550 3.008685 0.538064 17 16 0 1.530464 0.362455 -0.962475 18 8 0 0.902705 -0.735884 -1.586913 19 8 0 2.777794 0.593374 -0.343714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348551 0.000000 3 C 2.435571 2.831226 0.000000 4 C 1.457297 2.440038 1.347392 0.000000 5 H 1.090776 2.135611 3.393850 2.185164 0.000000 6 H 2.184517 3.396019 2.134800 1.088704 2.460773 7 H 3.440144 3.921916 1.091076 2.130534 4.306940 8 H 2.130298 1.091016 3.922168 3.442830 2.491184 9 C 2.874195 2.525135 1.474655 2.472136 3.963597 10 C 2.471991 1.473903 2.528823 2.880468 3.473892 11 C 4.216838 3.779055 2.442118 3.676575 5.305423 12 C 3.677776 2.442619 3.783217 4.223492 4.575821 13 H 4.874446 4.661272 2.700353 4.043089 5.935437 14 H 4.918864 4.219692 3.453038 4.602926 6.003933 15 H 4.602192 3.452452 4.221849 4.923207 5.562637 16 H 4.048631 2.704827 4.666350 4.883580 4.768901 17 S 3.063056 2.913575 3.575679 3.399479 3.572579 18 O 3.450819 3.526910 2.973396 3.165279 4.135825 19 O 3.301087 3.359152 4.523715 3.946743 3.368833 6 7 8 9 10 6 H 0.000000 7 H 2.494061 0.000000 8 H 4.306655 5.012840 0.000000 9 C 3.473363 2.188807 3.499219 0.000000 10 C 3.967718 3.500766 2.189711 1.487787 0.000000 11 C 4.574426 2.637809 4.659355 1.343334 2.485687 12 C 5.309966 4.660790 2.640978 2.487654 1.343583 13 H 4.763394 2.434953 5.613649 2.136291 3.486083 14 H 5.562507 3.717907 4.926810 2.141268 2.770861 15 H 6.006506 4.925504 3.721071 2.771704 2.140116 16 H 5.942386 5.615940 2.443173 3.487855 2.137730 17 S 4.041171 4.307145 3.342173 3.500758 3.152638 18 O 3.716177 3.399624 4.261212 3.102921 3.385150 19 O 4.375175 5.303589 3.480487 4.646401 4.086751 11 12 13 14 15 11 C 0.000000 12 C 2.943116 0.000000 13 H 1.080533 4.023534 0.000000 14 H 1.080171 2.701391 1.801438 0.000000 15 H 2.700287 1.080163 3.723998 2.082166 0.000000 16 H 4.022565 1.079533 5.102978 3.723533 1.799868 17 S 4.408783 3.841579 5.045806 4.868611 4.502718 18 O 3.781637 4.221906 4.160132 4.397974 4.659925 19 O 5.696925 4.761776 6.353016 6.173155 5.572921 16 17 18 19 16 H 0.000000 17 S 4.183613 0.000000 18 O 4.855307 1.410798 0.000000 19 O 4.855950 1.411390 2.613127 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3816644 0.8014078 0.7790867 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.8853863775 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_IRC_PM6.chk" B after Tr= -0.000419 -0.000106 0.000411 Rot= 1.000000 0.000054 0.000017 0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106274591170E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.83D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.09D-07 Max=9.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.68D-07 Max=2.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.18D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.15D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-09 Max=2.04D-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 6 -0.000384639 -0.000123468 0.000379871 2 6 -0.000341562 -0.000096714 0.000363802 3 6 -0.000696231 -0.000105028 0.000696141 4 6 -0.000591985 -0.000110106 0.000590981 5 1 -0.000027374 -0.000011427 0.000024397 6 1 -0.000061756 -0.000008627 0.000060881 7 1 -0.000077682 -0.000000071 0.000088487 8 1 -0.000021903 -0.000008625 0.000024429 9 6 -0.000410068 -0.000071245 0.000384697 10 6 -0.000307141 -0.000076037 0.000324576 11 6 -0.000172190 -0.000004846 0.000123050 12 6 -0.000147851 -0.000064267 0.000176417 13 1 -0.000020365 0.000001343 0.000013133 14 1 0.000012541 -0.000004684 -0.000010141 15 1 -0.000007954 -0.000003194 0.000010418 16 1 -0.000005355 -0.000006675 0.000008232 17 16 0.001660987 0.000110346 -0.001707707 18 8 0.001367139 0.000251050 -0.001599241 19 8 0.000233388 0.000332276 0.000047576 ------------------------------------------------------------------- Cartesian Forces: Max 0.001707707 RMS 0.000482248 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 = 0.000000037 at pt 68 Maximum DWI gradient std dev = 0.004562987 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 7.27677 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.472276 -0.375252 1.824571 2 6 0 -0.068214 0.799561 1.442651 3 6 0 -1.082836 -1.650437 0.450478 4 6 0 -0.044359 -1.636593 1.308740 5 1 0 1.310151 -0.424047 2.521190 6 1 0 0.445608 -2.551576 1.637468 7 1 0 -1.468487 -2.584424 0.038954 8 1 0 0.308097 1.748597 1.827326 9 6 0 -1.751490 -0.414356 0.004043 10 6 0 -1.213029 0.874024 0.517407 11 6 0 -2.798081 -0.480901 -0.835483 12 6 0 -1.723330 2.067477 0.170299 13 1 0 -3.190101 -1.411054 -1.221062 14 1 0 -3.331502 0.384683 -1.200169 15 1 0 -2.561497 2.187815 -0.500324 16 1 0 -1.342750 3.007669 0.539884 17 16 0 1.540139 0.363199 -0.972676 18 8 0 0.918599 -0.733308 -1.605596 19 8 0 2.780996 0.597328 -0.342884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348399 0.000000 3 C 2.435694 2.831317 0.000000 4 C 1.457386 2.439948 1.347309 0.000000 5 H 1.090730 2.135498 3.393857 2.185177 0.000000 6 H 2.184515 3.395892 2.134744 1.088725 2.460646 7 H 3.440267 3.922052 1.091060 2.130466 4.306919 8 H 2.130186 1.090987 3.922223 3.442770 2.491172 9 C 2.874194 2.525194 1.474551 2.471921 3.963555 10 C 2.471765 1.473846 2.528702 2.880138 3.473697 11 C 4.216905 3.779107 2.442044 3.676453 5.305474 12 C 3.677530 2.442519 3.783070 4.223165 4.575629 13 H 4.874605 4.661369 2.700355 4.043076 5.935562 14 H 4.918870 4.219677 3.452948 4.602770 6.003957 15 H 4.601981 3.452370 4.221687 4.922885 5.562466 16 H 4.048320 2.704657 4.666208 4.883250 4.768661 17 S 3.083867 2.934453 3.600013 3.422669 3.588837 18 O 3.477565 3.551802 3.012359 3.199464 4.156840 19 O 3.312697 3.368535 4.539941 3.962436 3.377797 6 7 8 9 10 6 H 0.000000 7 H 2.494009 0.000000 8 H 4.306557 5.012943 0.000000 9 C 3.473186 2.188723 3.499232 0.000000 10 C 3.967410 3.500720 2.189654 1.487752 0.000000 11 C 4.574352 2.637664 4.659351 1.343348 2.485664 12 C 5.309663 4.660728 2.640855 2.487555 1.343585 13 H 4.763440 2.434829 5.613684 2.136326 3.486068 14 H 5.562406 3.717775 4.926730 2.141268 2.770822 15 H 6.006218 4.925420 3.720945 2.771604 2.140138 16 H 5.942063 5.615893 2.442963 3.487757 2.137703 17 S 4.062851 4.331709 3.358164 3.520425 3.171943 18 O 3.747970 3.439383 4.279897 3.134015 3.410938 19 O 4.392201 5.322354 3.485751 4.656962 4.094984 11 12 13 14 15 11 C 0.000000 12 C 2.942944 0.000000 13 H 1.080525 4.023367 0.000000 14 H 1.080171 2.701147 1.801417 0.000000 15 H 2.700065 1.080158 3.723770 2.081820 0.000000 16 H 4.022405 1.079534 5.102818 3.723301 1.799871 17 S 4.421705 3.855021 5.058146 4.876997 4.513951 18 O 3.804010 4.240046 4.181940 4.413347 4.676073 19 O 5.703624 4.765884 6.360723 6.175985 5.576439 16 17 18 19 16 H 0.000000 17 S 4.194295 0.000000 18 O 4.869466 1.410399 0.000000 19 O 4.857397 1.411092 2.614107 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3754481 0.7952273 0.7742278 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4225271823 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_IRC_PM6.chk" B after Tr= -0.000437 -0.000105 0.000427 Rot= 1.000000 0.000050 0.000014 0.000041 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108762009358E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.81D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=9.65D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.15D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.12D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000369912 -0.000113426 0.000364345 2 6 -0.000307750 -0.000087298 0.000323860 3 6 -0.000619539 -0.000089505 0.000610191 4 6 -0.000551792 -0.000099728 0.000549793 5 1 -0.000027419 -0.000010653 0.000025175 6 1 -0.000058271 -0.000007416 0.000056944 7 1 -0.000067927 -0.000000163 0.000075428 8 1 -0.000018705 -0.000008084 0.000020441 9 6 -0.000368220 -0.000061503 0.000342061 10 6 -0.000279528 -0.000067326 0.000292109 11 6 -0.000173053 -0.000005364 0.000128075 12 6 -0.000154239 -0.000056252 0.000180903 13 1 -0.000019996 0.000001148 0.000013583 14 1 0.000008298 -0.000004167 -0.000006290 15 1 -0.000009793 -0.000002729 0.000012072 16 1 -0.000007131 -0.000005851 0.000010100 17 16 0.001558040 0.000115864 -0.001608497 18 8 0.001263628 0.000211070 -0.001432310 19 8 0.000203310 0.000291384 0.000042017 ------------------------------------------------------------------- Cartesian Forces: Max 0.001608497 RMS 0.000444665 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 = 0.000000037 at pt 35 Maximum DWI gradient std dev = 0.004594935 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 7.57999 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.465830 -0.376960 1.830913 2 6 0 -0.073451 0.797989 1.448187 3 6 0 -1.093124 -1.651921 0.460777 4 6 0 -0.053900 -1.638319 1.318024 5 1 0 1.304381 -0.426129 2.526619 6 1 0 0.433794 -2.553662 1.649181 7 1 0 -1.482387 -2.586131 0.053223 8 1 0 0.304436 1.746998 1.831293 9 6 0 -1.757546 -0.415282 0.009903 10 6 0 -1.217720 0.872841 0.522385 11 6 0 -2.801260 -0.481053 -0.833279 12 6 0 -1.726129 2.066591 0.173519 13 1 0 -3.194274 -1.411036 -1.218232 14 1 0 -3.331118 0.385078 -1.201839 15 1 0 -2.563761 2.187337 -0.497689 16 1 0 -1.344388 3.006668 0.542201 17 16 0 1.550011 0.364019 -0.983195 18 8 0 0.934612 -0.730987 -1.623841 19 8 0 2.784139 0.601136 -0.342031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348261 0.000000 3 C 2.435803 2.831390 0.000000 4 C 1.457463 2.439860 1.347236 0.000000 5 H 1.090684 2.135392 3.393862 2.185185 0.000000 6 H 2.184510 3.395771 2.134694 1.088744 2.460531 7 H 3.440373 3.922154 1.091043 2.130409 4.306898 8 H 2.130081 1.090957 3.922262 3.442705 2.491155 9 C 2.874186 2.525245 1.474456 2.471722 3.963505 10 C 2.471556 1.473792 2.528585 2.879834 3.473510 11 C 4.216946 3.779150 2.441975 3.676324 5.305489 12 C 3.677306 2.442432 3.782928 4.222866 4.575448 13 H 4.874727 4.661451 2.700357 4.043044 5.935642 14 H 4.918852 4.219660 3.452865 4.602608 6.003941 15 H 4.601785 3.452299 4.221532 4.922587 5.562299 16 H 4.048037 2.704507 4.666070 4.882946 4.768436 17 S 3.105432 2.955601 3.624256 3.446375 3.606031 18 O 3.504343 3.576495 3.050486 3.233416 4.178036 19 O 3.324593 3.377788 4.555649 3.978117 3.387346 6 7 8 9 10 6 H 0.000000 7 H 2.493969 0.000000 8 H 4.306458 5.013011 0.000000 9 C 3.473021 2.188647 3.499241 0.000000 10 C 3.967126 3.500664 2.189600 1.487720 0.000000 11 C 4.574264 2.637550 4.659346 1.343362 2.485650 12 C 5.309386 4.660655 2.640747 2.487459 1.343587 13 H 4.763458 2.434750 5.613711 2.136359 3.486060 14 H 5.562290 3.717671 4.926659 2.141267 2.770797 15 H 6.005952 4.925330 3.720835 2.771508 2.140158 16 H 5.941768 5.615830 2.442774 3.487661 2.137675 17 S 4.085121 4.355799 3.374230 3.540267 3.191553 18 O 3.779635 3.477928 4.298312 3.164886 3.436727 19 O 4.409286 5.340238 3.490740 4.667319 4.103160 11 12 13 14 15 11 C 0.000000 12 C 2.942795 0.000000 13 H 1.080518 4.023222 0.000000 14 H 1.080171 2.700942 1.801394 0.000000 15 H 2.699876 1.080152 3.723576 2.081538 0.000000 16 H 4.022265 1.079535 5.102677 3.723104 1.799874 17 S 4.435108 3.869087 5.070928 4.886069 4.525851 18 O 3.826773 4.258696 4.204127 4.429463 4.692915 19 O 5.710441 4.770311 6.368516 6.179185 5.580350 16 17 18 19 16 H 0.000000 17 S 4.205707 0.000000 18 O 4.884224 1.410030 0.000000 19 O 4.859340 1.410811 2.615023 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3693760 0.7890927 0.7692454 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9625013700 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_IRC_PM6.chk" B after Tr= -0.000452 -0.000102 0.000441 Rot= 1.000000 0.000045 0.000012 0.000039 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111041317055E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-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=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.82D-07 Max=9.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.11D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=9.95D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000353872 -0.000103117 0.000348275 2 6 -0.000282101 -0.000078652 0.000294667 3 6 -0.000550711 -0.000076027 0.000534806 4 6 -0.000510547 -0.000089434 0.000507051 5 1 -0.000027121 -0.000009814 0.000025517 6 1 -0.000054303 -0.000006307 0.000052535 7 1 -0.000059340 -0.000000287 0.000064188 8 1 -0.000016724 -0.000007561 0.000018014 9 6 -0.000331642 -0.000052739 0.000305370 10 6 -0.000256616 -0.000059217 0.000265880 11 6 -0.000170566 -0.000004778 0.000129262 12 6 -0.000156656 -0.000048932 0.000181527 13 1 -0.000019233 0.000001064 0.000013472 14 1 0.000004919 -0.000003571 -0.000003287 15 1 -0.000010762 -0.000002301 0.000012878 16 1 -0.000008422 -0.000005087 0.000011428 17 16 0.001463985 0.000118921 -0.001517006 18 8 0.001164925 0.000173033 -0.001280268 19 8 0.000174789 0.000254803 0.000035690 ------------------------------------------------------------------- Cartesian Forces: Max 0.001517006 RMS 0.000410403 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 = 0.000000037 at pt 35 Maximum DWI gradient std dev = 0.004744894 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 7.88322 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.459119 -0.378659 1.837520 2 6 0 -0.078737 0.796453 1.453737 3 6 0 -1.103088 -1.653298 0.470616 4 6 0 -0.063498 -1.639996 1.327325 5 1 0 1.298156 -0.428219 2.532540 6 1 0 0.421895 -2.555696 1.660924 7 1 0 -1.495554 -2.587654 0.066530 8 1 0 0.300782 1.745429 1.835226 9 6 0 -1.763519 -0.416139 0.015607 10 6 0 -1.222443 0.871719 0.527353 11 6 0 -2.804628 -0.481187 -0.830864 12 6 0 -1.729188 2.065747 0.177016 13 1 0 -3.198612 -1.411001 -1.215213 14 1 0 -3.331208 0.385442 -1.202931 15 1 0 -2.566350 2.186895 -0.494697 16 1 0 -1.346430 3.005693 0.544977 17 16 0 1.560087 0.364902 -0.994052 18 8 0 0.950699 -0.728956 -1.641612 19 8 0 2.787208 0.604797 -0.341165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348135 0.000000 3 C 2.435902 2.831449 0.000000 4 C 1.457531 2.439774 1.347172 0.000000 5 H 1.090639 2.135292 3.393865 2.185189 0.000000 6 H 2.184504 3.395653 2.134649 1.088761 2.460428 7 H 3.440466 3.922231 1.091026 2.130363 4.306876 8 H 2.129982 1.090927 3.922289 3.442639 2.491133 9 C 2.874176 2.525290 1.474369 2.471538 3.963452 10 C 2.471362 1.473742 2.528473 2.879552 3.473332 11 C 4.216969 3.779187 2.441912 3.676195 5.305481 12 C 3.677103 2.442358 3.782790 4.222590 4.575279 13 H 4.874823 4.661520 2.700361 4.043003 5.935692 14 H 4.918818 4.219643 3.452787 4.602448 6.003899 15 H 4.601605 3.452238 4.221380 4.922309 5.562139 16 H 4.047779 2.704373 4.665934 4.882664 4.768228 17 S 3.127749 2.977188 3.648408 3.470508 3.624155 18 O 3.531108 3.601083 3.087711 3.266983 4.199371 19 O 3.336743 3.387041 4.570818 3.993679 3.397437 6 7 8 9 10 6 H 0.000000 7 H 2.493937 0.000000 8 H 4.306358 5.013054 0.000000 9 C 3.472866 2.188578 3.499247 0.000000 10 C 3.966863 3.500602 2.189546 1.487692 0.000000 11 C 4.574171 2.637460 4.659337 1.343374 2.485643 12 C 5.309131 4.660572 2.640652 2.487366 1.343588 13 H 4.763461 2.434704 5.613731 2.136389 3.486056 14 H 5.562170 3.717588 4.926592 2.141265 2.770783 15 H 6.005703 4.925231 3.720736 2.771414 2.140178 16 H 5.941494 5.615753 2.442604 3.487568 2.137646 17 S 4.107830 4.379425 3.390651 3.560307 3.211543 18 O 3.810952 3.515205 4.316639 3.195498 3.462531 19 O 4.426260 5.357239 3.495717 4.677468 4.111311 11 12 13 14 15 11 C 0.000000 12 C 2.942663 0.000000 13 H 1.080509 4.023093 0.000000 14 H 1.080170 2.700768 1.801371 0.000000 15 H 2.699713 1.080146 3.723406 2.081307 0.000000 16 H 4.022141 1.079536 5.102551 3.722935 1.799877 17 S 4.448959 3.883761 5.084088 4.895796 4.538336 18 O 3.849829 4.277800 4.226557 4.446240 4.710332 19 O 5.717324 4.775010 6.376318 6.182699 5.584549 16 17 18 19 16 H 0.000000 17 S 4.217846 0.000000 18 O 4.899549 1.409686 0.000000 19 O 4.861739 1.410545 2.615879 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3634368 0.7830085 0.7641509 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5054601270 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_IRC_PM6.chk" B after Tr= -0.000464 -0.000098 0.000452 Rot= 1.000000 0.000040 0.000011 0.000037 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113131632016E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-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=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.70D-07 Max=9.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.08D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=9.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000337303 -0.000092863 0.000332428 2 6 -0.000263146 -0.000070551 0.000274114 3 6 -0.000488845 -0.000064262 0.000468591 4 6 -0.000469334 -0.000079429 0.000464125 5 1 -0.000026599 -0.000008940 0.000025573 6 1 -0.000050034 -0.000005348 0.000047892 7 1 -0.000051746 -0.000000428 0.000054496 8 1 -0.000015682 -0.000006978 0.000016837 9 6 -0.000299589 -0.000044780 0.000273796 10 6 -0.000237604 -0.000051636 0.000244828 11 6 -0.000165493 -0.000003447 0.000127666 12 6 -0.000155972 -0.000042208 0.000179279 13 1 -0.000018175 0.000001044 0.000012954 14 1 0.000002247 -0.000002936 -0.000000957 15 1 -0.000011059 -0.000001904 0.000013023 16 1 -0.000009322 -0.000004380 0.000012333 17 16 0.001377926 0.000119593 -0.001432424 18 8 0.001072035 0.000137292 -0.001143305 19 8 0.000147695 0.000222161 0.000028752 ------------------------------------------------------------------- Cartesian Forces: Max 0.001432424 RMS 0.000379295 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 = 0.000000037 at pt 37 Maximum DWI gradient std dev = 0.005032459 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 8.18644 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.452160 -0.380331 1.844389 2 6 0 -0.084155 0.794964 1.459416 3 6 0 -1.112712 -1.654566 0.479996 4 6 0 -0.073076 -1.641607 1.336568 5 1 0 1.291501 -0.430295 2.538942 6 1 0 0.410049 -2.557652 1.672548 7 1 0 -1.507984 -2.589002 0.078888 8 1 0 0.296961 1.743889 1.839344 9 6 0 -1.769415 -0.416924 0.021179 10 6 0 -1.227229 0.870662 0.532362 11 6 0 -2.808150 -0.481289 -0.828273 12 6 0 -1.732475 2.064954 0.180756 13 1 0 -3.203042 -1.410928 -1.212086 14 1 0 -3.331731 0.385796 -1.203492 15 1 0 -2.569165 2.186502 -0.491461 16 1 0 -1.348846 3.004757 0.548178 17 16 0 1.570366 0.365830 -1.005260 18 8 0 0.966823 -0.727245 -1.658888 19 8 0 2.790182 0.608308 -0.340298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348019 0.000000 3 C 2.435993 2.831499 0.000000 4 C 1.457591 2.439691 1.347117 0.000000 5 H 1.090594 2.135197 3.393867 2.185189 0.000000 6 H 2.184497 3.395540 2.134607 1.088775 2.460334 7 H 3.440550 3.922292 1.091009 2.130323 4.306855 8 H 2.129889 1.090896 3.922308 3.442571 2.491109 9 C 2.874165 2.525331 1.474290 2.471368 3.963397 10 C 2.471183 1.473695 2.528365 2.879290 3.473162 11 C 4.216982 3.779219 2.441855 3.676071 5.305458 12 C 3.676917 2.442295 3.782655 4.222333 4.575122 13 H 4.874902 4.661581 2.700367 4.042961 5.935720 14 H 4.918776 4.219626 3.452717 4.602292 6.003840 15 H 4.601438 3.452184 4.221230 4.922049 5.561988 16 H 4.047543 2.704253 4.665800 4.882401 4.768035 17 S 3.150816 2.999371 3.672451 3.494977 3.643206 18 O 3.557833 3.625671 3.123974 3.300031 4.220826 19 O 3.349122 3.396414 4.585418 4.009021 3.408044 6 7 8 9 10 6 H 0.000000 7 H 2.493910 0.000000 8 H 4.306259 5.013081 0.000000 9 C 3.472722 2.188515 3.499249 0.000000 10 C 3.966616 3.500534 2.189493 1.487666 0.000000 11 C 4.574079 2.637390 4.659325 1.343385 2.485641 12 C 5.308892 4.660481 2.640569 2.487277 1.343590 13 H 4.763456 2.434685 5.613743 2.136416 3.486056 14 H 5.562051 3.717522 4.926527 2.141263 2.770778 15 H 6.005468 4.925124 3.720649 2.771322 2.140196 16 H 5.941238 5.615665 2.442453 3.487478 2.137616 17 S 4.130829 4.402574 3.407694 3.580561 3.231978 18 O 3.841726 3.551151 4.335072 3.225821 3.488374 19 O 4.442959 5.373336 3.500934 4.687397 4.119462 11 12 13 14 15 11 C 0.000000 12 C 2.942545 0.000000 13 H 1.080500 4.022976 0.000000 14 H 1.080168 2.700617 1.801347 0.000000 15 H 2.699568 1.080139 3.723252 2.081115 0.000000 16 H 4.022027 1.079537 5.102435 3.722786 1.799880 17 S 4.463221 3.899027 5.097556 4.906144 4.551324 18 O 3.873091 4.297310 4.249097 4.463609 4.728215 19 O 5.724218 4.779931 6.384048 6.186472 5.588931 16 17 18 19 16 H 0.000000 17 S 4.230710 0.000000 18 O 4.915415 1.409364 0.000000 19 O 4.864557 1.410291 2.616681 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3576169 0.7769782 0.7589581 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0515339155 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_IRC_PM6.chk" B after Tr= -0.000474 -0.000093 0.000462 Rot= 1.000000 0.000035 0.000011 0.000034 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115051098329E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-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=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.57D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.04D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=9.75D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=1.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000320880 -0.000082908 0.000317440 2 6 -0.000249514 -0.000062840 0.000260290 3 6 -0.000433078 -0.000053926 0.000410244 4 6 -0.000429047 -0.000069862 0.000422178 5 1 -0.000025957 -0.000008061 0.000025466 6 1 -0.000045629 -0.000004558 0.000043217 7 1 -0.000044988 -0.000000578 0.000046096 8 1 -0.000015333 -0.000006302 0.000016614 9 6 -0.000271320 -0.000037489 0.000246538 10 6 -0.000221733 -0.000044536 0.000227970 11 6 -0.000158592 -0.000001647 0.000124214 12 6 -0.000153018 -0.000036005 0.000175031 13 1 -0.000016919 0.000001055 0.000012161 14 1 0.000000134 -0.000002280 0.000000854 15 1 -0.000010852 -0.000001532 0.000012683 16 1 -0.000009927 -0.000003729 0.000012923 17 16 0.001299085 0.000117941 -0.001354089 18 8 0.000985680 0.000104146 -0.001021198 19 8 0.000121887 0.000193112 0.000021368 ------------------------------------------------------------------- Cartesian Forces: Max 0.001354089 RMS 0.000351173 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 = 0.000000034 at pt 41 Maximum DWI gradient std dev = 0.005473621 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 8.48966 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.444963 -0.381957 1.851525 2 6 0 -0.089782 0.793530 1.465330 3 6 0 -1.121972 -1.655719 0.488909 4 6 0 -0.082567 -1.643134 1.345688 5 1 0 1.284430 -0.432336 2.545826 6 1 0 0.398383 -2.559509 1.683924 7 1 0 -1.519654 -2.590179 0.090291 8 1 0 0.292812 1.742387 1.843847 9 6 0 -1.775233 -0.417629 0.026635 10 6 0 -1.232105 0.869677 0.537457 11 6 0 -2.811791 -0.481346 -0.825538 12 6 0 -1.735956 2.064223 0.184709 13 1 0 -3.207498 -1.410804 -1.208921 14 1 0 -3.332652 0.386158 -1.203556 15 1 0 -2.572115 2.186170 -0.488083 16 1 0 -1.351611 3.003871 0.551778 17 16 0 1.580845 0.366784 -1.016830 18 8 0 0.982948 -0.725884 -1.675660 19 8 0 2.793040 0.611667 -0.339441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347912 0.000000 3 C 2.436078 2.831543 0.000000 4 C 1.457644 2.439610 1.347068 0.000000 5 H 1.090549 2.135106 3.393869 2.185188 0.000000 6 H 2.184490 3.395432 2.134567 1.088788 2.460249 7 H 3.440626 3.922340 1.090991 2.130290 4.306835 8 H 2.129799 1.090864 3.922321 3.442503 2.491084 9 C 2.874155 2.525370 1.474217 2.471211 3.963342 10 C 2.471016 1.473651 2.528263 2.879044 3.473001 11 C 4.216988 3.779248 2.441805 3.675954 5.305424 12 C 3.676748 2.442241 3.782523 4.222092 4.574977 13 H 4.874969 4.661637 2.700376 4.042919 5.935734 14 H 4.918729 4.219610 3.452652 4.602144 6.003770 15 H 4.601283 3.452137 4.221083 4.921803 5.561845 16 H 4.047326 2.704144 4.665669 4.882153 4.767857 17 S 3.174634 3.022289 3.696349 3.519688 3.663192 18 O 3.584515 3.650369 3.159216 3.332449 4.242406 19 O 3.361708 3.406015 4.599405 4.024041 3.419154 6 7 8 9 10 6 H 0.000000 7 H 2.493887 0.000000 8 H 4.306162 5.013095 0.000000 9 C 3.472588 2.188458 3.499248 0.000000 10 C 3.966384 3.500464 2.189440 1.487644 0.000000 11 C 4.573990 2.637336 4.659310 1.343395 2.485644 12 C 5.308667 4.660382 2.640496 2.487190 1.343591 13 H 4.763450 2.434686 5.613749 2.136441 3.486059 14 H 5.561935 3.717470 4.926461 2.141261 2.770779 15 H 6.005244 4.925008 3.720572 2.771232 2.140214 16 H 5.940996 5.615568 2.442317 3.487390 2.137585 17 S 4.153972 4.425205 3.425608 3.601026 3.252907 18 O 3.871783 3.585693 4.353801 3.255825 3.514281 19 O 4.459231 5.388489 3.506625 4.697082 4.127628 11 12 13 14 15 11 C 0.000000 12 C 2.942438 0.000000 13 H 1.080490 4.022866 0.000000 14 H 1.080165 2.700485 1.801323 0.000000 15 H 2.699437 1.080131 3.723109 2.080952 0.000000 16 H 4.021923 1.079537 5.102326 3.722653 1.799883 17 S 4.477853 3.914865 5.111257 4.917083 4.564737 18 O 3.896479 4.317188 4.271627 4.481510 4.746460 19 O 5.731064 4.785024 6.391623 6.190449 5.593394 16 17 18 19 16 H 0.000000 17 S 4.244298 0.000000 18 O 4.931808 1.409064 0.000000 19 O 4.867756 1.410050 2.617433 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3519016 0.7710049 0.7536831 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6008816582 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_IRC_PM6.chk" B after Tr= -0.000481 -0.000086 0.000470 Rot= 1.000000 0.000029 0.000011 0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116816923055E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-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=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.17D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.45D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.00D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000305116 -0.000073416 0.000303745 2 6 -0.000239976 -0.000055447 0.000251534 3 6 -0.000382621 -0.000044781 0.000358604 4 6 -0.000390379 -0.000060822 0.000382100 5 1 -0.000025283 -0.000007197 0.000025297 6 1 -0.000041227 -0.000003934 0.000038666 7 1 -0.000038930 -0.000000725 0.000038773 8 1 -0.000015485 -0.000005532 0.000017082 9 6 -0.000246191 -0.000030778 0.000222885 10 6 -0.000208340 -0.000037885 0.000214430 11 6 -0.000150541 0.000000426 0.000119658 12 6 -0.000148506 -0.000030262 0.000169510 13 1 -0.000015546 0.000001086 0.000011208 14 1 -0.000001553 -0.000001625 0.000002278 15 1 -0.000010292 -0.000001187 0.000012019 16 1 -0.000010311 -0.000003131 0.000013281 17 16 0.001226697 0.000114060 -0.001281419 18 8 0.000906286 0.000073798 -0.000913388 19 8 0.000097312 0.000167351 0.000013738 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281419 RMS 0.000325849 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 = 0.000000032 at pt 43 Maximum DWI gradient std dev = 0.006068824 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 8.79288 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.437537 -0.383517 1.858938 2 6 0 -0.095686 0.792164 1.471576 3 6 0 -1.130836 -1.656753 0.497339 4 6 0 -0.091903 -1.644562 1.354628 5 1 0 1.276945 -0.434320 2.553210 6 1 0 0.387014 -2.561248 1.694935 7 1 0 -1.530522 -2.591187 0.100719 8 1 0 0.288195 1.740932 1.848917 9 6 0 -1.780968 -0.418247 0.031988 10 6 0 -1.237090 0.868773 0.542677 11 6 0 -2.815517 -0.481344 -0.822684 12 6 0 -1.739602 2.063564 0.188849 13 1 0 -3.211915 -1.410615 -1.205778 14 1 0 -3.333947 0.386543 -1.203145 15 1 0 -2.575119 2.185911 -0.484656 16 1 0 -1.354704 3.003048 0.555757 17 16 0 1.591513 0.367739 -1.028761 18 8 0 0.999046 -0.724899 -1.691933 19 8 0 2.795755 0.614872 -0.338604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347813 0.000000 3 C 2.436159 2.831583 0.000000 4 C 1.457693 2.439533 1.347024 0.000000 5 H 1.090505 2.135019 3.393870 2.185183 0.000000 6 H 2.184482 3.395329 2.134530 1.088800 2.460170 7 H 3.440697 3.922380 1.090974 2.130261 4.306815 8 H 2.129715 1.090830 3.922330 3.442435 2.491059 9 C 2.874146 2.525407 1.474151 2.471066 3.963287 10 C 2.470860 1.473610 2.528167 2.878814 3.472846 11 C 4.216992 3.779277 2.441761 3.675845 5.305385 12 C 3.676593 2.442194 3.782396 4.221866 4.574842 13 H 4.875030 4.661689 2.700386 4.042881 5.935740 14 H 4.918682 4.219597 3.452594 4.602004 6.003694 15 H 4.601140 3.452096 4.220940 4.921569 5.561711 16 H 4.047126 2.704045 4.665541 4.881920 4.767692 17 S 3.199196 3.046057 3.720045 3.544543 3.684124 18 O 3.611165 3.675282 3.193377 3.364146 4.264141 19 O 3.374488 3.415935 4.612721 4.038644 3.430769 6 7 8 9 10 6 H 0.000000 7 H 2.493866 0.000000 8 H 4.306069 5.013100 0.000000 9 C 3.472463 2.188405 3.499245 0.000000 10 C 3.966164 3.500393 2.189387 1.487624 0.000000 11 C 4.573906 2.637295 4.659291 1.343405 2.485651 12 C 5.308454 4.660277 2.640432 2.487107 1.343592 13 H 4.763443 2.434701 5.613749 2.136462 3.486064 14 H 5.561825 3.717429 4.926395 2.141258 2.770785 15 H 6.005029 4.924886 3.720502 2.771143 2.140231 16 H 5.940766 5.615464 2.442195 3.487305 2.137554 17 S 4.177117 4.447254 3.444609 3.621683 3.274362 18 O 3.900979 3.618748 4.373013 3.285485 3.540278 19 O 4.474937 5.402637 3.512993 4.706492 4.135814 11 12 13 14 15 11 C 0.000000 12 C 2.942337 0.000000 13 H 1.080480 4.022761 0.000000 14 H 1.080161 2.700367 1.801299 0.000000 15 H 2.699315 1.080123 3.722972 2.080810 0.000000 16 H 4.021824 1.079537 5.102222 3.722531 1.799885 17 S 4.492808 3.931250 5.125115 4.928582 4.578495 18 O 3.919923 4.337402 4.294036 4.499894 4.764974 19 O 5.737804 4.790238 6.398960 6.194579 5.597837 16 17 18 19 16 H 0.000000 17 S 4.258609 0.000000 18 O 4.948721 1.408783 0.000000 19 O 4.871301 1.409819 2.618139 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3462763 0.7650924 0.7483446 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1537197809 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_IRC_PM6.chk" B after Tr= -0.000487 -0.000079 0.000476 Rot= 1.000000 0.000023 0.000011 0.000029 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118445313586E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.70D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.15D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.33D-07 Max=9.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=4.96D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.93D-09 Max=9.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000290365 -0.000064483 0.000291564 2 6 -0.000233474 -0.000048355 0.000246438 3 6 -0.000336810 -0.000036648 0.000312717 4 6 -0.000353813 -0.000052349 0.000344490 5 1 -0.000024639 -0.000006368 0.000025122 6 1 -0.000036939 -0.000003448 0.000034344 7 1 -0.000033458 -0.000000854 0.000032348 8 1 -0.000015978 -0.000004705 0.000018004 9 6 -0.000223656 -0.000024570 0.000202228 10 6 -0.000196851 -0.000031660 0.000203460 11 6 -0.000141908 0.000002630 0.000114575 12 6 -0.000143022 -0.000024940 0.000163286 13 1 -0.000014125 0.000001131 0.000010186 14 1 -0.000002921 -0.000000983 0.000003417 15 1 -0.000009482 -0.000000868 0.000011164 16 1 -0.000010548 -0.000002584 0.000013480 17 16 0.001160059 0.000108073 -0.001213828 18 8 0.000834043 0.000046404 -0.000819001 19 8 0.000073886 0.000144579 0.000006007 ------------------------------------------------------------------- Cartesian Forces: Max 0.001213828 RMS 0.000303115 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 = 0.000000029 at pt 47 Maximum DWI gradient std dev = 0.006816461 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 9.09610 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.429883 -0.384995 1.866643 2 6 0 -0.101920 0.790878 1.478233 3 6 0 -1.139264 -1.657659 0.505264 4 6 0 -0.101025 -1.645874 1.363339 5 1 0 1.269042 -0.436226 2.561116 6 1 0 0.376044 -2.562852 1.705487 7 1 0 -1.540535 -2.592025 0.110136 8 1 0 0.282988 1.739535 1.854707 9 6 0 -1.786606 -0.418770 0.037242 10 6 0 -1.242196 0.867958 0.548051 11 6 0 -2.819299 -0.481274 -0.819730 12 6 0 -1.743387 2.062988 0.193152 13 1 0 -3.216239 -1.410350 -1.202705 14 1 0 -3.335597 0.386965 -1.202270 15 1 0 -2.578102 2.185734 -0.481260 16 1 0 -1.358107 3.002301 0.560100 17 16 0 1.602352 0.368667 -1.041044 18 8 0 1.015089 -0.724309 -1.707720 19 8 0 2.798298 0.617925 -0.337798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347721 0.000000 3 C 2.436237 2.831622 0.000000 4 C 1.457737 2.439459 1.346986 0.000000 5 H 1.090460 2.134937 3.393870 2.185177 0.000000 6 H 2.184475 3.395231 2.134494 1.088810 2.460098 7 H 3.440763 3.922414 1.090956 2.130236 4.306796 8 H 2.129635 1.090796 3.922336 3.442369 2.491034 9 C 2.874139 2.525445 1.474091 2.470931 3.963234 10 C 2.470713 1.473570 2.528076 2.878597 3.472699 11 C 4.216996 3.779306 2.441723 3.675745 5.305344 12 C 3.676451 2.442153 3.782273 4.221653 4.574718 13 H 4.875086 4.661740 2.700398 4.042847 5.935740 14 H 4.918637 4.219586 3.452541 4.601874 6.003617 15 H 4.601007 3.452059 4.220800 4.921349 5.561586 16 H 4.046941 2.703954 4.665418 4.881698 4.767540 17 S 3.224489 3.070759 3.743464 3.569444 3.706009 18 O 3.637811 3.700513 3.226403 3.395055 4.286075 19 O 3.387446 3.426243 4.625302 4.052743 3.442900 6 7 8 9 10 6 H 0.000000 7 H 2.493846 0.000000 8 H 4.305979 5.013100 0.000000 9 C 3.472345 2.188356 3.499240 0.000000 10 C 3.965957 3.500323 2.189334 1.487608 0.000000 11 C 4.573828 2.637264 4.659269 1.343414 2.485660 12 C 5.308252 4.660171 2.640375 2.487026 1.343593 13 H 4.763438 2.434727 5.613745 2.136481 3.486070 14 H 5.561722 3.717397 4.926328 2.141255 2.770795 15 H 6.004823 4.924762 3.720439 2.771056 2.140247 16 H 5.940548 5.615357 2.442085 3.487222 2.137522 17 S 4.200127 4.468630 3.464877 3.642498 3.296356 18 O 3.929198 3.650230 4.392879 3.314777 3.566392 19 O 4.489952 5.415708 3.520209 4.715584 4.144011 11 12 13 14 15 11 C 0.000000 12 C 2.942241 0.000000 13 H 1.080470 4.022660 0.000000 14 H 1.080157 2.700257 1.801275 0.000000 15 H 2.699198 1.080114 3.722838 2.080678 0.000000 16 H 4.021729 1.079537 5.102120 3.722418 1.799889 17 S 4.508035 3.948156 5.139052 4.940614 4.592524 18 O 3.943365 4.357928 4.316229 4.518726 4.783678 19 O 5.744379 4.795520 6.405983 6.198816 5.602167 16 17 18 19 16 H 0.000000 17 S 4.273641 0.000000 18 O 4.966155 1.408521 0.000000 19 O 4.875158 1.409599 2.618799 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3407276 0.7592455 0.7429623 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.7103443613 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_IRC_PM6.chk" B after Tr= -0.000490 -0.000070 0.000481 Rot= 1.000000 0.000016 0.000012 0.000026 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119951344980E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-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=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.68D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.21D-07 Max=8.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.48D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.92D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.66D-09 Max=9.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000276808 -0.000056177 0.000280893 2 6 -0.000229112 -0.000041592 0.000243816 3 6 -0.000295098 -0.000029379 0.000271791 4 6 -0.000319643 -0.000044427 0.000309709 5 1 -0.000024070 -0.000005591 0.000024967 6 1 -0.000032847 -0.000003063 0.000030318 7 1 -0.000028480 -0.000000937 0.000026690 8 1 -0.000016694 -0.000003876 0.000019183 9 6 -0.000203283 -0.000018827 0.000184071 10 6 -0.000186798 -0.000025842 0.000194436 11 6 -0.000133133 0.000004862 0.000109365 12 6 -0.000137018 -0.000020014 0.000156782 13 1 -0.000012710 0.000001192 0.000009162 14 1 -0.000004051 -0.000000369 0.000004352 15 1 -0.000008502 -0.000000578 0.000010231 16 1 -0.000010689 -0.000002092 0.000013565 17 16 0.001098433 0.000100156 -0.001150701 18 8 0.000768897 0.000022023 -0.000736956 19 8 0.000051604 0.000124532 -0.000001673 ------------------------------------------------------------------- Cartesian Forces: Max 0.001150701 RMS 0.000282733 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 = 0.000000026 at pt 53 Maximum DWI gradient std dev = 0.007702755 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 9.39932 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.422007 -0.386373 1.874653 2 6 0 -0.108527 0.789685 1.485366 3 6 0 -1.147213 -1.658430 0.512658 4 6 0 -0.109880 -1.647059 1.371780 5 1 0 1.260712 -0.438036 2.569572 6 1 0 0.365559 -2.564305 1.715502 7 1 0 -1.549634 -2.592693 0.118502 8 1 0 0.277095 1.738210 1.861341 9 6 0 -1.792132 -0.419191 0.042398 10 6 0 -1.247428 0.867242 0.553598 11 6 0 -2.823113 -0.481126 -0.816687 12 6 0 -1.747286 2.062505 0.197601 13 1 0 -3.220422 -1.410001 -1.199739 14 1 0 -3.337591 0.387434 -1.200932 15 1 0 -2.581003 2.185649 -0.477958 16 1 0 -1.361807 3.001639 0.564795 17 16 0 1.613337 0.369542 -1.053659 18 8 0 1.031059 -0.724130 -1.723046 19 8 0 2.800637 0.620825 -0.337031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347635 0.000000 3 C 2.436311 2.831660 0.000000 4 C 1.457777 2.439390 1.346951 0.000000 5 H 1.090416 2.134857 3.393871 2.185169 0.000000 6 H 2.184469 3.395138 2.134460 1.088819 2.460031 7 H 3.440825 3.922446 1.090939 2.130215 4.306777 8 H 2.129560 1.090762 3.922341 3.442305 2.491012 9 C 2.874134 2.525482 1.474035 2.470807 3.963183 10 C 2.470577 1.473534 2.527992 2.878393 3.472559 11 C 4.217001 3.779337 2.441689 3.675652 5.305303 12 C 3.676321 2.442118 3.782156 4.221452 4.574604 13 H 4.875140 4.661791 2.700411 4.042818 5.935738 14 H 4.918595 4.219580 3.452493 4.601752 6.003540 15 H 4.600885 3.452028 4.220666 4.921141 5.561469 16 H 4.046770 2.703869 4.665299 4.881489 4.767400 17 S 3.250490 3.096446 3.766518 3.594288 3.728850 18 O 3.664487 3.726150 3.258246 3.425126 4.308266 19 O 3.400569 3.436986 4.637078 4.066256 3.455559 6 7 8 9 10 6 H 0.000000 7 H 2.493827 0.000000 8 H 4.305894 5.013097 0.000000 9 C 3.472236 2.188312 3.499232 0.000000 10 C 3.965761 3.500255 2.189280 1.487594 0.000000 11 C 4.573756 2.637242 4.659246 1.343423 2.485671 12 C 5.308060 4.660063 2.640325 2.486948 1.343594 13 H 4.763434 2.434760 5.613739 2.136498 3.486077 14 H 5.561625 3.717372 4.926262 2.141251 2.770807 15 H 6.004628 4.924636 3.720382 2.770971 2.140263 16 H 5.940341 5.615248 2.441983 3.487141 2.137489 17 S 4.222872 4.489229 3.486548 3.663421 3.318879 18 O 3.956355 3.680055 4.413548 3.343679 3.592642 19 O 4.504169 5.427620 3.528406 4.724312 4.152201 11 12 13 14 15 11 C 0.000000 12 C 2.942149 0.000000 13 H 1.080459 4.022560 0.000000 14 H 1.080152 2.700153 1.801251 0.000000 15 H 2.699082 1.080105 3.722704 2.080551 0.000000 16 H 4.021637 1.079537 5.102019 3.722309 1.799892 17 S 4.523481 3.965547 5.152993 4.953151 4.606753 18 O 3.966760 4.378746 4.338129 4.537982 4.802505 19 O 5.750733 4.800820 6.412618 6.203115 5.606299 16 17 18 19 16 H 0.000000 17 S 4.289384 0.000000 18 O 4.984113 1.408277 0.000000 19 O 4.879294 1.409390 2.619417 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3352446 0.7534701 0.7375567 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2711320312 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_IRC_PM6.chk" B after Tr= -0.000491 -0.000061 0.000486 Rot= 1.000000 0.000010 0.000014 0.000023 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121348789062E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-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=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.65D-03 Max=1.00D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.10D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.09D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.44D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.88D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.40D-09 Max=9.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000264468 -0.000048531 0.000271549 2 6 -0.000226141 -0.000035205 0.000242684 3 6 -0.000257070 -0.000022855 0.000235226 4 6 -0.000287994 -0.000037019 0.000277861 5 1 -0.000023600 -0.000004879 0.000024826 6 1 -0.000029003 -0.000002733 0.000026621 7 1 -0.000023925 -0.000000938 0.000021702 8 1 -0.000017545 -0.000003109 0.000020449 9 6 -0.000184745 -0.000013528 0.000168017 10 6 -0.000177811 -0.000020428 0.000186848 11 6 -0.000124537 0.000007056 0.000104292 12 6 -0.000130804 -0.000015468 0.000150275 13 1 -0.000011341 0.000001276 0.000008184 14 1 -0.000004994 0.000000196 0.000005136 15 1 -0.000007407 -0.000000318 0.000009306 16 1 -0.000010771 -0.000001658 0.000013567 17 16 0.001041120 0.000090548 -0.001091286 18 8 0.000710598 0.000000641 -0.000666037 19 8 0.000030437 0.000106953 -0.000009221 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091286 RMS 0.000264439 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 = 0.000000023 at pt 59 Maximum DWI gradient std dev = 0.008712060 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 9.70253 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.413911 -0.387636 1.882979 2 6 0 -0.115534 0.788596 1.493016 3 6 0 -1.154644 -1.659060 0.519498 4 6 0 -0.118423 -1.648102 1.379918 5 1 0 1.251949 -0.439731 2.578601 6 1 0 0.355633 -2.565594 1.724919 7 1 0 -1.557762 -2.593187 0.125780 8 1 0 0.270446 1.736970 1.868906 9 6 0 -1.797527 -0.419501 0.047452 10 6 0 -1.252787 0.866633 0.559332 11 6 0 -2.826937 -0.480893 -0.813566 12 6 0 -1.751278 2.062123 0.202177 13 1 0 -3.224426 -1.409561 -1.196905 14 1 0 -3.339922 0.387959 -1.199130 15 1 0 -2.583773 2.185665 -0.474799 16 1 0 -1.365792 3.001074 0.569832 17 16 0 1.624439 0.370331 -1.066574 18 8 0 1.046942 -0.724366 -1.737947 19 8 0 2.802742 0.623576 -0.336311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347556 0.000000 3 C 2.436383 2.831697 0.000000 4 C 1.457815 2.439324 1.346921 0.000000 5 H 1.090373 2.134782 3.393871 2.185160 0.000000 6 H 2.184463 3.395051 2.134427 1.088828 2.459969 7 H 3.440886 3.922475 1.090922 2.130198 4.306760 8 H 2.129491 1.090727 3.922346 3.442244 2.490992 9 C 2.874131 2.525521 1.473985 2.470691 3.963134 10 C 2.470449 1.473500 2.527914 2.878201 3.472426 11 C 4.217008 3.779370 2.441660 3.675568 5.305263 12 C 3.676202 2.442088 3.782046 4.221263 4.574499 13 H 4.875193 4.661843 2.700423 4.042792 5.935735 14 H 4.918557 4.219578 3.452450 4.601640 6.003466 15 H 4.600773 3.452000 4.220539 4.920945 5.561360 16 H 4.046610 2.703788 4.665187 4.881292 4.767270 17 S 3.277156 3.123132 3.789110 3.618973 3.752633 18 O 3.691235 3.752270 3.288874 3.454337 4.330778 19 O 3.413841 3.448189 4.647983 4.079114 3.468760 6 7 8 9 10 6 H 0.000000 7 H 2.493810 0.000000 8 H 4.305815 5.013091 0.000000 9 C 3.472133 2.188271 3.499224 0.000000 10 C 3.965576 3.500190 2.189225 1.487583 0.000000 11 C 4.573690 2.637227 4.659222 1.343431 2.485684 12 C 5.307879 4.659957 2.640280 2.486873 1.343595 13 H 4.763433 2.434797 5.613731 2.136512 3.486085 14 H 5.561534 3.717353 4.926198 2.141248 2.770821 15 H 6.004443 4.924512 3.720329 2.770888 2.140279 16 H 5.940145 5.615140 2.441890 3.487064 2.137456 17 S 4.245228 4.508941 3.509707 3.684391 3.341903 18 O 3.982395 3.708160 4.435145 3.372180 3.619051 19 O 4.517501 5.438298 3.537676 4.732627 4.160357 11 12 13 14 15 11 C 0.000000 12 C 2.942059 0.000000 13 H 1.080449 4.022460 0.000000 14 H 1.080147 2.700051 1.801228 0.000000 15 H 2.698967 1.080096 3.722569 2.080424 0.000000 16 H 4.021546 1.079537 5.101920 3.722202 1.799896 17 S 4.539091 3.983385 5.166865 4.966161 4.621113 18 O 3.990076 4.399846 4.359680 4.557650 4.821403 19 O 5.756815 4.806089 6.418803 6.207439 5.610156 16 17 18 19 16 H 0.000000 17 S 4.305823 0.000000 18 O 5.002603 1.408050 0.000000 19 O 4.883673 1.409190 2.619994 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3298200 0.7477732 0.7321474 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8365210141 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_IRC_PM6.chk" B after Tr= -0.000490 -0.000050 0.000490 Rot= 1.000000 0.000003 0.000015 0.000020 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122649936280E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-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=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=9.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.08D-06 Max=4.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.96D-07 Max=8.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.84D-08 Max=4.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.17D-09 Max=9.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000253243 -0.000041576 0.000263205 2 6 -0.000223929 -0.000029247 0.000242225 3 6 -0.000222402 -0.000016978 0.000202526 4 6 -0.000258870 -0.000030064 0.000248918 5 1 -0.000023230 -0.000004246 0.000024666 6 1 -0.000025438 -0.000002415 0.000023260 7 1 -0.000019739 -0.000000814 0.000017323 8 1 -0.000018464 -0.000002464 0.000021666 9 6 -0.000167797 -0.000008670 0.000153745 10 6 -0.000169594 -0.000015415 0.000180271 11 6 -0.000116328 0.000009164 0.000099493 12 6 -0.000124596 -0.000011290 0.000143936 13 1 -0.000010042 0.000001390 0.000007280 14 1 -0.000005785 0.000000691 0.000005817 15 1 -0.000006240 -0.000000089 0.000008457 16 1 -0.000010818 -0.000001286 0.000013501 17 16 0.000987305 0.000079513 -0.001034778 18 8 0.000658734 -0.000017829 -0.000604971 19 8 0.000010477 0.000091625 -0.000016540 ------------------------------------------------------------------- Cartesian Forces: Max 0.001034778 RMS 0.000247942 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 = 0.000000019 at pt 63 Maximum DWI gradient std dev = 0.009812013 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 10.00574 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.405605 -0.388774 1.891623 2 6 0 -0.122955 0.787622 1.501209 3 6 0 -1.161521 -1.659542 0.525764 4 6 0 -0.126616 -1.648996 1.387728 5 1 0 1.242751 -0.441298 2.588219 6 1 0 0.346321 -2.566709 1.733699 7 1 0 -1.564872 -2.593505 0.131942 8 1 0 0.262998 1.735825 1.877456 9 6 0 -1.802773 -0.419696 0.052400 10 6 0 -1.258267 0.866139 0.565255 11 6 0 -2.830756 -0.480569 -0.810372 12 6 0 -1.755345 2.061851 0.206869 13 1 0 -3.228224 -1.409024 -1.194217 14 1 0 -3.342584 0.388546 -1.196861 15 1 0 -2.586375 2.185788 -0.471818 16 1 0 -1.370047 3.000614 0.575201 17 16 0 1.635622 0.371005 -1.079750 18 8 0 1.062735 -0.725020 -1.752464 19 8 0 2.804585 0.626187 -0.335645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347482 0.000000 3 C 2.436454 2.831736 0.000000 4 C 1.457850 2.439262 1.346894 0.000000 5 H 1.090329 2.134710 3.393872 2.185149 0.000000 6 H 2.184458 3.394969 2.134396 1.088836 2.459912 7 H 3.440944 3.922504 1.090905 2.130183 4.306743 8 H 2.129426 1.090692 3.922352 3.442186 2.490976 9 C 2.874131 2.525560 1.473939 2.470584 3.963087 10 C 2.470329 1.473468 2.527842 2.878020 3.472300 11 C 4.217017 3.779405 2.441635 3.675492 5.305226 12 C 3.676093 2.442063 3.781942 4.221086 4.574402 13 H 4.875247 4.661896 2.700436 4.042772 5.935734 14 H 4.918524 4.219580 3.452411 4.601536 6.003397 15 H 4.600670 3.451976 4.220420 4.920762 5.561260 16 H 4.046462 2.703713 4.665081 4.881106 4.767149 17 S 3.304432 3.150795 3.811143 3.643396 3.777325 18 O 3.718098 3.778933 3.318279 3.482685 4.353669 19 O 3.427240 3.459853 4.657959 4.091260 3.482503 6 7 8 9 10 6 H 0.000000 7 H 2.493792 0.000000 8 H 4.305741 5.013085 0.000000 9 C 3.472037 2.188235 3.499215 0.000000 10 C 3.965402 3.500129 2.189171 1.487575 0.000000 11 C 4.573630 2.637217 4.659199 1.343439 2.485698 12 C 5.307709 4.659853 2.640239 2.486801 1.343597 13 H 4.763433 2.434837 5.613723 2.136524 3.486092 14 H 5.561451 3.717339 4.926135 2.141244 2.770835 15 H 6.004269 4.924392 3.720280 2.770809 2.140296 16 H 5.939960 5.615034 2.441802 3.486989 2.137423 17 S 4.267079 4.527657 3.534388 3.705339 3.365382 18 O 4.007294 3.734507 4.457763 3.400279 3.645636 19 O 4.529882 5.447679 3.548067 4.740485 4.168449 11 12 13 14 15 11 C 0.000000 12 C 2.941970 0.000000 13 H 1.080438 4.022361 0.000000 14 H 1.080141 2.699951 1.801206 0.000000 15 H 2.698852 1.080087 3.722433 2.080293 0.000000 16 H 4.021457 1.079537 5.101820 3.722097 1.799901 17 S 4.554808 4.001625 5.180599 4.979615 4.635545 18 O 4.013298 4.421222 4.380849 4.577725 4.840337 19 O 5.762581 4.811279 6.424485 6.211751 5.613675 16 17 18 19 16 H 0.000000 17 S 4.322934 0.000000 18 O 5.021634 1.407840 0.000000 19 O 4.888262 1.409001 2.620529 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3244503 0.7421621 0.7267523 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4069750775 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_IRC_PM6.chk" B after Tr= -0.000489 -0.000039 0.000493 Rot= 1.000000 -0.000003 0.000017 0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123865443009E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-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=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=9.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=4.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.89D-07 Max=8.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.37D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.80D-08 Max=4.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.97D-09 Max=8.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000242933 -0.000035334 0.000255457 2 6 -0.000221949 -0.000023761 0.000241746 3 6 -0.000190861 -0.000011665 0.000173314 4 6 -0.000232165 -0.000023503 0.000222708 5 1 -0.000022951 -0.000003699 0.000024446 6 1 -0.000022166 -0.000002072 0.000020225 7 1 -0.000015884 -0.000000528 0.000013509 8 1 -0.000019399 -0.000001990 0.000022726 9 6 -0.000152252 -0.000004250 0.000140981 10 6 -0.000161907 -0.000010807 0.000174360 11 6 -0.000108634 0.000011151 0.000095029 12 6 -0.000118530 -0.000007466 0.000137844 13 1 -0.000008830 0.000001541 0.000006467 14 1 -0.000006439 0.000001093 0.000006416 15 1 -0.000005035 0.000000108 0.000007728 16 1 -0.000010842 -0.000000978 0.000013372 17 16 0.000936159 0.000067328 -0.000980290 18 8 0.000612789 -0.000033513 -0.000552468 19 8 -0.000008173 0.000078344 -0.000023571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000980290 RMS 0.000232936 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 = 0.000000016 at pt 71 Maximum DWI gradient std dev = 0.010973013 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 10.30894 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.397098 -0.389776 1.900581 2 6 0 -0.130789 0.786770 1.509945 3 6 0 -1.167821 -1.659871 0.531446 4 6 0 -0.134431 -1.649731 1.395194 5 1 0 1.233122 -0.442726 2.598424 6 1 0 0.337661 -2.567643 1.741815 7 1 0 -1.570933 -2.593644 0.136975 8 1 0 0.254734 1.734784 1.887009 9 6 0 -1.807858 -0.419769 0.057238 10 6 0 -1.263858 0.865765 0.571365 11 6 0 -2.834556 -0.480149 -0.807108 12 6 0 -1.759470 2.061693 0.211665 13 1 0 -3.231801 -1.408386 -1.191682 14 1 0 -3.345574 0.389200 -1.194125 15 1 0 -2.588783 2.186024 -0.469032 16 1 0 -1.374562 3.000265 0.580892 17 16 0 1.646850 0.371537 -1.093136 18 8 0 1.078446 -0.726083 -1.766649 19 8 0 2.806141 0.628666 -0.335041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347413 0.000000 3 C 2.436522 2.831774 0.000000 4 C 1.457884 2.439204 1.346869 0.000000 5 H 1.090287 2.134642 3.393872 2.185138 0.000000 6 H 2.184455 3.394892 2.134366 1.088843 2.459858 7 H 3.441001 3.922533 1.090889 2.130170 4.306728 8 H 2.129368 1.090658 3.922358 3.442132 2.490964 9 C 2.874134 2.525600 1.473898 2.470484 3.963044 10 C 2.470218 1.473439 2.527776 2.877850 3.472180 11 C 4.217029 3.779442 2.441613 3.675422 5.305191 12 C 3.675993 2.442041 3.781844 4.220919 4.574313 13 H 4.875301 4.661950 2.700449 4.042755 5.935734 14 H 4.918496 4.219586 3.452375 4.601440 6.003332 15 H 4.600576 3.451956 4.220308 4.920589 5.561167 16 H 4.046324 2.703641 4.664982 4.880930 4.767037 17 S 3.332239 3.179379 3.832526 3.667461 3.802869 18 O 3.745118 3.806184 3.346477 3.510191 4.376994 19 O 3.440743 3.471963 4.666965 4.102653 3.496782 6 7 8 9 10 6 H 0.000000 7 H 2.493776 0.000000 8 H 4.305675 5.013080 0.000000 9 C 3.471947 2.188201 3.499206 0.000000 10 C 3.965237 3.500072 2.189118 1.487568 0.000000 11 C 4.573576 2.637213 4.659175 1.343447 2.485712 12 C 5.307548 4.659752 2.640202 2.486733 1.343599 13 H 4.763437 2.434881 5.613713 2.136534 3.486100 14 H 5.561374 3.717329 4.926074 2.141240 2.770850 15 H 6.004104 4.924276 3.720234 2.770733 2.140312 16 H 5.939785 5.614930 2.441719 3.486917 2.137390 17 S 4.288322 4.545283 3.560576 3.726195 3.389255 18 O 4.031057 3.759092 4.481471 3.427993 3.672421 19 O 4.541268 5.455718 3.559590 4.747850 4.176443 11 12 13 14 15 11 C 0.000000 12 C 2.941882 0.000000 13 H 1.080428 4.022262 0.000000 14 H 1.080134 2.699852 1.801185 0.000000 15 H 2.698737 1.080077 3.722295 2.080161 0.000000 16 H 4.021369 1.079537 5.101721 3.721993 1.799906 17 S 4.570578 4.020218 5.194138 4.993477 4.649996 18 O 4.036432 4.442880 4.401630 4.598216 4.859295 19 O 5.767996 4.816353 6.429630 6.216024 5.616807 16 17 18 19 16 H 0.000000 17 S 4.340681 0.000000 18 O 5.041216 1.407647 0.000000 19 O 4.893025 1.408822 2.621025 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3191365 0.7366442 0.7213868 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.9829378335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_IRC_PM6.chk" B after Tr= -0.000485 -0.000027 0.000496 Rot= 1.000000 -0.000010 0.000019 0.000014 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125004236104E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-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=1.46D-02 Max=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=9.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.85D-07 Max=8.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.75D-08 Max=4.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=8.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000233275 -0.000029803 0.000247871 2 6 -0.000219760 -0.000018778 0.000240695 3 6 -0.000162257 -0.000006847 0.000147261 4 6 -0.000207729 -0.000017292 0.000198996 5 1 -0.000022737 -0.000003244 0.000024118 6 1 -0.000019185 -0.000001677 0.000017498 7 1 -0.000012337 -0.000000056 0.000010227 8 1 -0.000020298 -0.000001718 0.000023543 9 6 -0.000137977 -0.000000277 0.000129504 10 6 -0.000154559 -0.000006603 0.000168814 11 6 -0.000101508 0.000012995 0.000090893 12 6 -0.000112676 -0.000003985 0.000132025 13 1 -0.000007716 0.000001730 0.000005753 14 1 -0.000006964 0.000001388 0.000006955 15 1 -0.000003822 0.000000278 0.000007143 16 1 -0.000010849 -0.000000736 0.000013184 17 16 0.000886856 0.000054279 -0.000926923 18 8 0.000572174 -0.000046576 -0.000507278 19 8 -0.000025382 0.000066921 -0.000030279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000926923 RMS 0.000219116 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 = 0.000000013 at pt 77 Maximum DWI gradient std dev = 0.012170148 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 10.61215 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.388407 -0.390638 1.909836 2 6 0 -0.139025 0.786043 1.519212 3 6 0 -1.173527 -1.660042 0.536540 4 6 0 -0.141851 -1.650302 1.402304 5 1 0 1.223077 -0.444009 2.609201 6 1 0 0.329676 -2.568388 1.749257 7 1 0 -1.575934 -2.593602 0.140887 8 1 0 0.245659 1.733851 1.897552 9 6 0 -1.812770 -0.419717 0.061962 10 6 0 -1.269551 0.865516 0.577652 11 6 0 -2.838333 -0.479631 -0.803773 12 6 0 -1.763643 2.061654 0.216558 13 1 0 -3.235149 -1.407646 -1.189296 14 1 0 -3.348888 0.389924 -1.190922 15 1 0 -2.590988 2.186377 -0.466443 16 1 0 -1.379323 3.000032 0.586891 17 16 0 1.658083 0.371897 -1.106676 18 8 0 1.094093 -0.727545 -1.780558 19 8 0 2.807390 0.631028 -0.334506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347349 0.000000 3 C 2.436589 2.831814 0.000000 4 C 1.457915 2.439150 1.346848 0.000000 5 H 1.090245 2.134579 3.393873 2.185125 0.000000 6 H 2.184452 3.394821 2.134337 1.088850 2.459808 7 H 3.441056 3.922561 1.090874 2.130160 4.306714 8 H 2.129315 1.090625 3.922366 3.442082 2.490957 9 C 2.874138 2.525640 1.473859 2.470391 3.963002 10 C 2.470114 1.473412 2.527717 2.877690 3.472066 11 C 4.217043 3.779479 2.441595 3.675359 5.305160 12 C 3.675901 2.442023 3.781752 4.220761 4.574231 13 H 4.875355 4.662003 2.700463 4.042743 5.935736 14 H 4.918471 4.219593 3.452344 4.601351 6.003270 15 H 4.600490 3.451940 4.220202 4.920427 5.561080 16 H 4.046195 2.703573 4.664887 4.880762 4.766932 17 S 3.360488 3.208800 3.853174 3.691075 3.829187 18 O 3.772335 3.834060 3.373515 3.536899 4.400797 19 O 3.454323 3.484488 4.674978 4.113271 3.511576 6 7 8 9 10 6 H 0.000000 7 H 2.493760 0.000000 8 H 4.305614 5.013075 0.000000 9 C 3.471862 2.188172 3.499197 0.000000 10 C 3.965083 3.500018 2.189065 1.487564 0.000000 11 C 4.573527 2.637215 4.659149 1.343453 2.485726 12 C 5.307395 4.659653 2.640169 2.486668 1.343601 13 H 4.763443 2.434927 5.613703 2.136542 3.486108 14 H 5.561303 3.717325 4.926011 2.141237 2.770863 15 H 6.003949 4.924163 3.720191 2.770661 2.140328 16 H 5.939619 5.614829 2.441641 3.486848 2.137357 17 S 4.308863 4.561739 3.588209 3.746890 3.413452 18 O 4.053719 3.781953 4.506308 3.455357 3.699434 19 O 4.551637 5.462395 3.572222 4.754695 4.184312 11 12 13 14 15 11 C 0.000000 12 C 2.941797 0.000000 13 H 1.080417 4.022164 0.000000 14 H 1.080128 2.699756 1.801165 0.000000 15 H 2.698624 1.080068 3.722158 2.080030 0.000000 16 H 4.021283 1.079538 5.101623 3.721891 1.799911 17 S 4.586350 4.039113 5.207429 5.007711 4.664422 18 O 4.059501 4.464836 4.422044 4.619144 4.878285 19 O 5.773038 4.821276 6.434216 6.220236 5.619520 16 17 18 19 16 H 0.000000 17 S 4.359024 0.000000 18 O 5.061367 1.407471 0.000000 19 O 4.897930 1.408652 2.621482 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3138835 0.7312252 0.7160633 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5647881980 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_IRC_PM6.chk" B after Tr= -0.000481 -0.000015 0.000499 Rot= 1.000000 -0.000016 0.000021 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126073502741E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=9.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.80D-07 Max=8.67D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.29D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.71D-08 Max=4.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=8.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000223987 -0.000024976 0.000240042 2 6 -0.000217004 -0.000014310 0.000238629 3 6 -0.000136447 -0.000002466 0.000124101 4 6 -0.000185366 -0.000011398 0.000177512 5 1 -0.000022552 -0.000002880 0.000023638 6 1 -0.000016485 -0.000001217 0.000015049 7 1 -0.000009083 0.000000610 0.000007445 8 1 -0.000021119 -0.000001658 0.000024061 9 6 -0.000124862 0.000003255 0.000119119 10 6 -0.000147400 -0.000002805 0.000163387 11 6 -0.000094956 0.000014676 0.000087046 12 6 -0.000107071 -0.000000830 0.000126461 13 1 -0.000006708 0.000001954 0.000005139 14 1 -0.000007358 0.000001565 0.000007437 15 1 -0.000002632 0.000000422 0.000006711 16 1 -0.000010840 -0.000000557 0.000012934 17 16 0.000838590 0.000040669 -0.000873839 18 8 0.000536270 -0.000057225 -0.000468240 19 8 -0.000040992 0.000057170 -0.000036633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000873839 RMS 0.000206190 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 = 0.000000010 at pt 83 Maximum DWI gradient std dev = 0.013387429 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 10.91536 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.379551 -0.391356 1.919365 2 6 0 -0.147642 0.785444 1.528979 3 6 0 -1.178640 -1.660052 0.541055 4 6 0 -0.148864 -1.650706 1.409053 5 1 0 1.212639 -0.445146 2.620518 6 1 0 0.322374 -2.568941 1.756027 7 1 0 -1.579883 -2.593374 0.143703 8 1 0 0.235797 1.733029 1.909045 9 6 0 -1.817506 -0.419538 0.066571 10 6 0 -1.275334 0.865393 0.584105 11 6 0 -2.842086 -0.479013 -0.800367 12 6 0 -1.767857 2.061737 0.221545 13 1 0 -3.238275 -1.406802 -1.187050 14 1 0 -3.352522 0.390719 -1.187259 15 1 0 -2.592990 2.186850 -0.464041 16 1 0 -1.384317 2.999917 0.593189 17 16 0 1.669280 0.372063 -1.120306 18 8 0 1.109712 -0.729390 -1.794256 19 8 0 2.808320 0.633289 -0.334049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347291 0.000000 3 C 2.436655 2.831854 0.000000 4 C 1.457945 2.439101 1.346828 0.000000 5 H 1.090204 2.134519 3.393873 2.185112 0.000000 6 H 2.184451 3.394756 2.134310 1.088858 2.459761 7 H 3.441111 3.922591 1.090860 2.130153 4.306702 8 H 2.129269 1.090593 3.922375 3.442037 2.490955 9 C 2.874143 2.525681 1.473825 2.470304 3.962963 10 C 2.470017 1.473387 2.527662 2.877539 3.471959 11 C 4.217057 3.779515 2.441581 3.675302 5.305129 12 C 3.675816 2.442009 3.781663 4.220611 4.574155 13 H 4.875408 4.662056 2.700477 4.042734 5.935738 14 H 4.918447 4.219598 3.452316 4.601269 6.003209 15 H 4.600410 3.451927 4.220102 4.920272 5.561000 16 H 4.046073 2.703509 4.664797 4.880602 4.766833 17 S 3.389072 3.238951 3.873017 3.714149 3.856179 18 O 3.799787 3.862584 3.399466 3.562868 4.425112 19 O 3.467952 3.497390 4.681994 4.123103 3.526852 6 7 8 9 10 6 H 0.000000 7 H 2.493745 0.000000 8 H 4.305561 5.013072 0.000000 9 C 3.471783 2.188145 3.499186 0.000000 10 C 3.964937 3.499968 2.189013 1.487561 0.000000 11 C 4.573484 2.637223 4.659121 1.343460 2.485740 12 C 5.307248 4.659555 2.640140 2.486605 1.343603 13 H 4.763453 2.434978 5.613690 2.136549 3.486115 14 H 5.561238 3.717326 4.925944 2.141233 2.770876 15 H 6.003799 4.924051 3.720152 2.770592 2.140345 16 H 5.939459 5.614730 2.441568 3.486782 2.137323 17 S 4.328620 4.576964 3.617190 3.767357 3.437898 18 O 4.075335 3.803163 4.532292 3.482426 3.726712 19 O 4.560990 5.467717 3.585912 4.761009 4.192030 11 12 13 14 15 11 C 0.000000 12 C 2.941715 0.000000 13 H 1.080407 4.022068 0.000000 14 H 1.080122 2.699665 1.801147 0.000000 15 H 2.698517 1.080058 3.722025 2.079909 0.000000 16 H 4.021200 1.079539 5.101527 3.721793 1.799918 17 S 4.602077 4.058260 5.220432 5.022282 4.678790 18 O 4.082549 4.487120 4.442137 4.640541 4.897339 19 O 5.777695 4.826028 6.438237 6.224370 5.621796 16 17 18 19 16 H 0.000000 17 S 4.377914 0.000000 18 O 5.082107 1.407311 0.000000 19 O 4.902948 1.408493 2.621902 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3086997 0.7259095 0.7107909 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1528041629 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_IRC_PM6.chk" B after Tr= -0.000477 -0.000003 0.000501 Rot= 1.000000 -0.000022 0.000022 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127078779076E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-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=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.76D-07 Max=8.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.24D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.66D-08 Max=4.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=8.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000214796 -0.000020822 0.000231622 2 6 -0.000213402 -0.000010354 0.000235234 3 6 -0.000113289 0.000001523 0.000103580 4 6 -0.000164880 -0.000005808 0.000157977 5 1 -0.000022364 -0.000002602 0.000022980 6 1 -0.000014050 -0.000000687 0.000012856 7 1 -0.000006120 0.000001459 0.000005133 8 1 -0.000021817 -0.000001799 0.000024248 9 6 -0.000112819 0.000006351 0.000109651 10 6 -0.000140320 0.000000584 0.000157880 11 6 -0.000088957 0.000016182 0.000083434 12 6 -0.000101729 0.000002017 0.000121123 13 1 -0.000005805 0.000002209 0.000004619 14 1 -0.000007627 0.000001618 0.000007868 15 1 -0.000001497 0.000000545 0.000006425 16 1 -0.000010807 -0.000000436 0.000012623 17 16 0.000790652 0.000026731 -0.000820375 18 8 0.000504488 -0.000065625 -0.000434263 19 8 -0.000054863 0.000048915 -0.000042616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000820375 RMS 0.000193899 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 89 Maximum DWI gradient std dev = 0.014622548 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 11.21857 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.370552 -0.391931 1.929135 2 6 0 -0.156614 0.784971 1.539206 3 6 0 -1.183168 -1.659897 0.545006 4 6 0 -0.155468 -1.650940 1.415439 5 1 0 1.201838 -0.446136 2.632328 6 1 0 0.315753 -2.569299 1.762131 7 1 0 -1.582806 -2.592958 0.145464 8 1 0 0.225189 1.732316 1.921427 9 6 0 -1.822066 -0.419229 0.071068 10 6 0 -1.281199 0.865399 0.590711 11 6 0 -2.845817 -0.478294 -0.796887 12 6 0 -1.772110 2.061944 0.226626 13 1 0 -3.241190 -1.405852 -1.184929 14 1 0 -3.356472 0.391584 -1.183141 15 1 0 -2.594800 2.187447 -0.461803 16 1 0 -1.389536 2.999922 0.599775 17 16 0 1.680401 0.372012 -1.133962 18 8 0 1.125349 -0.731602 -1.807809 19 8 0 2.808925 0.635470 -0.333678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347237 0.000000 3 C 2.436718 2.831895 0.000000 4 C 1.457973 2.439054 1.346811 0.000000 5 H 1.090163 2.134464 3.393874 2.185098 0.000000 6 H 2.184451 3.394695 2.134284 1.088865 2.459717 7 H 3.441164 3.922620 1.090847 2.130147 4.306690 8 H 2.129228 1.090563 3.922386 3.441997 2.490959 9 C 2.874149 2.525720 1.473793 2.470222 3.962925 10 C 2.469927 1.473365 2.527611 2.877396 3.471858 11 C 4.217070 3.779548 2.441570 3.675250 5.305098 12 C 3.675737 2.441998 3.781576 4.220464 4.574084 13 H 4.875460 4.662105 2.700494 4.042729 5.935740 14 H 4.918422 4.219600 3.452292 4.601191 6.003148 15 H 4.600336 3.451917 4.220003 4.920121 5.560924 16 H 4.045958 2.703449 4.664708 4.880446 4.766740 17 S 3.417876 3.269708 3.891993 3.736603 3.883727 18 O 3.827512 3.891778 3.424430 3.588176 4.449962 19 O 3.481600 3.510622 4.688027 4.132156 3.542569 6 7 8 9 10 6 H 0.000000 7 H 2.493732 0.000000 8 H 4.305515 5.013071 0.000000 9 C 3.471709 2.188122 3.499175 0.000000 10 C 3.964799 3.499920 2.188962 1.487560 0.000000 11 C 4.573445 2.637238 4.659088 1.343465 2.485753 12 C 5.307105 4.659456 2.640116 2.486547 1.343604 13 H 4.763466 2.435036 5.613673 2.136554 3.486121 14 H 5.561178 3.717334 4.925871 2.141229 2.770886 15 H 6.003652 4.923939 3.720117 2.770528 2.140361 16 H 5.939302 5.614629 2.441501 3.486719 2.137290 17 S 4.347520 4.590914 3.647392 3.787537 3.462513 18 O 4.095980 3.822829 4.559428 3.509275 3.754302 19 O 4.569340 5.471712 3.600592 4.766790 4.199581 11 12 13 14 15 11 C 0.000000 12 C 2.941638 0.000000 13 H 1.080398 4.021976 0.000000 14 H 1.080116 2.699583 1.801130 0.000000 15 H 2.698419 1.080048 3.721898 2.079806 0.000000 16 H 4.021120 1.079540 5.101435 3.721701 1.799925 17 S 4.617715 4.077610 5.233111 5.037151 4.693074 18 O 4.105642 4.509778 4.461979 4.662455 4.916512 19 O 5.781967 4.830596 6.441701 6.228418 5.623637 16 17 18 19 16 H 0.000000 17 S 4.397302 0.000000 18 O 5.103468 1.407166 0.000000 19 O 4.908059 1.408344 2.622285 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3035962 0.7206987 0.7055763 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7471478242 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_IRC_PM6.chk" B after Tr= -0.000472 0.000010 0.000502 Rot= 1.000000 -0.000028 0.000023 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128024139104E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=1.46D-02 Max=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.46D-03 Max=9.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.73D-07 Max=8.60D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.20D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.62D-08 Max=4.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=7.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000205466 -0.000017297 0.000222359 2 6 -0.000208764 -0.000006891 0.000230315 3 6 -0.000092653 0.000005159 0.000085470 4 6 -0.000146079 -0.000000529 0.000140130 5 1 -0.000022136 -0.000002403 0.000022125 6 1 -0.000011863 -0.000000094 0.000010893 7 1 -0.000003451 0.000002465 0.000003258 8 1 -0.000022359 -0.000002121 0.000024095 9 6 -0.000101771 0.000009020 0.000100955 10 6 -0.000133248 0.000003569 0.000152152 11 6 -0.000083466 0.000017503 0.000079995 12 6 -0.000096642 0.000004574 0.000115962 13 1 -0.000005007 0.000002488 0.000004185 14 1 -0.000007771 0.000001552 0.000008246 15 1 -0.000000446 0.000000650 0.000006270 16 1 -0.000010747 -0.000000366 0.000012253 17 16 0.000742456 0.000012694 -0.000766096 18 8 0.000476277 -0.000071947 -0.000404360 19 8 -0.000066864 0.000041972 -0.000048208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766096 RMS 0.000182034 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 = 0.000000006 at pt 95 Maximum DWI gradient std dev = 0.015880813 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 11.52178 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.361433 -0.392363 1.939109 2 6 0 -0.165911 0.784624 1.549846 3 6 0 -1.187126 -1.659574 0.548412 4 6 0 -0.161666 -1.651003 1.421462 5 1 0 1.190713 -0.446984 2.644575 6 1 0 0.309803 -2.569457 1.767584 7 1 0 -1.584742 -2.592347 0.146222 8 1 0 0.213880 1.731708 1.934626 9 6 0 -1.826458 -0.418789 0.075455 10 6 0 -1.287137 0.865533 0.597455 11 6 0 -2.849535 -0.477473 -0.793326 12 6 0 -1.776405 2.062276 0.231804 13 1 0 -3.243913 -1.404795 -1.182915 14 1 0 -3.360738 0.392521 -1.178579 15 1 0 -2.596441 2.188170 -0.459697 16 1 0 -1.394970 3.000049 0.606639 17 16 0 1.691405 0.371723 -1.147577 18 8 0 1.141064 -0.734167 -1.821286 19 8 0 2.809205 0.637591 -0.333406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347188 0.000000 3 C 2.436780 2.831935 0.000000 4 C 1.458000 2.439012 1.346796 0.000000 5 H 1.090124 2.134412 3.393875 2.185084 0.000000 6 H 2.184451 3.394639 2.134260 1.088872 2.459676 7 H 3.441216 3.922649 1.090835 2.130144 4.306680 8 H 2.129194 1.090534 3.922398 3.441962 2.490969 9 C 2.874155 2.525757 1.473764 2.470145 3.962888 10 C 2.469842 1.473344 2.527563 2.877260 3.471763 11 C 4.217080 3.779575 2.441563 3.675201 5.305063 12 C 3.675662 2.441991 3.781489 4.220321 4.574017 13 H 4.875507 4.662149 2.700514 4.042727 5.935737 14 H 4.918392 4.219594 3.452272 4.601115 6.003081 15 H 4.600265 3.451910 4.219904 4.919973 5.560852 16 H 4.045847 2.703393 4.664620 4.880292 4.766652 17 S 3.446778 3.300940 3.910050 3.758357 3.911699 18 O 3.855544 3.921663 3.448524 3.612908 4.475361 19 O 3.495242 3.524141 4.693105 4.140446 3.558678 6 7 8 9 10 6 H 0.000000 7 H 2.493720 0.000000 8 H 4.305476 5.013071 0.000000 9 C 3.471640 2.188101 3.499162 0.000000 10 C 3.964667 3.499874 2.188913 1.487560 0.000000 11 C 4.573410 2.637261 4.659047 1.343470 2.485765 12 C 5.306961 4.659354 2.640097 2.486491 1.343606 13 H 4.763484 2.435104 5.613648 2.136558 3.486126 14 H 5.561121 3.717351 4.925786 2.141225 2.770895 15 H 6.003504 4.923821 3.720087 2.770469 2.140377 16 H 5.939145 5.614525 2.441442 3.486659 2.137257 17 S 4.365493 4.603560 3.678670 3.807371 3.487219 18 O 4.115735 3.841085 4.587710 3.535997 3.782262 19 O 4.576716 5.474423 3.616182 4.772052 4.206956 11 12 13 14 15 11 C 0.000000 12 C 2.941568 0.000000 13 H 1.080388 4.021889 0.000000 14 H 1.080110 2.699514 1.801114 0.000000 15 H 2.698336 1.080038 3.721782 2.079734 0.000000 16 H 4.021047 1.079542 5.101347 3.721619 1.799932 17 S 4.633224 4.097117 5.245439 5.052281 4.707259 18 O 4.128859 4.532869 4.481660 4.684946 4.935881 19 O 5.785866 4.834978 6.444629 6.232381 5.625057 16 17 18 19 16 H 0.000000 17 S 4.417135 0.000000 18 O 5.125491 1.407037 0.000000 19 O 4.913245 1.408204 2.622633 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2985859 0.7155925 0.7004236 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3478700161 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_IRC_PM6.chk" B after Tr= -0.000466 0.000022 0.000503 Rot= 1.000000 -0.000033 0.000024 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128912462490E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-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=1.46D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.42D-03 Max=9.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=4.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.69D-07 Max=8.57D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.16D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.58D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.95D-09 Max=8.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000195825 -0.000014336 0.000212103 2 6 -0.000202998 -0.000003903 0.000223814 3 6 -0.000074411 0.000008465 0.000069550 4 6 -0.000128789 0.000004426 0.000123751 5 1 -0.000021829 -0.000002271 0.000021068 6 1 -0.000009905 0.000000552 0.000009129 7 1 -0.000001074 0.000003594 0.000001779 8 1 -0.000022722 -0.000002593 0.000023608 9 6 -0.000091653 0.000011289 0.000092915 10 6 -0.000126144 0.000006155 0.000146108 11 6 -0.000078429 0.000018633 0.000076670 12 6 -0.000091799 0.000006860 0.000110937 13 1 -0.000004310 0.000002778 0.000003826 14 1 -0.000007797 0.000001379 0.000008568 15 1 0.000000495 0.000000741 0.000006227 16 1 -0.000010657 -0.000000341 0.000011826 17 16 0.000693572 -0.000001206 -0.000710863 18 8 0.000451122 -0.000076386 -0.000377673 19 8 -0.000076848 0.000036162 -0.000053343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000710863 RMS 0.000170444 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 = 0.000000007 at pt 17 Maximum DWI gradient std dev = 0.017169272 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 11.82500 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.352222 -0.392654 1.949242 2 6 0 -0.175499 0.784399 1.560847 3 6 0 -1.190538 -1.659080 0.551297 4 6 0 -0.167460 -1.650891 1.427120 5 1 0 1.179305 -0.447694 2.657190 6 1 0 0.304511 -2.569414 1.772399 7 1 0 -1.585738 -2.591536 0.146035 8 1 0 0.201925 1.731201 1.948562 9 6 0 -1.830689 -0.418217 0.079739 10 6 0 -1.293143 0.865797 0.604323 11 6 0 -2.853251 -0.476549 -0.789680 12 6 0 -1.780748 2.062734 0.237087 13 1 0 -3.246467 -1.403631 -1.180987 14 1 0 -3.365317 0.393528 -1.173582 15 1 0 -2.597942 2.189022 -0.457685 16 1 0 -1.400614 3.000297 0.613774 17 16 0 1.702252 0.371177 -1.161084 18 8 0 1.156927 -0.737072 -1.834756 19 8 0 2.809167 0.639672 -0.333245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347142 0.000000 3 C 2.436841 2.831975 0.000000 4 C 1.458026 2.438972 1.346782 0.000000 5 H 1.090086 2.134365 3.393877 2.185070 0.000000 6 H 2.184453 3.394588 2.134237 1.088880 2.459638 7 H 3.441268 3.922678 1.090823 2.130142 4.306672 8 H 2.129166 1.090507 3.922411 3.441932 2.490986 9 C 2.874160 2.525791 1.473737 2.470071 3.962851 10 C 2.469763 1.473326 2.527517 2.877130 3.471674 11 C 4.217083 3.779593 2.441560 3.675153 5.305022 12 C 3.675590 2.441988 3.781399 4.220176 4.573955 13 H 4.875548 4.662185 2.700538 4.042727 5.935729 14 H 4.918354 4.219576 3.452255 4.601042 6.003004 15 H 4.600197 3.451907 4.219801 4.919823 5.560783 16 H 4.045741 2.703342 4.664529 4.880138 4.766568 17 S 3.475650 3.332509 3.927140 3.779336 3.939955 18 O 3.883917 3.952259 3.471878 3.637155 4.501313 19 O 3.508849 3.537904 4.697267 4.147996 3.575124 6 7 8 9 10 6 H 0.000000 7 H 2.493710 0.000000 8 H 4.305444 5.013073 0.000000 9 C 3.471574 2.188084 3.499146 0.000000 10 C 3.964540 3.499828 2.188865 1.487561 0.000000 11 C 4.573379 2.637294 4.658995 1.343475 2.485775 12 C 5.306815 4.659244 2.640086 2.486438 1.343607 13 H 4.763505 2.435185 5.613613 2.136562 3.486131 14 H 5.561067 3.717377 4.925684 2.141220 2.770901 15 H 6.003351 4.923695 3.720064 2.770414 2.140393 16 H 5.938985 5.614414 2.441392 3.486602 2.137225 17 S 4.382474 4.614879 3.710868 3.826808 3.511937 18 O 4.134689 3.858080 4.617130 3.562697 3.810661 19 O 4.583150 5.475911 3.632601 4.776814 4.214156 11 12 13 14 15 11 C 0.000000 12 C 2.941509 0.000000 13 H 1.080380 4.021810 0.000000 14 H 1.080104 2.699462 1.801099 0.000000 15 H 2.698272 1.080029 3.721680 2.079705 0.000000 16 H 4.020982 1.079545 5.101266 3.721551 1.799940 17 S 4.648568 4.116739 5.257391 5.067634 4.721334 18 O 4.152298 4.556466 4.501287 4.708088 4.955541 19 O 5.789409 4.839184 6.447050 6.236265 5.626082 16 17 18 19 16 H 0.000000 17 S 4.437361 0.000000 18 O 5.148227 1.406922 0.000000 19 O 4.918502 1.408073 2.622948 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2936832 0.7105886 0.6953357 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9549329451 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_IRC_PM6.chk" B after Tr= -0.000462 0.000034 0.000504 Rot= 1.000000 -0.000038 0.000025 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129745750939E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-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=1.46D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=9.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=4.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.66D-07 Max=8.54D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.11D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.53D-08 Max=4.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.13D-09 Max=9.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000185774 -0.000011880 0.000200805 2 6 -0.000196088 -0.000001359 0.000215772 3 6 -0.000058427 0.000011468 0.000055609 4 6 -0.000112853 0.000009045 0.000108654 5 1 -0.000021419 -0.000002196 0.000019821 6 1 -0.000008157 0.000001238 0.000007546 7 1 0.000001006 0.000004805 0.000000656 8 1 -0.000022890 -0.000003184 0.000022814 9 6 -0.000082402 0.000013172 0.000085433 10 6 -0.000119006 0.000008360 0.000139718 11 6 -0.000073791 0.000019574 0.000073409 12 6 -0.000087200 0.000008885 0.000106017 13 1 -0.000003707 0.000003072 0.000003533 14 1 -0.000007709 0.000001106 0.000008830 15 1 0.000001313 0.000000824 0.000006267 16 1 -0.000010529 -0.000000353 0.000011346 17 16 0.000643798 -0.000014839 -0.000654834 18 8 0.000428596 -0.000079044 -0.000353413 19 8 -0.000084761 0.000031306 -0.000057982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000654834 RMS 0.000159043 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 9 Maximum DWI gradient std dev = 0.018507182 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 12.12821 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.342947 -0.392806 1.959487 2 6 0 -0.185347 0.784293 1.572157 3 6 0 -1.193429 -1.658409 0.553686 4 6 0 -0.172857 -1.650602 1.432411 5 1 0 1.167664 -0.448271 2.670101 6 1 0 0.299864 -2.569165 1.776583 7 1 0 -1.585850 -2.590516 0.144965 8 1 0 0.189379 1.730790 1.963153 9 6 0 -1.834774 -0.417509 0.083925 10 6 0 -1.299213 0.866191 0.611304 11 6 0 -2.856977 -0.475521 -0.785942 12 6 0 -1.785149 2.063321 0.242484 13 1 0 -3.248879 -1.402356 -1.179124 14 1 0 -3.370210 0.394604 -1.168157 15 1 0 -2.599335 2.190008 -0.455722 16 1 0 -1.406469 3.000668 0.621178 17 16 0 1.712898 0.370356 -1.174417 18 8 0 1.173015 -0.740308 -1.848284 19 8 0 2.808822 0.641732 -0.333209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347101 0.000000 3 C 2.436899 2.832015 0.000000 4 C 1.458051 2.438935 1.346769 0.000000 5 H 1.090049 2.134323 3.393878 2.185056 0.000000 6 H 2.184456 3.394540 2.134217 1.088888 2.459601 7 H 3.441319 3.922706 1.090812 2.130142 4.306665 8 H 2.129145 1.090483 3.922426 3.441906 2.491009 9 C 2.874163 2.525822 1.473713 2.470001 3.962813 10 C 2.469689 1.473310 2.527472 2.877003 3.471590 11 C 4.217077 3.779600 2.441561 3.675107 5.304971 12 C 3.675521 2.441989 3.781303 4.220029 4.573896 13 H 4.875580 4.662211 2.700567 4.042728 5.935710 14 H 4.918304 4.219542 3.452243 4.600967 6.002913 15 H 4.600129 3.451908 4.219690 4.919668 5.560716 16 H 4.045638 2.703297 4.664433 4.879981 4.766489 17 S 3.504360 3.364276 3.943218 3.799460 3.968343 18 O 3.912658 3.983588 3.494628 3.661006 4.527815 19 O 3.522395 3.551872 4.700558 4.154831 3.591849 6 7 8 9 10 6 H 0.000000 7 H 2.493703 0.000000 8 H 4.305419 5.013076 0.000000 9 C 3.471512 2.188070 3.499126 0.000000 10 C 3.964417 3.499780 2.188820 1.487562 0.000000 11 C 4.573350 2.637339 4.658929 1.343478 2.485783 12 C 5.306663 4.659123 2.640083 2.486387 1.343608 13 H 4.763531 2.435282 5.613566 2.136564 3.486135 14 H 5.561014 3.717415 4.925563 2.141215 2.770903 15 H 6.003189 4.923554 3.720049 2.770364 2.140409 16 H 5.938819 5.614294 2.441355 3.486548 2.137192 17 S 4.398392 4.624854 3.743827 3.845794 3.536589 18 O 4.152923 3.873971 4.647678 3.589488 3.839573 19 O 4.588676 5.476241 3.649768 4.781106 4.221189 11 12 13 14 15 11 C 0.000000 12 C 2.941461 0.000000 13 H 1.080371 4.021740 0.000000 14 H 1.080099 2.699434 1.801086 0.000000 15 H 2.698235 1.080019 3.721599 2.079732 0.000000 16 H 4.020927 1.079549 5.101194 3.721501 1.799948 17 S 4.663709 4.136432 5.268943 5.083170 4.735294 18 O 4.176065 4.580653 4.520976 4.731965 4.975601 19 O 5.792625 4.843233 6.449000 6.240084 5.626751 16 17 18 19 16 H 0.000000 17 S 4.457931 0.000000 18 O 5.171738 1.406821 0.000000 19 O 4.923830 1.407950 2.623233 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2889036 0.7056833 0.6903144 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5682465229 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_IRC_PM6.chk" B after Tr= -0.000457 0.000047 0.000504 Rot= 1.000000 -0.000043 0.000025 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130525456049E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-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=1.46D-02 Max=1.97D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.34D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=4.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.63D-07 Max=8.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.49D-08 Max=4.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.34D-09 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000175287 -0.000009858 0.000188517 2 6 -0.000188091 0.000000767 0.000206328 3 6 -0.000044559 0.000014181 0.000043449 4 6 -0.000098145 0.000013313 0.000094696 5 1 -0.000020891 -0.000002166 0.000018411 6 1 -0.000006603 0.000001950 0.000006122 7 1 0.000002797 0.000006062 -0.000000155 8 1 -0.000022861 -0.000003866 0.000021745 9 6 -0.000073966 0.000014696 0.000078436 10 6 -0.000111856 0.000010191 0.000132988 11 6 -0.000069499 0.000020327 0.000070175 12 6 -0.000082829 0.000010667 0.000101176 13 1 -0.000003192 0.000003364 0.000003293 14 1 -0.000007516 0.000000747 0.000009033 15 1 0.000001993 0.000000901 0.000006369 16 1 -0.000010368 -0.000000396 0.000010822 17 16 0.000593088 -0.000028129 -0.000598502 18 8 0.000408340 -0.000079982 -0.000330865 19 8 -0.000090556 0.000027231 -0.000062036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598502 RMS 0.000147802 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 = 0.000000009 at pt 17 Maximum DWI gradient std dev = 0.019901462 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 12.43143 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.333638 -0.392821 1.969795 2 6 0 -0.195423 0.784305 1.583725 3 6 0 -1.195826 -1.657555 0.555600 4 6 0 -0.177858 -1.650134 1.437328 5 1 0 1.155841 -0.448721 2.683227 6 1 0 0.295851 -2.568705 1.780143 7 1 0 -1.585132 -2.589279 0.143071 8 1 0 0.176294 1.730469 1.978318 9 6 0 -1.838726 -0.416663 0.088019 10 6 0 -1.305346 0.866717 0.618385 11 6 0 -2.860729 -0.474387 -0.782106 12 6 0 -1.789624 2.064038 0.248007 13 1 0 -3.251175 -1.400969 -1.177305 14 1 0 -3.375421 0.395750 -1.162313 15 1 0 -2.600663 2.191131 -0.453763 16 1 0 -1.412535 3.001161 0.628849 17 16 0 1.723298 0.369244 -1.187510 18 8 0 1.189411 -0.743870 -1.861928 19 8 0 2.808184 0.643790 -0.333314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347064 0.000000 3 C 2.436957 2.832053 0.000000 4 C 1.458076 2.438900 1.346758 0.000000 5 H 1.090013 2.134285 3.393879 2.185043 0.000000 6 H 2.184460 3.394496 2.134198 1.088896 2.459568 7 H 3.441370 3.922734 1.090802 2.130145 4.306660 8 H 2.129130 1.090461 3.922441 3.441885 2.491040 9 C 2.874163 2.525848 1.473691 2.469933 3.962772 10 C 2.469618 1.473297 2.527427 2.876880 3.471511 11 C 4.217060 3.779593 2.441566 3.675060 5.304906 12 C 3.675452 2.441994 3.781198 4.219875 4.573840 13 H 4.875601 4.662224 2.700603 4.042730 5.935678 14 H 4.918238 4.219489 3.452234 4.600890 6.002803 15 H 4.600061 3.451912 4.219569 4.919505 5.560652 16 H 4.045537 2.703258 4.664329 4.879817 4.766415 17 S 3.532772 3.396102 3.958236 3.818646 3.996708 18 O 3.941788 4.015671 3.516905 3.684540 4.554852 19 O 3.535853 3.566011 4.703026 4.160975 3.608786 6 7 8 9 10 6 H 0.000000 7 H 2.493698 0.000000 8 H 4.305400 5.013081 0.000000 9 C 3.471453 2.188058 3.499102 0.000000 10 C 3.964296 3.499730 2.188777 1.487564 0.000000 11 C 4.573324 2.637397 4.658846 1.343481 2.485790 12 C 5.306501 4.658990 2.640090 2.486340 1.343607 13 H 4.763560 2.435399 5.613502 2.136566 3.486138 14 H 5.560961 3.717467 4.925416 2.141209 2.770904 15 H 6.003014 4.923396 3.720043 2.770319 2.140425 16 H 5.938642 5.614160 2.441332 3.486497 2.137159 17 S 4.413175 4.633467 3.777383 3.864278 3.561099 18 O 4.170511 3.888914 4.679343 3.616487 3.869078 19 O 4.593326 5.475482 3.667609 4.784961 4.228068 11 12 13 14 15 11 C 0.000000 12 C 2.941429 0.000000 13 H 1.080363 4.021682 0.000000 14 H 1.080095 2.699434 1.801073 0.000000 15 H 2.698228 1.080009 3.721541 2.079829 0.000000 16 H 4.020883 1.079554 5.101132 3.721472 1.799957 17 S 4.678608 4.156159 5.280070 5.098851 4.749136 18 O 4.200271 4.605521 4.540847 4.756668 4.996181 19 O 5.795542 4.847151 6.450519 6.243856 5.627112 16 17 18 19 16 H 0.000000 17 S 4.478794 0.000000 18 O 5.196090 1.406733 0.000000 19 O 4.929242 1.407836 2.623487 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2842636 0.7008724 0.6853616 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1877152787 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_IRC_PM6.chk" B after Tr= -0.000453 0.000059 0.000504 Rot= 1.000000 -0.000047 0.000025 -0.000005 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131252784136E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=1.46D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=9.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.85D-06 Max=4.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.60D-07 Max=8.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.03D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.45D-08 Max=4.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.55D-09 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000164402 -0.000008204 0.000175365 2 6 -0.000179132 0.000002499 0.000195701 3 6 -0.000032660 0.000016623 0.000032872 4 6 -0.000084566 0.000017221 0.000081778 5 1 -0.000020236 -0.000002171 0.000016866 6 1 -0.000005225 0.000002681 0.000004839 7 1 0.000004303 0.000007329 -0.000000696 8 1 -0.000022643 -0.000004614 0.000020447 9 6 -0.000066295 0.000015879 0.000071874 10 6 -0.000104740 0.000011663 0.000125968 11 6 -0.000065506 0.000020900 0.000066939 12 6 -0.000078688 0.000012215 0.000096414 13 1 -0.000002756 0.000003648 0.000003098 14 1 -0.000007225 0.000000313 0.000009178 15 1 0.000002531 0.000000974 0.000006504 16 1 -0.000010173 -0.000000465 0.000010262 17 16 0.000541617 -0.000041077 -0.000542592 18 8 0.000390052 -0.000079197 -0.000309397 19 8 -0.000094257 0.000023782 -0.000065421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542592 RMS 0.000136751 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 = 0.000000009 at pt 21 Maximum DWI gradient std dev = 0.021366991 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 12.73464 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.324327 -0.392700 1.980113 2 6 0 -0.205695 0.784431 1.595498 3 6 0 -1.197753 -1.656511 0.557059 4 6 0 -0.182466 -1.649481 1.441860 5 1 0 1.143892 -0.449047 2.696485 6 1 0 0.292466 -2.568027 1.783075 7 1 0 -1.583640 -2.587813 0.140407 8 1 0 0.162725 1.730233 1.993977 9 6 0 -1.842560 -0.415675 0.092027 10 6 0 -1.311544 0.867376 0.625557 11 6 0 -2.864522 -0.473145 -0.778165 12 6 0 -1.794189 2.064887 0.253671 13 1 0 -3.253383 -1.399467 -1.175513 14 1 0 -3.380954 0.396965 -1.156056 15 1 0 -2.601966 2.192397 -0.451761 16 1 0 -1.418819 3.001780 0.636790 17 16 0 1.733406 0.367824 -1.200297 18 8 0 1.206202 -0.747756 -1.875741 19 8 0 2.807273 0.645862 -0.333576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347030 0.000000 3 C 2.437012 2.832091 0.000000 4 C 1.458099 2.438868 1.346748 0.000000 5 H 1.089978 2.134251 3.393880 2.185029 0.000000 6 H 2.184465 3.394455 2.134181 1.088905 2.459537 7 H 3.441420 3.922761 1.090793 2.130149 4.306656 8 H 2.129121 1.090441 3.922458 3.441869 2.491078 9 C 2.874160 2.525868 1.473671 2.469866 3.962728 10 C 2.469552 1.473285 2.527380 2.876759 3.471437 11 C 4.217028 3.779569 2.441577 3.675011 5.304825 12 C 3.675384 2.442003 3.781083 4.219713 4.573787 13 H 4.875609 4.662222 2.700646 4.042732 5.935629 14 H 4.918153 4.219414 3.452230 4.600808 6.002670 15 H 4.599992 3.451920 4.219434 4.919330 5.560588 16 H 4.045438 2.703225 4.664215 4.879645 4.766344 17 S 3.560745 3.427848 3.972144 3.836806 4.024887 18 O 3.971319 4.048524 3.538835 3.707827 4.582397 19 O 3.549195 3.580294 4.704720 4.166451 3.625869 6 7 8 9 10 6 H 0.000000 7 H 2.493696 0.000000 8 H 4.305387 5.013086 0.000000 9 C 3.471397 2.188050 3.499073 0.000000 10 C 3.964176 3.499677 2.188736 1.487567 0.000000 11 C 4.573298 2.637471 4.658743 1.343482 2.485795 12 C 5.306326 4.658839 2.640108 2.486294 1.343606 13 H 4.763593 2.435540 5.613420 2.136568 3.486140 14 H 5.560907 3.717533 4.925239 2.141203 2.770901 15 H 6.002822 4.923216 3.720047 2.770279 2.140440 16 H 5.938452 5.614010 2.441326 3.486448 2.137127 17 S 4.426742 4.640697 3.811376 3.882204 3.585389 18 O 4.187509 3.903060 4.712111 3.643808 3.899255 19 O 4.597124 5.473703 3.686055 4.788418 4.234815 11 12 13 14 15 11 C 0.000000 12 C 2.941413 0.000000 13 H 1.080356 4.021637 0.000000 14 H 1.080090 2.699467 1.801061 0.000000 15 H 2.698257 1.079999 3.721511 2.080007 0.000000 16 H 4.020853 1.079560 5.101082 3.721469 1.799967 17 S 4.693226 4.175880 5.290746 5.114634 4.762858 18 O 4.225030 4.631166 4.561024 4.782293 5.017405 19 O 5.798198 4.850973 6.451649 6.247605 5.627220 16 17 18 19 16 H 0.000000 17 S 4.499904 0.000000 18 O 5.221356 1.406658 0.000000 19 O 4.934756 1.407729 2.623713 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2797805 0.6961516 0.6804793 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.8132758148 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_IRC_PM6.chk" B after Tr= -0.000449 0.000072 0.000503 Rot= 1.000000 -0.000051 0.000024 -0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131928950785E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-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=1.46D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=4.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.57D-07 Max=8.42D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.00D-07 Max=2.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.41D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.75D-09 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000153223 -0.000006855 0.000161545 2 6 -0.000169375 0.000003858 0.000184150 3 6 -0.000022588 0.000018806 0.000023695 4 6 -0.000072025 0.000020767 0.000069834 5 1 -0.000019458 -0.000002203 0.000015229 6 1 -0.000004015 0.000003424 0.000003686 7 1 0.000005541 0.000008578 -0.000001013 8 1 -0.000022250 -0.000005409 0.000018967 9 6 -0.000059340 0.000016740 0.000065709 10 6 -0.000097707 0.000012785 0.000118731 11 6 -0.000061772 0.000021300 0.000063697 12 6 -0.000074785 0.000013554 0.000091734 13 1 -0.000002389 0.000003920 0.000002937 14 1 -0.000006843 -0.000000186 0.000009268 15 1 0.000002924 0.000001044 0.000006657 16 1 -0.000009948 -0.000000558 0.000009673 17 16 0.000489725 -0.000053761 -0.000488017 18 8 0.000373461 -0.000076650 -0.000288452 19 8 -0.000095933 0.000020845 -0.000068030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489725 RMS 0.000125960 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 23 Maximum DWI gradient std dev = 0.022923941 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 13.03786 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.315051 -0.392443 1.990383 2 6 0 -0.216131 0.784671 1.607427 3 6 0 -1.199236 -1.655271 0.558078 4 6 0 -0.186677 -1.648639 1.445991 5 1 0 1.131880 -0.449253 2.709787 6 1 0 0.289706 -2.567124 1.785369 7 1 0 -1.581425 -2.586107 0.137025 8 1 0 0.148725 1.730077 2.010055 9 6 0 -1.846292 -0.414541 0.095954 10 6 0 -1.317807 0.868171 0.632811 11 6 0 -2.868372 -0.471793 -0.774115 12 6 0 -1.798864 2.065873 0.259492 13 1 0 -3.255528 -1.397844 -1.173731 14 1 0 -3.386813 0.398249 -1.149392 15 1 0 -2.603292 2.193810 -0.449666 16 1 0 -1.425331 3.002524 0.645005 17 16 0 1.743172 0.366082 -1.212717 18 8 0 1.223467 -0.751968 -1.889758 19 8 0 2.806111 0.647959 -0.334008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346999 0.000000 3 C 2.437067 2.832127 0.000000 4 C 1.458122 2.438837 1.346739 0.000000 5 H 1.089944 2.134221 3.393881 2.185017 0.000000 6 H 2.184471 3.394417 2.134167 1.088915 2.459509 7 H 3.441470 3.922786 1.090784 2.130155 4.306654 8 H 2.129118 1.090423 3.922476 3.441857 2.491123 9 C 2.874152 2.525883 1.473652 2.469801 3.962680 10 C 2.469488 1.473275 2.527331 2.876638 3.471368 11 C 4.216980 3.779527 2.441593 3.674959 5.304723 12 C 3.675314 2.442018 3.780954 4.219540 4.573736 13 H 4.875601 4.662204 2.700698 4.042733 5.935561 14 H 4.918046 4.219312 3.452230 4.600721 6.002508 15 H 4.599920 3.451933 4.219283 4.919141 5.560524 16 H 4.045340 2.703201 4.664089 4.879463 4.766279 17 S 3.588139 3.459378 3.984890 3.853848 4.052713 18 O 4.001246 4.082156 3.560526 3.730917 4.610405 19 O 3.562388 3.594691 4.705686 4.171275 3.643022 6 7 8 9 10 6 H 0.000000 7 H 2.493698 0.000000 8 H 4.305380 5.013093 0.000000 9 C 3.471343 2.188044 3.499037 0.000000 10 C 3.964056 3.499619 2.188698 1.487569 0.000000 11 C 4.573273 2.637562 4.658616 1.343482 2.485799 12 C 5.306137 4.658668 2.640139 2.486251 1.343604 13 H 4.763631 2.435707 5.613317 2.136570 3.486141 14 H 5.560850 3.717617 4.925028 2.141196 2.770895 15 H 6.002609 4.923009 3.720064 2.770243 2.140455 16 H 5.938246 5.613841 2.441339 3.486402 2.137095 17 S 4.439007 4.646522 3.845648 3.899518 3.609385 18 O 4.203958 3.916545 4.745962 3.671556 3.930175 19 O 4.600088 5.470970 3.705039 4.791515 4.241453 11 12 13 14 15 11 C 0.000000 12 C 2.941417 0.000000 13 H 1.080349 4.021608 0.000000 14 H 1.080087 2.699538 1.801049 0.000000 15 H 2.698327 1.079990 3.721513 2.080279 0.000000 16 H 4.020839 1.079567 5.101045 3.721495 1.799977 17 S 4.707520 4.195558 5.300939 5.130477 4.776462 18 O 4.250447 4.657680 4.581620 4.808931 5.039400 19 O 5.800628 4.854741 6.452434 6.251361 5.627137 16 17 18 19 16 H 0.000000 17 S 4.521214 0.000000 18 O 5.247605 1.406596 0.000000 19 O 4.940399 1.407630 2.623912 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2754729 0.6915174 0.6756702 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4449471247 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_IRC_PM6.chk" B after Tr= -0.000446 0.000084 0.000502 Rot= 1.000000 -0.000055 0.000023 -0.000008 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132555367167E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-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=1.46D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.37D-03 Max=8.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.54D-07 Max=8.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.37D-08 Max=4.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.93D-09 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000141884 -0.000005753 0.000147277 2 6 -0.000158994 0.000004856 0.000171972 3 6 -0.000014192 0.000020749 0.000015739 4 6 -0.000060474 0.000023951 0.000058845 5 1 -0.000018566 -0.000002249 0.000013544 6 1 -0.000002958 0.000004174 0.000002646 7 1 0.000006524 0.000009789 -0.000001147 8 1 -0.000021708 -0.000006232 0.000017357 9 6 -0.000053050 0.000017294 0.000059915 10 6 -0.000090847 0.000013576 0.000111375 11 6 -0.000058266 0.000021542 0.000060442 12 6 -0.000071115 0.000014680 0.000087150 13 1 -0.000002078 0.000004180 0.000002799 14 1 -0.000006386 -0.000000745 0.000009318 15 1 0.000003179 0.000001114 0.000006799 16 1 -0.000009708 -0.000000670 0.000009076 17 16 0.000437952 -0.000066288 -0.000435782 18 8 0.000358320 -0.000072253 -0.000267530 19 8 -0.000095749 0.000018285 -0.000069794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000437952 RMS 0.000115531 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 23 Maximum DWI gradient std dev = 0.024623397 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 13.34107 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.305847 -0.392048 2.000547 2 6 0 -0.226699 0.785024 1.619460 3 6 0 -1.200294 -1.653824 0.558668 4 6 0 -0.190485 -1.647599 1.449698 5 1 0 1.119868 -0.449341 2.723040 6 1 0 0.287576 -2.565987 1.787007 7 1 0 -1.578537 -2.584148 0.132967 8 1 0 0.134345 1.729996 2.026477 9 6 0 -1.849934 -0.413256 0.099802 10 6 0 -1.324137 0.869103 0.640136 11 6 0 -2.872294 -0.470326 -0.769950 12 6 0 -1.803672 2.066996 0.265485 13 1 0 -3.257635 -1.396097 -1.171945 14 1 0 -3.393006 0.399602 -1.142325 15 1 0 -2.604691 2.195375 -0.447428 16 1 0 -1.432083 3.003397 0.653502 17 16 0 1.752550 0.364001 -1.224710 18 8 0 1.241280 -0.756507 -1.904000 19 8 0 2.804721 0.650092 -0.334625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346972 0.000000 3 C 2.437120 2.832162 0.000000 4 C 1.458145 2.438808 1.346732 0.000000 5 H 1.089912 2.134195 3.393882 2.185005 0.000000 6 H 2.184478 3.394382 2.134154 1.088925 2.459484 7 H 3.441520 3.922811 1.090776 2.130163 4.306654 8 H 2.129121 1.090407 3.922494 3.441850 2.491177 9 C 2.874139 2.525891 1.473636 2.469736 3.962626 10 C 2.469427 1.473267 2.527279 2.876517 3.471303 11 C 4.216913 3.779464 2.441614 3.674902 5.304599 12 C 3.675243 2.442037 3.780810 4.219354 4.573687 13 H 4.875574 4.662167 2.700759 4.042731 5.935469 14 H 4.917913 4.219182 3.452235 4.600626 6.002314 15 H 4.599845 3.451950 4.219111 4.918935 5.560461 16 H 4.045242 2.703184 4.663950 4.879268 4.766218 17 S 3.614810 3.490557 3.996417 3.869674 4.080017 18 O 4.031545 4.116558 3.582066 3.753836 4.638814 19 O 3.575396 3.609177 4.705969 4.175458 3.660163 6 7 8 9 10 6 H 0.000000 7 H 2.493704 0.000000 8 H 4.305380 5.013101 0.000000 9 C 3.471292 2.188042 3.498995 0.000000 10 C 3.963935 3.499555 2.188663 1.487572 0.000000 11 C 4.573249 2.637671 4.658465 1.343482 2.485800 12 C 5.305929 4.658475 2.640184 2.486210 1.343601 13 H 4.763671 2.435904 5.613189 2.136572 3.486142 14 H 5.560791 3.717719 4.924780 2.141188 2.770887 15 H 6.002373 4.922772 3.720094 2.770212 2.140469 16 H 5.938022 5.613650 2.441374 3.486359 2.137063 17 S 4.449879 4.650916 3.880045 3.916166 3.633013 18 O 4.219870 3.929488 4.780863 3.699817 3.961894 19 O 4.602228 5.467349 3.724500 4.794293 4.248010 11 12 13 14 15 11 C 0.000000 12 C 2.941442 0.000000 13 H 1.080343 4.021595 0.000000 14 H 1.080083 2.699650 1.801039 0.000000 15 H 2.698443 1.079980 3.721550 2.080654 0.000000 16 H 4.020842 1.079575 5.101024 3.721553 1.799987 17 S 4.721450 4.215162 5.310621 5.146339 4.789953 18 O 4.276617 4.685143 4.602740 4.836666 5.062282 19 O 5.802873 4.858501 6.452918 6.255153 5.626931 16 17 18 19 16 H 0.000000 17 S 4.542684 0.000000 18 O 5.274900 1.406546 0.000000 19 O 4.946205 1.407537 2.624082 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2713606 0.6869674 0.6709376 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.0828640854 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_IRC_PM6.chk" B after Tr= -0.000442 0.000097 0.000499 Rot= 1.000000 -0.000060 0.000022 -0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133133750314E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-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=1.46D-02 Max=1.92D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=8.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=3.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=8.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.94D-07 Max=2.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.34D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130551 -0.000004831 0.000132822 2 6 -0.000148212 0.000005502 0.000159461 3 6 -0.000007319 0.000022466 0.000008852 4 6 -0.000049859 0.000026774 0.000048765 5 1 -0.000017572 -0.000002307 0.000011850 6 1 -0.000002053 0.000004931 0.000001715 7 1 0.000007271 0.000010938 -0.000001133 8 1 -0.000021032 -0.000007077 0.000015661 9 6 -0.000047392 0.000017563 0.000054475 10 6 -0.000084204 0.000014050 0.000103992 11 6 -0.000054958 0.000021633 0.000057192 12 6 -0.000067706 0.000015616 0.000082703 13 1 -0.000001823 0.000004426 0.000002682 14 1 -0.000005850 -0.000001354 0.000009323 15 1 0.000003296 0.000001184 0.000006926 16 1 -0.000009446 -0.000000803 0.000008467 17 16 0.000386933 -0.000078817 -0.000386821 18 8 0.000344395 -0.000065946 -0.000246261 19 8 -0.000093917 0.000016052 -0.000070672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386933 RMS 0.000105582 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 = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.026549661 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 13.64427 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.296756 -0.391516 2.010544 2 6 0 -0.237367 0.785488 1.631546 3 6 0 -1.200948 -1.652164 0.558837 4 6 0 -0.193881 -1.646356 1.452956 5 1 0 1.107927 -0.449312 2.736149 6 1 0 0.286083 -2.564607 1.787965 7 1 0 -1.575027 -2.581925 0.128273 8 1 0 0.119639 1.729984 2.043167 9 6 0 -1.853503 -0.411815 0.103572 10 6 0 -1.330539 0.870176 0.647523 11 6 0 -2.876301 -0.468743 -0.765670 12 6 0 -1.808639 2.068260 0.271669 13 1 0 -3.259728 -1.394223 -1.170145 14 1 0 -3.399538 0.401024 -1.134862 15 1 0 -2.606217 2.197096 -0.444995 16 1 0 -1.439093 3.004397 0.662290 17 16 0 1.761495 0.361568 -1.236222 18 8 0 1.259702 -0.761377 -1.918471 19 8 0 2.803127 0.652270 -0.335435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346947 0.000000 3 C 2.437172 2.832197 0.000000 4 C 1.458168 2.438780 1.346725 0.000000 5 H 1.089881 2.134173 3.393883 2.184995 0.000000 6 H 2.184486 3.394348 2.134144 1.088936 2.459461 7 H 3.441571 3.922834 1.090768 2.130173 4.306657 8 H 2.129130 1.090394 3.922513 3.441847 2.491238 9 C 2.874121 2.525893 1.473621 2.469671 3.962566 10 C 2.469368 1.473260 2.527223 2.876394 3.471241 11 C 4.216826 3.779380 2.441641 3.674840 5.304449 12 C 3.675170 2.442061 3.780649 4.219153 4.573640 13 H 4.875529 4.662110 2.700830 4.042727 5.935351 14 H 4.917752 4.219022 3.452244 4.600522 6.002085 15 H 4.599765 3.451972 4.218917 4.918710 5.560397 16 H 4.045144 2.703176 4.663794 4.879059 4.766163 17 S 3.640616 3.521257 4.006673 3.884190 4.106630 18 O 4.062169 4.151701 3.603520 3.776587 4.667537 19 O 3.588175 3.623723 4.705609 4.179005 3.677203 6 7 8 9 10 6 H 0.000000 7 H 2.493714 0.000000 8 H 4.305385 5.013110 0.000000 9 C 3.471242 2.188044 3.498946 0.000000 10 C 3.963812 3.499485 2.188631 1.487574 0.000000 11 C 4.573223 2.637799 4.658285 1.343480 2.485800 12 C 5.305701 4.658257 2.640245 2.486171 1.343597 13 H 4.763716 2.436133 5.613035 2.136573 3.486142 14 H 5.560727 3.717840 4.924490 2.141179 2.770876 15 H 6.002110 4.922502 3.720139 2.770184 2.140483 16 H 5.937776 5.613435 2.441434 3.486318 2.137032 17 S 4.459266 4.653856 3.914415 3.932096 3.656207 18 O 4.235238 3.941984 4.816762 3.728658 3.994451 19 O 4.603546 5.462900 3.744373 4.796792 4.254513 11 12 13 14 15 11 C 0.000000 12 C 2.941490 0.000000 13 H 1.080337 4.021601 0.000000 14 H 1.080081 2.699808 1.801028 0.000000 15 H 2.698606 1.079971 3.721624 2.081141 0.000000 16 H 4.020863 1.079584 5.101018 3.721646 1.799998 17 S 4.734975 4.234665 5.319760 5.162179 4.803344 18 O 4.303616 4.713627 4.624471 4.865566 5.086160 19 O 5.804970 4.862303 6.453145 6.259014 5.626677 16 17 18 19 16 H 0.000000 17 S 4.564281 0.000000 18 O 5.303290 1.406508 0.000000 19 O 4.952211 1.407452 2.624226 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2674642 0.6825001 0.6662857 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.7272825830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_IRC_PM6.chk" B after Tr= -0.000440 0.000111 0.000496 Rot= 1.000000 -0.000064 0.000020 -0.000011 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133666158544E-01 A.U. after 14 cycles NFock= 13 Conv=0.18D-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=1.46D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=8.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=3.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.46D-07 Max=8.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.92D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.38D-08 Max=4.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119388 -0.000004038 0.000118420 2 6 -0.000137194 0.000005808 0.000146897 3 6 -0.000001832 0.000023969 0.000002888 4 6 -0.000040170 0.000029238 0.000039619 5 1 -0.000016494 -0.000002368 0.000010193 6 1 -0.000001287 0.000005695 0.000000879 7 1 0.000007808 0.000012012 -0.000001020 8 1 -0.000020250 -0.000007924 0.000013926 9 6 -0.000042321 0.000017563 0.000049380 10 6 -0.000077866 0.000014225 0.000096683 11 6 -0.000051827 0.000021590 0.000053959 12 6 -0.000064552 0.000016357 0.000078418 13 1 -0.000001607 0.000004658 0.000002577 14 1 -0.000005253 -0.000002014 0.000009300 15 1 0.000003284 0.000001258 0.000007004 16 1 -0.000009183 -0.000000954 0.000007876 17 16 0.000337413 -0.000091444 -0.000342000 18 8 0.000331430 -0.000057687 -0.000224347 19 8 -0.000090712 0.000014057 -0.000070653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342000 RMS 0.000096236 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 = 0.000000011 at pt 7 Maximum DWI gradient std dev = 0.028858620 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 13.94747 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.287823 -0.390843 2.020309 2 6 0 -0.248101 0.786062 1.643634 3 6 0 -1.201218 -1.650281 0.558587 4 6 0 -0.196854 -1.644903 1.455736 5 1 0 1.096129 -0.449168 2.749016 6 1 0 0.285237 -2.562973 1.788215 7 1 0 -1.570938 -2.579426 0.122976 8 1 0 0.104661 1.730036 2.060053 9 6 0 -1.857010 -0.410216 0.107263 10 6 0 -1.337015 0.871389 0.654963 11 6 0 -2.880408 -0.467043 -0.761274 12 6 0 -1.813792 2.069666 0.278064 13 1 0 -3.261826 -1.392217 -1.168324 14 1 0 -3.406414 0.402513 -1.127009 15 1 0 -2.607927 2.198976 -0.442315 16 1 0 -1.446382 3.005526 0.671384 17 16 0 1.769969 0.358771 -1.247208 18 8 0 1.278776 -0.766576 -1.933149 19 8 0 2.801356 0.654499 -0.336446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346924 0.000000 3 C 2.437223 2.832230 0.000000 4 C 1.458190 2.438754 1.346718 0.000000 5 H 1.089851 2.134155 3.393885 2.184985 0.000000 6 H 2.184495 3.394317 2.134136 1.088948 2.459442 7 H 3.441621 3.922857 1.090761 2.130185 4.306661 8 H 2.129145 1.090382 3.922533 3.441849 2.491306 9 C 2.874096 2.525887 1.473607 2.469605 3.962500 10 C 2.469311 1.473256 2.527162 2.876270 3.471184 11 C 4.216716 3.779271 2.441673 3.674772 5.304272 12 C 3.675093 2.442091 3.780469 4.218936 4.573595 13 H 4.875462 4.662032 2.700912 4.042720 5.935205 14 H 4.917561 4.218828 3.452258 4.600408 6.001818 15 H 4.599679 3.451998 4.218698 4.918462 5.560332 16 H 4.045045 2.703178 4.663622 4.878834 4.766113 17 S 3.665425 3.551359 4.015611 3.897307 4.132387 18 O 4.093042 4.187530 3.624921 3.799142 4.696464 19 O 3.600678 3.638298 4.704646 4.181917 3.694043 6 7 8 9 10 6 H 0.000000 7 H 2.493728 0.000000 8 H 4.305395 5.013119 0.000000 9 C 3.471193 2.188048 3.498889 0.000000 10 C 3.963685 3.499408 2.188603 1.487576 0.000000 11 C 4.573196 2.637948 4.658077 1.343477 2.485798 12 C 5.305452 4.658013 2.640322 2.486133 1.343591 13 H 4.763764 2.436395 5.612853 2.136575 3.486142 14 H 5.560658 3.717982 4.924158 2.141169 2.770863 15 H 6.001818 4.922197 3.720200 2.770161 2.140496 16 H 5.937508 5.613194 2.441519 3.486279 2.137001 17 S 4.467080 4.655326 3.948619 3.947265 3.678910 18 O 4.250025 3.954105 4.853584 3.758114 4.027855 19 O 4.604038 5.457682 3.764591 4.799049 4.260991 11 12 13 14 15 11 C 0.000000 12 C 2.941561 0.000000 13 H 1.080332 4.021626 0.000000 14 H 1.080079 2.700014 1.801019 0.000000 15 H 2.698821 1.079962 3.721739 2.081746 0.000000 16 H 4.020904 1.079595 5.101030 3.721776 1.800010 17 S 4.748063 4.254052 5.328334 5.177963 4.816657 18 O 4.331492 4.743175 4.646875 4.895675 5.111120 19 O 5.806960 4.866201 6.453158 6.262978 5.626452 16 17 18 19 16 H 0.000000 17 S 4.585981 0.000000 18 O 5.332807 1.406482 0.000000 19 O 4.958460 1.407374 2.624341 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2638055 0.6781156 0.6617188 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.3785939580 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_IRC_PM6.chk" B after Tr= -0.000437 0.000124 0.000491 Rot= 1.000000 -0.000068 0.000018 -0.000013 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.134154959714E-01 A.U. after 14 cycles NFock= 13 Conv=0.18D-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=1.46D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=8.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.12D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.71D-06 Max=3.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.41D-07 Max=8.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.90D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.42D-08 Max=4.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000108554 -0.000003321 0.000104294 2 6 -0.000126142 0.000005772 0.000134531 3 6 0.000002414 0.000025284 -0.000002274 4 6 -0.000031365 0.000031350 0.000031377 5 1 -0.000015349 -0.000002422 0.000008609 6 1 -0.000000661 0.000006462 0.000000133 7 1 0.000008145 0.000012998 -0.000000825 8 1 -0.000019382 -0.000008766 0.000012199 9 6 -0.000037798 0.000017304 0.000044625 10 6 -0.000071874 0.000014119 0.000089532 11 6 -0.000048850 0.000021423 0.000050758 12 6 -0.000061674 0.000016918 0.000074341 13 1 -0.000001428 0.000004877 0.000002480 14 1 -0.000004595 -0.000002714 0.000009253 15 1 0.000003148 0.000001334 0.000007040 16 1 -0.000008913 -0.000001124 0.000007293 17 16 0.000290221 -0.000104240 -0.000301909 18 8 0.000319149 -0.000047527 -0.000201631 19 8 -0.000086494 0.000012275 -0.000069825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319149 RMS 0.000087611 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 = 0.000000010 at pt 17 Maximum DWI gradient std dev = 0.031805800 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 14.25067 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.279091 -0.390030 2.029777 2 6 0 -0.258866 0.786745 1.655672 3 6 0 -1.201120 -1.648169 0.557920 4 6 0 -0.199393 -1.643233 1.458006 5 1 0 1.084552 -0.448909 2.761541 6 1 0 0.285049 -2.561076 1.787724 7 1 0 -1.566320 -2.576640 0.117107 8 1 0 0.089469 1.730147 2.077060 9 6 0 -1.860468 -0.408454 0.110872 10 6 0 -1.343569 0.872744 0.662445 11 6 0 -2.884626 -0.465223 -0.756766 12 6 0 -1.819165 2.071214 0.284691 13 1 0 -3.263947 -1.390078 -1.166480 14 1 0 -3.413637 0.404066 -1.118777 15 1 0 -2.609886 2.201016 -0.439332 16 1 0 -1.453976 3.006781 0.680798 17 16 0 1.777945 0.355597 -1.257632 18 8 0 1.298522 -0.772101 -1.947991 19 8 0 2.799431 0.656786 -0.337656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346904 0.000000 3 C 2.437273 2.832262 0.000000 4 C 1.458213 2.438729 1.346713 0.000000 5 H 1.089822 2.134141 3.393886 2.184977 0.000000 6 H 2.184506 3.394287 2.134131 1.088960 2.459425 7 H 3.441672 3.922878 1.090755 2.130199 4.306668 8 H 2.129164 1.090373 3.922553 3.441854 2.491382 9 C 2.874065 2.525874 1.473596 2.469538 3.962426 10 C 2.469255 1.473253 2.527097 2.876142 3.471129 11 C 4.216584 3.779139 2.441711 3.674697 5.304066 12 C 3.675013 2.442126 3.780270 4.218701 4.573551 13 H 4.875374 4.661932 2.701004 4.042710 5.935030 14 H 4.917338 4.218601 3.452276 4.600283 6.001511 15 H 4.599588 3.452029 4.218454 4.918192 5.560266 16 H 4.044946 2.703189 4.663432 4.878592 4.766068 17 S 3.689116 3.580757 4.023199 3.908947 4.157135 18 O 4.124059 4.223961 3.646272 3.821444 4.725455 19 O 3.612849 3.652865 4.703114 4.184188 3.710578 6 7 8 9 10 6 H 0.000000 7 H 2.493746 0.000000 8 H 4.305410 5.013129 0.000000 9 C 3.471146 2.188056 3.498823 0.000000 10 C 3.963555 3.499323 2.188578 1.487578 0.000000 11 C 4.573168 2.638118 4.657838 1.343472 2.485794 12 C 5.305180 4.657742 2.640416 2.486096 1.343584 13 H 4.763814 2.436691 5.612642 2.136578 3.486141 14 H 5.560584 3.718144 4.923781 2.141158 2.770847 15 H 6.001495 4.921854 3.720278 2.770142 2.140509 16 H 5.937215 5.612928 2.441632 3.486242 2.136970 17 S 4.473244 4.655322 3.982525 3.961644 3.701079 18 O 4.264168 3.965893 4.891226 3.788190 4.062086 19 O 4.603693 5.451754 3.785083 4.801101 4.267469 11 12 13 14 15 11 C 0.000000 12 C 2.941658 0.000000 13 H 1.080327 4.021670 0.000000 14 H 1.080077 2.700268 1.801009 0.000000 15 H 2.699088 1.079953 3.721894 2.082472 0.000000 16 H 4.020965 1.079606 5.101059 3.721944 1.800022 17 S 4.760691 4.273324 5.336325 5.193664 4.829932 18 O 4.360266 4.773813 4.669987 4.927008 5.137230 19 O 5.808877 4.870252 6.452995 6.267075 5.626339 16 17 18 19 16 H 0.000000 17 S 4.607775 0.000000 18 O 5.363463 1.406466 0.000000 19 O 4.964997 1.407304 2.624429 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604063 0.6738144 0.6572409 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.0372953519 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_IRC_PM6.chk" B after Tr= -0.000434 0.000137 0.000485 Rot= 1.000000 -0.000072 0.000015 -0.000014 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.134602750055E-01 A.U. after 14 cycles NFock= 13 Conv=0.18D-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=1.46D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=9.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=3.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.35D-07 Max=8.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.46D-08 Max=5.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098190 -0.000002630 0.000090647 2 6 -0.000115182 0.000005404 0.000122561 3 6 0.000005542 0.000026422 -0.000006737 4 6 -0.000023437 0.000033113 0.000024045 5 1 -0.000014154 -0.000002463 0.000007127 6 1 -0.000000168 0.000007232 -0.000000530 7 1 0.000008309 0.000013882 -0.000000589 8 1 -0.000018444 -0.000009585 0.000010511 9 6 -0.000033773 0.000016814 0.000040196 10 6 -0.000066287 0.000013757 0.000082612 11 6 -0.000046011 0.000021144 0.000047609 12 6 -0.000059061 0.000017294 0.000070499 13 1 -0.000001277 0.000005084 0.000002387 14 1 -0.000003889 -0.000003451 0.000009189 15 1 0.000002894 0.000001412 0.000007015 16 1 -0.000008648 -0.000001314 0.000006741 17 16 0.000246173 -0.000117063 -0.000266846 18 8 0.000307228 -0.000035700 -0.000178122 19 8 -0.000081624 0.000010649 -0.000068316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307228 RMS 0.000079803 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 = 0.000000010 at pt 27 Maximum DWI gradient std dev = 0.035696710 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 14.55387 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001412 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.006441 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01990 -14.55387 2 -0.01986 -14.25067 3 -0.01981 -13.94747 4 -0.01975 -13.64427 5 -0.01970 -13.34107 6 -0.01963 -13.03786 7 -0.01957 -12.73464 8 -0.01949 -12.43143 9 -0.01942 -12.12821 10 -0.01933 -11.82500 11 -0.01924 -11.52178 12 -0.01915 -11.21857 13 -0.01905 -10.91536 14 -0.01894 -10.61215 15 -0.01883 -10.30894 16 -0.01871 -10.00574 17 -0.01858 -9.70253 18 -0.01844 -9.39932 19 -0.01829 -9.09610 20 -0.01812 -8.79288 21 -0.01795 -8.48966 22 -0.01775 -8.18644 23 -0.01754 -7.88322 24 -0.01732 -7.57999 25 -0.01707 -7.27677 26 -0.01680 -6.97355 27 -0.01650 -6.67034 28 -0.01618 -6.36713 29 -0.01582 -6.06392 30 -0.01544 -5.76072 31 -0.01501 -5.45753 32 -0.01455 -5.15433 33 -0.01404 -4.85113 34 -0.01349 -4.54793 35 -0.01288 -4.24471 36 -0.01222 -3.94150 37 -0.01150 -3.63827 38 -0.01071 -3.33504 39 -0.00985 -3.03181 40 -0.00891 -2.72858 41 -0.00791 -2.42536 42 -0.00683 -2.12214 43 -0.00569 -1.81893 44 -0.00451 -1.51573 45 -0.00330 -1.21255 46 -0.00213 -0.90938 47 -0.00109 -0.60623 48 -0.00031 -0.30312 49 0.00000 0.00000 50 -0.00040 0.30319 51 -0.00176 0.60634 52 -0.00421 0.90953 53 -0.00771 1.21274 54 -0.01202 1.51594 55 -0.01678 1.81912 56 -0.02156 2.12224 57 -0.02596 2.42519 58 -0.02969 2.72776 59 -0.03265 3.02987 60 -0.03490 3.33189 61 -0.03654 3.63363 62 -0.03770 3.93483 63 -0.03853 4.23645 64 -0.03914 4.53851 65 -0.03957 4.84038 66 -0.03989 5.14207 67 -0.04011 5.44395 68 -0.04028 5.74626 69 -0.04040 6.04896 70 -0.04048 6.35158 71 -0.04052 6.65052 -------------------------------------------------------------------------- Total number of points: 70 Total number of gradient calculations: 71 Total number of Hessian calculations: 71 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.279091 -0.390030 2.029777 2 6 0 -0.258866 0.786745 1.655672 3 6 0 -1.201120 -1.648169 0.557920 4 6 0 -0.199393 -1.643233 1.458006 5 1 0 1.084552 -0.448909 2.761541 6 1 0 0.285049 -2.561076 1.787724 7 1 0 -1.566320 -2.576640 0.117107 8 1 0 0.089469 1.730147 2.077060 9 6 0 -1.860468 -0.408454 0.110872 10 6 0 -1.343569 0.872744 0.662445 11 6 0 -2.884626 -0.465223 -0.756766 12 6 0 -1.819165 2.071214 0.284691 13 1 0 -3.263947 -1.390078 -1.166480 14 1 0 -3.413637 0.404066 -1.118777 15 1 0 -2.609886 2.201016 -0.439332 16 1 0 -1.453976 3.006781 0.680798 17 16 0 1.777945 0.355597 -1.257632 18 8 0 1.298522 -0.772101 -1.947991 19 8 0 2.799431 0.656786 -0.337656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346904 0.000000 3 C 2.437273 2.832262 0.000000 4 C 1.458213 2.438729 1.346713 0.000000 5 H 1.089822 2.134141 3.393886 2.184977 0.000000 6 H 2.184506 3.394287 2.134131 1.088960 2.459425 7 H 3.441672 3.922878 1.090755 2.130199 4.306668 8 H 2.129164 1.090373 3.922553 3.441854 2.491382 9 C 2.874065 2.525874 1.473596 2.469538 3.962426 10 C 2.469255 1.473253 2.527097 2.876142 3.471129 11 C 4.216584 3.779139 2.441711 3.674697 5.304066 12 C 3.675013 2.442126 3.780270 4.218701 4.573551 13 H 4.875374 4.661932 2.701004 4.042710 5.935030 14 H 4.917338 4.218601 3.452276 4.600283 6.001511 15 H 4.599588 3.452029 4.218454 4.918192 5.560266 16 H 4.044946 2.703189 4.663432 4.878592 4.766068 17 S 3.689116 3.580757 4.023199 3.908947 4.157135 18 O 4.124059 4.223961 3.646272 3.821444 4.725455 19 O 3.612849 3.652865 4.703114 4.184188 3.710578 6 7 8 9 10 6 H 0.000000 7 H 2.493746 0.000000 8 H 4.305410 5.013129 0.000000 9 C 3.471146 2.188056 3.498823 0.000000 10 C 3.963555 3.499323 2.188578 1.487578 0.000000 11 C 4.573168 2.638118 4.657838 1.343472 2.485794 12 C 5.305180 4.657742 2.640416 2.486096 1.343584 13 H 4.763814 2.436691 5.612642 2.136578 3.486141 14 H 5.560584 3.718144 4.923781 2.141158 2.770847 15 H 6.001495 4.921854 3.720278 2.770142 2.140509 16 H 5.937215 5.612928 2.441632 3.486242 2.136970 17 S 4.473244 4.655322 3.982525 3.961644 3.701079 18 O 4.264168 3.965893 4.891226 3.788190 4.062086 19 O 4.603693 5.451754 3.785083 4.801101 4.267469 11 12 13 14 15 11 C 0.000000 12 C 2.941658 0.000000 13 H 1.080327 4.021670 0.000000 14 H 1.080077 2.700268 1.801009 0.000000 15 H 2.699088 1.079953 3.721894 2.082472 0.000000 16 H 4.020965 1.079606 5.101059 3.721944 1.800022 17 S 4.760691 4.273324 5.336325 5.193664 4.829932 18 O 4.360266 4.773813 4.669987 4.927008 5.137230 19 O 5.808877 4.870252 6.452995 6.267075 5.626339 16 17 18 19 16 H 0.000000 17 S 4.607775 0.000000 18 O 5.363463 1.406466 0.000000 19 O 4.964997 1.407304 2.624429 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604063 0.6738144 0.6572409 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18884 -1.11973 -1.09049 -1.01346 -0.99074 Alpha occ. eigenvalues -- -0.90318 -0.83660 -0.76762 -0.73715 -0.72025 Alpha occ. eigenvalues -- -0.62863 -0.60611 -0.59247 -0.56129 -0.54565 Alpha occ. eigenvalues -- -0.54187 -0.52769 -0.52470 -0.50759 -0.49317 Alpha occ. eigenvalues -- -0.48729 -0.44878 -0.44159 -0.44084 -0.42703 Alpha occ. eigenvalues -- -0.40069 -0.39917 -0.35310 -0.32000 Alpha virt. eigenvalues -- -0.02935 -0.01482 0.01537 0.03740 0.03806 Alpha virt. eigenvalues -- 0.09356 0.11128 0.13932 0.14223 0.15312 Alpha virt. eigenvalues -- 0.16726 0.18847 0.19631 0.19862 0.21132 Alpha virt. eigenvalues -- 0.21418 0.21685 0.21928 0.22221 0.22447 Alpha virt. eigenvalues -- 0.22651 0.22769 0.23795 0.30413 0.31210 Alpha virt. eigenvalues -- 0.31546 0.32683 0.35317 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.122174 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.195165 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150292 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.157363 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.849237 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848654 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.846345 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844236 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.954157 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.939055 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.349394 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.374977 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.841784 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843014 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840903 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.842379 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.855458 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.568623 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.576790 Mulliken charges: 1 1 C -0.122174 2 C -0.195165 3 C -0.150292 4 C -0.157363 5 H 0.150763 6 H 0.151346 7 H 0.153655 8 H 0.155764 9 C 0.045843 10 C 0.060945 11 C -0.349394 12 C -0.374977 13 H 0.158216 14 H 0.156986 15 H 0.159097 16 H 0.157621 17 S 1.144542 18 O -0.568623 19 O -0.576790 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028589 2 C -0.039401 3 C 0.003364 4 C -0.006017 9 C 0.045843 10 C 0.060945 11 C -0.034192 12 C -0.058259 17 S 1.144542 18 O -0.568623 19 O -0.576790 APT charges: 1 1 C -0.122174 2 C -0.195165 3 C -0.150292 4 C -0.157363 5 H 0.150763 6 H 0.151346 7 H 0.153655 8 H 0.155764 9 C 0.045843 10 C 0.060945 11 C -0.349394 12 C -0.374977 13 H 0.158216 14 H 0.156986 15 H 0.159097 16 H 0.157621 17 S 1.144542 18 O -0.568623 19 O -0.576790 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.028589 2 C -0.039401 3 C 0.003364 4 C -0.006017 9 C 0.045843 10 C 0.060945 11 C -0.034192 12 C -0.058259 17 S 1.144542 18 O -0.568623 19 O -0.576790 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0532 Y= 0.8414 Z= -0.3466 Tot= 1.3919 N-N= 3.270372953519D+02 E-N=-5.827066091654D+02 KE=-3.416341962051D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.872 4.334 93.118 49.890 11.140 61.109 This type of calculation cannot be archived. TO BEHOLD HARMS OF OUR OWN HANDS DOING, WHERE NONE BESIDE US WROUGHT, CAUSES SHARP RUING... SOPHOCLES Job cpu time: 0 days 0 hours 11 minutes 54.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 24 16:59:52 2017.