Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4268. 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 17-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State St ructures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_irc_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=300,calcall,phase=(4,13)) pm6 geom=connectivity integ ral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=300,44=3,57=2,71=1,101=4,102=13/1,23; 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=300,44=3,71=1,101=4,102=13/23(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=300,44=3,71=1,101=4,102=13/23(-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 -0.57184 -0.37448 1.72994 C 1.0521 0.91385 0.35929 C 1.55989 -0.37678 -0.17966 C -0.12155 -1.59787 1.1872 H 1.31627 3.02144 0.57565 H -1.30596 -0.38579 2.53823 C 1.67735 2.08631 0.17563 C 2.73035 -0.51478 -0.81703 H -0.5154 -2.53794 1.56046 H 3.08657 -1.45597 -1.21133 H 3.41721 0.30255 -0.98768 H 2.59871 2.19319 -0.37624 C 0.67952 -1.55411 0.05392 H 0.88417 -2.45385 -0.52923 C -0.20503 0.82265 1.13086 H -0.62261 1.76357 1.49434 O -0.65274 -0.83931 -1.16765 S -1.39802 0.37169 -0.78915 O -2.75918 0.48644 -0.36719 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 = 300 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 -0.571843 -0.374480 1.729943 2 6 0 1.052095 0.913854 0.359294 3 6 0 1.559891 -0.376775 -0.179660 4 6 0 -0.121546 -1.597865 1.187202 5 1 0 1.316268 3.021439 0.575648 6 1 0 -1.305963 -0.385789 2.538230 7 6 0 1.677349 2.086310 0.175632 8 6 0 2.730346 -0.514783 -0.817027 9 1 0 -0.515400 -2.537938 1.560458 10 1 0 3.086567 -1.455967 -1.211334 11 1 0 3.417208 0.302551 -0.987677 12 1 0 2.598709 2.193187 -0.376239 13 6 0 0.679518 -1.554113 0.053918 14 1 0 0.884170 -2.453845 -0.529227 15 6 0 -0.205029 0.822650 1.130862 16 1 0 -0.622613 1.763571 1.494338 17 8 0 -0.652738 -0.839309 -1.167649 18 16 0 -1.398016 0.371686 -0.789153 19 8 0 -2.759184 0.486437 -0.367192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.485087 0.000000 3 C 2.861971 1.487969 0.000000 4 C 1.412093 2.893371 2.487288 0.000000 5 H 4.053347 2.135067 3.489656 4.876400 0.000000 6 H 1.091965 3.463708 3.949700 2.167314 4.726206 7 C 3.678347 1.341390 2.491348 4.222848 1.079286 8 C 4.172672 2.498252 1.339869 3.650108 4.055123 9 H 2.170820 3.976770 3.464891 1.085439 5.935615 10 H 4.817124 3.495998 2.135356 4.008129 5.135604 11 H 4.874049 2.789585 2.136352 4.567763 3.774955 12 H 4.591439 2.137690 2.778937 4.920997 1.799096 13 C 2.401353 2.514544 1.488536 1.388507 4.649014 14 H 3.398173 3.486985 2.212016 2.165709 5.602338 15 C 1.388010 1.477835 2.504203 2.422609 2.730802 16 H 2.151592 2.194309 3.485208 3.412426 2.487063 17 O 2.935754 2.882983 2.466939 2.530394 4.671343 18 S 2.754119 2.759696 3.111413 3.068303 4.031279 19 O 3.150177 3.903372 4.408482 3.703726 4.891267 6 7 8 9 10 6 H 0.000000 7 C 4.537983 0.000000 8 C 5.250350 2.976552 0.000000 9 H 2.492544 5.301845 4.503383 0.000000 10 H 5.873571 4.056759 1.080832 4.672008 0.000000 11 H 5.934153 2.749944 1.081173 5.479669 1.803256 12 H 5.512868 1.079300 2.746766 5.985985 3.775144 13 C 3.388056 3.776660 2.458586 2.159954 2.721099 14 H 4.299166 4.662506 2.692797 2.516476 2.512286 15 C 2.157096 2.460213 3.768212 3.402122 4.638166 16 H 2.485242 2.670762 4.666438 4.303353 5.607504 17 O 3.790240 3.974035 3.416652 3.216640 3.790063 18 S 3.413754 3.650838 4.222556 3.842603 4.861074 19 O 3.363645 4.747323 5.598190 4.230514 6.217581 11 12 13 14 15 11 H 0.000000 12 H 2.149023 0.000000 13 C 3.468006 4.232090 0.000000 14 H 3.771495 4.955598 1.091539 0.000000 15 C 4.228393 3.465642 2.755219 3.831145 0.000000 16 H 4.961364 3.749739 3.844136 4.914449 1.091707 17 O 4.230921 4.516001 1.943728 2.318706 2.871533 18 S 4.819811 4.411595 2.955608 3.641368 2.305004 19 O 6.210204 5.623175 4.020678 4.684607 2.980086 16 17 18 19 16 H 0.000000 17 O 3.723180 0.000000 18 S 2.784407 1.471464 0.000000 19 O 3.108263 2.614469 1.429684 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5588066 0.9421648 0.8590052 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7620047327 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644063026078E-02 A.U. after 20 cycles NFock= 19 Conv=0.94D-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=7.93D-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=7.47D-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 -- -1.17074 -1.10936 -1.07010 -1.01844 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85086 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61213 -0.60350 -0.58617 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52823 -0.52117 -0.51493 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44430 -0.43759 -0.42662 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01497 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07911 0.09707 0.13078 0.13465 0.14824 Alpha virt. eigenvalues -- 0.16324 0.16934 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26997 0.28010 Alpha virt. eigenvalues -- 0.28579 0.29140 0.32246 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996884 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.900581 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.008085 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.353736 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.838674 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853436 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 C 4.400744 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.327583 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.827422 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.841806 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.839673 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838106 13 C 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.877170 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.854862 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.349647 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.828592 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.624149 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.810154 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.628696 Mulliken charges: 1 1 C 0.003116 2 C 0.099419 3 C -0.008085 4 C -0.353736 5 H 0.161326 6 H 0.146564 7 C -0.400744 8 C -0.327583 9 H 0.172578 10 H 0.158194 11 H 0.160327 12 H 0.161894 13 C 0.122830 14 H 0.145138 15 C -0.349647 16 H 0.171408 17 O -0.624149 18 S 1.189846 19 O -0.628696 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149680 2 C 0.099419 3 C -0.008085 4 C -0.181158 7 C -0.077524 8 C -0.009063 13 C 0.267969 15 C -0.178240 17 O -0.624149 18 S 1.189846 19 O -0.628696 APT charges: 1 1 C 0.003116 2 C 0.099419 3 C -0.008085 4 C -0.353736 5 H 0.161326 6 H 0.146564 7 C -0.400744 8 C -0.327583 9 H 0.172578 10 H 0.158194 11 H 0.160327 12 H 0.161894 13 C 0.122830 14 H 0.145138 15 C -0.349647 16 H 0.171408 17 O -0.624149 18 S 1.189846 19 O -0.628696 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.149680 2 C 0.099419 3 C -0.008085 4 C -0.181158 7 C -0.077524 8 C -0.009063 13 C 0.267969 15 C -0.178240 17 O -0.624149 18 S 1.189846 19 O -0.628696 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4728 Y= 0.3383 Z= 0.0807 Tot= 2.4971 N-N= 3.477620047327D+02 E-N=-6.237515859833D+02 KE=-3.449012864781D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 95.238 -15.580 98.096 -20.912 3.370 65.978 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006628 -0.000024460 0.000004003 2 6 0.000006423 -0.000007421 0.000003773 3 6 -0.000015690 0.000000089 -0.000006355 4 6 -0.000016734 0.000007323 0.000005228 5 1 0.000000081 0.000000288 -0.000000040 6 1 0.000002162 0.000000081 0.000002913 7 6 -0.000005797 0.000004949 -0.000003944 8 6 0.000004347 -0.000004411 0.000001801 9 1 0.000001263 -0.000000722 0.000002909 10 1 0.000000026 0.000000258 -0.000000479 11 1 0.000001071 0.000000200 -0.000000325 12 1 0.000000438 0.000000853 -0.000000811 13 6 0.000020590 0.000001517 -0.000004576 14 1 0.000002590 -0.000001622 0.000002968 15 6 0.000000960 0.000014624 -0.000005303 16 1 0.000002371 0.000003251 0.000007068 17 8 0.000006670 -0.000011928 -0.000005963 18 16 -0.000007936 0.000016839 -0.000007684 19 8 0.000003794 0.000000294 0.000004816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024460 RMS 0.000007253 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Setting the phase of the TS vector: 4 13 0 0 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 -0.519759 -0.376279 1.747182 2 6 0 1.103487 0.917538 0.376332 3 6 0 1.611149 -0.372580 -0.163781 4 6 0 -0.073079 -1.592313 1.206993 5 1 0 1.367759 3.024662 0.593223 6 1 0 -1.244117 -0.380284 2.564377 7 6 0 1.729928 2.089438 0.194535 8 6 0 2.782547 -0.513270 -0.797916 9 1 0 -0.450539 -2.537071 1.584543 10 1 0 3.136658 -1.454091 -1.195023 11 1 0 3.473206 0.302479 -0.962494 12 1 0 2.653248 2.195968 -0.353868 13 6 0 0.712924 -1.542312 0.052230 14 1 0 0.921288 -2.446121 -0.524173 15 6 0 -0.163393 0.824688 1.131902 16 1 0 -0.576482 1.763906 1.504896 17 8 0 -0.586723 -0.845265 -1.135440 18 16 0 -1.341472 0.376518 -0.765436 19 8 0 -2.706176 0.487020 -0.348391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.487593 0.000000 3 C 2.862265 1.487900 0.000000 4 C 1.403591 2.893727 2.490661 0.000000 5 H 4.057185 2.134679 3.489061 4.875366 0.000000 6 H 1.092025 3.461665 3.949108 2.163986 4.722394 7 C 3.681245 1.341204 2.490790 4.222700 1.079241 8 C 4.171512 2.499062 1.339438 3.652204 4.056335 9 H 2.168010 3.976065 3.462978 1.085167 5.934796 10 H 4.815354 3.496793 2.135486 4.011383 5.136735 11 H 4.873071 2.790398 2.135627 4.568703 3.776697 12 H 4.593347 2.137600 2.778406 4.921404 1.798943 13 C 2.398334 2.511661 1.490550 1.397777 4.645291 14 H 3.394100 3.486876 2.214805 2.171334 5.601551 15 C 1.395668 1.478003 2.502249 2.419854 2.733951 16 H 2.154602 2.193693 3.483502 3.406812 2.490126 17 O 2.921291 2.872236 2.449121 2.511753 4.667399 18 S 2.748666 2.752120 3.105014 3.061960 4.024743 19 O 3.149147 3.901807 4.405938 3.698114 4.891136 6 7 8 9 10 6 H 0.000000 7 C 4.534382 0.000000 8 C 5.247544 2.977760 0.000000 9 H 2.498314 5.300108 4.497191 0.000000 10 H 5.871740 4.057876 1.080848 4.665492 0.000000 11 H 5.929428 2.751538 1.081453 5.472313 1.803572 12 H 5.508419 1.079173 2.748429 5.982690 3.776791 13 C 3.389868 3.774143 2.462725 2.165912 2.727252 14 H 4.300675 4.662804 2.697246 2.517313 2.518338 15 C 2.161459 2.462298 3.767346 3.404227 4.636567 16 H 2.483101 2.672553 4.665999 4.303558 5.606467 17 O 3.786426 3.968399 3.402370 3.206097 3.773298 18 S 3.416121 3.645427 4.219042 3.847748 4.856884 19 O 3.372544 4.747792 5.597208 4.239016 6.214773 11 12 13 14 15 11 H 0.000000 12 H 2.151292 0.000000 13 C 3.471609 4.231371 0.000000 14 H 3.776137 4.957588 1.092029 0.000000 15 C 4.228954 3.467187 2.745235 3.823259 0.000000 16 H 4.962233 3.751377 3.834564 4.907623 1.091740 17 O 4.222588 4.511913 1.893546 2.282648 2.847594 18 S 4.819278 4.408807 2.927632 3.625683 2.277854 19 O 6.212563 5.625296 3.996115 4.668266 2.961592 16 17 18 19 16 H 0.000000 17 O 3.712042 0.000000 18 S 2.768477 1.483005 0.000000 19 O 3.098501 2.624217 1.431277 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5650458 0.9462779 0.8609203 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.0992548523 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_irc_pm6.chk" B after Tr= 0.098289 0.005094 0.033901 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.604111011603E-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=3.58D-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=6.88D-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 -0.000081488 -0.001384178 0.000062042 2 6 -0.000040039 0.000181327 -0.000071624 3 6 0.000029509 0.000197198 -0.000293567 4 6 -0.001011124 0.000641421 0.000835809 5 1 -0.000006683 0.000009491 -0.000002987 6 1 0.000231699 0.000059177 0.000109735 7 6 0.000083899 0.000059793 0.000174122 8 6 0.000009079 -0.000194311 0.000232096 9 1 0.000273607 0.000021634 0.000090286 10 1 -0.000027361 -0.000006328 -0.000016329 11 1 0.000045295 -0.000052266 0.000097548 12 1 0.000034354 0.000002330 0.000058240 13 6 -0.003607248 0.002007437 -0.004344832 14 1 -0.000136365 0.000021540 -0.000131581 15 6 -0.001958537 0.000178707 -0.003538743 16 1 -0.000055075 -0.000040667 -0.000067236 17 8 0.004095245 -0.002981759 0.003414547 18 16 0.001909069 0.001769993 0.003113193 19 8 0.000212163 -0.000490539 0.000279279 ------------------------------------------------------------------- Cartesian Forces: Max 0.004344832 RMS 0.001395730 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 = 0.000005740 at pt 43 Maximum DWI gradient std dev = 0.037915842 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 = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 0.30317 # 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 -0.519863 -0.381612 1.747076 2 6 0 1.103394 0.918319 0.376105 3 6 0 1.611170 -0.371298 -0.165043 4 6 0 -0.077119 -1.589301 1.209776 5 1 0 1.367251 3.025125 0.592699 6 1 0 -1.233225 -0.377030 2.573685 7 6 0 1.730441 2.089802 0.195263 8 6 0 2.782861 -0.514205 -0.796976 9 1 0 -0.436093 -2.539165 1.591328 10 1 0 3.135232 -1.454660 -1.196523 11 1 0 3.476477 0.300296 -0.956856 12 1 0 2.655166 2.196161 -0.350564 13 6 0 0.694447 -1.532687 0.032114 14 1 0 0.910542 -2.442591 -0.533206 15 6 0 -0.173315 0.824287 1.115069 16 1 0 -0.580202 1.761432 1.500099 17 8 0 -0.572067 -0.855492 -1.122559 18 16 0 -1.337581 0.379353 -0.759943 19 8 0 -2.705653 0.485274 -0.347252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.490852 0.000000 3 C 2.863146 1.487881 0.000000 4 C 1.393997 2.894266 2.494790 0.000000 5 H 4.061975 2.134283 3.488461 4.874414 0.000000 6 H 1.091874 3.459346 3.948575 2.160192 4.718203 7 C 3.685089 1.340994 2.490193 4.222832 1.079208 8 C 4.171063 2.499771 1.338888 3.655458 4.057339 9 H 2.164789 3.975045 3.460603 1.084751 5.933855 10 H 4.814138 3.497507 2.135507 4.015919 5.137659 11 H 4.873087 2.791104 2.134801 4.570877 3.778180 12 H 4.596283 2.137505 2.777804 4.922374 1.798792 13 C 2.395958 2.508585 1.492674 1.409045 4.641182 14 H 3.390188 3.487084 2.217358 2.177513 5.601085 15 C 1.404892 1.478139 2.500499 2.417360 2.736768 16 H 2.158072 2.192874 3.481860 3.400705 2.492563 17 O 2.908968 2.863489 2.432654 2.494642 4.665002 18 S 2.744608 2.745805 3.100405 3.056820 4.018192 19 O 3.148869 3.901232 4.404756 3.692883 4.891104 6 7 8 9 10 6 H 0.000000 7 C 4.530504 0.000000 8 C 5.244914 2.978755 0.000000 9 H 2.505050 5.298133 4.490671 0.000000 10 H 5.870193 4.058783 1.080860 4.658607 0.000000 11 H 5.924929 2.752881 1.081700 5.464794 1.803818 12 H 5.503829 1.079054 2.749849 5.979142 3.778175 13 C 3.392793 3.771251 2.467017 2.173078 2.733692 14 H 4.302912 4.663206 2.700708 2.517219 2.522943 15 C 2.166595 2.464114 3.766491 3.407152 4.635034 16 H 2.480331 2.673854 4.665326 4.303978 5.605307 17 O 3.785271 3.963957 3.387923 3.196628 3.756134 18 S 3.419953 3.640167 4.216380 3.854724 4.853891 19 O 3.382822 4.748449 5.596873 4.249262 6.212933 11 12 13 14 15 11 H 0.000000 12 H 2.153241 0.000000 13 C 3.475281 4.230268 0.000000 14 H 3.779805 4.959344 1.092799 0.000000 15 C 4.229470 3.468490 2.735165 3.816287 0.000000 16 H 4.962680 3.752540 3.825040 4.902087 1.091809 17 O 4.213551 4.508170 1.842802 2.250412 2.826241 18 S 4.818732 4.405725 2.900411 3.615084 2.251477 19 O 6.214866 5.627213 3.971997 4.656591 2.943815 16 17 18 19 16 H 0.000000 17 O 3.704955 0.000000 18 S 2.755278 1.497445 0.000000 19 O 3.091736 2.636463 1.432883 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5703424 0.9498628 0.8625147 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.3840565659 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_irc_pm6.chk" B after Tr= 0.000150 0.000000 0.000108 Rot= 1.000000 0.000000 -0.000039 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.468302443738E-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=7.41D-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 -0.000183634 -0.002529481 0.000170994 2 6 -0.000002846 0.000368845 -0.000114451 3 6 0.000099539 0.000511601 -0.000550623 4 6 -0.001948368 0.001224752 0.001449828 5 1 -0.000020680 0.000023409 -0.000019859 6 1 0.000488871 0.000137392 0.000312079 7 6 0.000210062 0.000142757 0.000360609 8 6 0.000103682 -0.000404125 0.000455873 9 1 0.000606838 -0.000017525 0.000233483 10 1 -0.000059645 -0.000015273 -0.000050879 11 1 0.000115432 -0.000097268 0.000212332 12 1 0.000080274 0.000003770 0.000124619 13 6 -0.008470528 0.004521367 -0.009512244 14 1 -0.000368955 0.000124731 -0.000306452 15 6 -0.004555320 0.000000220 -0.007843770 16 1 -0.000142730 -0.000108012 -0.000187486 17 8 0.009200996 -0.006718930 0.007697795 18 16 0.004503821 0.003901584 0.006864245 19 8 0.000343192 -0.001069813 0.000703905 ------------------------------------------------------------------- Cartesian Forces: Max 0.009512244 RMS 0.003119661 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 = 0.000004642 at pt 69 Maximum DWI gradient std dev = 0.012351096 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 = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 0.60632 # 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 -0.520107 -0.386946 1.747323 2 6 0 1.103450 0.919034 0.375967 3 6 0 1.611420 -0.370133 -0.166062 4 6 0 -0.081179 -1.586469 1.212744 5 1 0 1.366707 3.025615 0.592078 6 1 0 -1.221807 -0.373490 2.583361 7 6 0 1.730923 2.090136 0.195984 8 6 0 2.783185 -0.515054 -0.796075 9 1 0 -0.420968 -2.541311 1.598134 10 1 0 3.133858 -1.455159 -1.197950 11 1 0 3.479564 0.298198 -0.951678 12 1 0 2.657027 2.196297 -0.347418 13 6 0 0.676089 -1.522954 0.011895 14 1 0 0.901263 -2.439431 -0.540957 15 6 0 -0.183129 0.824022 1.098319 16 1 0 -0.583699 1.758969 1.495552 17 8 0 -0.557274 -0.866436 -1.110350 18 16 0 -1.333930 0.382537 -0.754493 19 8 0 -2.705270 0.483595 -0.346040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.494422 0.000000 3 C 2.864391 1.487878 0.000000 4 C 1.384662 2.895011 2.499094 0.000000 5 H 4.066968 2.133938 3.487946 4.873697 0.000000 6 H 1.091569 3.456881 3.947976 2.156605 4.713759 7 C 3.689136 1.340744 2.489635 4.223143 1.079196 8 C 4.170974 2.500360 1.338264 3.658943 4.058289 9 H 2.161799 3.973856 3.457890 1.084299 5.932840 10 H 4.813229 3.498080 2.135390 4.020591 5.138517 11 H 4.873541 2.791773 2.133969 4.573356 3.779702 12 H 4.599486 2.137356 2.777184 4.923536 1.798707 13 C 2.394391 2.505691 1.495161 1.421100 4.637137 14 H 3.386623 3.487251 2.219654 2.183622 5.600637 15 C 1.414640 1.478548 2.499014 2.415359 2.739576 16 H 2.161570 2.192130 3.480314 3.394770 2.494943 17 O 2.897859 2.855704 2.416864 2.478281 4.663477 18 S 2.741076 2.739815 3.096425 3.052277 4.011552 19 O 3.148801 3.900929 4.403982 3.687930 4.891107 6 7 8 9 10 6 H 0.000000 7 C 4.526327 0.000000 8 C 5.242193 2.979672 0.000000 9 H 2.512263 5.295938 4.483809 0.000000 10 H 5.868572 4.059605 1.080867 4.651300 0.000000 11 H 5.920351 2.754254 1.081913 5.456969 1.804003 12 H 5.498966 1.078993 2.751115 5.975296 3.779406 13 C 3.396426 3.768418 2.471544 2.180995 2.740246 14 H 4.305451 4.663517 2.703690 2.516821 2.526838 15 C 2.172151 2.465937 3.765749 3.410550 4.633564 16 H 2.477477 2.675075 4.664616 4.304581 5.604088 17 O 3.785248 3.960261 3.373560 3.187424 3.738813 18 S 3.424240 3.634917 4.214028 3.862285 4.851279 19 O 3.393620 4.749166 5.596693 4.260036 6.211275 11 12 13 14 15 11 H 0.000000 12 H 2.155105 0.000000 13 C 3.479158 4.229190 0.000000 14 H 3.782981 4.960861 1.093746 0.000000 15 C 4.230165 3.469839 2.725228 3.809628 0.000000 16 H 4.963154 3.753679 3.815668 4.896841 1.091960 17 O 4.204475 4.504901 1.792104 2.219427 2.806395 18 S 4.818269 4.402633 2.873747 3.606271 2.225346 19 O 6.217182 5.629173 3.948158 4.646414 2.926305 16 17 18 19 16 H 0.000000 17 O 3.699213 0.000000 18 S 2.742282 1.513196 0.000000 19 O 3.085304 2.649649 1.434441 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5751685 0.9532214 0.8639430 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.6472872018 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.223229111089E-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=7.59D-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=6.00D-07 Max=8.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=1.69D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.73D-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 -0.000348851 -0.003656640 0.000418784 2 6 0.000105675 0.000519479 -0.000129527 3 6 0.000248263 0.000799854 -0.000718265 4 6 -0.002889299 0.001754031 0.002073540 5 1 -0.000037919 0.000038967 -0.000041986 6 1 0.000786628 0.000236490 0.000561162 7 6 0.000318942 0.000227954 0.000561842 8 6 0.000230845 -0.000603360 0.000688394 9 1 0.000997343 -0.000071066 0.000393855 10 1 -0.000091625 -0.000022607 -0.000084733 11 1 0.000183169 -0.000146070 0.000318527 12 1 0.000125897 0.000004138 0.000193808 13 6 -0.013591298 0.007232686 -0.014906560 14 1 -0.000533078 0.000200501 -0.000427365 15 6 -0.007313246 -0.000207344 -0.012369663 16 1 -0.000225325 -0.000165816 -0.000291803 17 8 0.014609913 -0.011153411 0.011722206 18 16 0.007041709 0.006683468 0.010809824 19 8 0.000382256 -0.001671254 0.001227959 ------------------------------------------------------------------- Cartesian Forces: Max 0.014906560 RMS 0.004941591 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 = 0.000002563 at pt 17 Maximum DWI gradient std dev = 0.006572162 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 = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 0.90951 # 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 -0.520495 -0.391964 1.747862 2 6 0 1.103610 0.919688 0.375817 3 6 0 1.611785 -0.369048 -0.166944 4 6 0 -0.085076 -1.583926 1.215584 5 1 0 1.366060 3.026175 0.591312 6 1 0 -1.209640 -0.369605 2.593520 7 6 0 1.731352 2.090456 0.196747 8 6 0 2.783528 -0.515868 -0.795150 9 1 0 -0.404964 -2.543483 1.604968 10 1 0 3.132432 -1.455620 -1.199365 11 1 0 3.482629 0.296031 -0.946665 12 1 0 2.658944 2.196355 -0.344196 13 6 0 0.657721 -1.513147 -0.008224 14 1 0 0.893142 -2.436441 -0.547644 15 6 0 -0.193038 0.823710 1.081580 16 1 0 -0.587320 1.756501 1.490856 17 8 0 -0.542495 -0.877968 -1.098710 18 16 0 -1.330359 0.386049 -0.749014 19 8 0 -2.704951 0.481893 -0.344741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.498131 0.000000 3 C 2.865942 1.487841 0.000000 4 C 1.376112 2.895906 2.503328 0.000000 5 H 4.071900 2.133683 3.487531 4.873248 0.000000 6 H 1.091127 3.454216 3.947227 2.153586 4.708969 7 C 3.693126 1.340456 2.489122 4.223568 1.079208 8 C 4.171191 2.500822 1.337603 3.662334 4.059256 9 H 2.159352 3.972426 3.454724 1.083835 5.931704 10 H 4.812628 3.498486 2.135158 4.025021 5.139366 11 H 4.874301 2.792425 2.133156 4.575814 3.781391 12 H 4.602710 2.137138 2.776555 4.924742 1.798701 13 C 2.393550 2.502996 1.498129 1.433340 4.633209 14 H 3.383430 3.487216 2.221596 2.189215 5.600093 15 C 1.424438 1.479395 2.497773 2.413778 2.742627 16 H 2.164814 2.191532 3.478839 3.389171 2.497387 17 O 2.887847 2.848765 2.401688 2.462431 4.662734 18 S 2.737805 2.733902 3.092763 3.048144 4.004673 19 O 3.148724 3.900770 4.403399 3.683201 4.891083 6 7 8 9 10 6 H 0.000000 7 C 4.521709 0.000000 8 C 5.239263 2.980580 0.000000 9 H 2.520017 5.293423 4.476413 0.000000 10 H 5.866770 4.060395 1.080859 4.643372 0.000000 11 H 5.915519 2.755779 1.082072 5.448583 1.804100 12 H 5.493657 1.079009 2.752278 5.971000 3.780533 13 C 3.400559 3.765720 2.476464 2.189357 2.747056 14 H 4.308180 4.663636 2.706181 2.516004 2.530053 15 C 2.177945 2.467965 3.765174 3.414211 4.632149 16 H 2.474566 2.676282 4.663915 4.305362 5.602817 17 O 3.786302 3.957288 3.359418 3.178480 3.721411 18 S 3.429012 3.629536 4.211846 3.870368 4.848820 19 O 3.405052 4.749891 5.596588 4.271324 6.209620 11 12 13 14 15 11 H 0.000000 12 H 2.157002 0.000000 13 C 3.483375 4.228259 0.000000 14 H 3.785639 4.962080 1.094928 0.000000 15 C 4.231164 3.471425 2.715210 3.802991 0.000000 16 H 4.963765 3.754879 3.806306 4.891626 1.092275 17 O 4.195594 4.502218 1.741589 2.189421 2.787740 18 S 4.817885 4.399502 2.847486 3.598744 2.199118 19 O 6.219566 5.631230 3.924410 4.637254 2.908769 16 17 18 19 16 H 0.000000 17 O 3.694359 0.000000 18 S 2.728967 1.529953 0.000000 19 O 3.078701 2.663440 1.436011 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5796554 0.9564383 0.8652506 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8972783753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126510828864E-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=7.77D-05 Max=6.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.45D-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=5.19D-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=3.14D-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 -0.000558058 -0.004367829 0.000755800 2 6 0.000204493 0.000621840 -0.000214295 3 6 0.000373688 0.001015865 -0.000836067 4 6 -0.003558759 0.002038231 0.002451262 5 1 -0.000059938 0.000055758 -0.000069740 6 1 0.001088342 0.000343502 0.000803142 7 6 0.000381135 0.000304961 0.000798998 8 6 0.000351168 -0.000789680 0.000941478 9 1 0.001387412 -0.000113710 0.000528866 10 1 -0.000126660 -0.000030572 -0.000115023 11 1 0.000249381 -0.000198460 0.000418057 12 1 0.000172805 -0.000000979 0.000273960 13 6 -0.018009454 0.009578754 -0.019433525 14 1 -0.000628809 0.000261820 -0.000493675 15 6 -0.009856563 -0.000455457 -0.016374213 16 1 -0.000321227 -0.000215854 -0.000415655 17 8 0.019141521 -0.015388839 0.014768800 18 16 0.009328825 0.009633970 0.014464358 19 8 0.000440698 -0.002293323 0.001747473 ------------------------------------------------------------------- Cartesian Forces: Max 0.019433525 RMS 0.006531150 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 = 0.000006730 at pt 27 Maximum DWI gradient std dev = 0.005464585 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 = 1.21270 # 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 -0.521004 -0.396456 1.748620 2 6 0 1.103804 0.920294 0.375556 3 6 0 1.612164 -0.368018 -0.167765 4 6 0 -0.088678 -1.581717 1.218091 5 1 0 1.365258 3.026831 0.590364 6 1 0 -1.196527 -0.365283 2.604206 7 6 0 1.731723 2.090774 0.197611 8 6 0 2.783894 -0.516696 -0.794146 9 1 0 -0.387894 -2.545626 1.611784 10 1 0 3.130859 -1.456085 -1.200810 11 1 0 3.485823 0.293657 -0.941525 12 1 0 2.661047 2.196301 -0.340614 13 6 0 0.639327 -1.503335 -0.028060 14 1 0 0.885909 -2.433460 -0.553500 15 6 0 -0.203235 0.823221 1.064704 16 1 0 -0.591448 1.754013 1.485505 17 8 0 -0.527911 -0.889999 -1.087627 18 16 0 -1.326725 0.389901 -0.743395 19 8 0 -2.704616 0.480069 -0.343349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.501826 0.000000 3 C 2.867707 1.487742 0.000000 4 C 1.368652 2.896884 2.507295 0.000000 5 H 4.076571 2.133541 3.487222 4.873057 0.000000 6 H 1.090564 3.451247 3.946210 2.151361 4.703694 7 C 3.696853 1.340138 2.488665 4.224030 1.079237 8 C 4.171626 2.501170 1.336941 3.665384 4.060293 9 H 2.157631 3.970645 3.450942 1.083349 5.930355 10 H 4.812281 3.498723 2.134832 4.028931 5.140251 11 H 4.875222 2.793098 2.132397 4.577994 3.783348 12 H 4.605728 2.136844 2.775925 4.925847 1.798769 13 C 2.393353 2.500525 1.501624 1.445347 4.629452 14 H 3.380613 3.486874 2.223126 2.194043 5.599373 15 C 1.433991 1.480776 2.496738 2.412545 2.746100 16 H 2.167650 2.191107 3.477387 3.383988 2.500008 17 O 2.878876 2.842632 2.387159 2.446985 4.662756 18 S 2.734535 2.727790 3.089152 3.044251 3.997385 19 O 3.148459 3.900600 4.402802 3.678612 4.890981 6 7 8 9 10 6 H 0.000000 7 C 4.516477 0.000000 8 C 5.235979 2.981535 0.000000 9 H 2.528376 5.290451 4.468254 0.000000 10 H 5.864662 4.061203 1.080838 4.634588 0.000000 11 H 5.910229 2.757558 1.082173 5.439356 1.804113 12 H 5.487673 1.079104 2.753386 5.966051 3.781611 13 C 3.405047 3.763227 2.481836 2.197873 2.754143 14 H 4.311033 4.663503 2.708180 2.514679 2.532602 15 C 2.183858 2.470345 3.764790 3.417971 4.630763 16 H 2.471644 2.677536 4.663246 4.306306 5.601480 17 O 3.788403 3.955097 3.345675 3.169783 3.704033 18 S 3.434193 3.623888 4.209713 3.878865 4.846334 19 O 3.417167 4.750591 5.596473 4.283057 6.207794 11 12 13 14 15 11 H 0.000000 12 H 2.159028 0.000000 13 C 3.487999 4.227570 0.000000 14 H 3.787781 4.962975 1.096368 0.000000 15 C 4.232557 3.473381 2.704978 3.796154 0.000000 16 H 4.964600 3.756202 3.796841 4.886210 1.092775 17 O 4.187177 4.500303 1.691540 2.160197 2.770029 18 S 4.817587 4.396321 2.821596 3.592100 2.172376 19 O 6.222066 5.633454 3.900674 4.628681 2.890895 16 17 18 19 16 H 0.000000 17 O 3.689965 0.000000 18 S 2.714669 1.547496 0.000000 19 O 3.071338 2.677514 1.437620 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5839228 0.9595907 0.8664737 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.1408778291 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.557414757060E-02 A.U. after 16 cycles NFock= 15 Conv=0.31D-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=1.02D-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=6.96D-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=9.92D-08 Max=9.38D-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=3.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000744487 -0.004450262 0.001052130 2 6 0.000218113 0.000670311 -0.000413749 3 6 0.000389144 0.001142844 -0.000931782 4 6 -0.003774502 0.002045579 0.002417945 5 1 -0.000086652 0.000072144 -0.000100907 6 1 0.001357926 0.000445483 0.000996520 7 6 0.000382960 0.000364399 0.001077319 8 6 0.000445321 -0.000967602 0.001213967 9 1 0.001722002 -0.000132701 0.000615158 10 1 -0.000164206 -0.000040075 -0.000139778 11 1 0.000311777 -0.000253149 0.000511890 12 1 0.000221069 -0.000012656 0.000369295 13 6 -0.020903282 0.011076971 -0.022153002 14 1 -0.000657134 0.000305704 -0.000508749 15 6 -0.011901385 -0.000795803 -0.019332300 16 1 -0.000437207 -0.000251263 -0.000567725 17 8 0.021762987 -0.018568285 0.016279161 18 16 0.011267527 0.012280160 0.017430358 19 8 0.000590028 -0.002931799 0.002184249 ------------------------------------------------------------------- Cartesian Forces: Max 0.022153002 RMS 0.007616177 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 = 0.000009396 at pt 28 Maximum DWI gradient std dev = 0.004710711 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 1.51590 # 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 -0.521595 -0.400319 1.749506 2 6 0 1.103939 0.920867 0.375095 3 6 0 1.612466 -0.367021 -0.168589 4 6 0 -0.091906 -1.579813 1.220154 5 1 0 1.364234 3.027599 0.589197 6 1 0 -1.182190 -0.360404 2.615479 7 6 0 1.732030 2.091097 0.198650 8 6 0 2.784285 -0.517594 -0.792995 9 1 0 -0.369506 -2.547661 1.618582 10 1 0 3.129048 -1.456603 -1.202323 11 1 0 3.489300 0.290938 -0.935957 12 1 0 2.663468 2.196101 -0.336342 13 6 0 0.621026 -1.493631 -0.047407 14 1 0 0.879411 -2.430429 -0.558689 15 6 0 -0.213937 0.822454 1.047436 16 1 0 -0.596457 1.751482 1.478998 17 8 0 -0.513788 -0.902449 -1.077186 18 16 0 -1.322883 0.394149 -0.737500 19 8 0 -2.704177 0.478006 -0.341848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.505373 0.000000 3 C 2.869566 1.487564 0.000000 4 C 1.362370 2.897856 2.510848 0.000000 5 H 4.080844 2.133521 3.487019 4.873058 0.000000 6 H 1.089903 3.447804 3.944766 2.150025 4.697729 7 C 3.700153 1.339803 2.488273 4.224428 1.079276 8 C 4.172159 2.501434 1.336307 3.667909 4.061452 9 H 2.156698 3.968372 3.446358 1.082837 5.928660 10 H 4.812091 3.498811 2.134435 4.032136 5.141223 11 H 4.876149 2.793854 2.131729 4.579690 3.785673 12 H 4.608339 2.136469 2.775309 4.926692 1.798894 13 C 2.393702 2.498302 1.505619 1.456850 4.625921 14 H 3.378154 3.486194 2.224231 2.198019 5.598461 15 C 1.443166 1.482742 2.495859 2.411557 2.750140 16 H 2.170029 2.190860 3.475908 3.379216 2.502904 17 O 2.870955 2.837365 2.373434 2.431990 4.663591 18 S 2.731014 2.721169 3.085338 3.040434 3.989458 19 O 3.147837 3.900240 4.401987 3.674020 4.890729 6 7 8 9 10 6 H 0.000000 7 C 4.510387 0.000000 8 C 5.232144 2.982595 0.000000 9 H 2.537390 5.286845 4.459067 0.000000 10 H 5.862084 4.062088 1.080809 4.624693 0.000000 11 H 5.904216 2.759693 1.082223 5.428968 1.804060 12 H 5.480698 1.079268 2.754500 5.960196 3.782716 13 C 3.409803 3.761004 2.487618 2.206276 2.761408 14 H 4.313994 4.663124 2.709684 2.512776 2.534456 15 C 2.189846 2.473192 3.764605 3.421707 4.629369 16 H 2.468751 2.678895 4.662626 4.307391 5.600061 17 O 3.791616 3.953831 3.332592 3.161440 3.686868 18 S 3.439711 3.617803 4.207515 3.887710 4.843659 19 O 3.430037 4.751223 5.596246 4.295187 6.205613 11 12 13 14 15 11 H 0.000000 12 H 2.161293 0.000000 13 C 3.493022 4.227195 0.000000 14 H 3.789419 4.963576 1.098072 0.000000 15 C 4.234421 3.475803 2.694456 3.788970 0.000000 16 H 4.965744 3.757693 3.787207 4.880444 1.093463 17 O 4.179574 4.499425 1.642481 2.131798 2.753038 18 S 4.817380 4.393057 2.796198 3.586128 2.144575 19 O 6.224718 5.635910 3.876986 4.620402 2.872289 16 17 18 19 16 H 0.000000 17 O 3.685684 0.000000 18 S 2.698687 1.565627 0.000000 19 O 3.062630 2.691502 1.439286 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5880767 0.9627511 0.8676428 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.3833061344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.103286664336E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-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=5.52D-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 -0.000839332 -0.003947399 0.001190017 2 6 0.000086251 0.000671059 -0.000725608 3 6 0.000263624 0.001181609 -0.001012820 4 6 -0.003516474 0.001861675 0.002017121 5 1 -0.000117219 0.000085562 -0.000131102 6 1 0.001568375 0.000532102 0.001111278 7 6 0.000322853 0.000395678 0.001391368 8 6 0.000502727 -0.001141279 0.001496695 9 1 0.001959861 -0.000120427 0.000646217 10 1 -0.000200581 -0.000051731 -0.000155757 11 1 0.000365459 -0.000306622 0.000597454 12 1 0.000268441 -0.000029417 0.000479691 13 6 -0.021689574 0.011401463 -0.022558511 14 1 -0.000619964 0.000322865 -0.000476180 15 6 -0.013268372 -0.001216343 -0.021018341 16 1 -0.000566355 -0.000268267 -0.000738553 17 8 0.021846607 -0.020138691 0.015924287 18 16 0.012770628 0.014346189 0.019463453 19 8 0.000863046 -0.003578026 0.002499291 ------------------------------------------------------------------- Cartesian Forces: Max 0.022558511 RMS 0.008046500 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 = 0.000010600 at pt 19 Maximum DWI gradient std dev = 0.004272170 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 = 1.81907 # 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 -0.522212 -0.403513 1.750414 2 6 0 1.103893 0.921422 0.374329 3 6 0 1.612607 -0.366037 -0.169470 4 6 0 -0.094699 -1.578138 1.221740 5 1 0 1.362883 3.028492 0.587765 6 1 0 -1.166224 -0.354786 2.627427 7 6 0 1.732255 2.091425 0.199963 8 6 0 2.784705 -0.518630 -0.791610 9 1 0 -0.349450 -2.549478 1.625449 10 1 0 3.126904 -1.457242 -1.203920 11 1 0 3.493224 0.287711 -0.929629 12 1 0 2.666366 2.195718 -0.330938 13 6 0 0.603119 -1.484241 -0.065983 14 1 0 0.873636 -2.427399 -0.563271 15 6 0 -0.225421 0.821316 1.029391 16 1 0 -0.602759 1.748880 1.470789 17 8 0 -0.500536 -0.915261 -1.067628 18 16 0 -1.318664 0.398923 -0.731158 19 8 0 -2.703527 0.475544 -0.340195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.508642 0.000000 3 C 2.871378 1.487299 0.000000 4 C 1.357206 2.898712 2.513871 0.000000 5 H 4.084605 2.133629 3.486918 4.873142 0.000000 6 H 1.089163 3.443631 3.942672 2.149584 4.690754 7 C 3.702869 1.339459 2.487955 4.224628 1.079314 8 C 4.172630 2.501658 1.335723 3.669755 4.062798 9 H 2.156531 3.965433 3.440758 1.082303 5.926434 10 H 4.811910 3.498783 2.133989 4.034497 5.142345 11 H 4.876900 2.794780 2.131185 4.580717 3.788498 12 H 4.610322 2.136014 2.774720 4.927097 1.799054 13 C 2.394502 2.496370 1.510019 1.467650 4.622703 14 H 3.376041 3.485214 2.224943 2.201177 5.597410 15 C 1.451952 1.485329 2.495080 2.410698 2.754881 16 H 2.171975 2.190792 3.474359 3.374789 2.506170 17 O 2.864213 2.833167 2.360870 2.417709 4.665388 18 S 2.726984 2.713649 3.081072 3.036556 3.980564 19 O 3.146669 3.899461 4.400729 3.669228 4.890230 6 7 8 9 10 6 H 0.000000 7 C 4.503078 0.000000 8 C 5.227476 2.983833 0.000000 9 H 2.547107 5.282375 4.448533 0.000000 10 H 5.858803 4.063123 1.080783 4.613387 0.000000 11 H 5.897110 2.762313 1.082235 5.417029 1.803964 12 H 5.472270 1.079489 2.755705 5.953107 3.783954 13 C 3.414777 3.759131 2.493644 2.214286 2.768595 14 H 4.317095 4.662567 2.710669 2.510247 2.535518 15 C 2.195916 2.476615 3.764620 3.425335 4.627913 16 H 2.465911 2.680415 4.662077 4.308592 5.598541 17 O 3.796143 3.953771 3.320589 3.153753 3.670237 18 S 3.445491 3.611047 4.205139 3.896927 4.840653 19 O 3.443767 4.751737 5.595789 4.307690 6.202870 11 12 13 14 15 11 H 0.000000 12 H 2.163935 0.000000 13 C 3.498343 4.227208 0.000000 14 H 3.790552 4.963978 1.100011 0.000000 15 C 4.236840 3.478780 2.683638 3.781356 0.000000 16 H 4.967303 3.759397 3.777417 4.874264 1.094345 17 O 4.173284 4.500019 1.595332 2.104588 2.736581 18 S 4.817263 4.389660 2.771644 3.580847 2.114978 19 O 6.227555 5.638691 3.853551 4.612260 2.852426 16 17 18 19 16 H 0.000000 17 O 3.681257 0.000000 18 S 2.680201 1.584179 0.000000 19 O 3.051929 2.704934 1.441031 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5921995 0.9659900 0.8687819 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.6274182271 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.151078345895E-01 A.U. after 15 cycles NFock= 14 Conv=0.77D-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=4.53D-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=9.58D-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 -0.000795032 -0.003038295 0.001098343 2 6 -0.000223296 0.000636046 -0.001124922 3 6 0.000015769 0.001140904 -0.001072941 4 6 -0.002858487 0.001601099 0.001426363 5 1 -0.000150481 0.000093116 -0.000154984 6 1 0.001698379 0.000595512 0.001128157 7 6 0.000203756 0.000387885 0.001731837 8 6 0.000520268 -0.001308509 0.001777000 9 1 0.002071079 -0.000074199 0.000629422 10 1 -0.000229949 -0.000065766 -0.000157811 11 1 0.000403548 -0.000353791 0.000667303 12 1 0.000310807 -0.000048683 0.000601372 13 6 -0.020089096 0.010404303 -0.020570461 14 1 -0.000520292 0.000301829 -0.000400217 15 6 -0.013846801 -0.001646845 -0.021390706 16 1 -0.000692428 -0.000264883 -0.000904579 17 8 0.019197140 -0.019870157 0.013628257 18 16 0.013730649 0.015729537 0.020400435 19 8 0.001254466 -0.004219102 0.002688133 ------------------------------------------------------------------- Cartesian Forces: Max 0.021390706 RMS 0.007795130 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= -0.0014213735 Current lowest Hessian eigenvalue = 0.0001625202 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010721 at pt 19 Maximum DWI gradient std dev = 0.004577605 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 = 0.30311 NET REACTION COORDINATE UP TO THIS POINT = 2.12218 # 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 -0.522771 -0.405997 1.751201 2 6 0 1.103480 0.921983 0.373097 3 6 0 1.612491 -0.365047 -0.170469 4 6 0 -0.096951 -1.576583 1.222878 5 1 0 1.361034 3.029521 0.586022 6 1 0 -1.148085 -0.348152 2.640117 7 6 0 1.732361 2.091750 0.201713 8 6 0 2.785161 -0.519900 -0.789855 9 1 0 -0.327292 -2.550904 1.632597 10 1 0 3.124325 -1.458101 -1.205564 11 1 0 3.497783 0.283760 -0.922140 12 1 0 2.669968 2.195094 -0.323731 13 6 0 0.586179 -1.475535 -0.083336 14 1 0 0.868758 -2.424556 -0.567182 15 6 0 -0.238033 0.819712 1.010060 16 1 0 -0.610868 1.746183 1.460215 17 8 0 -0.488841 -0.928365 -1.059427 18 16 0 -1.313861 0.404460 -0.724162 19 8 0 -2.702523 0.472434 -0.338308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.511453 0.000000 3 C 2.872949 1.486944 0.000000 4 C 1.353041 2.899309 2.516232 0.000000 5 H 4.087682 2.133867 3.486919 4.873140 0.000000 6 H 1.088364 3.438338 3.939601 2.149999 4.682270 7 C 3.704764 1.339111 2.487718 4.224432 1.079348 8 C 4.172812 2.501906 1.335206 3.670728 4.064427 9 H 2.157059 3.961615 3.433915 1.081771 5.923420 10 H 4.811517 3.498684 2.133503 4.035838 5.143708 11 H 4.877230 2.796007 2.130795 4.580840 3.792025 12 H 4.611356 2.135478 2.774179 4.926803 1.799230 13 C 2.395664 2.494799 1.514626 1.477522 4.619953 14 H 3.374290 3.484041 2.225331 2.203625 5.596354 15 C 1.460387 1.488569 2.494342 2.409860 2.760448 16 H 2.173548 2.190917 3.472714 3.370640 2.509893 17 O 2.858960 2.830441 2.350143 2.404721 4.668447 18 S 2.722147 2.704689 3.076077 3.032551 3.970213 19 O 3.144679 3.897929 4.398738 3.663984 4.889333 6 7 8 9 10 6 H 0.000000 7 C 4.493985 0.000000 8 C 5.221555 2.985349 0.000000 9 H 2.557521 5.276726 4.436284 0.000000 10 H 5.854463 4.064411 1.080772 4.600330 0.000000 11 H 5.888385 2.765608 1.082220 5.403074 1.803852 12 H 5.461687 1.079758 2.757124 5.944349 3.785486 13 C 3.419921 3.757726 2.499587 2.221548 2.775228 14 H 4.320402 4.661977 2.711070 2.507095 2.535577 15 C 2.202087 2.480717 3.764832 3.428786 4.626324 16 H 2.463130 2.682157 4.661648 4.309882 5.596917 17 O 3.802352 3.955415 3.310379 3.147337 3.654716 18 S 3.451417 3.603284 4.202468 3.906636 4.837187 19 O 3.458418 4.752053 5.594936 4.320505 6.199296 11 12 13 14 15 11 H 0.000000 12 H 2.167157 0.000000 13 C 3.503734 4.227704 0.000000 14 H 3.791141 4.964352 1.102089 0.000000 15 C 4.239925 3.482405 2.672639 3.773322 0.000000 16 H 4.969437 3.761365 3.767616 4.867719 1.095442 17 O 4.169085 4.502812 1.551715 2.079416 2.720562 18 S 4.817228 4.386070 2.748670 3.576563 2.082634 19 O 6.230591 5.641935 3.830817 4.604236 2.830620 16 17 18 19 16 H 0.000000 17 O 3.676505 0.000000 18 S 2.658180 1.602960 0.000000 19 O 3.038444 2.717101 1.442874 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5963392 0.9693792 0.8699072 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8726612560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.195112871358E-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=1.13D-06 Max=8.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.85D-07 Max=4.52D-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 -0.000591494 -0.001922638 0.000757276 2 6 -0.000707190 0.000577339 -0.001579740 3 6 -0.000307659 0.001025921 -0.001102805 4 6 -0.001894765 0.001346949 0.000859514 5 1 -0.000184577 0.000091775 -0.000166233 6 1 0.001725853 0.000628547 0.001033955 7 6 0.000029476 0.000331412 0.002086895 8 6 0.000502161 -0.001456787 0.002039241 9 1 0.002031613 0.000004402 0.000580354 10 1 -0.000244427 -0.000082110 -0.000138397 11 1 0.000417423 -0.000387894 0.000708788 12 1 0.000341736 -0.000067417 0.000726927 13 6 -0.016254982 0.008169525 -0.016535673 14 1 -0.000368121 0.000237004 -0.000288763 15 6 -0.013537597 -0.001978412 -0.020441166 16 1 -0.000790863 -0.000239618 -0.001030175 17 8 0.014110950 -0.017840866 0.009664095 18 16 0.013998588 0.016397608 0.020059573 19 8 0.001723873 -0.004834740 0.002766333 ------------------------------------------------------------------- Cartesian Forces: Max 0.020441166 RMS 0.006960372 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 = 0.000009800 at pt 29 Maximum DWI gradient std dev = 0.005448474 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 = 0.30294 NET REACTION COORDINATE UP TO THIS POINT = 2.42512 # 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 -0.523124 -0.407652 1.751632 2 6 0 1.102399 0.922572 0.371133 3 6 0 1.611981 -0.364053 -0.171663 4 6 0 -0.098411 -1.575018 1.223666 5 1 0 1.358402 3.030674 0.583963 6 1 0 -1.127270 -0.340136 2.653389 7 6 0 1.732267 2.092041 0.204167 8 6 0 2.785667 -0.521541 -0.787517 9 1 0 -0.302744 -2.551622 1.640402 10 1 0 3.121245 -1.459349 -1.207062 11 1 0 3.503163 0.278810 -0.913041 12 1 0 2.674577 2.194147 -0.313688 13 6 0 0.571200 -1.468166 -0.098699 14 1 0 0.865160 -2.422266 -0.570199 15 6 0 -0.252076 0.817572 0.988982 16 1 0 -0.621354 1.743418 1.446579 17 8 0 -0.479863 -0.941598 -1.053389 18 16 0 -1.308243 0.411117 -0.716337 19 8 0 -2.700954 0.468280 -0.336050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.513483 0.000000 3 C 2.873959 1.486508 0.000000 4 C 1.349768 2.899433 2.517701 0.000000 5 H 4.089704 2.134228 3.487039 4.872774 0.000000 6 H 1.087528 3.431406 3.935097 2.151185 4.671557 7 C 3.705388 1.338757 2.487592 4.223515 1.079375 8 C 4.172331 2.502264 1.334773 3.670501 4.066482 9 H 2.158135 3.956702 3.425669 1.081284 5.919248 10 H 4.810547 3.498569 2.132979 4.035839 5.145453 11 H 4.876751 2.797714 2.130606 4.579687 3.796548 12 H 4.610878 2.134860 2.773746 4.925396 1.799408 13 C 2.397073 2.493701 1.519083 1.486084 4.617930 14 H 3.372966 3.482862 2.225492 2.205504 5.595528 15 C 1.468426 1.492436 2.493601 2.408979 2.766858 16 H 2.174813 2.191277 3.471012 3.366776 2.514074 17 O 2.855716 2.829831 2.342394 2.394098 4.673230 18 S 2.716186 2.693580 3.070060 3.028537 3.957759 19 O 3.141435 3.895122 4.395589 3.658006 4.887807 6 7 8 9 10 6 H 0.000000 7 C 4.482312 0.000000 8 C 5.213810 2.987290 0.000000 9 H 2.568396 5.269501 4.422024 0.000000 10 H 5.848555 4.066103 1.080793 4.585282 0.000000 11 H 5.877366 2.769844 1.082182 5.386682 1.803748 12 H 5.447951 1.080069 2.758952 5.933400 3.787567 13 C 3.425090 3.756977 2.504882 2.227583 2.780517 14 H 4.323953 4.661597 2.710780 2.503495 2.534309 15 C 2.208280 2.485523 3.765243 3.431965 4.624529 16 H 2.460393 2.684149 4.661439 4.311200 5.595228 17 O 3.810656 3.959537 3.303153 3.143256 3.641381 18 S 3.457193 3.594097 4.199407 3.917022 4.833200 19 O 3.473725 4.752040 5.593440 4.333310 6.194547 11 12 13 14 15 11 H 0.000000 12 H 2.171243 0.000000 13 C 3.508773 4.228824 0.000000 14 H 3.791096 4.964983 1.104098 0.000000 15 C 4.243793 3.486719 2.661848 3.765078 0.000000 16 H 4.972376 3.763623 3.758236 4.861074 1.096792 17 O 4.168164 4.508940 1.514411 2.057896 2.705152 18 S 4.817243 4.382258 2.728642 3.573947 2.046658 19 O 6.233770 5.645835 3.809613 4.596439 2.806193 16 17 18 19 16 H 0.000000 17 O 3.671399 0.000000 18 S 2.631549 1.621621 0.000000 19 O 3.021337 2.726825 1.444828 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6004701 0.9729801 0.8710273 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1129762358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.232454968942E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-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=4.14D-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=9.98D-07 Max=7.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.26D-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 -0.000239385 -0.000787358 0.000208359 2 6 -0.001301271 0.000503617 -0.002043575 3 6 -0.000651992 0.000830300 -0.001104921 4 6 -0.000725621 0.001140830 0.000495625 5 1 -0.000215448 0.000078557 -0.000156331 6 1 0.001624788 0.000622494 0.000824860 7 6 -0.000189360 0.000223903 0.002434003 8 6 0.000458129 -0.001561674 0.002262222 9 1 0.001827433 0.000105887 0.000517123 10 1 -0.000233953 -0.000100140 -0.000088083 11 1 0.000397269 -0.000400001 0.000705793 12 1 0.000350787 -0.000081549 0.000841600 13 6 -0.011063706 0.005171773 -0.011400084 14 1 -0.000194035 0.000139896 -0.000161644 15 6 -0.012226230 -0.002066332 -0.018124506 16 1 -0.000826286 -0.000190762 -0.001065370 17 8 0.007637192 -0.014521601 0.004913158 18 16 0.013381527 0.016279652 0.018187055 19 8 0.002190160 -0.005387492 0.002754714 ------------------------------------------------------------------- Cartesian Forces: Max 0.018187055 RMS 0.005784240 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 = 0.000007796 at pt 33 Maximum DWI gradient std dev = 0.006713211 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 = 0.30256 NET REACTION COORDINATE UP TO THIS POINT = 2.72768 # 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 -0.523008 -0.408243 1.751348 2 6 0 1.100239 0.923200 0.368060 3 6 0 1.610872 -0.363126 -0.173173 4 6 0 -0.098569 -1.573303 1.224305 5 1 0 1.354624 3.031852 0.581808 6 1 0 -1.104034 -0.330506 2.666375 7 6 0 1.731831 2.092238 0.207717 8 6 0 2.786236 -0.523715 -0.784300 9 1 0 -0.276311 -2.551109 1.649320 10 1 0 3.117799 -1.461240 -1.207830 11 1 0 3.509364 0.272660 -0.902050 12 1 0 2.680452 2.192828 -0.299507 13 6 0 0.559422 -1.462995 -0.111126 14 1 0 0.863249 -2.421027 -0.572064 15 6 0 -0.267330 0.815012 0.966427 16 1 0 -0.634343 1.740795 1.429825 17 8 0 -0.475143 -0.954588 -1.050427 18 16 0 -1.301714 0.419237 -0.707850 19 8 0 -2.698555 0.462517 -0.333246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.514192 0.000000 3 C 2.873893 1.486040 0.000000 4 C 1.347326 2.898763 2.517868 0.000000 5 H 4.089936 2.134669 3.487339 4.871553 0.000000 6 H 1.086696 3.422405 3.928716 2.152922 4.657883 7 C 3.703985 1.338382 2.487673 4.221375 1.079400 8 C 4.170604 2.502815 1.334446 3.668545 4.069130 9 H 2.159431 3.950613 3.416169 1.080895 5.913457 10 H 4.808431 3.498504 2.132416 4.033963 5.147763 11 H 4.874852 2.800048 2.130671 4.576696 3.802352 12 H 4.608008 2.134168 2.773601 4.922267 1.799583 13 C 2.398534 2.493197 1.522862 1.492814 4.616942 14 H 3.372128 3.481932 2.225536 2.206959 5.595244 15 C 1.475746 1.496661 2.492857 2.408118 2.773634 16 H 2.175807 2.191935 3.469449 3.363412 2.518323 17 O 2.854948 2.831965 2.338987 2.387262 4.680165 18 S 2.709015 2.679728 3.062863 3.025062 3.942728 19 O 3.136361 3.890359 4.390725 3.651090 4.885393 6 7 8 9 10 6 H 0.000000 7 C 4.467306 0.000000 8 C 5.203718 2.989829 0.000000 9 H 2.578876 5.260373 4.405907 0.000000 10 H 5.840539 4.068400 1.080863 4.568490 0.000000 11 H 5.863524 2.775260 1.082125 5.367914 1.803672 12 H 5.430102 1.080406 2.761489 5.919908 3.790585 13 C 3.429888 3.757111 2.508806 2.231952 2.783533 14 H 4.327582 4.661764 2.709744 2.500012 2.531479 15 C 2.214071 2.490701 3.765833 3.434704 4.622533 16 H 2.457632 2.686232 4.661621 4.312401 5.593641 17 O 3.820942 3.966965 3.300465 3.142776 3.631901 18 S 3.462165 3.583238 4.195991 3.928187 4.828899 19 O 3.488425 4.751521 5.590978 4.345086 6.188353 11 12 13 14 15 11 H 0.000000 12 H 2.176511 0.000000 13 C 3.512865 4.230757 0.000000 14 H 3.790352 4.966304 1.105712 0.000000 15 C 4.248385 3.491474 2.652160 3.757274 0.000000 16 H 4.976281 3.766005 3.750183 4.855007 1.098413 17 O 4.171865 4.519723 1.486972 2.042196 2.691165 18 S 4.817227 4.378358 2.713430 3.573877 2.007434 19 O 6.236814 5.650561 3.790956 4.588933 2.779254 16 17 18 19 16 H 0.000000 17 O 3.666345 0.000000 18 S 2.600298 1.639504 0.000000 19 O 3.000564 2.732416 1.446847 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6044151 0.9767947 0.8721455 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.3359942790 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.262067213631E-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=2.31D-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=9.58D-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 0.000205907 0.000172310 -0.000403574 2 6 -0.001822648 0.000419459 -0.002421234 3 6 -0.000966643 0.000553955 -0.001114253 4 6 0.000481322 0.001006186 0.000396052 5 1 -0.000233796 0.000052147 -0.000114301 6 1 0.001379527 0.000567690 0.000533324 7 6 -0.000412355 0.000087146 0.002720362 8 6 0.000396127 -0.001594829 0.002418278 9 1 0.001484345 0.000202771 0.000451851 10 1 -0.000189718 -0.000118461 -0.000001710 11 1 0.000337708 -0.000380896 0.000648854 12 1 0.000323054 -0.000084343 0.000915829 13 6 -0.006255681 0.002371097 -0.006767224 14 1 -0.000059271 0.000044971 -0.000060222 15 6 -0.009886227 -0.001755649 -0.014487531 16 1 -0.000757020 -0.000119849 -0.000956196 17 8 0.001720421 -0.010841519 0.000979650 18 16 0.011728191 0.015228308 0.014601238 19 8 0.002526758 -0.005810492 0.002660807 ------------------------------------------------------------------- Cartesian Forces: Max 0.015228308 RMS 0.004569958 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 = 0.000005160 at pt 33 Maximum DWI gradient std dev = 0.007475374 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 = 0.30210 NET REACTION COORDINATE UP TO THIS POINT = 3.02979 # 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 -0.522053 -0.407530 1.750019 2 6 0 1.096736 0.923849 0.363543 3 6 0 1.608888 -0.362430 -0.175232 4 6 0 -0.096753 -1.571262 1.225070 5 1 0 1.349472 3.032793 0.580369 6 1 0 -1.080114 -0.319590 2.677417 7 6 0 1.730912 2.092283 0.212791 8 6 0 2.786863 -0.526574 -0.779868 9 1 0 -0.249491 -2.548815 1.659587 10 1 0 3.114561 -1.464105 -1.206680 11 1 0 3.515995 0.265398 -0.889272 12 1 0 2.687487 2.191311 -0.280304 13 6 0 0.551089 -1.460393 -0.120520 14 1 0 0.862657 -2.421101 -0.573039 15 6 0 -0.282494 0.812612 0.944145 16 1 0 -0.648562 1.738820 1.411713 17 8 0 -0.475595 -0.966966 -1.050550 18 16 0 -1.294555 0.428872 -0.699607 19 8 0 -2.695125 0.454490 -0.329746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.513039 0.000000 3 C 2.872201 1.485628 0.000000 4 C 1.345631 2.896934 2.516214 0.000000 5 H 4.087360 2.135072 3.487946 4.868730 0.000000 6 H 1.085924 3.411573 3.920481 2.154761 4.641009 7 C 3.699728 1.337963 2.488186 4.217420 1.079430 8 C 4.166945 2.503526 1.334224 3.664205 4.072521 9 H 2.160455 3.943533 3.405938 1.080622 5.905569 10 H 4.804517 3.498505 2.131812 4.029569 5.150841 11 H 4.870783 2.802841 2.130981 4.571183 3.809480 12 H 4.601884 2.133422 2.774168 4.916818 1.799759 13 C 2.399807 2.493323 1.525600 1.497533 4.617075 14 H 3.371718 3.481475 2.225587 2.208141 5.595739 15 C 1.481745 1.500582 2.492198 2.407545 2.779362 16 H 2.176528 2.192921 3.468389 3.360948 2.521436 17 O 2.856276 2.836735 2.340238 2.384773 4.689225 18 S 2.701296 2.663374 3.054686 3.023185 3.925509 19 O 3.129017 3.883190 4.383579 3.643166 4.882082 6 7 8 9 10 6 H 0.000000 7 C 4.448975 0.000000 8 C 5.191260 2.993128 0.000000 9 H 2.587539 5.249286 4.388605 0.000000 10 H 5.830216 4.071520 1.080980 4.550707 0.000000 11 H 5.847025 2.781829 1.082045 5.347464 1.803629 12 H 5.408101 1.080734 2.765201 5.904051 3.795079 13 C 3.433760 3.758269 2.511064 2.234810 2.784087 14 H 4.330839 4.662835 2.708244 2.497560 2.527531 15 C 2.218628 2.495244 3.766509 3.436879 4.620548 16 H 2.454647 2.687796 4.662315 4.313294 5.592477 17 O 3.831746 3.977902 3.303157 3.146143 3.627773 18 S 3.465613 3.571115 4.192528 3.940124 4.825017 19 O 3.500070 4.750423 5.587244 4.354126 6.180815 11 12 13 14 15 11 H 0.000000 12 H 2.183210 0.000000 13 C 3.515679 4.233754 0.000000 14 H 3.789127 4.968908 1.106710 0.000000 15 C 4.253161 3.495837 2.644792 3.751015 0.000000 16 H 4.980867 3.767876 3.744578 4.850563 1.100221 17 O 4.180612 4.535755 1.470546 2.033087 2.680110 18 S 4.817062 4.374776 2.703899 3.576580 1.968106 19 O 6.239138 5.656104 3.774713 4.581051 2.751697 16 17 18 19 16 H 0.000000 17 O 3.662503 0.000000 18 S 2.567283 1.655965 0.000000 19 O 2.978356 2.732473 1.448810 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6078512 0.9807371 0.8732851 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.5324162805 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_irc_pm6.chk" B after Tr= 0.000442 -0.000006 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.284558969276E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-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=8.52D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.49D-07 Max=2.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.71D-08 Max=4.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.28D-08 Max=8.90D-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 0.000640876 0.000788749 -0.000823740 2 6 -0.001982269 0.000333466 -0.002551480 3 6 -0.001207099 0.000256086 -0.001190749 4 6 0.001446327 0.000954587 0.000428242 5 1 -0.000224950 0.000016808 -0.000032018 6 1 0.001026177 0.000462057 0.000252147 7 6 -0.000543813 -0.000019894 0.002857819 8 6 0.000318061 -0.001551108 0.002480050 9 1 0.001096588 0.000257243 0.000377769 10 1 -0.000115675 -0.000134949 0.000107747 11 1 0.000250222 -0.000330453 0.000553813 12 1 0.000249220 -0.000066823 0.000906178 13 6 -0.003325618 0.000639704 -0.003888591 14 1 -0.000018177 -0.000013096 -0.000026203 15 6 -0.006841580 -0.001025680 -0.010011547 16 1 -0.000570676 -0.000040340 -0.000699293 17 8 -0.001957169 -0.007674311 -0.000855377 18 16 0.009148382 0.013165332 0.009662892 19 8 0.002611173 -0.006017378 0.002452340 ------------------------------------------------------------------- Cartesian Forces: Max 0.013165332 RMS 0.003449128 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 = 0.000003183 at pt 33 Maximum DWI gradient std dev = 0.007827258 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 = 0.30201 NET REACTION COORDINATE UP TO THIS POINT = 3.33180 # 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 -0.519835 -0.405425 1.747700 2 6 0 1.092165 0.924497 0.357533 3 6 0 1.605680 -0.362105 -0.178341 4 6 0 -0.092466 -1.568608 1.226101 5 1 0 1.343206 3.033092 0.581447 6 1 0 -1.057758 -0.308343 2.685279 7 6 0 1.729572 2.092233 0.219821 8 6 0 2.787552 -0.530331 -0.773799 9 1 0 -0.223291 -2.544508 1.670919 10 1 0 3.112464 -1.468391 -1.201930 11 1 0 3.522535 0.257229 -0.874669 12 1 0 2.695078 2.190258 -0.256327 13 6 0 0.544641 -1.459694 -0.128266 14 1 0 0.861699 -2.422181 -0.574368 15 6 0 -0.295597 0.811389 0.924726 16 1 0 -0.661338 1.738172 1.395559 17 8 0 -0.480915 -0.978682 -1.052360 18 16 0 -1.287379 0.439757 -0.693101 19 8 0 -2.690595 0.443359 -0.325488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.509940 0.000000 3 C 2.868680 1.485329 0.000000 4 C 1.344510 2.893672 2.512331 0.000000 5 H 4.080988 2.135259 3.489058 4.863371 0.000000 6 H 1.085284 3.400068 3.911152 2.156214 4.621247 7 C 3.692226 1.337482 2.489509 4.211197 1.079475 8 C 4.160813 2.504151 1.334051 3.656791 4.076863 9 H 2.160905 3.935658 3.395259 1.080444 5.894954 10 H 4.798313 3.498491 2.131197 4.022058 5.155002 11 H 4.863814 2.805400 2.131380 4.562363 3.817743 12 H 4.592315 2.132676 2.776225 4.908877 1.799943 13 C 2.400800 2.494023 1.527421 1.500692 4.618065 14 H 3.371638 3.481638 2.225816 2.209232 5.597120 15 C 1.486003 1.503457 2.491726 2.407588 2.781992 16 H 2.176932 2.194160 3.468096 3.359633 2.521466 17 O 2.858404 2.843320 2.344772 2.385433 4.700114 18 S 2.694618 2.645947 3.045940 3.024018 3.907664 19 O 3.119415 3.873924 4.373603 3.633967 4.878607 6 7 8 9 10 6 H 0.000000 7 C 4.428369 0.000000 8 C 5.176960 2.997407 0.000000 9 H 2.593395 5.236289 4.370210 0.000000 10 H 5.817805 4.075758 1.081119 4.531948 0.000000 11 H 5.828567 2.789241 1.081955 5.325502 1.803614 12 H 5.383292 1.080986 2.770908 5.886354 3.801853 13 C 3.436471 3.760507 2.512186 2.236874 2.783261 14 H 4.333351 4.665176 2.706986 2.496694 2.523785 15 C 2.221314 2.497751 3.767096 3.438616 4.618976 16 H 2.451276 2.687781 4.663375 4.313822 5.592010 17 O 3.840840 3.991893 3.310814 3.151893 3.629677 18 S 3.467828 3.558946 4.189588 3.953063 4.822712 19 O 3.506556 4.749108 5.582039 4.358966 6.172393 11 12 13 14 15 11 H 0.000000 12 H 2.191718 0.000000 13 C 3.517499 4.238270 0.000000 14 H 3.788069 4.973632 1.107209 0.000000 15 C 4.257117 3.498614 2.640571 3.747345 0.000000 16 H 4.985170 3.768108 3.742029 4.848586 1.101988 17 O 4.193646 4.556619 1.461879 2.028492 2.673493 18 S 4.816800 4.372069 2.698750 3.580967 1.933677 19 O 6.240131 5.662325 3.758626 4.570783 2.726628 16 17 18 19 16 H 0.000000 17 O 3.661442 0.000000 18 S 2.537777 1.670754 0.000000 19 O 2.959127 2.726395 1.450575 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6104528 0.9846696 0.8744880 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.7042970150 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_irc_pm6.chk" B after Tr= 0.000438 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.300970225260E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-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=9.21D-07 Max=9.43D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.99D-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 0.000965643 0.001028009 -0.000853014 2 6 -0.001611259 0.000278180 -0.002291850 3 6 -0.001313448 0.000048543 -0.001337211 4 6 0.001910537 0.000948925 0.000391628 5 1 -0.000176524 -0.000016780 0.000084652 6 1 0.000664075 0.000323211 0.000072189 7 6 -0.000463173 -0.000043224 0.002766595 8 6 0.000237857 -0.001455169 0.002420304 9 1 0.000761051 0.000259691 0.000278048 10 1 -0.000035684 -0.000145616 0.000205827 11 1 0.000162332 -0.000265819 0.000454828 12 1 0.000143992 -0.000026343 0.000779852 13 6 -0.002103353 -0.000003812 -0.002518930 14 1 -0.000054156 -0.000028886 -0.000051054 15 6 -0.003809983 -0.000147125 -0.005692542 16 1 -0.000325247 0.000023399 -0.000389587 17 8 -0.003460371 -0.005130668 -0.000938825 18 16 0.006107512 0.010273566 0.004557037 19 8 0.002400196 -0.005920080 0.002062054 ------------------------------------------------------------------- Cartesian Forces: Max 0.010273566 RMS 0.002452736 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 = 0.000002014 at pt 33 Maximum DWI gradient std dev = 0.009029948 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 = 3.63354 # 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 -0.515934 -0.402001 1.745076 2 6 0 1.087631 0.925237 0.350638 3 6 0 1.601041 -0.362057 -0.183147 4 6 0 -0.085822 -1.565031 1.227182 5 1 0 1.337277 3.032327 0.587930 6 1 0 -1.038383 -0.298134 2.690133 7 6 0 1.728450 2.092325 0.229016 8 6 0 2.788385 -0.535275 -0.765729 9 1 0 -0.198232 -2.538440 1.682065 10 1 0 3.112354 -1.474587 -1.192136 11 1 0 3.528793 0.248178 -0.857794 12 1 0 2.702191 2.190839 -0.230143 13 6 0 0.538257 -1.459694 -0.135798 14 1 0 0.858289 -2.423465 -0.577628 15 6 0 -0.304736 0.812254 0.910440 16 1 0 -0.669851 1.739378 1.384299 17 8 0 -0.490488 -0.989237 -1.054169 18 16 0 -1.281109 0.451090 -0.689807 19 8 0 -2.685230 0.428358 -0.320741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.505481 0.000000 3 C 2.863778 1.485141 0.000000 4 C 1.343819 2.889075 2.506328 0.000000 5 H 4.070379 2.135055 3.490841 4.854848 0.000000 6 H 1.084838 3.389662 3.902100 2.156995 4.599455 7 C 3.682032 1.336987 2.492007 4.202876 1.079556 8 C 4.152160 2.504384 1.333864 3.645979 4.082388 9 H 2.160851 3.927238 3.384234 1.080314 5.881187 10 H 4.789795 3.498402 2.130692 4.011186 5.160602 11 H 4.853605 2.806776 2.131610 4.549757 3.826793 12 H 4.580463 2.132102 2.780650 4.899323 1.800093 13 C 2.401608 2.495261 1.528580 1.502759 4.619574 14 H 3.371908 3.482540 2.226365 2.210338 5.599431 15 C 1.488502 1.504935 2.491371 2.408263 2.780098 16 H 2.177006 2.195455 3.468410 3.359300 2.516840 17 O 2.860291 2.851167 2.350857 2.387437 4.712768 18 S 2.691080 2.630261 3.037220 3.027921 3.892472 19 O 3.108527 3.864210 4.360712 3.623063 4.877181 6 7 8 9 10 6 H 0.000000 7 C 4.407580 0.000000 8 C 5.161722 3.002875 0.000000 9 H 2.596349 5.221823 4.350201 0.000000 10 H 5.803850 4.081387 1.081243 4.511407 0.000000 11 H 5.809074 2.797010 1.081886 5.301588 1.803642 12 H 5.358628 1.081065 2.779565 5.868140 3.811694 13 C 3.438154 3.763839 2.512855 2.238467 2.782454 14 H 4.335050 4.669070 2.706643 2.497132 2.521666 15 C 2.222275 2.497352 3.767331 3.440043 4.618114 16 H 2.447953 2.685349 4.664340 4.314026 5.592197 17 O 3.846766 4.008275 3.322693 3.157914 3.638004 18 S 3.470482 3.548991 4.188015 3.966824 4.823183 19 O 3.507885 4.748851 5.575578 4.358702 6.163807 11 12 13 14 15 11 H 0.000000 12 H 2.202533 0.000000 13 C 3.518722 4.244749 0.000000 14 H 3.787844 4.981217 1.107470 0.000000 15 C 4.259200 3.499005 2.639507 3.746579 0.000000 16 H 4.987913 3.765754 3.742230 4.849086 1.103363 17 O 4.210033 4.580949 1.457070 2.025662 2.671996 18 S 4.817110 4.370892 2.695944 3.585063 1.909066 19 O 6.239789 5.669113 3.740296 4.555811 2.707385 16 17 18 19 16 H 0.000000 17 O 3.663828 0.000000 18 S 2.516990 1.682968 0.000000 19 O 2.947488 2.713739 1.451992 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6120127 0.9882373 0.8756847 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.8489942701 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_irc_pm6.chk" B after Tr= 0.000432 0.000005 0.000633 Rot= 1.000000 0.000041 0.000080 -0.000010 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.312584971754E-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 0.001128007 0.000994612 -0.000563189 2 6 -0.000896241 0.000296278 -0.001699365 3 6 -0.001193109 0.000004162 -0.001423922 4 6 0.001810216 0.000916903 0.000231932 5 1 -0.000092562 -0.000036307 0.000198509 6 1 0.000398257 0.000196597 0.000012922 7 6 -0.000138216 -0.000004987 0.002444340 8 6 0.000182658 -0.001325357 0.002214837 9 1 0.000504056 0.000222079 0.000165134 10 1 0.000015021 -0.000143128 0.000253147 11 1 0.000100987 -0.000212456 0.000372934 12 1 0.000060638 0.000017739 0.000558379 13 6 -0.001620382 -0.000010898 -0.001821800 14 1 -0.000100024 -0.000016057 -0.000084201 15 6 -0.001603229 0.000447934 -0.002668959 16 1 -0.000126567 0.000051929 -0.000166219 17 8 -0.003668977 -0.003048420 -0.000447781 18 16 0.003314383 0.007090837 0.000937401 19 8 0.001925083 -0.005441460 0.001485902 ------------------------------------------------------------------- Cartesian Forces: Max 0.007090837 RMS 0.001698124 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 = 0.000000948 at pt 33 Maximum DWI gradient std dev = 0.009977189 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 = 3.93472 # 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 -0.510251 -0.397529 1.743081 2 6 0 1.084603 0.926375 0.344086 3 6 0 1.595520 -0.361841 -0.189641 4 6 0 -0.078073 -1.560511 1.227799 5 1 0 1.334553 3.030481 0.601650 6 1 0 -1.021416 -0.289568 2.693544 7 6 0 1.728915 2.092754 0.239875 8 6 0 2.789555 -0.541469 -0.755908 9 1 0 -0.175758 -2.531435 1.691037 10 1 0 3.113969 -1.482750 -1.177827 11 1 0 3.535254 0.237962 -0.838618 12 1 0 2.708375 2.193435 -0.206214 13 6 0 0.531278 -1.459111 -0.143551 14 1 0 0.851796 -2.423869 -0.583342 15 6 0 -0.309430 0.815095 0.901299 16 1 0 -0.673499 1.742270 1.377693 17 8 0 -0.503084 -0.997404 -1.055210 18 16 0 -1.276779 0.461408 -0.689752 19 8 0 -2.679997 0.409870 -0.316317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.500694 0.000000 3 C 2.858488 1.485059 0.000000 4 C 1.343436 2.883985 2.499372 0.000000 5 H 4.056774 2.134496 3.493149 4.844046 0.000000 6 H 1.084585 3.381389 3.894397 2.157220 4.577045 7 C 3.670831 1.336576 2.495459 4.193751 1.079691 8 C 4.141785 2.504278 1.333658 3.632745 4.088865 9 H 2.160590 3.919086 3.373649 1.080196 5.865382 10 H 4.779579 3.498346 2.130408 3.997777 5.167408 11 H 4.840984 2.806847 2.131550 4.534393 3.836094 12 H 4.568632 2.131878 2.787142 4.890072 1.800187 13 C 2.402316 2.496899 1.529293 1.504059 4.621365 14 H 3.372457 3.484028 2.227124 2.211396 5.602427 15 C 1.489759 1.505389 2.490815 2.409073 2.774960 16 H 2.176900 2.196577 3.468755 3.359369 2.508785 17 O 2.861876 2.860018 2.357390 2.389530 4.727150 18 S 2.691470 2.619378 3.029513 3.033488 3.884187 19 O 3.098517 3.856828 4.346450 3.610637 4.881278 6 7 8 9 10 6 H 0.000000 7 C 4.388652 0.000000 8 C 5.146423 3.009264 0.000000 9 H 2.597330 5.207376 4.329040 0.000000 10 H 5.789008 4.088090 1.081328 4.489146 0.000000 11 H 5.789447 2.804685 1.081859 5.276393 1.803716 12 H 5.337157 1.080960 2.790780 5.851682 3.823987 13 C 3.439157 3.767904 2.513338 2.239529 2.782190 14 H 4.336144 4.674067 2.707050 2.498047 2.521219 15 C 2.222464 2.494943 3.767002 3.441048 4.617630 16 H 2.445583 2.681242 4.664810 4.313986 5.592526 17 O 3.850046 4.025934 3.337504 3.162636 3.651530 18 S 3.475034 3.543966 4.188700 3.979636 4.826659 19 O 3.507045 4.751837 5.569047 4.353384 6.155831 11 12 13 14 15 11 H 0.000000 12 H 2.215297 0.000000 13 C 3.519524 4.252620 0.000000 14 H 3.788331 4.990852 1.107657 0.000000 15 C 4.259341 3.497649 2.640173 3.747464 0.000000 16 H 4.988845 3.761566 3.743596 4.850658 1.104152 17 O 4.228619 4.606053 1.454029 2.023156 2.674056 18 S 4.819517 4.372091 2.693658 3.587056 1.895336 19 O 6.239527 5.676951 3.719573 4.535960 2.695623 16 17 18 19 16 H 0.000000 17 O 3.667951 0.000000 18 S 2.505769 1.691240 0.000000 19 O 2.944655 2.695428 1.452973 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6129195 0.9908731 0.8766038 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9569250789 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_irc_pm6.chk" B after Tr= 0.000443 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.320904419421E-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=1.27D-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=9.32D-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 0.001122431 0.000869937 -0.000258372 2 6 -0.000275436 0.000362352 -0.001094194 3 6 -0.000855359 0.000072740 -0.001300288 4 6 0.001361134 0.000823797 0.000030306 5 1 -0.000002095 -0.000043726 0.000247228 6 1 0.000262436 0.000123187 0.000014089 7 6 0.000281406 0.000010904 0.002004431 8 6 0.000152277 -0.001159361 0.001890954 9 1 0.000315949 0.000164086 0.000075484 10 1 0.000021068 -0.000125169 0.000239771 11 1 0.000070222 -0.000181724 0.000305399 12 1 0.000045134 0.000032751 0.000345041 13 6 -0.001280374 0.000186347 -0.001361555 14 1 -0.000110332 0.000006230 -0.000091244 15 6 -0.000499031 0.000613494 -0.001254608 16 1 -0.000029628 0.000054070 -0.000074924 17 8 -0.003142882 -0.001541398 -0.000153194 18 16 0.001273252 0.004360543 -0.000453561 19 8 0.001289827 -0.004629060 0.000889237 ------------------------------------------------------------------- Cartesian Forces: Max 0.004629060 RMS 0.001190995 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 = 0.000000323 at pt 26 Maximum DWI gradient std dev = 0.010274050 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 = 4.23634 # 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 -0.503052 -0.392119 1.741860 2 6 0 1.083572 0.928245 0.338405 3 6 0 1.590165 -0.361027 -0.196906 4 6 0 -0.070738 -1.555200 1.227466 5 1 0 1.337338 3.028043 0.620905 6 1 0 -1.004534 -0.281509 2.697000 7 6 0 1.732321 2.093278 0.251735 8 6 0 2.791248 -0.548756 -0.744897 9 1 0 -0.157059 -2.524143 1.696820 10 1 0 3.115955 -1.492563 -1.161051 11 1 0 3.542809 0.226025 -0.817613 12 1 0 2.715264 2.196355 -0.185707 13 6 0 0.524028 -1.457210 -0.151505 14 1 0 0.843526 -2.422763 -0.590721 15 6 0 -0.311078 0.819174 0.894815 16 1 0 -0.674107 1.746394 1.372761 17 8 0 -0.516610 -1.002623 -1.055997 18 16 0 -1.275003 0.469734 -0.691187 19 8 0 -2.676177 0.389017 -0.312801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.496082 0.000000 3 C 2.853303 1.485065 0.000000 4 C 1.343226 2.879298 2.492685 0.000000 5 H 4.042410 2.133859 3.495502 4.832878 0.000000 6 H 1.084440 3.374413 3.887606 2.157266 4.554961 7 C 3.659858 1.336296 2.499020 4.185028 1.079853 8 C 4.130485 2.504243 1.333468 3.618578 4.095456 9 H 2.160386 3.911961 3.364232 1.080090 5.849579 10 H 4.768132 3.498465 2.130254 3.982956 5.174430 11 H 4.827214 2.806659 2.131367 4.518055 3.845093 12 H 4.557770 2.131951 2.793954 4.881908 1.800280 13 C 2.402945 2.498699 1.529812 1.504961 4.623373 14 H 3.373088 3.485707 2.227849 2.212317 5.605637 15 C 1.490493 1.505502 2.489870 2.409579 2.769730 16 H 2.176862 2.197429 3.468718 3.359417 2.500764 17 O 2.863722 2.869354 2.363933 2.391306 4.742931 18 S 2.694145 2.614033 3.023850 3.038395 3.884695 19 O 3.091000 3.853641 4.333320 3.597320 4.893318 6 7 8 9 10 6 H 0.000000 7 C 4.371419 0.000000 8 C 5.130890 3.015783 0.000000 9 H 2.597688 5.194093 4.307743 0.000000 10 H 5.773182 4.094956 1.081384 4.465892 0.000000 11 H 5.769612 2.812118 1.081858 5.251173 1.803802 12 H 5.318525 1.080814 2.802517 5.837572 3.836661 13 C 3.439877 3.772073 2.513501 2.240208 2.781819 14 H 4.336981 4.679136 2.707267 2.498858 2.520809 15 C 2.222668 2.492463 3.766207 3.441613 4.616846 16 H 2.444418 2.677297 4.664855 4.313912 5.592460 17 O 3.852669 4.043817 3.353312 3.165802 3.666961 18 S 3.480995 3.545278 4.192208 3.989445 4.832380 19 O 3.507548 4.760048 5.564068 4.344080 6.148874 11 12 13 14 15 11 H 0.000000 12 H 2.228527 0.000000 13 C 3.519945 4.260425 0.000000 14 H 3.788626 5.000369 1.107828 0.000000 15 C 4.258718 3.496127 2.640854 3.748344 0.000000 16 H 4.989151 3.757542 3.744595 4.851838 1.104517 17 O 4.247974 4.629889 1.451786 2.020705 2.677098 18 S 4.825628 4.377095 2.690889 3.586753 1.888561 19 O 6.241568 5.687729 3.698091 4.513497 2.690179 16 17 18 19 16 H 0.000000 17 O 3.671616 0.000000 18 S 2.500163 1.695902 0.000000 19 O 2.948199 2.674459 1.453608 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6141824 0.9922345 0.8769247 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0268410981 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_irc_pm6.chk" B after Tr= 0.000497 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.326961469063E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-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=8.38D-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=7.51D-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 0.000980095 0.000756344 -0.000117330 2 6 0.000063732 0.000404192 -0.000693469 3 6 -0.000459664 0.000132661 -0.001002739 4 6 0.000866831 0.000702171 -0.000130907 5 1 0.000064151 -0.000048769 0.000216850 6 1 0.000199146 0.000091166 0.000013083 7 6 0.000611243 -0.000045740 0.001560627 8 6 0.000126121 -0.000953786 0.001520567 9 1 0.000184818 0.000112932 0.000021706 10 1 0.000007117 -0.000100455 0.000194623 11 1 0.000049190 -0.000160911 0.000240841 12 1 0.000063396 0.000012988 0.000218309 13 6 -0.000924959 0.000316477 -0.001008050 14 1 -0.000089501 0.000021061 -0.000076287 15 6 -0.000087699 0.000576589 -0.000745014 16 1 0.000002131 0.000050889 -0.000051700 17 8 -0.002235755 -0.000617089 -0.000146739 18 16 -0.000076904 0.002413048 -0.000488615 19 8 0.000656512 -0.003663767 0.000474244 ------------------------------------------------------------------- Cartesian Forces: Max 0.003663767 RMS 0.000832551 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 = 0.000000160 at pt 25 Maximum DWI gradient std dev = 0.012486260 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 = 0.30205 NET REACTION COORDINATE UP TO THIS POINT = 4.53839 # 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 -0.494940 -0.385602 1.740776 2 6 0 1.084214 0.930854 0.333313 3 6 0 1.585855 -0.359646 -0.203854 4 6 0 -0.064695 -1.549104 1.225912 5 1 0 1.346301 3.025424 0.642104 6 1 0 -0.986775 -0.272656 2.700518 7 6 0 1.739440 2.093244 0.264194 8 6 0 2.793613 -0.556870 -0.733142 9 1 0 -0.142597 -2.516561 1.699589 10 1 0 3.117567 -1.503617 -1.143279 11 1 0 3.551727 0.212374 -0.795734 12 1 0 2.725268 2.197032 -0.166301 13 6 0 0.517222 -1.454034 -0.159516 14 1 0 0.835140 -2.420319 -0.598657 15 6 0 -0.311139 0.824229 0.888818 16 1 0 -0.673133 1.751781 1.367269 17 8 0 -0.528748 -1.004870 -1.057550 18 16 0 -1.276253 0.475790 -0.692513 19 8 0 -2.674793 0.366791 -0.309851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.491532 0.000000 3 C 2.848152 1.485120 0.000000 4 C 1.343106 2.875224 2.486635 0.000000 5 H 4.028938 2.133369 3.497389 4.822659 0.000000 6 H 1.084326 3.367653 3.880898 2.157317 4.534053 7 C 3.649305 1.336133 2.501865 4.176901 1.079969 8 C 4.118760 2.504534 1.333312 3.604489 4.101078 9 H 2.160285 3.905950 3.356028 1.080006 5.835125 10 H 4.755832 3.498785 2.130101 3.967609 5.180462 11 H 4.813208 2.807059 2.131240 4.502040 3.852860 12 H 4.547162 2.132108 2.799335 4.873980 1.800362 13 C 2.403566 2.500410 1.530237 1.505681 4.625527 14 H 3.373742 3.487257 2.228411 2.213090 5.608644 15 C 1.491076 1.505644 2.488791 2.409788 2.766447 16 H 2.177077 2.198011 3.468368 3.359467 2.495224 17 O 2.866229 2.878051 2.369949 2.392850 4.758981 18 S 2.696914 2.613658 3.021325 3.041122 3.893536 19 O 3.085924 3.855121 4.323433 3.583550 4.913628 6 7 8 9 10 6 H 0.000000 7 C 4.354929 0.000000 8 C 5.114893 3.021434 0.000000 9 H 2.598000 5.181962 4.287178 0.000000 10 H 5.756358 4.100930 1.081429 4.442592 0.000000 11 H 5.749524 2.818777 1.081847 5.227022 1.803860 12 H 5.300686 1.080720 2.812465 5.824445 3.847492 13 C 3.440560 3.775782 2.513146 2.240669 2.780655 14 H 4.337785 4.683431 2.706685 2.499433 2.519212 15 C 2.223038 2.491070 3.765325 3.441894 4.615660 16 H 2.444231 2.674674 4.664753 4.314006 5.591947 17 O 3.856035 4.060788 3.368090 3.167986 3.681265 18 S 3.486636 3.553288 4.199029 3.995184 4.840134 19 O 3.510074 4.774476 5.561995 4.331695 6.143653 11 12 13 14 15 11 H 0.000000 12 H 2.240109 0.000000 13 C 3.519931 4.266825 0.000000 14 H 3.788108 5.007939 1.107982 0.000000 15 C 4.258382 3.495373 2.641149 3.748817 0.000000 16 H 4.989769 3.754892 3.745032 4.852439 1.104675 17 O 4.266206 4.651358 1.449920 2.018481 2.679797 18 S 4.836263 4.387682 2.687910 3.585280 1.885063 19 O 6.247358 5.703600 3.677902 4.491216 2.689408 16 17 18 19 16 H 0.000000 17 O 3.674197 0.000000 18 S 2.496920 1.698343 0.000000 19 O 2.955938 2.654434 1.454038 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6167464 0.9921803 0.8764035 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0611933562 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.331331131129E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-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=9.09D-07 Max=7.60D-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=1.70D-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 0.000738204 0.000650790 -0.000108180 2 6 0.000207598 0.000387632 -0.000461650 3 6 -0.000130847 0.000126512 -0.000672981 4 6 0.000476043 0.000583921 -0.000208839 5 1 0.000092629 -0.000048261 0.000153822 6 1 0.000149334 0.000073331 -0.000001038 7 6 0.000757154 -0.000157268 0.001158230 8 6 0.000106524 -0.000725160 0.001158428 9 1 0.000098008 0.000077445 -0.000003076 10 1 -0.000002133 -0.000073953 0.000146491 11 1 0.000027651 -0.000135100 0.000177333 12 1 0.000074886 -0.000019256 0.000156581 13 6 -0.000582629 0.000328238 -0.000708793 14 1 -0.000060654 0.000023726 -0.000054603 15 6 0.000032798 0.000499174 -0.000555496 16 1 0.000011108 0.000047075 -0.000047008 17 8 -0.001294622 -0.000077341 -0.000257040 18 16 -0.000889268 0.001163381 -0.000196111 19 8 0.000188217 -0.002724885 0.000323930 ------------------------------------------------------------------- Cartesian Forces: Max 0.002724885 RMS 0.000584967 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 = 0.017218725 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 = 0.30186 NET REACTION COORDINATE UP TO THIS POINT = 4.84025 # 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 -0.487190 -0.377930 1.739003 2 6 0 1.086123 0.933750 0.328556 3 6 0 1.583249 -0.358160 -0.209615 4 6 0 -0.060482 -1.542256 1.223215 5 1 0 1.360582 3.022654 0.662143 6 1 0 -0.969918 -0.262527 2.702939 7 6 0 1.750079 2.091979 0.276713 8 6 0 2.796826 -0.565274 -0.721209 9 1 0 -0.132716 -2.508522 1.700082 10 1 0 3.119220 -1.515127 -1.125454 11 1 0 3.561496 0.198106 -0.774487 12 1 0 2.739316 2.193797 -0.146302 13 6 0 0.511591 -1.450046 -0.167121 14 1 0 0.827628 -2.417151 -0.606112 15 6 0 -0.310484 0.830181 0.882183 16 1 0 -0.671158 1.758559 1.360165 17 8 0 -0.537473 -1.003987 -1.060665 18 16 0 -1.280728 0.479544 -0.693193 19 8 0 -2.676074 0.344253 -0.306043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.487003 0.000000 3 C 2.843276 1.485192 0.000000 4 C 1.343045 2.871537 2.481317 0.000000 5 H 4.017196 2.133103 3.498492 4.813795 0.000000 6 H 1.084213 3.360964 3.874375 2.157398 4.515361 7 C 3.639247 1.336046 2.503504 4.169132 1.080010 8 C 4.107616 2.505112 1.333190 3.591586 4.104837 9 H 2.160228 3.900755 3.348960 1.079949 5.822470 10 H 4.743893 3.499232 2.129915 3.953161 5.184570 11 H 4.800136 2.808086 2.131191 4.487582 3.858238 12 H 4.536354 2.132195 2.802319 4.865444 1.800416 13 C 2.404226 2.501653 1.530513 1.506254 4.627474 14 H 3.374423 3.488404 2.228815 2.213734 5.611059 15 C 1.491609 1.505902 2.488051 2.409825 2.765469 16 H 2.177602 2.198309 3.468005 3.359622 2.492616 17 O 2.869253 2.884584 2.374624 2.394443 4.773313 18 S 2.698248 2.617682 3.022906 3.041265 3.909075 19 O 3.081391 3.860615 4.317929 3.569155 4.940223 6 7 8 9 10 6 H 0.000000 7 C 4.339200 0.000000 8 C 5.099491 3.025314 0.000000 9 H 2.598292 5.170639 4.268616 0.000000 10 H 5.739917 4.105098 1.081467 4.421038 0.000000 11 H 5.730479 2.823651 1.081807 5.205432 1.803871 12 H 5.283003 1.080694 2.818919 5.811154 3.854761 13 C 3.441266 3.778463 2.512396 2.240970 2.778914 14 H 4.338594 4.686422 2.705630 2.499828 2.516894 15 C 2.223515 2.490913 3.764776 3.442019 4.614535 16 H 2.444809 2.673467 4.664679 4.314330 5.591268 17 O 3.860244 4.075105 3.380126 3.170044 3.692812 18 S 3.490127 3.567416 4.209380 3.996778 4.850268 19 O 3.511855 4.794265 5.563474 4.316426 6.141185 11 12 13 14 15 11 H 0.000000 12 H 2.247973 0.000000 13 C 3.519548 4.270924 0.000000 14 H 3.787077 5.012666 1.108099 0.000000 15 C 4.258673 3.495499 2.641265 3.749064 0.000000 16 H 4.990702 3.753693 3.745216 4.852747 1.104735 17 O 4.281176 4.668965 1.448422 2.016718 2.681483 18 S 4.851077 4.404374 2.685605 3.583795 1.883117 19 O 6.256842 5.724752 3.660603 4.471165 2.691472 16 17 18 19 16 H 0.000000 17 O 3.675588 0.000000 18 S 2.494741 1.699508 0.000000 19 O 2.965838 2.638336 1.454365 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6211780 0.9907444 0.8750025 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0674015045 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.334466945563E-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=8.46D-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=7.02D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.03D-08 Max=4.27D-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 0.000454551 0.000538251 -0.000147651 2 6 0.000254592 0.000327594 -0.000315492 3 6 0.000075502 0.000076522 -0.000402550 4 6 0.000203905 0.000471834 -0.000211945 5 1 0.000089818 -0.000041840 0.000097483 6 1 0.000096525 0.000058818 -0.000015623 7 6 0.000718571 -0.000254162 0.000815505 8 6 0.000102119 -0.000511321 0.000838761 9 1 0.000043546 0.000053644 -0.000009854 10 1 -0.000002697 -0.000049059 0.000105596 11 1 0.000012334 -0.000102210 0.000122058 12 1 0.000064832 -0.000042156 0.000119676 13 6 -0.000318818 0.000276993 -0.000463392 14 1 -0.000038283 0.000019558 -0.000035138 15 6 0.000053422 0.000411156 -0.000463383 16 1 0.000012962 0.000040984 -0.000045625 17 8 -0.000576076 0.000216736 -0.000349938 18 16 -0.001214690 0.000449731 -0.000023232 19 8 -0.000032114 -0.001941074 0.000384745 ------------------------------------------------------------------- Cartesian Forces: Max 0.001941074 RMS 0.000428658 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 = 0.023005364 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 = 0.30167 NET REACTION COORDINATE UP TO THIS POINT = 5.14192 # 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 -0.481393 -0.369419 1.735968 2 6 0 1.088941 0.936363 0.324150 3 6 0 1.582557 -0.357080 -0.213730 4 6 0 -0.058591 -1.534919 1.219665 5 1 0 1.377831 3.019679 0.679226 6 1 0 -0.956951 -0.251362 2.703014 7 6 0 1.762868 2.089372 0.288501 8 6 0 2.800909 -0.573344 -0.709724 9 1 0 -0.127770 -2.500133 1.699041 10 1 0 3.121565 -1.526127 -1.108470 11 1 0 3.571370 0.184625 -0.755121 12 1 0 2.756122 2.186954 -0.126067 13 6 0 0.507429 -1.445766 -0.173817 14 1 0 0.821244 -2.413885 -0.612338 15 6 0 -0.309563 0.836734 0.874544 16 1 0 -0.668529 1.766496 1.351162 17 8 0 -0.541906 -1.000138 -1.065617 18 16 0 -1.287751 0.481296 -0.693502 19 8 0 -2.679001 0.322347 -0.299467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.482790 0.000000 3 C 2.839255 1.485250 0.000000 4 C 1.343026 2.868102 2.476953 0.000000 5 H 4.007418 2.133012 3.498826 4.806219 0.000000 6 H 1.084099 3.354900 3.868808 2.157520 4.499626 7 C 3.630085 1.335993 2.503972 4.161762 1.079995 8 C 4.098353 2.505782 1.333102 3.581049 4.106597 9 H 2.160175 3.896180 3.343141 1.079919 5.811642 10 H 4.733931 3.499688 2.129736 3.941279 5.186599 11 H 4.789298 2.809340 2.131180 4.475850 3.860893 12 H 4.525894 2.132173 2.803042 4.856536 1.800448 13 C 2.404905 2.502133 1.530598 1.506691 4.628767 14 H 3.375091 3.488959 2.229110 2.214255 5.612623 15 C 1.492107 1.506211 2.487901 2.409737 2.765989 16 H 2.178355 2.198312 3.467831 3.359860 2.491897 17 O 2.872341 2.888106 2.377515 2.396267 4.784224 18 S 2.697454 2.625142 3.028485 3.039106 3.928498 19 O 3.074251 3.868243 4.316231 3.552991 4.969036 6 7 8 9 10 6 H 0.000000 7 C 4.325081 0.000000 8 C 5.086449 3.027216 0.000000 9 H 2.598552 5.160202 4.253449 0.000000 10 H 5.725969 4.107240 1.081487 4.403292 0.000000 11 H 5.714410 2.826285 1.081753 5.187916 1.803844 12 H 5.266497 1.080714 2.821684 5.797985 3.858190 13 C 3.441971 3.779823 2.511646 2.241152 2.777362 14 H 4.339359 4.688015 2.704838 2.500108 2.515101 15 C 2.224043 2.491489 3.764738 3.442023 4.613902 16 H 2.445903 2.673048 4.664665 4.314808 5.590704 17 O 3.864648 4.085424 3.388691 3.172511 3.701286 18 S 3.490349 3.585599 4.222519 3.994839 4.862510 19 O 3.508488 4.816459 5.567763 4.297582 6.141490 11 12 13 14 15 11 H 0.000000 12 H 2.251590 0.000000 13 C 3.519066 4.272652 0.000000 14 H 3.786269 5.014770 1.108167 0.000000 15 C 4.259424 3.496103 2.641276 3.749141 0.000000 16 H 4.991542 3.753295 3.745273 4.852869 1.104754 17 O 4.291750 4.681591 1.447410 2.015520 2.681847 18 S 4.868559 4.425399 2.684458 3.582809 1.882009 19 O 6.268471 5.748685 3.646279 4.453826 2.693906 16 17 18 19 16 H 0.000000 17 O 3.675748 0.000000 18 S 2.493157 1.699824 0.000000 19 O 2.975255 2.627380 1.454684 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6274151 0.9883537 0.8730049 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0625270618 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_irc_pm6.chk" B after Tr= 0.000650 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.336746529723E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-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=8.35D-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=6.65D-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=4.21D-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 0.000211322 0.000421245 -0.000177312 2 6 0.000248119 0.000255303 -0.000212699 3 6 0.000154943 0.000026833 -0.000215150 4 6 0.000025908 0.000363581 -0.000185656 5 1 0.000071253 -0.000032492 0.000057522 6 1 0.000049094 0.000045561 -0.000020526 7 6 0.000570502 -0.000277141 0.000539689 8 6 0.000098900 -0.000345752 0.000586329 9 1 0.000010347 0.000036933 -0.000010030 10 1 -0.000000352 -0.000030595 0.000073598 11 1 0.000005963 -0.000070373 0.000080796 12 1 0.000039963 -0.000048001 0.000090721 13 6 -0.000159188 0.000211631 -0.000291459 14 1 -0.000024190 0.000014426 -0.000020972 15 6 0.000048403 0.000324174 -0.000389248 16 1 0.000012248 0.000032598 -0.000042469 17 8 -0.000157625 0.000330239 -0.000377390 18 16 -0.001161971 0.000100267 0.000015119 19 8 -0.000043641 -0.001358437 0.000499137 ------------------------------------------------------------------- Cartesian Forces: Max 0.001358437 RMS 0.000325196 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 = 0.027888292 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 = 0.30187 NET REACTION COORDINATE UP TO THIS POINT = 5.44379 # 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 -0.478354 -0.360589 1.731623 2 6 0 1.092314 0.938484 0.320191 3 6 0 1.583368 -0.356588 -0.216211 4 6 0 -0.059316 -1.527503 1.215427 5 1 0 1.395358 3.016747 0.692650 6 1 0 -0.949411 -0.239805 2.700421 7 6 0 1.776039 2.086016 0.298786 8 6 0 2.805558 -0.580814 -0.698908 9 1 0 -0.127941 -2.491797 1.696713 10 1 0 3.124625 -1.536181 -1.092724 11 1 0 3.580855 0.172501 -0.737808 12 1 0 2.773455 2.178254 -0.106991 13 6 0 0.504441 -1.441545 -0.179529 14 1 0 0.815827 -2.410850 -0.617208 15 6 0 -0.308515 0.843538 0.866183 16 1 0 -0.665527 1.775101 1.340762 17 8 0 -0.542605 -0.994073 -1.072225 18 16 0 -1.295974 0.481653 -0.693800 19 8 0 -2.681954 0.301413 -0.289125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.479260 0.000000 3 C 2.836330 1.485285 0.000000 4 C 1.343034 2.865099 2.473669 0.000000 5 H 3.999582 2.133011 3.498680 4.799956 0.000000 6 H 1.083999 3.350001 3.864628 2.157695 4.487117 7 C 3.622317 1.335952 2.503729 4.155271 1.079957 8 C 4.091462 2.506399 1.333050 3.573290 4.107012 9 H 2.160106 3.892386 3.338709 1.079912 5.802814 10 H 4.726564 3.500083 2.129598 3.932571 5.187203 11 H 4.781156 2.810503 2.131186 4.467212 3.861651 12 H 4.516689 2.132075 2.802438 4.848300 1.800458 13 C 2.405588 2.501971 1.530543 1.507021 4.629341 14 H 3.375720 3.489012 2.229330 2.214662 5.613412 15 C 1.492566 1.506468 2.488192 2.409545 2.766972 16 H 2.179215 2.198067 3.467822 3.360119 2.491783 17 O 2.875238 2.889041 2.378846 2.398221 4.791363 18 S 2.694541 2.634538 3.036667 3.034992 3.948698 19 O 3.062275 3.875852 4.316394 3.533673 4.996139 6 7 8 9 10 6 H 0.000000 7 C 4.313395 0.000000 8 C 5.076566 3.027753 0.000000 9 H 2.598791 5.151283 4.242201 0.000000 10 H 5.715445 4.107955 1.081490 4.390142 0.000000 11 H 5.702169 2.827265 1.081703 5.174992 1.803803 12 H 5.252457 1.080741 2.822030 5.786262 3.859018 13 C 3.442671 3.780137 2.511126 2.241254 2.776373 14 H 4.340066 4.688588 2.704577 2.500296 2.514301 15 C 2.224592 2.492199 3.765068 3.441925 4.613765 16 H 2.447266 2.672757 4.664657 4.315336 5.590322 17 O 3.868755 4.091788 3.394163 3.175238 3.707138 18 S 3.487312 3.605062 4.236912 3.990020 4.875704 19 O 3.497429 4.837784 5.573064 4.274173 6.143198 11 12 13 14 15 11 H 0.000000 12 H 2.252303 0.000000 13 C 3.518685 4.272778 0.000000 14 H 3.785977 5.015227 1.108186 0.000000 15 C 4.260314 3.496723 2.641215 3.749084 0.000000 16 H 4.992048 3.753015 3.745254 4.852859 1.104759 17 O 4.298331 4.689518 1.446873 2.014854 2.681237 18 S 4.886816 4.447814 2.684150 3.582198 1.881378 19 O 6.280185 5.772105 3.633597 4.438297 2.694782 16 17 18 19 16 H 0.000000 17 O 3.675042 0.000000 18 S 2.491969 1.699569 0.000000 19 O 2.982326 2.620753 1.455057 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6348312 0.9857043 0.8708519 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0655082702 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_irc_pm6.chk" B after Tr= 0.000565 0.000010 0.000453 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.338418226035E-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=8.77D-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=4.11D-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 0.000059751 0.000306215 -0.000172254 2 6 0.000206992 0.000185864 -0.000138462 3 6 0.000154019 -0.000003023 -0.000101711 4 6 -0.000072818 0.000262827 -0.000156388 5 1 0.000049660 -0.000022189 0.000030815 6 1 0.000017799 0.000032975 -0.000018143 7 6 0.000397499 -0.000231184 0.000325072 8 6 0.000081028 -0.000231700 0.000407088 9 1 -0.000007887 0.000024702 -0.000009661 10 1 0.000000644 -0.000018916 0.000050576 11 1 0.000003074 -0.000046747 0.000053410 12 1 0.000016113 -0.000041084 0.000064262 13 6 -0.000081104 0.000153426 -0.000186567 14 1 -0.000015873 0.000010759 -0.000012323 15 6 0.000039846 0.000243264 -0.000304084 16 1 0.000010693 0.000023294 -0.000035520 17 8 0.000027321 0.000330301 -0.000342742 18 16 -0.000930103 -0.000039257 0.000021730 19 8 0.000043346 -0.000939525 0.000524902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000939525 RMS 0.000244058 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 = 0.000000038 at pt 17 Maximum DWI gradient std dev = 0.032098735 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 = 0.30230 NET REACTION COORDINATE UP TO THIS POINT = 5.74609 # 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 -0.477712 -0.351953 1.726361 2 6 0 1.095921 0.940222 0.316638 3 6 0 1.585037 -0.356604 -0.217335 4 6 0 -0.062445 -1.520392 1.210501 5 1 0 1.411476 3.014274 0.702169 6 1 0 -0.946535 -0.228587 2.695829 7 6 0 1.788358 2.082641 0.306906 8 6 0 2.810447 -0.587886 -0.688339 9 1 0 -0.132716 -2.483980 1.692984 10 1 0 3.128082 -1.545549 -1.077695 11 1 0 3.589907 0.161340 -0.721586 12 1 0 2.789622 2.169357 -0.090571 13 6 0 0.502077 -1.437498 -0.184608 14 1 0 0.810999 -2.408041 -0.621246 15 6 0 -0.307310 0.850316 0.857728 16 1 0 -0.662255 1.783851 1.329970 17 8 0 -0.540769 -0.986511 -1.080117 18 16 0 -1.304303 0.481315 -0.694081 19 8 0 -2.683878 0.281221 -0.275531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.476561 0.000000 3 C 2.834238 1.485301 0.000000 4 C 1.343059 2.862765 2.471298 0.000000 5 H 3.993680 2.133049 3.498346 4.795210 0.000000 6 H 1.083920 3.346384 3.861576 2.157910 4.477839 7 C 3.616238 1.335922 2.503215 4.150158 1.079913 8 C 4.086371 2.506929 1.333029 3.567726 4.106847 9 H 2.160017 3.889606 3.335524 1.079921 5.796295 10 H 4.721138 3.500414 2.129506 3.926313 5.187160 11 H 4.775085 2.811501 2.131206 4.461038 3.861589 12 H 4.509292 2.131951 2.801352 4.841624 1.800446 13 C 2.406282 2.501490 1.530426 1.507278 4.629433 14 H 3.376319 3.488792 2.229500 2.214977 5.613688 15 C 1.492988 1.506624 2.488652 2.409288 2.767875 16 H 2.180101 2.197665 3.467855 3.360367 2.491673 17 O 2.878013 2.888248 2.379123 2.400157 4.795214 18 S 2.690006 2.644470 3.045928 3.029270 3.967474 19 O 3.045595 3.882245 4.316693 3.510842 5.019701 6 7 8 9 10 6 H 0.000000 7 C 4.304459 0.000000 8 C 5.069181 3.027688 0.000000 9 H 2.598999 5.144489 4.234156 0.000000 10 H 5.707572 4.108009 1.081484 4.380653 0.000000 11 H 5.692984 2.827503 1.081667 5.165829 1.803764 12 H 5.241472 1.080757 2.821374 5.777082 3.858691 13 C 3.443380 3.779879 2.510807 2.241303 2.775820 14 H 4.340730 4.688595 2.704673 2.500406 2.514182 15 C 2.225142 2.492760 3.765521 3.441753 4.613886 16 H 2.448732 2.672348 4.664586 4.315851 5.590027 17 O 3.872579 4.094919 3.397504 3.177894 3.711198 18 S 3.481875 3.623642 4.251399 3.982922 4.888903 19 O 3.479547 4.856464 5.577935 4.246153 6.144870 11 12 13 14 15 11 H 0.000000 12 H 2.251837 0.000000 13 C 3.518426 4.272131 0.000000 14 H 3.786042 5.014891 1.108169 0.000000 15 C 4.261128 3.497159 2.641148 3.748982 0.000000 16 H 4.992224 3.752600 3.745224 4.852801 1.104756 17 O 4.302161 4.693635 1.446670 2.014593 2.680239 18 S 4.904736 4.469221 2.684104 3.581646 1.881029 19 O 6.290764 5.792967 3.621129 4.423326 2.693737 16 17 18 19 16 H 0.000000 17 O 3.673988 0.000000 18 S 2.491106 1.698977 0.000000 19 O 2.987054 2.616758 1.455489 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6427468 0.9833144 0.8688482 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0861379156 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_irc_pm6.chk" B after Tr= 0.000448 0.000018 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.339609306727E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-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=3.94D-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 -0.000003723 0.000196211 -0.000135077 2 6 0.000148565 0.000122594 -0.000086718 3 6 0.000126773 -0.000017650 -0.000042690 4 6 -0.000100403 0.000171539 -0.000124055 5 1 0.000030668 -0.000013047 0.000012747 6 1 0.000003507 0.000020983 -0.000013519 7 6 0.000241324 -0.000157107 0.000159740 8 6 0.000049289 -0.000151990 0.000287074 9 1 -0.000013846 0.000015982 -0.000009568 10 1 -0.000000132 -0.000011024 0.000035045 11 1 -0.000000667 -0.000031623 0.000036304 12 1 0.000000301 -0.000028958 0.000039515 13 6 -0.000045865 0.000106249 -0.000123460 14 1 -0.000010972 0.000008448 -0.000007948 15 6 0.000029641 0.000164786 -0.000207782 16 1 0.000008681 0.000014202 -0.000025465 17 8 0.000076510 0.000275317 -0.000264029 18 16 -0.000673573 -0.000068310 0.000044782 19 8 0.000133924 -0.000616603 0.000425102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000673573 RMS 0.000172239 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 = 0.038795425 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 = 0.30268 NET REACTION COORDINATE UP TO THIS POINT = 6.04878 # 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 -0.478443 -0.344088 1.720692 2 6 0 1.099462 0.941697 0.313237 3 6 0 1.587140 -0.357067 -0.217357 4 6 0 -0.067282 -1.513987 1.204763 5 1 0 1.425296 3.012669 0.707016 6 1 0 -0.946316 -0.218566 2.690274 7 6 0 1.799048 2.079772 0.311879 8 6 0 2.815651 -0.595079 -0.676786 9 1 0 -0.140783 -2.477191 1.687571 10 1 0 3.132031 -1.554920 -1.061748 11 1 0 3.599028 0.150248 -0.704315 12 1 0 2.803489 2.161284 -0.078634 13 6 0 0.499885 -1.433587 -0.189652 14 1 0 0.806273 -2.405243 -0.625502 15 6 0 -0.305873 0.856761 0.849861 16 1 0 -0.658581 1.792174 1.320016 17 8 0 -0.537488 -0.977656 -1.088967 18 16 0 -1.312301 0.480994 -0.694009 19 8 0 -2.684593 0.261458 -0.259975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.474663 0.000000 3 C 2.832462 1.485311 0.000000 4 C 1.343093 2.861205 2.469413 0.000000 5 H 3.989934 2.133109 3.497968 4.792301 0.000000 6 H 1.083858 3.343908 3.859002 2.158137 4.471994 7 C 3.612038 1.335903 2.502635 4.146750 1.079870 8 C 4.081906 2.507415 1.333028 3.563134 4.106561 9 H 2.159917 3.887904 3.333076 1.079939 5.792465 10 H 4.716313 3.500717 2.129445 3.921014 5.186940 11 H 4.769780 2.812407 2.131241 4.456017 3.861402 12 H 4.503948 2.131822 2.800150 4.836946 1.800422 13 C 2.406979 2.500873 1.530289 1.507493 4.629210 14 H 3.376905 3.488438 2.229655 2.215245 5.613605 15 C 1.493374 1.506700 2.489143 2.409009 2.768626 16 H 2.180965 2.197187 3.467855 3.360598 2.491570 17 O 2.880813 2.886122 2.378840 2.402071 4.795912 18 S 2.684560 2.653939 3.055536 3.022476 3.983300 19 O 3.026024 3.887206 4.316491 3.485395 5.039387 6 7 8 9 10 6 H 0.000000 7 C 4.298388 0.000000 8 C 5.062731 3.027502 0.000000 9 H 2.599169 5.140174 4.227651 0.000000 10 H 5.700563 4.107881 1.081474 4.372717 0.000000 11 H 5.685016 2.827657 1.081642 5.158560 1.803730 12 H 5.233696 1.080762 2.820545 5.770933 3.858060 13 C 3.444088 3.779292 2.510611 2.241324 2.775511 14 H 4.341370 4.688245 2.704981 2.500481 2.514459 15 C 2.225671 2.493166 3.765953 3.441547 4.614069 16 H 2.450198 2.671890 4.664385 4.316328 5.589686 17 O 3.876341 4.095075 3.399971 3.180432 3.714747 18 S 3.475154 3.639835 4.265937 3.974322 4.902272 19 O 3.457745 4.871994 5.582121 4.214748 6.146152 11 12 13 14 15 11 H 0.000000 12 H 2.251361 0.000000 13 C 3.518252 4.271067 0.000000 14 H 3.786320 5.014091 1.108131 0.000000 15 C 4.261792 3.497430 2.641122 3.748898 0.000000 16 H 4.992102 3.752119 3.745221 4.852747 1.104739 17 O 4.304752 4.694236 1.446646 2.014571 2.679139 18 S 4.922464 4.487961 2.684030 3.580980 1.880860 19 O 6.300293 5.810445 3.608188 4.408066 2.691548 16 17 18 19 16 H 0.000000 17 O 3.672850 0.000000 18 S 2.490550 1.698231 0.000000 19 O 2.990684 2.613941 1.455942 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6507772 0.9813718 0.8670651 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1241991570 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_irc_pm6.chk" B after Tr= 0.000348 0.000006 0.000233 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340373919878E-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=6.30D-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 -0.000010466 0.000092624 -0.000081203 2 6 0.000085905 0.000064435 -0.000052129 3 6 0.000105677 -0.000025910 -0.000020624 4 6 -0.000075015 0.000089373 -0.000085276 5 1 0.000015161 -0.000006017 0.000000404 6 1 0.000000013 0.000009816 -0.000008077 7 6 0.000110871 -0.000080658 0.000035045 8 6 0.000006559 -0.000087384 0.000205692 9 1 -0.000010942 0.000009607 -0.000008780 10 1 -0.000002197 -0.000004106 0.000024674 11 1 -0.000007230 -0.000022316 0.000025512 12 1 -0.000007941 -0.000015903 0.000017525 13 6 -0.000024663 0.000067240 -0.000082138 14 1 -0.000007404 0.000006887 -0.000006086 15 6 0.000016180 0.000087244 -0.000111374 16 1 0.000006032 0.000005974 -0.000014120 17 8 0.000058002 0.000194412 -0.000159124 18 16 -0.000444628 -0.000050165 0.000077247 19 8 0.000186086 -0.000335153 0.000242831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444628 RMS 0.000106542 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 = 0.056303698 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 = 0.30260 NET REACTION COORDINATE UP TO THIS POINT = 6.35138 # 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 -0.479153 -0.338613 1.715188 2 6 0 1.102374 0.942860 0.309405 3 6 0 1.589604 -0.358130 -0.216177 4 6 0 -0.072677 -1.509505 1.197695 5 1 0 1.434500 3.012879 0.703346 6 1 0 -0.946254 -0.212093 2.684959 7 6 0 1.806218 2.078286 0.310413 8 6 0 2.822063 -0.603176 -0.661171 9 1 0 -0.150147 -2.472949 1.679438 10 1 0 3.137834 -1.565281 -1.040918 11 1 0 3.609518 0.138069 -0.681128 12 1 0 2.812425 2.155681 -0.076357 13 6 0 0.497670 -1.429878 -0.195672 14 1 0 0.801285 -2.402085 -0.632107 15 6 0 -0.304064 0.861910 0.843850 16 1 0 -0.654157 1.798606 1.313319 17 8 0 -0.533708 -0.967197 -1.098484 18 16 0 -1.319702 0.481640 -0.692824 19 8 0 -2.684465 0.243188 -0.243994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.473788 0.000000 3 C 2.830249 1.485330 0.000000 4 C 1.343135 2.860752 2.467362 0.000000 5 H 3.989786 2.133184 3.497611 4.792486 0.000000 6 H 1.083811 3.342761 3.855968 2.158326 4.471602 7 C 3.610779 1.335886 2.502067 4.146054 1.079831 8 C 4.076163 2.507903 1.333050 3.557574 4.106470 9 H 2.159841 3.887615 3.330548 1.079954 5.792941 10 H 4.709929 3.501035 2.129420 3.914317 5.186845 11 H 4.763065 2.813292 2.131301 4.450060 3.861607 12 H 4.501736 2.131671 2.798944 4.835350 1.800390 13 C 2.407578 2.500132 1.530159 1.507683 4.628605 14 H 3.377459 3.487945 2.229842 2.215554 5.613041 15 C 1.493701 1.506735 2.489604 2.408809 2.769298 16 H 2.181704 2.196713 3.467756 3.360817 2.491789 17 O 2.883548 2.882228 2.378630 2.403972 4.791810 18 S 2.679153 2.661511 3.065366 3.015591 3.992755 19 O 3.006708 3.890494 4.316251 3.460034 5.053169 6 7 8 9 10 6 H 0.000000 7 C 4.296558 0.000000 8 C 5.054676 3.027566 0.000000 9 H 2.599294 5.139585 4.220016 0.000000 10 H 5.691490 4.107905 1.081465 4.362914 0.000000 11 H 5.675228 2.828336 1.081632 5.150220 1.803701 12 H 5.230572 1.080755 2.820176 5.769217 3.857698 13 C 3.444700 3.778312 2.510563 2.241362 2.775471 14 H 4.341991 4.687426 2.705635 2.500697 2.515318 15 C 2.226112 2.493475 3.766196 3.441393 4.614138 16 H 2.451454 2.671608 4.663826 4.316741 5.589040 17 O 3.880054 4.090870 3.403667 3.182964 3.720381 18 S 3.468450 3.650636 4.281594 3.965486 4.917386 19 O 3.436194 4.882745 5.586790 4.183272 6.148562 11 12 13 14 15 11 H 0.000000 12 H 2.252080 0.000000 13 C 3.518199 4.269492 0.000000 14 H 3.786945 5.012661 1.108081 0.000000 15 C 4.262115 3.497588 2.641151 3.748854 0.000000 16 H 4.991405 3.751785 3.745247 4.852710 1.104702 17 O 4.308377 4.689746 1.446680 2.014600 2.677878 18 S 4.941193 4.500768 2.684009 3.580244 1.880822 19 O 6.310021 5.822502 3.595479 4.393012 2.689337 16 17 18 19 16 H 0.000000 17 O 3.671644 0.000000 18 S 2.490373 1.697492 0.000000 19 O 2.994445 2.611694 1.456326 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6585800 0.9800100 0.8654358 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1732060157 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_irc_pm6.chk" B after Tr= 0.000271 -0.000059 0.000138 Rot= 1.000000 0.000089 0.000152 0.000142 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340753829320E-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=8.51D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=2.56D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.84D-08 Max=3.86D-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 0.000004353 0.000004121 -0.000028870 2 6 0.000028170 0.000005439 -0.000029125 3 6 0.000121517 -0.000035693 -0.000029921 4 6 -0.000027108 0.000023820 -0.000041260 5 1 0.000003549 -0.000001598 -0.000006573 6 1 0.000000589 0.000000589 -0.000002587 7 6 0.000016015 -0.000009193 -0.000041284 8 6 -0.000065928 -0.000020654 0.000145834 9 1 -0.000004069 0.000005035 -0.000006520 10 1 -0.000007428 0.000004471 0.000017580 11 1 -0.000021769 -0.000018304 0.000017960 12 1 -0.000006503 -0.000003255 -0.000000097 13 6 -0.000001269 0.000035624 -0.000051206 14 1 -0.000003337 0.000006132 -0.000004560 15 6 -0.000000098 0.000017988 -0.000030482 16 1 0.000002561 -0.000000225 -0.000003635 17 8 0.000016183 0.000100665 -0.000048070 18 16 -0.000238851 -0.000028594 0.000089570 19 8 0.000183421 -0.000086368 0.000053246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238851 RMS 0.000056204 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 = 0.000000045 at pt 41 Maximum DWI gradient std dev = 0.123705102 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 = 0.29891 NET REACTION COORDINATE UP TO THIS POINT = 6.65028 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000724 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 -0.519975 -0.367297 1.748536 2 6 0 1.104655 0.915554 0.378089 3 6 0 1.612585 -0.375586 -0.159706 4 6 0 -0.066061 -1.598033 1.203243 5 1 0 1.368728 3.023600 0.593906 6 1 0 -1.263857 -0.385910 2.547915 7 6 0 1.728722 2.088565 0.192561 8 6 0 2.782097 -0.510913 -0.800306 9 1 0 -0.476309 -2.533421 1.572206 10 1 0 3.140428 -1.452459 -1.191812 11 1 0 3.465162 0.308007 -0.977027 12 1 0 2.648122 2.195790 -0.362777 13 6 0 0.750064 -1.560530 0.091439 14 1 0 0.951004 -2.456185 -0.498448 15 6 0 -0.142713 0.825995 1.165655 16 1 0 -0.564793 1.768620 1.519612 17 8 0 -0.614801 -0.827969 -1.164026 18 16 0 -1.350608 0.372238 -0.777037 19 8 0 -2.708240 0.491237 -0.350161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.482591 0.000000 3 C 2.861690 1.488038 0.000000 4 C 1.420596 2.893022 2.483921 0.000000 5 H 4.049513 2.135455 3.490252 4.877438 0.000000 6 H 1.092114 3.465805 3.950347 2.170737 4.730055 7 C 3.675454 1.341580 2.491911 4.223001 1.079334 8 C 4.173835 2.497445 1.340313 3.648019 4.053913 9 H 2.173728 3.977536 3.466879 1.085996 5.936473 10 H 4.818898 3.495204 2.135230 4.004880 5.134473 11 H 4.875044 2.788807 2.137137 4.566849 3.773236 12 H 4.589543 2.137798 2.779487 4.920600 1.799266 13 C 2.404740 2.517717 1.486980 1.379701 4.652899 14 H 3.402377 3.487198 2.209373 2.160232 5.603193 15 C 1.380589 1.477906 2.506282 2.425531 2.727786 16 H 2.148617 2.194961 3.486933 3.418065 2.484031 17 O 2.950293 2.893876 2.484866 2.549132 4.675393 18 S 2.759599 2.767277 3.117828 3.074661 4.037820 19 O 3.151209 3.904941 4.411030 3.709343 4.891400 6 7 8 9 10 6 H 0.000000 7 C 4.541614 0.000000 8 C 5.253185 2.975343 0.000000 9 H 2.486774 5.303616 4.509607 0.000000 10 H 5.875442 4.055646 1.080828 4.678575 0.000000 11 H 5.938886 2.748372 1.080943 5.487030 1.803005 12 H 5.517327 1.079442 2.745108 5.989296 3.773512 13 C 3.386722 3.779404 2.454804 2.154803 2.715190 14 H 4.297904 4.662306 2.688513 2.516107 2.506351 15 C 2.153213 2.458305 3.769195 3.400331 4.639830 16 H 2.487589 2.669015 4.666900 4.303272 5.608550 17 O 3.794100 3.979774 3.430996 3.227183 3.806903 18 S 3.411396 3.656251 4.226079 3.837473 4.865282 19 O 3.354769 4.746856 5.599173 4.222034 6.220391 11 12 13 14 15 11 H 0.000000 12 H 2.146761 0.000000 13 C 3.464796 4.233070 0.000000 14 H 3.767066 4.953735 1.091119 0.000000 15 C 4.228021 3.464275 2.765230 3.839032 0.000000 16 H 4.960558 3.748158 3.853799 4.921299 1.091777 17 O 4.239282 4.520154 1.993914 2.354958 2.895838 18 S 4.820349 4.414385 2.983733 3.657186 2.332157 19 O 6.207852 5.621057 4.045322 4.700995 2.998615 16 17 18 19 16 H 0.000000 17 O 3.734526 0.000000 18 S 2.800355 1.460023 0.000000 19 O 3.118032 2.604835 1.428128 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5525277 0.9380063 0.8570437 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4241429232 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_irc_pm6.chk" B after Tr= -0.008343 0.000053 -0.007838 Rot= 0.999999 -0.000734 -0.000757 -0.000746 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.612886638532E-02 A.U. after 18 cycles NFock= 17 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=1.40D-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=9.22D-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=4.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.81D-05 Max=7.49D-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=5.42D-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=2.72D-08 Max=2.92D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.21D-09 Max=4.51D-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 -0.000103726 0.000069465 0.000274718 2 6 0.000155665 -0.000166924 0.000259805 3 6 0.000286510 -0.000326901 0.000431557 4 6 0.000142572 -0.000288210 0.000260011 5 1 0.000008480 -0.000008275 0.000008240 6 1 -0.000061368 -0.000024655 -0.000131508 7 6 -0.000121757 -0.000092565 -0.000179555 8 6 -0.000071712 0.000215949 -0.000191985 9 1 -0.000104527 0.000076894 -0.000090494 10 1 0.000030057 0.000016867 0.000031017 11 1 -0.000073394 0.000031947 -0.000117520 12 1 -0.000044358 0.000000879 -0.000073721 13 6 0.002914403 -0.001169983 0.002452370 14 1 0.000299326 -0.000127032 0.000245043 15 6 0.001680722 0.000448556 0.002330028 16 1 0.000124551 0.000026662 0.000154073 17 8 -0.002409627 0.001028527 -0.003248350 18 16 -0.002375493 -0.000214344 -0.002279087 19 8 -0.000276324 0.000503145 -0.000134640 ------------------------------------------------------------------- Cartesian Forces: Max 0.003248350 RMS 0.000974788 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 = 0.000006033 at pt 18 Maximum DWI gradient std dev = 0.046785158 at pt 26 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 = 0.30311 NET REACTION COORDINATE UP TO THIS POINT = 0.30311 # 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 -0.520287 -0.363990 1.749794 2 6 0 1.105933 0.914286 0.379967 3 6 0 1.614303 -0.377313 -0.156607 4 6 0 -0.063294 -1.600555 1.202519 5 1 0 1.369182 3.022971 0.593889 6 1 0 -1.272543 -0.388245 2.541050 7 6 0 1.728030 2.088033 0.191159 8 6 0 2.782000 -0.509398 -0.801905 9 1 0 -0.487220 -2.531978 1.566982 10 1 0 3.142916 -1.451238 -1.190311 11 1 0 3.460163 0.311621 -0.986346 12 1 0 2.644656 2.195851 -0.368879 13 6 0 0.768412 -1.568824 0.110291 14 1 0 0.970354 -2.462865 -0.481209 15 6 0 -0.131915 0.826777 1.182417 16 1 0 -0.556120 1.770690 1.530323 17 8 0 -0.627942 -0.821082 -1.179763 18 16 0 -1.355974 0.370794 -0.783251 19 8 0 -2.709920 0.493870 -0.350726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.480929 0.000000 3 C 2.861996 1.488147 0.000000 4 C 1.427391 2.892768 2.481507 0.000000 5 H 4.046939 2.135794 3.490740 4.878464 0.000000 6 H 1.092045 3.467566 3.951120 2.173394 4.733555 7 C 3.673785 1.341766 2.492350 4.223432 1.079385 8 C 4.175814 2.496577 1.340661 3.647471 4.052398 9 H 2.175933 3.977923 3.468391 1.086322 5.937221 10 H 4.821348 3.494393 2.135069 4.003463 5.133036 11 H 4.877182 2.787905 2.137825 4.567526 3.771043 12 H 4.588946 2.137954 2.779903 4.920872 1.799412 13 C 2.408390 2.520412 1.485417 1.373209 4.656111 14 H 3.406562 3.487858 2.206709 2.155678 5.604400 15 C 1.375018 1.477786 2.508405 2.428385 2.724505 16 H 2.146231 2.195260 3.488608 3.422809 2.480304 17 O 2.966956 2.906988 2.504284 2.569372 4.680928 18 S 2.766695 2.776589 3.126483 3.082292 4.044383 19 O 3.153189 3.907863 4.415376 3.715348 4.891598 6 7 8 9 10 6 H 0.000000 7 C 4.545040 0.000000 8 C 5.256363 2.973832 0.000000 9 H 2.482162 5.305160 4.515557 0.000000 10 H 5.877865 4.054233 1.080825 4.684928 0.000000 11 H 5.943975 2.746350 1.080738 5.494303 1.802754 12 H 5.521746 1.079569 2.743127 5.992375 3.771508 13 C 3.386421 3.781535 2.451331 2.150866 2.709920 14 H 4.297521 4.662277 2.683457 2.514833 2.499248 15 C 2.150162 2.456167 3.770119 3.399319 4.641521 16 H 2.489143 2.666723 4.667027 4.303375 5.609416 17 O 3.800961 3.986600 3.444943 3.239070 3.823164 18 S 3.410877 3.661894 4.230593 3.834633 4.870885 19 O 3.347618 4.746620 5.601009 4.215893 6.224471 11 12 13 14 15 11 H 0.000000 12 H 2.143977 0.000000 13 C 3.461822 4.233517 0.000000 14 H 3.761926 4.951720 1.090855 0.000000 15 C 4.227522 3.462690 2.774697 3.847648 0.000000 16 H 4.959137 3.746024 3.863059 4.929439 1.091769 17 O 4.246531 4.524302 2.042831 2.395408 2.922563 18 S 4.820781 4.416738 3.012233 3.678676 2.360105 19 O 6.205413 5.618590 4.070139 4.722682 3.017858 16 17 18 19 16 H 0.000000 17 O 3.750600 0.000000 18 S 2.819947 1.451834 0.000000 19 O 3.131688 2.598275 1.426673 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5453240 0.9332573 0.8547493 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0298308207 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_irc_pm6.chk" B after Tr= 0.000029 -0.000019 0.000016 Rot= 1.000000 0.000032 0.000008 -0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.534899642457E-02 A.U. after 15 cycles NFock= 14 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=1.41D-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=9.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.16D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.86D-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 -0.000088632 0.000313122 0.000361240 2 6 0.000332210 -0.000294938 0.000542661 3 6 0.000553052 -0.000472250 0.000814135 4 6 0.000383864 -0.000433164 0.000221339 5 1 0.000011019 -0.000014940 0.000000930 6 1 -0.000131279 -0.000039746 -0.000163033 7 6 -0.000173787 -0.000153114 -0.000350339 8 6 -0.000063516 0.000389886 -0.000384506 9 1 -0.000176880 0.000072524 -0.000118365 10 1 0.000052637 0.000031111 0.000034926 11 1 -0.000121833 0.000061153 -0.000195342 12 1 -0.000081351 0.000000502 -0.000127172 13 6 0.004339820 -0.001794427 0.004089875 14 1 0.000453104 -0.000182639 0.000384865 15 6 0.002616048 0.000399036 0.003766627 16 1 0.000202827 0.000041482 0.000249093 17 8 -0.003882657 0.001794131 -0.005110600 18 16 -0.003678708 -0.000594305 -0.003848227 19 8 -0.000545936 0.000876574 -0.000168107 ------------------------------------------------------------------- Cartesian Forces: Max 0.005110600 RMS 0.001553886 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 = 0.000004737 at pt 14 Maximum DWI gradient std dev = 0.026187676 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 = 0.30310 NET REACTION COORDINATE UP TO THIS POINT = 0.60621 # 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 -0.520619 -0.361378 1.751243 2 6 0 1.107658 0.912866 0.382526 3 6 0 1.616669 -0.379145 -0.152815 4 6 0 -0.060886 -1.602789 1.202432 5 1 0 1.369621 3.022296 0.593529 6 1 0 -1.280620 -0.390336 2.534815 7 6 0 1.727328 2.087422 0.189510 8 6 0 2.781957 -0.507673 -0.803782 9 1 0 -0.496963 -2.530731 1.562330 10 1 0 3.145690 -1.449689 -1.189120 11 1 0 3.454564 0.315727 -0.996715 12 1 0 2.640700 2.195915 -0.375882 13 6 0 0.786319 -1.576516 0.128646 14 1 0 0.991851 -2.470333 -0.461693 15 6 0 -0.120953 0.827469 1.198939 16 1 0 -0.545907 1.772497 1.542828 17 8 0 -0.640574 -0.814945 -1.196067 18 16 0 -1.361753 0.369576 -0.789684 19 8 0 -2.711940 0.496834 -0.351160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.479591 0.000000 3 C 2.862473 1.488280 0.000000 4 C 1.433056 2.892449 2.479554 0.000000 5 H 4.045066 2.136081 3.491112 4.879398 0.000000 6 H 1.091983 3.469086 3.951932 2.175555 4.736921 7 C 3.672723 1.341949 2.492667 4.223905 1.079433 8 C 4.178105 2.495703 1.340960 3.647729 4.050661 9 H 2.177692 3.978079 3.469652 1.086631 5.937914 10 H 4.824104 3.493611 2.134924 4.003135 5.131366 11 H 4.879736 2.786907 2.138428 4.568954 3.768472 12 H 4.588937 2.138133 2.780168 4.921361 1.799530 13 C 2.411942 2.522843 1.484048 1.368014 4.658908 14 H 3.410622 3.488862 2.204285 2.151789 5.605817 15 C 1.370448 1.477602 2.510475 2.431002 2.721323 16 H 2.144178 2.195346 3.490202 3.426904 2.476371 17 O 2.984418 2.921233 2.524568 2.590277 4.686999 18 S 2.774546 2.786975 3.136428 3.090470 4.051000 19 O 3.155711 3.911612 4.420807 3.721579 4.891782 6 7 8 9 10 6 H 0.000000 7 C 4.548350 0.000000 8 C 5.259708 2.972102 0.000000 9 H 2.478131 5.306547 4.521346 0.000000 10 H 5.880659 4.052596 1.080824 4.691275 0.000000 11 H 5.949134 2.743972 1.080560 5.501419 1.802530 12 H 5.526084 1.079671 2.740883 5.995230 3.769191 13 C 3.386577 3.783337 2.448350 2.147741 2.705407 14 H 4.297624 4.662416 2.678347 2.513341 2.491965 15 C 2.147659 2.454092 3.770992 3.398668 4.643192 16 H 2.490319 2.664253 4.666952 4.303551 5.610162 17 O 3.809126 3.993810 3.458616 3.251662 3.839107 18 S 3.411208 3.667729 4.235575 3.832964 4.877122 19 O 3.341347 4.746514 5.603285 4.211142 6.229202 11 12 13 14 15 11 H 0.000000 12 H 2.140774 0.000000 13 C 3.459270 4.233735 0.000000 14 H 3.756772 4.949741 1.090712 0.000000 15 C 4.226949 3.461132 2.783489 3.856362 0.000000 16 H 4.957341 3.743688 3.871773 4.938057 1.091753 17 O 4.253036 4.528216 2.090665 2.438119 2.950184 18 S 4.821066 4.418866 3.040529 3.702987 2.388278 19 O 6.202847 5.615892 4.094729 4.747037 3.037325 16 17 18 19 16 H 0.000000 17 O 3.769001 0.000000 18 S 2.841549 1.445108 0.000000 19 O 3.147412 2.593297 1.425308 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5378176 0.9282185 0.8522992 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.6137918298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_irc_pm6.chk" B after Tr= 0.000078 -0.000023 0.000047 Rot= 1.000000 0.000040 -0.000002 -0.000024 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.430562793122E-02 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-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=8.16D-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 -0.000102826 0.000307912 0.000459728 2 6 0.000550112 -0.000403914 0.000859062 3 6 0.000836201 -0.000564185 0.001173374 4 6 0.000433020 -0.000465714 0.000315405 5 1 0.000011160 -0.000018539 -0.000011568 6 1 -0.000151656 -0.000041803 -0.000162052 7 6 -0.000208563 -0.000198683 -0.000504911 8 6 -0.000040292 0.000526645 -0.000551829 9 1 -0.000186932 0.000064421 -0.000117488 10 1 0.000069265 0.000045381 0.000028218 11 1 -0.000158031 0.000085447 -0.000255749 12 1 -0.000110493 0.000000772 -0.000173739 13 6 0.004968536 -0.001979672 0.004836619 14 1 0.000567519 -0.000213499 0.000506321 15 6 0.003121724 0.000332568 0.004451000 16 1 0.000275261 0.000042151 0.000335668 17 8 -0.004467041 0.001936570 -0.006252144 18 16 -0.004608180 -0.000633807 -0.004802166 19 8 -0.000798785 0.001177949 -0.000133749 ------------------------------------------------------------------- Cartesian Forces: Max 0.006252144 RMS 0.001861934 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 = 0.000003328 at pt 67 Maximum DWI gradient std dev = 0.014758793 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 = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 0.90935 # 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 -0.520991 -0.359451 1.752895 2 6 0 1.109942 0.911268 0.385895 3 6 0 1.619754 -0.381057 -0.148261 4 6 0 -0.058840 -1.604748 1.202945 5 1 0 1.369950 3.021611 0.592617 6 1 0 -1.287959 -0.392167 2.529405 7 6 0 1.726589 2.086737 0.187551 8 6 0 2.781976 -0.505726 -0.805980 9 1 0 -0.505330 -2.529757 1.558412 10 1 0 3.148681 -1.447743 -1.188480 11 1 0 3.448372 0.320332 -1.008110 12 1 0 2.636197 2.195977 -0.383892 13 6 0 0.803627 -1.583501 0.146492 14 1 0 1.015248 -2.478380 -0.439967 15 6 0 -0.109895 0.827946 1.215143 16 1 0 -0.534093 1.773951 1.557183 17 8 0 -0.652636 -0.809549 -1.212879 18 16 0 -1.367937 0.368553 -0.796368 19 8 0 -2.714305 0.500171 -0.351428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.478580 0.000000 3 C 2.863153 1.488400 0.000000 4 C 1.437634 2.892051 2.478074 0.000000 5 H 4.043944 2.136325 3.491340 4.880281 0.000000 6 H 1.091915 3.470375 3.952822 2.177288 4.740201 7 C 3.672295 1.342133 2.492828 4.224434 1.079473 8 C 4.180768 2.494821 1.341230 3.648817 4.048703 9 H 2.179059 3.978010 3.470681 1.086900 5.938613 10 H 4.827272 3.492856 2.134829 4.003968 5.129456 11 H 4.882734 2.785804 2.138956 4.571131 3.765511 12 H 4.589543 2.138341 2.780249 4.922071 1.799618 13 C 2.415252 2.524879 1.482839 1.363963 4.661202 14 H 3.414459 3.490090 2.202108 2.148501 5.607312 15 C 1.366780 1.477362 2.512417 2.433260 2.718390 16 H 2.142400 2.195220 3.491655 3.430300 2.472331 17 O 3.002621 2.936660 2.545736 2.611731 4.693449 18 S 2.783173 2.798602 3.147738 3.099178 4.057589 19 O 3.158758 3.916313 4.427404 3.728036 4.891831 6 7 8 9 10 6 H 0.000000 7 C 4.551564 0.000000 8 C 5.263274 2.970153 0.000000 9 H 2.474799 5.307800 4.526967 0.000000 10 H 5.883934 4.050723 1.080822 4.697656 0.000000 11 H 5.954367 2.741227 1.080422 5.508340 1.802342 12 H 5.530351 1.079753 2.738358 5.997858 3.766523 13 C 3.387076 3.784731 2.445949 2.145294 2.701825 14 H 4.298164 4.662625 2.673323 2.511636 2.484758 15 C 2.145645 2.452177 3.771808 3.398290 4.644834 16 H 2.491103 2.661656 4.666667 4.303805 5.610776 17 O 3.818708 4.001298 3.471950 3.265099 3.854595 18 S 3.412602 3.673737 4.241018 3.832660 4.883905 19 O 3.336154 4.746496 5.606028 4.208031 6.234551 11 12 13 14 15 11 H 0.000000 12 H 2.137128 0.000000 13 C 3.457219 4.233683 0.000000 14 H 3.751755 4.947750 1.090653 0.000000 15 C 4.226321 3.459688 2.791346 3.864857 0.000000 16 H 4.955176 3.741206 3.879695 4.946856 1.091724 17 O 4.258735 4.531758 2.137193 2.482786 2.978464 18 S 4.821202 4.420713 3.068418 3.729828 2.416587 19 O 6.200174 5.612903 4.118915 4.773800 3.056883 16 17 18 19 16 H 0.000000 17 O 3.789693 0.000000 18 S 2.865247 1.439813 0.000000 19 O 3.165222 2.589970 1.424079 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5300566 0.9229015 0.8497089 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1779550320 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.313775874571E-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=2.95D-05 Max=3.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.72D-06 Max=8.58D-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=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.38D-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 -0.000108307 0.000232889 0.000524173 2 6 0.000759592 -0.000477923 0.001146940 3 6 0.001090574 -0.000605342 0.001461465 4 6 0.000428117 -0.000444090 0.000413223 5 1 0.000007875 -0.000019353 -0.000028678 6 1 -0.000150450 -0.000038529 -0.000144891 7 6 -0.000230657 -0.000232619 -0.000628841 8 6 -0.000020570 0.000622985 -0.000681773 9 1 -0.000170006 0.000051224 -0.000102404 10 1 0.000076996 0.000058266 0.000012085 11 1 -0.000182936 0.000099733 -0.000291514 12 1 -0.000131685 -0.000000636 -0.000206206 13 6 0.005053630 -0.001918100 0.005063273 14 1 0.000628860 -0.000219308 0.000588181 15 6 0.003308925 0.000213747 0.004654332 16 1 0.000325550 0.000034574 0.000394544 17 8 -0.004570643 0.001865113 -0.006779676 18 16 -0.005138899 -0.000616114 -0.005314929 19 8 -0.000975966 0.001393483 -0.000079303 ------------------------------------------------------------------- Cartesian Forces: Max 0.006779676 RMS 0.001987602 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 = 0.000002197 at pt 45 Maximum DWI gradient std dev = 0.010088099 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 = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 1.21251 # 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 -0.521376 -0.358099 1.754711 2 6 0 1.112797 0.909508 0.390064 3 6 0 1.623530 -0.383020 -0.142978 4 6 0 -0.057056 -1.606479 1.203961 5 1 0 1.370083 3.020957 0.591024 6 1 0 -1.294613 -0.393774 2.524751 7 6 0 1.725804 2.085984 0.185293 8 6 0 2.782033 -0.503587 -0.808484 9 1 0 -0.512387 -2.529064 1.555210 10 1 0 3.151731 -1.445398 -1.188582 11 1 0 3.441676 0.325329 -1.020273 12 1 0 2.631214 2.195987 -0.392759 13 6 0 0.820268 -1.589788 0.163876 14 1 0 1.039958 -2.486694 -0.416483 15 6 0 -0.098829 0.828132 1.230973 16 1 0 -0.520981 1.775010 1.573022 17 8 0 -0.664198 -0.804706 -1.230034 18 16 0 -1.374466 0.367638 -0.803289 19 8 0 -2.716942 0.503865 -0.351552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.477824 0.000000 3 C 2.863995 1.488493 0.000000 4 C 1.441309 2.891570 2.476987 0.000000 5 H 4.043489 2.136538 3.491426 4.881146 0.000000 6 H 1.091847 3.471463 3.953789 2.178689 4.743447 7 C 3.672388 1.342313 2.492830 4.224992 1.079504 8 C 4.183736 2.493933 1.341478 3.650580 4.046558 9 H 2.180131 3.977759 3.471525 1.087136 5.939367 10 H 4.830829 3.492128 2.134791 4.005812 5.127338 11 H 4.886041 2.784599 2.139407 4.573864 3.762205 12 H 4.590622 2.138558 2.780125 4.922912 1.799682 13 C 2.418228 2.526503 1.481782 1.360792 4.663017 14 H 3.418006 3.491420 2.200183 2.145707 5.608768 15 C 1.363814 1.477088 2.514190 2.435119 2.715828 16 H 2.140832 2.194929 3.492946 3.433060 2.468365 17 O 3.021351 2.953127 2.567724 2.633590 4.700027 18 S 2.792458 2.811440 3.160296 3.108338 4.064081 19 O 3.162251 3.921918 4.435060 3.734724 4.891622 6 7 8 9 10 6 H 0.000000 7 C 4.554688 0.000000 8 C 5.267025 2.968011 0.000000 9 H 2.472114 5.308939 4.532417 0.000000 10 H 5.887676 4.048637 1.080814 4.704092 0.000000 11 H 5.959592 2.738159 1.080317 5.515005 1.802185 12 H 5.534514 1.079821 2.735557 6.000243 3.763503 13 C 3.387758 3.785730 2.444144 2.143366 2.699206 14 H 4.298999 4.662822 2.668559 2.509809 2.477907 15 C 2.144018 2.450495 3.772562 3.398076 4.646432 16 H 2.491570 2.659048 4.666206 4.304119 5.611265 17 O 3.829452 4.008909 3.484951 3.279335 3.869563 18 S 3.414964 3.679902 4.246827 3.833612 4.891013 19 O 3.331950 4.746503 5.609141 4.206478 6.240317 11 12 13 14 15 11 H 0.000000 12 H 2.133069 0.000000 13 C 3.455671 4.233375 0.000000 14 H 3.747037 4.945722 1.090651 0.000000 15 C 4.225648 3.458421 2.798173 3.872857 0.000000 16 H 4.952717 3.738697 3.886709 4.955480 1.091690 17 O 4.263705 4.534857 2.182425 2.528852 3.007052 18 S 4.821213 4.422315 3.095769 3.758493 2.444898 19 O 6.197389 5.609612 4.142572 4.802286 3.076369 16 17 18 19 16 H 0.000000 17 O 3.812161 0.000000 18 S 2.890672 1.435612 0.000000 19 O 3.184656 2.588020 1.422978 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5221551 0.9173675 0.8470141 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7290655284 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_irc_pm6.chk" B after Tr= 0.000162 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.193403631795E-02 A.U. after 15 cycles NFock= 14 Conv=0.37D-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=4.90D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=8.33D-08 Max=6.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.60D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.31D-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 -0.000102780 0.000139331 0.000558852 2 6 0.000936476 -0.000518910 0.001377181 3 6 0.001290792 -0.000610478 0.001666274 4 6 0.000408040 -0.000402878 0.000496013 5 1 0.000001699 -0.000018204 -0.000047532 6 1 -0.000138961 -0.000033603 -0.000123520 7 6 -0.000245968 -0.000255131 -0.000715549 8 6 -0.000012221 0.000677495 -0.000769855 9 1 -0.000142489 0.000037924 -0.000082849 10 1 0.000076385 0.000068059 -0.000009249 11 1 -0.000196810 0.000105490 -0.000305696 12 1 -0.000144724 -0.000003417 -0.000224084 13 6 0.004848319 -0.001742339 0.004990473 14 1 0.000645579 -0.000206591 0.000631339 15 6 0.003293792 0.000083084 0.004570291 16 1 0.000353012 0.000022460 0.000424854 17 8 -0.004423248 0.001721078 -0.006890398 18 16 -0.005373794 -0.000594586 -0.005519284 19 8 -0.001073100 0.001531218 -0.000027260 ------------------------------------------------------------------- Cartesian Forces: Max 0.006890398 RMS 0.002001342 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= -0.0004007452 Current lowest Hessian eigenvalue = 0.0000625387 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 = 0.007780633 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 = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 1.51568 # 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 -0.521743 -0.357220 1.756660 2 6 0 1.116205 0.907613 0.394985 3 6 0 1.627944 -0.385008 -0.137029 4 6 0 -0.055428 -1.608035 1.205403 5 1 0 1.369934 3.020364 0.588670 6 1 0 -1.300668 -0.395204 2.520737 7 6 0 1.724961 2.085173 0.182772 8 6 0 2.782097 -0.501303 -0.811262 9 1 0 -0.518258 -2.528636 1.552663 10 1 0 3.154675 -1.442692 -1.189551 11 1 0 3.434587 0.330587 -1.032931 12 1 0 2.625841 2.195907 -0.402282 13 6 0 0.836258 -1.595431 0.180857 14 1 0 1.065422 -2.495002 -0.391723 15 6 0 -0.087826 0.827999 1.246400 16 1 0 -0.506916 1.775657 1.589937 17 8 0 -0.675345 -0.800258 -1.247410 18 16 0 -1.381284 0.366770 -0.810424 19 8 0 -2.719777 0.507886 -0.351557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.477263 0.000000 3 C 2.864958 1.488551 0.000000 4 C 1.444255 2.891018 2.476218 0.000000 5 H 4.043602 2.136729 3.491385 4.882017 0.000000 6 H 1.091779 3.472381 3.954819 2.179835 4.746694 7 C 3.672885 1.342485 2.492685 4.225558 1.079527 8 C 4.186925 2.493045 1.341709 3.652853 4.044275 9 H 2.180981 3.977373 3.472230 1.087340 5.940199 10 H 4.834714 3.491425 2.134808 4.008479 5.125060 11 H 4.889523 2.783307 2.139784 4.576963 3.758628 12 H 4.592033 2.138770 2.779798 4.923802 1.799727 13 C 2.420844 2.527736 1.480858 1.358292 4.664406 14 H 3.421222 3.492747 2.198494 2.143322 5.610095 15 C 1.361394 1.476800 2.515776 2.436594 2.713694 16 H 2.139435 2.194523 3.494068 3.435270 2.464629 17 O 3.040445 2.970511 2.590467 2.655766 4.706538 18 S 2.802301 2.825416 3.173970 3.117902 4.070409 19 O 3.166123 3.928341 4.443642 3.741657 4.891043 6 7 8 9 10 6 H 0.000000 7 C 4.557717 0.000000 8 C 5.270905 2.965721 0.000000 9 H 2.469993 5.309978 4.537682 0.000000 10 H 5.891820 4.046380 1.080800 4.710568 0.000000 11 H 5.964727 2.734836 1.080241 5.521362 1.802054 12 H 5.538535 1.079877 2.732512 6.002373 3.760168 13 C 3.388515 3.786376 2.442888 2.141831 2.697481 14 H 4.299995 4.662944 2.664174 2.507950 2.471611 15 C 2.142696 2.449079 3.773258 3.397951 4.647979 16 H 2.491801 2.656536 4.665609 4.304470 5.611646 17 O 3.841097 4.016541 3.497642 3.294294 3.883956 18 S 3.418149 3.686205 4.252916 3.835672 4.898246 19 O 3.328591 4.746476 5.612522 4.206329 6.246292 11 12 13 14 15 11 H 0.000000 12 H 2.128663 0.000000 13 C 3.454582 4.232836 0.000000 14 H 3.742732 4.943647 1.090685 0.000000 15 C 4.224945 3.457356 2.803984 3.880176 0.000000 16 H 4.950061 3.736270 3.892796 4.963644 1.091655 17 O 4.268061 4.537518 2.226474 2.575777 3.035702 18 S 4.821144 4.423728 3.122558 3.788327 2.473114 19 O 6.194505 5.606034 4.165668 4.831840 3.095659 16 17 18 19 16 H 0.000000 17 O 3.835915 0.000000 18 S 2.917399 1.432223 0.000000 19 O 3.205214 2.587179 1.421982 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5141946 0.9116719 0.8442414 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2724276083 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_irc_pm6.chk" B after Tr= 0.000186 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.747392175356E-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=5.81D-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 -0.000084874 0.000054708 0.000569605 2 6 0.001068966 -0.000531152 0.001537464 3 6 0.001429347 -0.000591816 0.001790317 4 6 0.000395479 -0.000360112 0.000556694 5 1 -0.000006332 -0.000016075 -0.000065202 6 1 -0.000123875 -0.000028768 -0.000103612 7 6 -0.000257521 -0.000267404 -0.000762989 8 6 -0.000016113 0.000693100 -0.000816481 9 1 -0.000113460 0.000026408 -0.000063817 10 1 0.000069356 0.000073854 -0.000031311 11 1 -0.000201420 0.000104395 -0.000303294 12 1 -0.000150527 -0.000006883 -0.000229033 13 6 0.004511544 -0.001531655 0.004761685 14 1 0.000630178 -0.000183194 0.000642259 15 6 0.003158404 -0.000035945 0.004329794 16 1 0.000360699 0.000009186 0.000431194 17 8 -0.004165208 0.001568166 -0.006741021 18 16 -0.005400830 -0.000579519 -0.005515551 19 8 -0.001103811 0.001602706 0.000013299 ------------------------------------------------------------------- Cartesian Forces: Max 0.006741021 RMS 0.001949735 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 = 0.000000810 at pt 45 Maximum DWI gradient std dev = 0.006321148 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 1.81887 # 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 -0.522050 -0.356723 1.758714 2 6 0 1.120122 0.905616 0.400577 3 6 0 1.632928 -0.387000 -0.130491 4 6 0 -0.053847 -1.609462 1.207213 5 1 0 1.369431 3.019850 0.585549 6 1 0 -1.306209 -0.396501 2.517228 7 6 0 1.724050 2.084317 0.180042 8 6 0 2.782139 -0.498935 -0.814262 9 1 0 -0.523080 -2.528448 1.550697 10 1 0 3.157367 -1.439703 -1.191421 11 1 0 3.427212 0.335966 -1.045840 12 1 0 2.620172 2.195716 -0.412239 13 6 0 0.851664 -1.600507 0.197495 14 1 0 1.091181 -2.503100 -0.366125 15 6 0 -0.076937 0.827559 1.261412 16 1 0 -0.492232 1.775902 1.607542 17 8 0 -0.686175 -0.796080 -1.264926 18 16 0 -1.388348 0.365915 -0.817746 19 8 0 -2.722747 0.512195 -0.351471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.476845 0.000000 3 C 2.865997 1.488577 0.000000 4 C 1.446625 2.890412 2.475697 0.000000 5 H 4.044163 2.136903 3.491242 4.882900 0.000000 6 H 1.091711 3.473155 3.955886 2.180786 4.749936 7 C 3.673669 1.342647 2.492417 4.226109 1.079543 8 C 4.190238 2.492168 1.341923 3.655468 4.041913 9 H 2.181665 3.976894 3.472832 1.087518 5.941104 10 H 4.838827 3.490752 2.134870 4.011752 5.122689 11 H 4.893057 2.781958 2.140093 4.580252 3.754880 12 H 4.593641 2.138967 2.779290 4.924670 1.799759 13 C 2.423116 2.528629 1.480050 1.356303 4.665444 14 H 3.424090 3.493997 2.197019 2.141278 5.611246 15 C 1.359396 1.476509 2.517178 2.437733 2.711994 16 H 2.138184 2.194048 3.495027 3.437025 2.461232 17 O 3.059799 2.988709 2.613911 2.678227 4.712864 18 S 2.812619 2.840425 3.188623 3.127854 4.076512 19 O 3.170325 3.935479 4.453009 3.748860 4.890015 6 7 8 9 10 6 H 0.000000 7 C 4.560633 0.000000 8 C 5.274838 2.963340 0.000000 9 H 2.468333 5.310921 4.542733 0.000000 10 H 5.896258 4.044011 1.080782 4.717019 0.000000 11 H 5.969693 2.731351 1.080189 5.527357 1.801946 12 H 5.542368 1.079927 2.729285 6.004238 3.756590 13 C 3.389278 3.786726 2.442099 2.140596 2.696518 14 H 4.301043 4.662962 2.660233 2.506131 2.465978 15 C 2.141614 2.447929 3.773900 3.397868 4.649471 16 H 2.491872 2.654201 4.664925 4.304836 5.611941 17 O 3.853414 4.024152 3.510070 3.309899 3.897751 18 S 3.422000 3.692629 4.259218 3.838691 4.905447 19 O 3.325920 4.746374 5.616077 4.207408 6.252292 11 12 13 14 15 11 H 0.000000 12 H 2.124014 0.000000 13 C 3.453876 4.232104 0.000000 14 H 3.738896 4.941539 1.090738 0.000000 15 C 4.224232 3.456495 2.808865 3.886729 0.000000 16 H 4.947312 3.734009 3.898004 4.971159 1.091619 17 O 4.271941 4.539807 2.269521 2.623119 3.064271 18 S 4.821053 4.425024 3.148839 3.818806 2.501163 19 O 6.191542 5.602206 4.188232 4.861920 3.114667 16 17 18 19 16 H 0.000000 17 O 3.860542 0.000000 18 S 2.945015 1.429423 0.000000 19 O 3.226435 2.587201 1.421066 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5062288 0.9058612 0.8414076 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8118457916 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_irc_pm6.chk" B after Tr= 0.000199 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.392085432452E-03 A.U. after 14 cycles NFock= 13 Conv=0.78D-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=3.57D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.61D-08 Max=6.23D-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 -0.000055071 -0.000012223 0.000563040 2 6 0.001154512 -0.000520567 0.001628307 3 6 0.001509577 -0.000558732 0.001844261 4 6 0.000398475 -0.000322367 0.000597629 5 1 -0.000014997 -0.000013834 -0.000079359 6 1 -0.000108186 -0.000024672 -0.000087106 7 6 -0.000266148 -0.000271118 -0.000773073 8 6 -0.000028983 0.000675519 -0.000825454 9 1 -0.000086593 0.000017249 -0.000047124 10 1 0.000058407 0.000075533 -0.000050448 11 1 -0.000199006 0.000098298 -0.000289702 12 1 -0.000150525 -0.000010257 -0.000223768 13 6 0.004133136 -0.001325963 0.004460012 14 1 0.000594947 -0.000155776 0.000629543 15 6 0.002957518 -0.000131555 0.004012769 16 1 0.000353421 -0.000003081 0.000420060 17 8 -0.003873439 0.001426312 -0.006444898 18 16 -0.005289457 -0.000563381 -0.005375727 19 8 -0.001087588 0.001620615 0.000041036 ------------------------------------------------------------------- Cartesian Forces: Max 0.006444898 RMS 0.001861792 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 = 0.000000453 at pt 45 Maximum DWI gradient std dev = 0.005506417 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 2.12207 # 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 -0.522249 -0.356533 1.760852 2 6 0 1.124489 0.903552 0.406742 3 6 0 1.638407 -0.388980 -0.123450 4 6 0 -0.052208 -1.610801 1.209352 5 1 0 1.368527 3.019413 0.581725 6 1 0 -1.311300 -0.397705 2.514104 7 6 0 1.723065 2.083426 0.177172 8 6 0 2.782136 -0.496548 -0.817422 9 1 0 -0.526962 -2.528467 1.549251 10 1 0 3.159703 -1.436532 -1.194133 11 1 0 3.419651 0.341333 -1.058800 12 1 0 2.614297 2.195412 -0.422411 13 6 0 0.866574 -1.605104 0.213845 14 1 0 1.116907 -2.510860 -0.340040 15 6 0 -0.066202 0.826841 1.276003 16 1 0 -0.477221 1.775769 1.625510 17 8 0 -0.696791 -0.792085 -1.282547 18 16 0 -1.395621 0.365060 -0.825231 19 8 0 -2.725804 0.516752 -0.351315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.476524 0.000000 3 C 2.867067 1.488574 0.000000 4 C 1.448544 2.889769 2.475355 0.000000 5 H 4.045044 2.137064 3.491023 4.883777 0.000000 6 H 1.091644 3.473804 3.956960 2.181580 4.753131 7 C 3.674626 1.342795 2.492054 4.226618 1.079551 8 C 4.193574 2.491315 1.342120 3.658262 4.039540 9 H 2.182223 3.976351 3.473349 1.087674 5.942050 10 H 4.843047 3.490114 2.134965 4.015406 5.120296 11 H 4.896532 2.780589 2.140344 4.583574 3.751072 12 H 4.595322 2.139142 2.778637 4.925460 1.799780 13 C 2.425075 2.529246 1.479342 1.354706 4.666203 14 H 3.426617 3.495132 2.195734 2.139522 5.612207 15 C 1.357730 1.476226 2.518408 2.438593 2.710690 16 H 2.137067 2.193543 3.495837 3.438412 2.458236 17 O 3.079359 3.007647 2.638020 2.700990 4.718958 18 S 2.823349 2.856341 3.204122 3.138202 4.082355 19 O 3.174828 3.943224 4.463027 3.756365 4.888499 6 7 8 9 10 6 H 0.000000 7 C 4.563402 0.000000 8 C 5.278737 2.960931 0.000000 9 H 2.467037 5.311759 4.547524 0.000000 10 H 5.900852 4.041598 1.080759 4.723344 0.000000 11 H 5.974423 2.727805 1.080154 5.532942 1.801858 12 H 5.545962 1.079970 2.725959 6.005830 3.752872 13 C 3.390006 3.786843 2.441678 2.139591 2.696157 14 H 4.302064 4.662874 2.656753 2.504404 2.461030 15 C 2.140719 2.447021 3.774496 3.397802 4.650903 16 H 2.491842 2.652092 4.664199 4.305199 5.612173 17 O 3.866228 4.031755 3.522304 3.326101 3.910970 18 S 3.426380 3.699162 4.265687 3.842555 4.912515 19 O 3.323805 4.746178 5.619737 4.209562 6.258183 11 12 13 14 15 11 H 0.000000 12 H 2.119244 0.000000 13 C 3.453469 4.231227 0.000000 14 H 3.735539 4.939429 1.090801 0.000000 15 C 4.223529 3.455817 2.812936 3.892504 0.000000 16 H 4.944567 3.731965 3.902421 4.977933 1.091584 17 O 4.275488 4.541837 2.311775 2.670582 3.092692 18 S 4.820992 4.426273 3.174705 3.849561 2.528988 19 O 6.188532 5.598181 4.210328 4.892135 3.133337 16 17 18 19 16 H 0.000000 17 O 3.885728 0.000000 18 S 2.973161 1.427055 0.000000 19 O 3.247936 2.587883 1.420209 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4982893 0.8999714 0.8385208 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3497181202 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_irc_pm6.chk" B after Tr= 0.000205 -0.000028 0.000112 Rot= 1.000000 0.000068 -0.000052 -0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146838210532E-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=6.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.54D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.90D-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 -0.000015200 -0.000061074 0.000545310 2 6 0.001196536 -0.000493574 0.001657450 3 6 0.001539813 -0.000517824 0.001841333 4 6 0.000417506 -0.000290882 0.000623959 5 1 -0.000023186 -0.000012063 -0.000088665 6 1 -0.000092944 -0.000021372 -0.000073945 7 6 -0.000271250 -0.000268072 -0.000750373 8 6 -0.000045880 0.000632133 -0.000802472 9 1 -0.000062768 0.000010277 -0.000032817 10 1 0.000045919 0.000073554 -0.000064396 11 1 -0.000191706 0.000088857 -0.000269487 12 1 -0.000146195 -0.000012952 -0.000211158 13 6 0.003758274 -0.001141663 0.004131226 14 1 0.000549488 -0.000128580 0.000601330 15 6 0.002725537 -0.000201014 0.003665334 16 1 0.000335932 -0.000013248 0.000397480 17 8 -0.003587677 0.001298894 -0.006077030 18 16 -0.005090037 -0.000538230 -0.005150960 19 8 -0.001042162 0.001596831 0.000057883 ------------------------------------------------------------------- Cartesian Forces: Max 0.006077030 RMS 0.001755131 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 = 0.005157727 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 2.42529 # 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 -0.522288 -0.356589 1.763062 2 6 0 1.129238 0.901453 0.413370 3 6 0 1.644303 -0.390934 -0.115993 4 6 0 -0.050410 -1.612082 1.211804 5 1 0 1.367205 3.019038 0.577323 6 1 0 -1.315971 -0.398848 2.511276 7 6 0 1.722008 2.082513 0.174243 8 6 0 2.782079 -0.494207 -0.820670 9 1 0 -0.529968 -2.528665 1.548299 10 1 0 3.161631 -1.433294 -1.197553 11 1 0 3.411989 0.346569 -1.071664 12 1 0 2.608299 2.195013 -0.432594 13 6 0 0.881082 -1.609304 0.229954 14 1 0 1.142387 -2.518215 -0.313730 15 6 0 -0.055651 0.825886 1.290169 16 1 0 -0.462122 1.775290 1.643571 17 8 0 -0.707303 -0.788213 -1.300270 18 16 0 -1.403073 0.364211 -0.832855 19 8 0 -2.728917 0.521511 -0.351107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.476262 0.000000 3 C 2.868125 1.488550 0.000000 4 C 1.450108 2.889104 2.475136 0.000000 5 H 4.046111 2.137212 3.490756 4.884615 0.000000 6 H 1.091578 3.474339 3.958007 2.182247 4.756212 7 C 3.675653 1.342930 2.491628 4.227059 1.079554 8 C 4.196837 2.490503 1.342300 3.661091 4.037219 9 H 2.182681 3.975768 3.473790 1.087810 5.942985 10 H 4.847245 3.489518 2.135081 4.019226 5.117949 11 H 4.899860 2.779240 2.140545 4.586802 3.747317 12 H 4.596972 2.139294 2.777885 4.926129 1.799796 13 C 2.426760 2.529648 1.478719 1.353409 4.666747 14 H 3.428823 3.496137 2.194617 2.138012 5.612992 15 C 1.356328 1.475957 2.519481 2.439233 2.709720 16 H 2.136073 2.193038 3.496516 3.439509 2.455653 17 O 3.099117 3.027278 2.662779 2.724111 4.724838 18 S 2.834452 2.873030 3.220347 3.148978 4.087927 19 O 3.179620 3.951473 4.473576 3.764214 4.886495 6 7 8 9 10 6 H 0.000000 7 C 4.565981 0.000000 8 C 5.282515 2.958561 0.000000 9 H 2.466018 5.312474 4.551998 0.000000 10 H 5.905455 4.039212 1.080734 4.729423 0.000000 11 H 5.978855 2.724302 1.080134 5.538069 1.801788 12 H 5.549269 1.080010 2.722628 6.007145 3.749126 13 C 3.390675 3.786789 2.441524 2.138767 2.696230 14 H 4.303010 4.662700 2.653712 2.502804 2.456734 15 C 2.139972 2.446318 3.775050 3.397738 4.652264 16 H 2.491756 2.650233 4.663469 4.305545 5.612360 17 O 3.879428 4.039406 3.534437 3.342898 3.923688 18 S 3.431189 3.705798 4.272298 3.847199 4.919405 19 O 3.322155 4.745888 5.623455 4.212683 6.263887 11 12 13 14 15 11 H 0.000000 12 H 2.114490 0.000000 13 C 3.453279 4.230257 0.000000 14 H 3.732633 4.937362 1.090867 0.000000 15 C 4.222858 3.455294 2.816324 3.897538 0.000000 16 H 4.941911 3.730164 3.906148 4.983941 1.091549 17 O 4.278850 4.543755 2.353453 2.717999 3.120951 18 S 4.821013 4.427545 3.200264 3.880365 2.556545 19 O 6.185510 5.594026 4.232033 4.922227 3.151632 16 17 18 19 16 H 0.000000 17 O 3.911248 0.000000 18 S 3.001537 1.425009 0.000000 19 O 3.269413 2.589055 1.419396 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4903935 0.8940272 0.8355820 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8873295941 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_irc_pm6.chk" B after Tr= 0.000205 -0.000030 0.000112 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.247400014729E-02 A.U. after 14 cycles NFock= 13 Conv=0.65D-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=7.10D-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 0.000032077 -0.000094751 0.000521862 2 6 0.001201472 -0.000456177 0.001635839 3 6 0.001529882 -0.000473485 0.001794482 4 6 0.000449614 -0.000264987 0.000641047 5 1 -0.000030073 -0.000011012 -0.000092741 6 1 -0.000078395 -0.000018807 -0.000063313 7 6 -0.000271541 -0.000259976 -0.000700994 8 6 -0.000061856 0.000570813 -0.000754044 9 1 -0.000041785 0.000005050 -0.000020297 10 1 0.000033779 0.000068707 -0.000072303 11 1 -0.000181260 0.000077440 -0.000245971 12 1 -0.000138795 -0.000014671 -0.000193736 13 6 0.003406622 -0.000982783 0.003799558 14 1 0.000500287 -0.000103797 0.000564100 15 6 0.002483295 -0.000246511 0.003312930 16 1 0.000312128 -0.000020979 0.000368096 17 8 -0.003326602 0.001184526 -0.005683844 18 16 -0.004838012 -0.000500408 -0.004877309 19 8 -0.000980836 0.001541808 0.000066636 ------------------------------------------------------------------- Cartesian Forces: Max 0.005683844 RMS 0.001640422 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 = 0.005108634 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 = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 2.72850 # 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 -0.522114 -0.356845 1.765340 2 6 0 1.134299 0.899346 0.420352 3 6 0 1.650544 -0.392852 -0.108208 4 6 0 -0.048359 -1.613329 1.214569 5 1 0 1.365476 3.018700 0.572503 6 1 0 -1.320220 -0.399957 2.508691 7 6 0 1.720887 2.081585 0.171339 8 6 0 2.781970 -0.491973 -0.823929 9 1 0 -0.532117 -2.529021 1.547848 10 1 0 3.163144 -1.430099 -1.201494 11 1 0 3.404300 0.351573 -1.084322 12 1 0 2.602257 2.194544 -0.442604 13 6 0 0.895273 -1.613176 0.245855 14 1 0 1.167494 -2.525143 -0.287382 15 6 0 -0.045312 0.824735 1.303899 16 1 0 -0.447133 1.774505 1.661505 17 8 0 -0.717819 -0.784424 -1.318114 18 16 0 -1.410682 0.363382 -0.840604 19 8 0 -2.732066 0.526428 -0.350862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.476028 0.000000 3 C 2.869133 1.488510 0.000000 4 C 1.451394 2.888425 2.474990 0.000000 5 H 4.047241 2.137347 3.490461 4.885373 0.000000 6 H 1.091514 3.474768 3.958996 2.182808 4.759097 7 C 3.676661 1.343049 2.491171 4.227405 1.079553 8 C 4.199946 2.489744 1.342462 3.663834 4.035010 9 H 2.183060 3.975160 3.474155 1.087929 5.943851 10 H 4.851299 3.488970 2.135208 4.023020 5.115710 11 H 4.902973 2.777949 2.140706 4.589836 3.743720 12 H 4.598510 2.139423 2.777084 4.926650 1.799807 13 C 2.428206 2.529892 1.478170 1.352349 4.667126 14 H 3.430737 3.497015 2.193651 2.136717 5.613626 15 C 1.355138 1.475705 2.520416 2.439702 2.709012 16 H 2.135194 2.192554 3.497080 3.440376 2.453467 17 O 3.119104 3.047571 2.688186 2.747679 4.730571 18 S 2.845914 2.890363 3.237190 3.160229 4.093244 19 O 3.184709 3.960128 4.484554 3.772454 4.884043 6 7 8 9 10 6 H 0.000000 7 C 4.568326 0.000000 8 C 5.286093 2.956291 0.000000 9 H 2.465205 5.313050 4.556102 0.000000 10 H 5.909925 4.036917 1.080708 4.735132 0.000000 11 H 5.982944 2.720938 1.080124 5.542700 1.801732 12 H 5.552243 1.080045 2.719389 6.008183 3.745469 13 C 3.391273 3.786615 2.441549 2.138083 2.696587 14 H 4.303854 4.662468 2.651074 2.501352 2.453027 15 C 2.139342 2.445777 3.775566 3.397671 4.653543 16 H 2.491644 2.648624 4.662769 4.305865 5.612517 17 O 3.892960 4.047192 3.546585 3.360334 3.936035 18 S 3.436371 3.712543 4.279047 3.852607 4.926125 19 O 3.320924 4.745524 5.627213 4.216710 6.269376 11 12 13 14 15 11 H 0.000000 12 H 2.109885 0.000000 13 C 3.453234 4.229244 0.000000 14 H 3.730135 4.935390 1.090931 0.000000 15 C 4.222239 3.454891 2.819143 3.901891 0.000000 16 H 4.939416 3.728604 3.909284 4.989203 1.091515 17 O 4.282173 4.545731 2.394764 2.765305 3.149065 18 S 4.821160 4.428909 3.225617 3.911089 2.583791 19 O 6.182517 5.589814 4.253418 4.952038 3.169521 16 17 18 19 16 H 0.000000 17 O 3.936942 0.000000 18 S 3.029892 1.423213 0.000000 19 O 3.290628 2.590579 1.418621 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4825493 0.8880440 0.8325868 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4251584224 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340657835972E-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=3.38D-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 0.000083786 -0.000116925 0.000497174 2 6 0.001176759 -0.000413431 0.001575105 3 6 0.001489283 -0.000428582 0.001715331 4 6 0.000490609 -0.000243710 0.000653371 5 1 -0.000035154 -0.000010667 -0.000091964 6 1 -0.000064558 -0.000016849 -0.000054291 7 6 -0.000265658 -0.000248356 -0.000631642 8 6 -0.000073000 0.000499059 -0.000686742 9 1 -0.000023184 0.000001087 -0.000008895 10 1 0.000023266 0.000061894 -0.000074420 11 1 -0.000168918 0.000065141 -0.000221304 12 1 -0.000129256 -0.000015386 -0.000173522 13 6 0.003084660 -0.000847809 0.003477256 14 1 0.000451241 -0.000082224 0.000522441 15 6 0.002242923 -0.000272304 0.002969154 16 1 0.000284863 -0.000026340 0.000335156 17 8 -0.003097008 0.001081167 -0.005292290 18 16 -0.004558047 -0.000450247 -0.004579889 19 8 -0.000912606 0.001464483 0.000069970 ------------------------------------------------------------------- Cartesian Forces: Max 0.005292290 RMS 0.001524178 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 = 0.005226894 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 = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 3.03173 # 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 -0.521675 -0.357265 1.767696 2 6 0 1.139604 0.897256 0.427580 3 6 0 1.657063 -0.394726 -0.100181 4 6 0 -0.045967 -1.614562 1.217664 5 1 0 1.363381 3.018371 0.567451 6 1 0 -1.324024 -0.401053 2.506333 7 6 0 1.719725 2.080651 0.168544 8 6 0 2.781826 -0.489899 -0.827122 9 1 0 -0.533395 -2.529520 1.547943 10 1 0 3.164282 -1.427047 -1.205745 11 1 0 3.396651 0.356262 -1.096688 12 1 0 2.596248 2.194036 -0.452276 13 6 0 0.909214 -1.616778 0.261574 14 1 0 1.192158 -2.531643 -0.261132 15 6 0 -0.035211 0.823424 1.317175 16 1 0 -0.432418 1.773450 1.679120 17 8 0 -0.728447 -0.780694 -1.336114 18 16 0 -1.418432 0.362594 -0.848466 19 8 0 -2.735240 0.531459 -0.350587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.475799 0.000000 3 C 2.870064 1.488460 0.000000 4 C 1.452456 2.887740 2.474879 0.000000 5 H 4.048325 2.137468 3.490159 4.886011 0.000000 6 H 1.091451 3.475095 3.959903 2.183277 4.761708 7 C 3.677580 1.343154 2.490709 4.227637 1.079549 8 C 4.202832 2.489050 1.342607 3.666392 4.032961 9 H 2.183373 3.974535 3.474444 1.088034 5.944595 10 H 4.855107 3.488475 2.135338 4.026633 5.113630 11 H 4.905822 2.776748 2.140835 4.592602 3.740370 12 H 4.599875 2.139532 2.776279 4.927009 1.799815 13 C 2.429448 2.530021 1.477686 1.351474 4.667379 14 H 3.432387 3.497775 2.192819 2.135609 5.614135 15 C 1.354121 1.475472 2.521225 2.440040 2.708493 16 H 2.134422 2.192105 3.497547 3.441062 2.451638 17 O 3.139377 3.068510 2.714252 2.771804 4.736264 18 S 2.857740 2.908214 3.254556 3.172018 4.098347 19 O 3.190114 3.969102 4.495870 3.781138 4.881210 6 7 8 9 10 6 H 0.000000 7 C 4.570396 0.000000 8 C 5.289407 2.954172 0.000000 9 H 2.464544 5.313470 4.559789 0.000000 10 H 5.914142 4.034769 1.080682 4.740365 0.000000 11 H 5.986657 2.717795 1.080122 5.546807 1.801688 12 H 5.554852 1.080077 2.716331 6.008953 3.742007 13 C 3.391796 3.786365 2.441679 2.137513 2.697102 14 H 4.304584 4.662210 2.648794 2.500057 2.449837 15 C 2.138804 2.445357 3.776046 3.397598 4.654728 16 H 2.491527 2.647250 4.662121 4.306153 5.612654 17 O 3.906820 4.055224 3.558884 3.378494 3.948178 18 S 3.441911 3.719416 4.285950 3.858807 4.932721 19 O 3.320106 4.745124 5.631010 4.221627 6.274664 11 12 13 14 15 11 H 0.000000 12 H 2.105546 0.000000 13 C 3.453275 4.228235 0.000000 14 H 3.727994 4.933563 1.090989 0.000000 15 C 4.221688 3.454578 2.821492 3.905631 0.000000 16 H 4.937136 3.727273 3.911912 4.993761 1.091480 17 O 4.285607 4.547943 2.435893 2.812495 3.177061 18 S 4.821481 4.430440 3.250852 3.941668 2.610683 19 O 6.179599 5.585630 4.274542 4.981470 3.186978 16 17 18 19 16 H 0.000000 17 O 3.962692 0.000000 18 S 3.058011 1.421615 0.000000 19 O 3.311380 2.592341 1.417880 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4747605 0.8820291 0.8295267 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9631411789 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.426685684062E-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=7.61D-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=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.91D-08 Max=7.19D-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 0.000137054 -0.000131060 0.000474543 2 6 0.001129682 -0.000369248 0.001486276 3 6 0.001426393 -0.000384939 0.001613918 4 6 0.000536230 -0.000226214 0.000664165 5 1 -0.000038208 -0.000010855 -0.000087189 6 1 -0.000051448 -0.000015389 -0.000046145 7 6 -0.000252582 -0.000234487 -0.000548970 8 6 -0.000076825 0.000423388 -0.000606760 9 1 -0.000006589 -0.000002016 0.000001864 10 1 0.000015064 0.000053965 -0.000071689 11 1 -0.000155520 0.000052816 -0.000196735 12 1 -0.000118236 -0.000015245 -0.000152027 13 6 0.002792606 -0.000733267 0.003170044 14 1 0.000404443 -0.000063939 0.000479299 15 6 0.002011209 -0.000282923 0.002641056 16 1 0.000256086 -0.000029577 0.000300805 17 8 -0.002899055 0.000987177 -0.004916659 18 16 -0.004267209 -0.000390538 -0.004275865 19 8 -0.000843094 0.001372349 0.000070069 ------------------------------------------------------------------- Cartesian Forces: Max 0.004916659 RMS 0.001410396 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 = 0.005421594 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 = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 3.33495 # 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 -0.520921 -0.357824 1.770149 2 6 0 1.145087 0.895199 0.434952 3 6 0 1.663798 -0.396551 -0.091992 4 6 0 -0.043154 -1.615797 1.221119 5 1 0 1.360981 3.018020 0.562349 6 1 0 -1.327339 -0.402155 2.504219 7 6 0 1.718553 2.079714 0.165942 8 6 0 2.781678 -0.488024 -0.830173 9 1 0 -0.533759 -2.530155 1.548652 10 1 0 3.165117 -1.424221 -1.210087 11 1 0 3.389113 0.360576 -1.108685 12 1 0 2.590358 2.193517 -0.461459 13 6 0 0.922956 -1.620152 0.277121 14 1 0 1.216334 -2.537725 -0.235087 15 6 0 -0.025374 0.821986 1.329968 16 1 0 -0.418124 1.772165 1.696243 17 8 0 -0.739291 -0.777007 -1.354313 18 16 0 -1.426311 0.361870 -0.856436 19 8 0 -2.738435 0.536564 -0.350288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.475561 0.000000 3 C 2.870900 1.488405 0.000000 4 C 1.453338 2.887054 2.474774 0.000000 5 H 4.049279 2.137571 3.489865 4.886496 0.000000 6 H 1.091391 3.475325 3.960712 2.183668 4.763982 7 C 3.678358 1.343244 2.490264 4.227743 1.079544 8 C 4.205447 2.488429 1.342734 3.668698 4.031110 9 H 2.183631 3.973902 3.474656 1.088127 5.945173 10 H 4.858589 3.488035 2.135463 4.029946 5.111746 11 H 4.908375 2.775660 2.140938 4.595051 3.737337 12 H 4.601029 2.139623 2.775512 4.927202 1.799821 13 C 2.430512 2.530068 1.477258 1.350748 4.667533 14 H 3.433802 3.498428 2.192106 2.134665 5.614547 15 C 1.353247 1.475260 2.521924 2.440277 2.708096 16 H 2.133749 2.191700 3.497929 3.441604 2.450119 17 O 3.160010 3.090085 2.740992 2.796609 4.742043 18 S 2.869954 2.926467 3.272361 3.184419 4.103301 19 O 3.195865 3.978312 4.507446 3.790319 4.878088 6 7 8 9 10 6 H 0.000000 7 C 4.572163 0.000000 8 C 5.292406 2.952246 0.000000 9 H 2.463993 5.313726 4.563028 0.000000 10 H 5.918011 4.032810 1.080659 4.745041 0.000000 11 H 5.989971 2.714936 1.080124 5.550377 1.801653 12 H 5.557077 1.080104 2.713524 6.009469 3.738825 13 C 3.392244 3.786072 2.441855 2.137034 2.697677 14 H 4.305198 4.661951 2.646829 2.498921 2.447095 15 C 2.138340 2.445019 3.776490 3.397517 4.655809 16 H 2.491418 2.646090 4.661541 4.306404 5.612776 17 O 3.921044 4.063623 3.571478 3.397495 3.960315 18 S 3.447830 3.726447 4.293038 3.865863 4.939271 19 O 3.319728 4.744739 5.634866 4.227450 6.279798 11 12 13 14 15 11 H 0.000000 12 H 2.101567 0.000000 13 C 3.453356 4.227268 0.000000 14 H 3.726163 4.931920 1.091039 0.000000 15 C 4.221214 3.454325 2.823448 3.908823 0.000000 16 H 4.935104 3.726147 3.914106 4.997664 1.091444 17 O 4.289306 4.550578 2.477002 2.859591 3.204968 18 S 4.822026 4.432218 3.276037 3.972064 2.637174 19 O 6.176810 5.581566 4.295446 5.010461 3.203970 16 17 18 19 16 H 0.000000 17 O 3.988398 0.000000 18 S 3.085699 1.420183 0.000000 19 O 3.331493 2.594246 1.417171 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4670293 0.8759840 0.8263906 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5008943944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.505744642737E-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=5.22D-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=3.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.80D-08 Max=7.09D-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 0.000189338 -0.000139992 0.000456024 2 6 0.001066774 -0.000326411 0.001379098 3 6 0.001348216 -0.000343659 0.001498672 4 6 0.000582641 -0.000211857 0.000675315 5 1 -0.000039243 -0.000011343 -0.000079481 6 1 -0.000039131 -0.000014342 -0.000038399 7 6 -0.000231903 -0.000219386 -0.000459055 8 6 -0.000072299 0.000348977 -0.000519563 9 1 0.000008228 -0.000004551 0.000012224 10 1 0.000009389 0.000045668 -0.000065354 11 1 -0.000141599 0.000041118 -0.000172972 12 1 -0.000106179 -0.000014486 -0.000130362 13 6 0.002528086 -0.000635485 0.002880158 14 1 0.000360869 -0.000048709 0.000436424 15 6 0.001791790 -0.000282361 0.002332243 16 1 0.000227083 -0.000030985 0.000266435 17 8 -0.002729374 0.000901453 -0.004563272 18 16 -0.003977131 -0.000325231 -0.003976702 19 8 -0.000775552 0.001271581 0.000068568 ------------------------------------------------------------------- Cartesian Forces: Max 0.004563272 RMS 0.001301500 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 = 0.005632123 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 = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 3.63817 # 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 -0.519807 -0.358506 1.772729 2 6 0 1.150686 0.893189 0.442375 3 6 0 1.670691 -0.398320 -0.083717 4 6 0 -0.039849 -1.617051 1.224973 5 1 0 1.358361 3.017624 0.557373 6 1 0 -1.330116 -0.403278 2.502387 7 6 0 1.717414 2.078777 0.163608 8 6 0 2.781565 -0.486377 -0.833007 9 1 0 -0.533152 -2.530926 1.550064 10 1 0 3.165745 -1.421678 -1.214316 11 1 0 3.381755 0.364475 -1.120236 12 1 0 2.584678 2.193007 -0.470017 13 6 0 0.936533 -1.623331 0.292492 14 1 0 1.239988 -2.543403 -0.209345 15 6 0 -0.015836 0.820448 1.342243 16 1 0 -0.404383 1.770689 1.712706 17 8 0 -0.750447 -0.773354 -1.372749 18 16 0 -1.434311 0.361230 -0.864510 19 8 0 -2.741650 0.541703 -0.349966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.475304 0.000000 3 C 2.871630 1.488346 0.000000 4 C 1.454074 2.886371 2.474656 0.000000 5 H 4.050044 2.137657 3.489587 4.886808 0.000000 6 H 1.091333 3.475465 3.961414 2.183992 4.765875 7 C 3.678964 1.343320 2.489851 4.227719 1.079539 8 C 4.207763 2.487885 1.342844 3.670706 4.029478 9 H 2.183842 3.973267 3.474791 1.088209 5.945558 10 H 4.861694 3.487650 2.135580 4.032882 5.110081 11 H 4.910614 2.774701 2.141021 4.597154 3.734661 12 H 4.601951 2.139701 2.774811 4.927238 1.799827 13 C 2.431422 2.530060 1.476880 1.350142 4.667608 14 H 3.435007 3.498983 2.191500 2.133865 5.614881 15 C 1.352493 1.475068 2.522524 2.440437 2.707770 16 H 2.133166 2.191344 3.498238 3.442027 2.448859 17 O 3.181088 3.112289 2.768422 2.822222 4.748047 18 S 2.882597 2.945019 3.290530 3.197509 4.108187 19 O 3.201999 3.987684 4.519213 3.800050 4.874786 6 7 8 9 10 6 H 0.000000 7 C 4.573612 0.000000 8 C 5.295062 2.950538 0.000000 9 H 2.463525 5.313818 4.565803 0.000000 10 H 5.921468 4.031069 1.080638 4.749112 0.000000 11 H 5.992877 2.712400 1.080129 5.553409 1.801626 12 H 5.558911 1.080127 2.711020 6.009753 3.735983 13 C 3.392619 3.785761 2.442039 2.136631 2.698244 14 H 4.305701 4.661714 2.645141 2.497939 2.444744 15 C 2.137937 2.444734 3.776898 3.397428 4.656778 16 H 2.491327 2.645118 4.661038 4.306614 5.612886 17 O 3.935690 4.072515 3.584520 3.417471 3.972655 18 S 3.454175 3.733680 4.300354 3.873863 4.945872 19 O 3.319840 4.744429 5.638811 4.234220 6.284846 11 12 13 14 15 11 H 0.000000 12 H 2.098010 0.000000 13 C 3.453445 4.226374 0.000000 14 H 3.724600 4.930489 1.091081 0.000000 15 C 4.220822 3.454110 2.825074 3.911523 0.000000 16 H 4.933340 3.725201 3.915921 5.000963 1.091407 17 O 4.293427 4.553820 2.518212 2.906616 3.232806 18 S 4.822852 4.434332 3.301218 4.002251 2.663214 19 O 6.174206 5.577722 4.316151 5.038958 3.220456 16 17 18 19 16 H 0.000000 17 O 4.013969 0.000000 18 S 3.112775 1.418893 0.000000 19 O 3.350797 2.596218 1.416496 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4593584 0.8699068 0.8231656 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0378998540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_irc_pm6.chk" B after Tr= 0.000208 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.578206716443E-02 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-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=6.94D-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 0.000238552 -0.000145830 0.000442512 2 6 0.000993616 -0.000286700 0.001261740 3 6 0.001260361 -0.000305380 0.001376465 4 6 0.000626566 -0.000200100 0.000687479 5 1 -0.000038426 -0.000011912 -0.000069923 6 1 -0.000027715 -0.000013647 -0.000030802 7 6 -0.000203911 -0.000203795 -0.000367113 8 6 -0.000059616 0.000279587 -0.000429815 9 1 0.000021370 -0.000006702 0.000022229 10 1 0.000006118 0.000037576 -0.000056680 11 1 -0.000127497 0.000030514 -0.000150393 12 1 -0.000093435 -0.000013357 -0.000109319 13 6 0.002288037 -0.000551272 0.002608047 14 1 0.000320866 -0.000036210 0.000394784 15 6 0.001586521 -0.000273843 0.002044600 16 1 0.000198703 -0.000030868 0.000232972 17 8 -0.002582903 0.000823204 -0.004233597 18 16 -0.003695556 -0.000258411 -0.003689777 19 8 -0.000711651 0.001167147 0.000066592 ------------------------------------------------------------------- Cartesian Forces: Max 0.004233597 RMS 0.001198890 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 = 0.005816331 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 = 3.94138 # 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 -0.518292 -0.359300 1.775471 2 6 0 1.156343 0.891236 0.449763 3 6 0 1.677690 -0.400030 -0.075428 4 6 0 -0.035991 -1.618336 1.229273 5 1 0 1.355620 3.017162 0.552674 6 1 0 -1.332298 -0.404440 2.500895 7 6 0 1.716362 2.077838 0.161611 8 6 0 2.781535 -0.484974 -0.835557 9 1 0 -0.531516 -2.531837 1.552275 10 1 0 3.166276 -1.419457 -1.218250 11 1 0 3.374654 0.367940 -1.131262 12 1 0 2.579311 2.192518 -0.477829 13 6 0 0.949959 -1.626337 0.307671 14 1 0 1.263081 -2.548689 -0.184008 15 6 0 -0.006630 0.818835 1.353958 16 1 0 -0.391324 1.769059 1.728352 17 8 0 -0.761996 -0.769727 -1.391451 18 16 0 -1.442429 0.360694 -0.872690 19 8 0 -2.744886 0.546842 -0.349619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.475024 0.000000 3 C 2.872251 1.488287 0.000000 4 C 1.454688 2.885697 2.474513 0.000000 5 H 4.050589 2.137724 3.489333 4.886943 0.000000 6 H 1.091276 3.475522 3.962006 2.184257 4.767371 7 C 3.679384 1.343383 2.489481 4.227570 1.079534 8 C 4.209765 2.487418 1.342939 3.672395 4.028073 9 H 2.184013 3.972635 3.474853 1.088283 5.945744 10 H 4.864395 3.487320 2.135687 4.035398 5.108643 11 H 4.912535 2.773875 2.141086 4.598904 3.732361 12 H 4.602638 2.139766 2.774194 4.927130 1.799831 13 C 2.432197 2.530011 1.476545 1.349634 4.667619 14 H 3.436026 3.499449 2.190987 2.133192 5.615155 15 C 1.351841 1.474895 2.523036 2.440535 2.707475 16 H 2.132663 2.191036 3.498484 3.442352 2.447814 17 O 3.202693 3.135107 2.796544 2.848757 4.754414 18 S 2.895717 2.963777 3.308998 3.211367 4.113097 19 O 3.208555 3.997151 4.531107 3.810382 4.871424 6 7 8 9 10 6 H 0.000000 7 C 4.574745 0.000000 8 C 5.297360 2.949058 0.000000 9 H 2.463118 5.313757 4.568117 0.000000 10 H 5.924480 4.029558 1.080620 4.752563 0.000000 11 H 5.995376 2.710204 1.080135 5.555919 1.801603 12 H 5.560366 1.080146 2.708842 6.009833 3.733513 13 C 3.392928 3.785448 2.442202 2.136291 2.698758 14 H 4.306100 4.661510 2.643699 2.497105 2.442740 15 C 2.137584 2.444480 3.777268 3.397328 4.657632 16 H 2.491256 2.644308 4.660614 4.306781 5.612986 17 O 3.950828 4.082021 3.598155 3.438557 3.985407 18 S 3.461017 3.741166 4.307947 3.882905 4.952627 19 O 3.320509 4.744264 5.642882 4.241990 6.289888 11 12 13 14 15 11 H 0.000000 12 H 2.094906 0.000000 13 C 3.453521 4.225571 0.000000 14 H 3.723272 4.929284 1.091113 0.000000 15 C 4.220510 3.453916 2.826418 3.913786 0.000000 16 H 4.931847 3.724409 3.917408 5.003711 1.091369 17 O 4.298122 4.557844 2.559607 2.953568 3.260580 18 S 4.824023 4.436878 3.326419 4.032192 2.688750 19 O 6.171851 5.574205 4.336660 5.066907 3.236388 16 17 18 19 16 H 0.000000 17 O 4.039307 0.000000 18 S 3.139066 1.417728 0.000000 19 O 3.369129 2.598196 1.415856 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4517527 0.8637941 0.8198384 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5736571879 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.644505683641E-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=4.83D-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=2.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.58D-08 Max=6.76D-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 0.000283060 -0.000149931 0.000433929 2 6 0.000914777 -0.000251072 0.001140769 3 6 0.001167244 -0.000270359 0.001252661 4 6 0.000665358 -0.000190458 0.000700279 5 1 -0.000036034 -0.000012387 -0.000059462 6 1 -0.000017304 -0.000013247 -0.000023284 7 6 -0.000169565 -0.000188209 -0.000277348 8 6 -0.000039882 0.000217611 -0.000341341 9 1 0.000032863 -0.000008562 0.000031769 10 1 0.000004917 0.000030101 -0.000046785 11 1 -0.000113454 0.000021294 -0.000129218 12 1 -0.000080312 -0.000012063 -0.000089469 13 6 0.002069476 -0.000478130 0.002353396 14 1 0.000284468 -0.000026152 0.000354888 15 6 0.001396343 -0.000259890 0.001779203 16 1 0.000171534 -0.000029531 0.000201065 17 8 -0.002454030 0.000751771 -0.003926300 18 16 -0.003427435 -0.000193691 -0.003419567 19 8 -0.000652024 0.001062902 0.000064812 ------------------------------------------------------------------- Cartesian Forces: Max 0.003926300 RMS 0.001103266 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 = 0.000000077 at pt 69 Maximum DWI gradient std dev = 0.005943883 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 4.24459 # 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 -0.516343 -0.360201 1.778417 2 6 0 1.162008 0.889345 0.457044 3 6 0 1.684746 -0.401679 -0.067190 4 6 0 -0.031534 -1.619665 1.234062 5 1 0 1.352867 3.016622 0.548382 6 1 0 -1.333834 -0.405657 2.499809 7 6 0 1.715454 2.076898 0.160007 8 6 0 2.781640 -0.483816 -0.837760 9 1 0 -0.528793 -2.532896 1.555380 10 1 0 3.166824 -1.417572 -1.221735 11 1 0 3.367887 0.370967 -1.141679 12 1 0 2.574364 2.192052 -0.484787 13 6 0 0.963232 -1.629183 0.322629 14 1 0 1.285567 -2.553594 -0.159182 15 6 0 0.002208 0.817166 1.365071 16 1 0 -0.379065 1.767314 1.743028 17 8 0 -0.774003 -0.766128 -1.410435 18 16 0 -1.450663 0.360274 -0.880981 19 8 0 -2.748145 0.551951 -0.349244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.474723 0.000000 3 C 2.872765 1.488227 0.000000 4 C 1.455202 2.885036 2.474341 0.000000 5 H 4.050909 2.137774 3.489105 4.886909 0.000000 6 H 1.091221 3.475507 3.962490 2.184472 4.768482 7 C 3.679623 1.343434 2.489158 4.227309 1.079531 8 C 4.211455 2.487025 1.343019 3.673765 4.026890 9 H 2.184149 3.972013 3.474849 1.088348 5.945741 10 H 4.866690 3.487041 2.135783 4.037484 5.107429 11 H 4.914143 2.773180 2.141137 4.600307 3.730429 12 H 4.603103 2.139822 2.773671 4.926899 1.799835 13 C 2.432854 2.529934 1.476248 1.349207 4.667578 14 H 3.436880 3.499833 2.190558 2.132629 5.615379 15 C 1.351274 1.474741 2.523468 2.440584 2.707188 16 H 2.132233 2.190774 3.498677 3.442594 2.446944 17 O 3.224895 3.158514 2.825346 2.876309 4.761275 18 S 2.909370 2.982663 3.327705 3.226065 4.118135 19 O 3.215571 4.006649 4.543070 3.821355 4.868124 6 7 8 9 10 6 H 0.000000 7 C 4.575578 0.000000 8 C 5.299302 2.947803 0.000000 9 H 2.462759 5.313559 4.569991 0.000000 10 H 5.927039 4.028276 1.080604 4.755408 0.000000 11 H 5.997479 2.708342 1.080142 5.557937 1.801585 12 H 5.561467 1.080159 2.706995 6.009742 3.731419 13 C 3.393176 3.785145 2.442330 2.136003 2.699196 14 H 4.306405 4.661345 2.642477 2.496408 2.441044 15 C 2.137273 2.444242 3.777600 3.397219 4.658371 16 H 2.491206 2.643636 4.660269 4.306906 5.613079 17 O 3.966530 4.092246 3.612513 3.460875 3.998763 18 S 3.468434 3.748966 4.315871 3.893088 4.959641 19 O 3.321805 4.744314 5.647121 4.250811 6.295007 11 12 13 14 15 11 H 0.000000 12 H 2.092256 0.000000 13 C 3.453572 4.224867 0.000000 14 H 3.722151 4.928303 1.091135 0.000000 15 C 4.220270 3.453733 2.827521 3.915658 0.000000 16 H 4.930615 3.723748 3.918608 5.005961 1.091330 17 O 4.303541 4.562807 2.601222 3.000416 3.288275 18 S 4.825608 4.439957 3.351642 4.061844 2.713730 19 O 6.169809 5.571122 4.356957 5.094248 3.251715 16 17 18 19 16 H 0.000000 17 O 4.064313 0.000000 18 S 3.164412 1.416677 0.000000 19 O 3.386333 2.600134 1.415254 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4442194 0.8576431 0.8163961 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1078012334 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.705103604452E-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=8.17D-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=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.45D-08 Max=6.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.37D-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 0.000321693 -0.000153054 0.000429473 2 6 0.000833917 -0.000219870 0.001021195 3 6 0.001072252 -0.000238650 0.001131257 4 6 0.000696954 -0.000182397 0.000712583 5 1 -0.000032401 -0.000012654 -0.000048860 6 1 -0.000007996 -0.000013084 -0.000015890 7 6 -0.000130397 -0.000172913 -0.000192932 8 6 -0.000014774 0.000164275 -0.000257162 9 1 0.000042693 -0.000010151 0.000040639 10 1 0.000005339 0.000023499 -0.000036569 11 1 -0.000099662 0.000013599 -0.000109592 12 1 -0.000067130 -0.000010751 -0.000071194 13 6 0.001869874 -0.000414218 0.002115682 14 1 0.000251555 -0.000018208 0.000317029 15 6 0.001221763 -0.000242458 0.001536741 16 1 0.000146015 -0.000027287 0.000171202 17 8 -0.002337316 0.000686481 -0.003638634 18 16 -0.003175691 -0.000133865 -0.003168497 19 8 -0.000596687 0.000961705 0.000063529 ------------------------------------------------------------------- Cartesian Forces: Max 0.003638634 RMS 0.001014837 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 = 0.005997019 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 4.54779 # 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 -0.513936 -0.361206 1.781607 2 6 0 1.167635 0.887521 0.464156 3 6 0 1.691816 -0.403264 -0.059060 4 6 0 -0.026445 -1.621050 1.239379 5 1 0 1.350214 3.015998 0.544596 6 1 0 -1.334678 -0.406944 2.499198 7 6 0 1.714754 2.075953 0.158842 8 6 0 2.781929 -0.482897 -0.839566 9 1 0 -0.524943 -2.534109 1.559462 10 1 0 3.167500 -1.416021 -1.224654 11 1 0 3.361534 0.373570 -1.151402 12 1 0 2.569943 2.191603 -0.490805 13 6 0 0.976336 -1.631881 0.337324 14 1 0 1.307396 -2.558126 -0.134984 15 6 0 0.010641 0.815460 1.375542 16 1 0 -0.367708 1.765492 1.756603 17 8 0 -0.786509 -0.762557 -1.429695 18 16 0 -1.459012 0.359982 -0.889387 19 8 0 -2.751424 0.557002 -0.348834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.474405 0.000000 3 C 2.873180 1.488169 0.000000 4 C 1.455632 2.884394 2.474139 0.000000 5 H 4.051019 2.137807 3.488903 4.886730 0.000000 6 H 1.091168 3.475430 3.962873 2.184644 4.769240 7 C 3.679696 1.343475 2.488880 4.226957 1.079528 8 C 4.212847 2.486701 1.343086 3.674830 4.025913 9 H 2.184256 3.971407 3.474785 1.088407 5.945574 10 H 4.868594 3.486810 2.135867 4.039156 5.106424 11 H 4.915455 2.772609 2.141177 4.601385 3.728839 12 H 4.603368 2.139871 2.773238 4.926570 1.799839 13 C 2.433408 2.529836 1.475984 1.348848 4.667496 14 H 3.437590 3.500141 2.190199 2.132163 5.615560 15 C 1.350782 1.474603 2.523830 2.440593 2.706897 16 H 2.131866 2.190555 3.498825 3.442767 2.446218 17 O 3.247743 3.182469 2.854790 2.904938 4.768740 18 S 2.923609 3.001608 3.346596 3.241664 4.123406 19 O 3.223079 4.016120 4.555048 3.832994 4.865009 6 7 8 9 10 6 H 0.000000 7 C 4.576142 0.000000 8 C 5.300903 2.946760 0.000000 9 H 2.462438 5.313252 4.571456 0.000000 10 H 5.929158 4.027209 1.080591 4.757685 0.000000 11 H 5.999207 2.706793 1.080148 5.559504 1.801569 12 H 5.562251 1.080169 2.705462 6.009515 3.729686 13 C 3.393369 3.784857 2.442417 2.135761 2.699550 14 H 4.306629 4.661219 2.641450 2.495835 2.439626 15 C 2.136997 2.444013 3.777893 3.397100 4.659000 16 H 2.491176 2.643080 4.659996 4.306989 5.613164 17 O 3.982857 4.103279 3.627701 3.484519 4.012885 18 S 3.476513 3.757144 4.324178 3.904499 4.967012 19 O 3.323800 4.744649 5.651567 4.260725 6.300282 11 12 13 14 15 11 H 0.000000 12 H 2.090035 0.000000 13 C 3.453593 4.224265 0.000000 14 H 3.721213 4.927531 1.091149 0.000000 15 C 4.220094 3.453556 2.828416 3.917186 0.000000 16 H 4.929622 3.723199 3.919560 5.007769 1.091291 17 O 4.309813 4.568846 2.643048 3.047094 3.315862 18 S 4.827680 4.443668 3.376871 4.091148 2.738110 19 O 6.168145 5.568575 4.377010 5.120915 3.266387 16 17 18 19 16 H 0.000000 17 O 4.088878 0.000000 18 S 3.188679 1.415728 0.000000 19 O 3.402267 2.601997 1.414689 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4367687 0.8514534 0.8128272 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6401827724 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760466846668E-02 A.U. after 13 cycles NFock= 12 Conv=0.97D-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=2.94D-07 Max=2.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.31D-08 Max=6.31D-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 0.000353683 -0.000155425 0.000427877 2 6 0.000753901 -0.000192996 0.000906669 3 6 0.000977997 -0.000210128 0.001015070 4 6 0.000719880 -0.000175376 0.000722768 5 1 -0.000027889 -0.000012655 -0.000038658 6 1 0.000000153 -0.000013089 -0.000008743 7 6 -0.000088327 -0.000158054 -0.000116062 8 6 0.000013734 0.000119881 -0.000179564 9 1 0.000050845 -0.000011437 0.000048587 10 1 0.000006916 0.000017890 -0.000026692 11 1 -0.000086297 0.000007441 -0.000091637 12 1 -0.000054230 -0.000009509 -0.000054748 13 6 0.001687176 -0.000358185 0.001894480 14 1 0.000221948 -0.000012131 0.000281389 15 6 0.001063073 -0.000223101 0.001317692 16 1 0.000122500 -0.000024465 0.000143749 17 8 -0.002227972 0.000626612 -0.003367400 18 16 -0.002941743 -0.000080818 -0.002937557 19 8 -0.000545349 0.000865545 0.000062780 ------------------------------------------------------------------- Cartesian Forces: Max 0.003367400 RMS 0.000933464 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 = 0.005965467 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 = 4.85099 # 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 -0.511055 -0.362316 1.785077 2 6 0 1.173185 0.885767 0.471048 3 6 0 1.698856 -0.404783 -0.051090 4 6 0 -0.020711 -1.622498 1.245250 5 1 0 1.347770 3.015290 0.541392 6 1 0 -1.334796 -0.408315 2.499128 7 6 0 1.714318 2.075001 0.158149 8 6 0 2.782452 -0.482201 -0.840934 9 1 0 -0.519948 -2.535479 1.564581 10 1 0 3.168405 -1.414784 -1.226918 11 1 0 3.355670 0.375775 -1.160354 12 1 0 2.566147 2.191162 -0.495818 13 6 0 0.989248 -1.634436 0.351711 14 1 0 1.328512 -2.562296 -0.111533 15 6 0 0.018643 0.813732 1.385343 16 1 0 -0.357334 1.763627 1.768973 17 8 0 -0.799536 -0.759021 -1.449200 18 16 0 -1.467479 0.359822 -0.897920 19 8 0 -2.754723 0.561974 -0.348384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.474075 0.000000 3 C 2.873503 1.488113 0.000000 4 C 1.455991 2.883777 2.473911 0.000000 5 H 4.050951 2.137825 3.488725 4.886434 0.000000 6 H 1.091116 3.475302 3.963164 2.184781 4.769692 7 C 3.679632 1.343506 2.488644 4.226537 1.079527 8 C 4.213964 2.486439 1.343141 3.675617 4.025119 9 H 2.184338 3.970823 3.474672 1.088459 5.945277 10 H 4.870137 3.486622 2.135942 4.040448 5.105604 11 H 4.916493 2.772149 2.141207 4.602170 3.727552 12 H 4.603466 2.139913 2.772888 4.926170 1.799843 13 C 2.433873 2.529723 1.475750 1.348545 4.667384 14 H 3.438175 3.500381 2.189901 2.131780 5.615705 15 C 1.350354 1.474480 2.524131 2.440572 2.706601 16 H 2.131554 2.190373 3.498936 3.442883 2.445607 17 O 3.271260 3.206916 2.884815 2.934658 4.776903 18 S 2.938487 3.020562 3.365624 3.258205 4.129014 19 O 3.231102 4.025515 4.566988 3.845310 4.862192 6 7 8 9 10 6 H 0.000000 7 C 4.576477 0.000000 8 C 5.302189 2.945905 0.000000 9 H 2.462150 5.312864 4.572559 0.000000 10 H 5.930870 4.026335 1.080580 4.759451 0.000000 11 H 6.000590 2.705523 1.080153 5.560673 1.801554 12 H 5.562764 1.080175 2.704212 6.009189 3.728279 13 C 3.393517 3.784589 2.442463 2.135557 2.699823 14 H 4.306785 4.661126 2.640598 2.495373 2.438457 15 C 2.136753 2.443792 3.778147 3.396972 4.659527 16 H 2.491163 2.642622 4.659788 4.307033 5.613243 17 O 3.999849 4.115181 3.643797 3.509537 4.027902 18 S 3.485336 3.765761 4.332916 3.917204 4.974826 19 O 3.326556 4.745331 5.656255 4.271752 6.305779 11 12 13 14 15 11 H 0.000000 12 H 2.088201 0.000000 13 C 3.453584 4.223756 0.000000 14 H 3.720437 4.926943 1.091155 0.000000 15 C 4.219968 3.453383 2.829134 3.918413 0.000000 16 H 4.928843 3.722742 3.920300 5.009191 1.091252 17 O 4.317051 4.576061 2.685029 3.093500 3.343292 18 S 4.830310 4.448105 3.402080 4.120041 2.761862 19 O 6.166917 5.566656 4.396780 5.146841 3.280359 16 17 18 19 16 H 0.000000 17 O 4.112898 0.000000 18 S 3.211761 1.414873 0.000000 19 O 3.416818 2.603763 1.414162 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4294133 0.8452273 0.8091222 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.1709045034 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.811048558688E-02 A.U. after 13 cycles NFock= 12 Conv=0.92D-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=2.90D-07 Max=2.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.15D-08 Max=6.05D-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 0.000378673 -0.000156915 0.000427683 2 6 0.000676921 -0.000170067 0.000799703 3 6 0.000886480 -0.000184625 0.000905971 4 6 0.000733270 -0.000168839 0.000729101 5 1 -0.000022866 -0.000012385 -0.000029225 6 1 0.000007119 -0.000013182 -0.000002001 7 6 -0.000045461 -0.000143713 -0.000048103 8 6 0.000043623 0.000084077 -0.000110159 9 1 0.000057315 -0.000012373 0.000055347 10 1 0.000009191 0.000013287 -0.000017615 11 1 -0.000073535 0.000002735 -0.000075435 12 1 -0.000041960 -0.000008371 -0.000040254 13 6 0.001519784 -0.000309035 0.001689535 14 1 0.000195442 -0.000007653 0.000248126 15 6 0.000920423 -0.000203074 0.001122298 16 1 0.000101266 -0.000021390 0.000118974 17 8 -0.002122088 0.000571300 -0.003109641 18 16 -0.002726051 -0.000035415 -0.002726704 19 8 -0.000497546 0.000775639 0.000062400 ------------------------------------------------------------------- Cartesian Forces: Max 0.003109641 RMS 0.000858785 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 = 0.005852537 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 5.15418 # 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 -0.507696 -0.363528 1.788860 2 6 0 1.178626 0.884084 0.477686 3 6 0 1.705833 -0.406235 -0.043322 4 6 0 -0.014338 -1.624013 1.251684 5 1 0 1.345635 3.014505 0.538821 6 1 0 -1.334167 -0.409780 2.499654 7 6 0 1.714201 2.074042 0.157948 8 6 0 2.783248 -0.481706 -0.841838 9 1 0 -0.513816 -2.537005 1.570766 10 1 0 3.169624 -1.413833 -1.228476 11 1 0 3.350362 0.377614 -1.168474 12 1 0 2.563057 2.190717 -0.499786 13 6 0 1.001939 -1.636854 0.365738 14 1 0 1.348866 -2.566114 -0.088941 15 6 0 0.026196 0.811997 1.394460 16 1 0 -0.347996 1.761752 1.780070 17 8 0 -0.813080 -0.755528 -1.468899 18 16 0 -1.476067 0.359793 -0.906589 19 8 0 -2.758038 0.566848 -0.347887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.473741 0.000000 3 C 2.873747 1.488059 0.000000 4 C 1.456290 2.883190 2.473663 0.000000 5 H 4.050745 2.137831 3.488566 4.886056 0.000000 6 H 1.091065 3.475137 3.963375 2.184889 4.769899 7 C 3.679462 1.343529 2.488444 4.226075 1.079526 8 C 4.214837 2.486230 1.343186 3.676165 4.024481 9 H 2.184400 3.970269 3.474521 1.088507 5.944891 10 H 4.871359 3.486471 2.136008 4.041408 5.104944 11 H 4.917288 2.771785 2.141229 4.602703 3.726525 12 H 4.603433 2.139951 2.772608 4.925726 1.799847 13 C 2.434262 2.529601 1.475541 1.348289 4.667251 14 H 3.438654 3.500559 2.189654 2.131468 5.615818 15 C 1.349982 1.474370 2.524378 2.440527 2.706303 16 H 2.131290 2.190224 3.499019 3.442952 2.445092 17 O 3.295438 3.231782 2.915338 2.965438 4.785827 18 S 2.954045 3.039489 3.384747 3.275710 4.135058 19 O 3.239650 4.034791 4.578842 3.858288 4.859774 6 7 8 9 10 6 H 0.000000 7 C 4.576626 0.000000 8 C 5.303193 2.945213 0.000000 9 H 2.461888 5.312425 4.573351 0.000000 10 H 5.932218 4.025630 1.080572 4.760777 0.000000 11 H 6.001664 2.704494 1.080157 5.561502 1.801540 12 H 5.563056 1.080178 2.703208 6.008801 3.727157 13 C 3.393626 3.784342 2.442472 2.135386 2.700022 14 H 4.306886 4.661059 2.639898 2.495006 2.437509 15 C 2.136536 2.443579 3.778364 3.396839 4.659963 16 H 2.491162 2.642245 4.659635 4.307042 5.613318 17 O 4.017523 4.127983 3.660841 3.535927 4.043896 18 S 3.494978 3.774877 4.342129 3.931241 4.983152 19 O 3.330121 4.746412 5.661211 4.283885 6.311553 11 12 13 14 15 11 H 0.000000 12 H 2.086705 0.000000 13 C 3.453546 4.223331 0.000000 14 H 3.719800 4.926510 1.091153 0.000000 15 C 4.219881 3.453216 2.829702 3.919384 0.000000 16 H 4.928245 3.722363 3.920865 5.010286 1.091214 17 O 4.325334 4.584522 2.727072 3.139509 3.370510 18 S 4.833562 4.453346 3.427234 4.148461 2.784979 19 O 6.166176 5.565435 4.416219 5.171960 3.293604 16 17 18 19 16 H 0.000000 17 O 4.136279 0.000000 18 S 3.233600 1.414103 0.000000 19 O 3.429913 2.605419 1.413672 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4221670 0.8389707 0.8052740 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7003138047 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.857276300786E-02 A.U. after 13 cycles NFock= 12 Conv=0.84D-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=5.98D-08 Max=5.77D-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 0.000396645 -0.000157206 0.000427436 2 6 0.000604614 -0.000150553 0.000701877 3 6 0.000799264 -0.000161904 0.000805126 4 6 0.000736820 -0.000162283 0.000729964 5 1 -0.000017662 -0.000011869 -0.000020771 6 1 0.000012919 -0.000013288 0.000004178 7 6 -0.000003857 -0.000129963 0.000010296 8 6 0.000072977 0.000056059 -0.000049947 9 1 0.000062129 -0.000012904 0.000060694 10 1 0.000011762 0.000009640 -0.000009625 11 1 -0.000061551 -0.000000661 -0.000061045 12 1 -0.000030653 -0.000007347 -0.000027755 13 6 0.001366463 -0.000266012 0.001500754 14 1 0.000171813 -0.000004509 0.000217374 15 6 0.000793797 -0.000183370 0.000950515 16 1 0.000082520 -0.000018364 0.000097064 17 8 -0.002016874 0.000519660 -0.002863072 18 16 -0.002528292 0.000002245 -0.002535175 19 8 -0.000452834 0.000692627 0.000062112 ------------------------------------------------------------------- Cartesian Forces: Max 0.002863072 RMS 0.000790307 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 = 0.005671497 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 5.45737 # 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 -0.503865 -0.364840 1.792976 2 6 0 1.183940 0.882471 0.484047 3 6 0 1.712715 -0.407618 -0.035789 4 6 0 -0.007350 -1.625594 1.258672 5 1 0 1.343891 3.013651 0.536913 6 1 0 -1.332785 -0.411347 2.500819 7 6 0 1.714443 2.073076 0.158248 8 6 0 2.784349 -0.481386 -0.842267 9 1 0 -0.506587 -2.538680 1.578008 10 1 0 3.171219 -1.413131 -1.229308 11 1 0 3.345665 0.379128 -1.175717 12 1 0 2.560728 2.190262 -0.502702 13 6 0 1.014378 -1.639139 0.379361 14 1 0 1.368415 -2.569597 -0.067303 15 6 0 0.033297 0.810266 1.402896 16 1 0 -0.339704 1.759890 1.789875 17 8 0 -0.827117 -0.752094 -1.488719 18 16 0 -1.484781 0.359895 -0.915410 19 8 0 -2.761362 0.571612 -0.347340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.473411 0.000000 3 C 2.873923 1.488006 0.000000 4 C 1.456540 2.882639 2.473402 0.000000 5 H 4.050444 2.137827 3.488424 4.885630 0.000000 6 H 1.091015 3.474945 3.963516 2.184972 4.769920 7 C 3.679219 1.343547 2.488272 4.225596 1.079527 8 C 4.215499 2.486066 1.343223 3.676512 4.023971 9 H 2.184445 3.969749 3.474344 1.088549 5.944454 10 H 4.872305 3.486353 2.136067 4.042090 5.104417 11 H 4.917875 2.771502 2.141245 4.603028 3.725710 12 H 4.603304 2.139984 2.772384 4.925263 1.799850 13 C 2.434586 2.529472 1.475353 1.348072 4.667104 14 H 3.439044 3.500684 2.189449 2.131215 5.615900 15 C 1.349658 1.474272 2.524579 2.440464 2.706010 16 H 2.131064 2.190101 3.499080 3.442984 2.444652 17 O 3.320238 3.256986 2.946254 2.997195 4.795549 18 S 2.970318 3.058372 3.403938 3.294177 4.141625 19 O 3.248721 4.043914 4.590568 3.871895 4.857835 6 7 8 9 10 6 H 0.000000 7 C 4.576636 0.000000 8 C 5.303953 2.944657 0.000000 9 H 2.461652 5.311966 4.573888 0.000000 10 H 5.933252 4.025065 1.080564 4.761737 0.000000 11 H 6.002471 2.703665 1.080161 5.562054 1.801526 12 H 5.563178 1.080178 2.702408 6.008383 3.726271 13 C 3.393705 3.784115 2.442450 2.135243 2.700159 14 H 4.306945 4.661010 2.639330 2.494722 2.436754 15 C 2.136341 2.443377 3.778546 3.396701 4.660317 16 H 2.491168 2.641933 4.659527 4.307022 5.613387 17 O 4.035867 4.141692 3.678841 3.563628 4.060905 18 S 3.505501 3.784543 4.351848 3.946610 4.992043 19 O 3.334523 4.747930 5.666451 4.297079 6.317641 11 12 13 14 15 11 H 0.000000 12 H 2.085493 0.000000 13 C 3.453486 4.222978 0.000000 14 H 3.719284 4.926199 1.091147 0.000000 15 C 4.219823 3.453057 2.830147 3.920140 0.000000 16 H 4.927797 3.722047 3.921286 5.011111 1.091177 17 O 4.334713 4.594254 2.769057 3.184980 3.397457 18 S 4.837493 4.459452 3.452299 4.176354 2.807479 19 O 6.165957 5.564962 4.435282 5.196216 3.306115 16 17 18 19 16 H 0.000000 17 O 4.158943 0.000000 18 S 3.254190 1.413409 0.000000 19 O 3.441528 2.606961 1.413218 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4150440 0.8326922 0.8012783 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2289553080 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.899544292923E-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=5.80D-08 Max=5.47D-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 0.000407859 -0.000155932 0.000425886 2 6 0.000538156 -0.000133868 0.000614096 3 6 0.000717534 -0.000141754 0.000713133 4 6 0.000730810 -0.000155309 0.000724119 5 1 -0.000012573 -0.000011159 -0.000013391 6 1 0.000017596 -0.000013332 0.000009640 7 6 0.000034639 -0.000116876 0.000058991 8 6 0.000100152 0.000034846 0.000000629 9 1 0.000065343 -0.000013003 0.000064475 10 1 0.000014298 0.000006845 -0.000002866 11 1 -0.000050505 -0.000002949 -0.000048480 12 1 -0.000020574 -0.000006436 -0.000017205 13 6 0.001226234 -0.000228498 0.001328134 14 1 0.000150824 -0.000002420 0.000189251 15 6 0.000682990 -0.000164744 0.000801941 16 1 0.000066366 -0.000015621 0.000078089 17 8 -0.001910646 0.000470851 -0.002626332 18 16 -0.002347673 0.000032688 -0.002361711 19 8 -0.000410829 0.000616669 0.000061603 ------------------------------------------------------------------- Cartesian Forces: Max 0.002626332 RMS 0.000727490 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 = 0.005446399 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 5.76056 # 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 -0.499576 -0.366246 1.797437 2 6 0 1.189115 0.880927 0.490124 3 6 0 1.719481 -0.408934 -0.028513 4 6 0 0.000211 -1.627238 1.266185 5 1 0 1.342602 3.012740 0.535678 6 1 0 -1.330661 -0.413017 2.502644 7 6 0 1.715071 2.072106 0.159043 8 6 0 2.785775 -0.481212 -0.842223 9 1 0 -0.498330 -2.540490 1.586260 10 1 0 3.173233 -1.412639 -1.229425 11 1 0 3.341615 0.380361 -1.182062 12 1 0 2.559188 2.189789 -0.504583 13 6 0 1.026541 -1.641296 0.392541 14 1 0 1.387131 -2.572760 -0.046695 15 6 0 0.039960 0.808546 1.410680 16 1 0 -0.332433 1.758059 1.798416 17 8 0 -0.841605 -0.748736 -1.508574 18 16 0 -1.493629 0.360120 -0.924401 19 8 0 -2.764687 0.576254 -0.346739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.473092 0.000000 3 C 2.874044 1.487957 0.000000 4 C 1.456749 2.882127 2.473135 0.000000 5 H 4.050086 2.137816 3.488295 4.885186 0.000000 6 H 1.090966 3.474737 3.963602 2.185036 4.769811 7 C 3.678934 1.343559 2.488123 4.225121 1.079528 8 C 4.215988 2.485940 1.343254 3.676701 4.023563 9 H 2.184476 3.969267 3.474150 1.088587 5.943999 10 H 4.873023 3.486262 2.136120 4.042548 5.103996 11 H 4.918290 2.771287 2.141256 4.603188 3.725064 12 H 4.603113 2.140015 2.772203 4.924802 1.799854 13 C 2.434855 2.529341 1.475185 1.347889 4.666951 14 H 3.439360 3.500764 2.189277 2.131013 5.615956 15 C 1.349376 1.474183 2.524742 2.440389 2.705730 16 H 2.130870 2.189998 3.499125 3.442986 2.444273 17 O 3.345593 3.282441 2.977450 3.029803 4.806082 18 S 2.987332 3.077213 3.423177 3.313581 4.148786 19 O 3.258301 4.052865 4.602133 3.886073 4.856434 6 7 8 9 10 6 H 0.000000 7 C 4.576548 0.000000 8 C 5.304511 2.944210 0.000000 9 H 2.461438 5.311510 4.574222 0.000000 10 H 5.934024 4.024615 1.080558 4.762406 0.000000 11 H 6.003055 2.703000 1.080164 5.562387 1.801511 12 H 5.563178 1.080177 2.701775 6.007960 3.725578 13 C 3.393760 3.783907 2.442405 2.135123 2.700249 14 H 4.306973 4.660972 2.638872 2.494504 2.436164 15 C 2.136166 2.443189 3.778696 3.396561 4.660602 16 H 2.491178 2.641674 4.659456 4.306978 5.613451 17 O 4.054843 4.156283 3.697767 3.592523 4.078924 18 S 3.516950 3.794800 4.362097 3.963280 5.001531 19 O 3.339771 4.749908 5.671981 4.311259 6.324059 11 12 13 14 15 11 H 0.000000 12 H 2.084514 0.000000 13 C 3.453409 4.222683 0.000000 14 H 3.718869 4.925978 1.091136 0.000000 15 C 4.219783 3.452908 2.830490 3.920720 0.000000 16 H 4.927466 3.721783 3.921595 5.011719 1.091142 17 O 4.345204 4.605249 2.810849 3.229771 3.424080 18 S 4.842146 4.466460 3.477249 4.203681 2.829414 19 O 6.166284 5.565255 4.453928 5.219570 3.317910 16 17 18 19 16 H 0.000000 17 O 4.180844 0.000000 18 S 3.273582 1.412783 0.000000 19 O 3.451697 2.608391 1.412797 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4080574 0.8264026 0.7971329 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7574976090 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.938209971844E-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=5.89D-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=5.60D-08 Max=5.16D-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 0.000412805 -0.000152832 0.000422106 2 6 0.000478285 -0.000119450 0.000536696 3 6 0.000642166 -0.000123924 0.000630220 4 6 0.000715940 -0.000147652 0.000710887 5 1 -0.000007830 -0.000010315 -0.000007105 6 1 0.000021230 -0.000013259 0.000014289 7 6 0.000068614 -0.000104555 0.000098281 8 6 0.000123840 0.000019353 0.000041624 9 1 0.000067059 -0.000012682 0.000066624 10 1 0.000016548 0.000004782 0.000002614 11 1 -0.000040540 -0.000004339 -0.000037697 12 1 -0.000011927 -0.000005623 -0.000008533 13 6 0.001098304 -0.000195940 0.001171559 14 1 0.000132250 -0.000001136 0.000163834 15 6 0.000587531 -0.000147672 0.000675727 16 1 0.000052830 -0.000013324 0.000062056 17 8 -0.001802728 0.000424088 -0.002399040 18 16 -0.002183171 0.000056862 -0.002204714 19 8 -0.000371208 0.000547618 0.000060572 ------------------------------------------------------------------- Cartesian Forces: Max 0.002399040 RMS 0.000669810 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 = 0.005204311 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 6.06375 # 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 -0.494853 -0.367737 1.802244 2 6 0 1.194152 0.879450 0.495928 3 6 0 1.726119 -0.410182 -0.021505 4 6 0 0.008289 -1.628934 1.274177 5 1 0 1.341808 3.011784 0.535111 6 1 0 -1.327820 -0.414788 2.505135 7 6 0 1.716099 2.071135 0.160319 8 6 0 2.787534 -0.481155 -0.841725 9 1 0 -0.489142 -2.542415 1.595440 10 1 0 3.175683 -1.412314 -1.228862 11 1 0 3.338229 0.381356 -1.187513 12 1 0 2.558434 2.189299 -0.505478 13 6 0 1.038407 -1.643330 0.405249 14 1 0 1.405002 -2.575627 -0.027164 15 6 0 0.046220 0.806844 1.417860 16 1 0 -0.326113 1.756269 1.805774 17 8 0 -0.856492 -0.745476 -1.528369 18 16 0 -1.502619 0.360464 -0.933584 19 8 0 -2.768006 0.580766 -0.346084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.472787 0.000000 3 C 2.874123 1.487910 0.000000 4 C 1.456923 2.881655 2.472871 0.000000 5 H 4.049705 2.137799 3.488175 4.884747 0.000000 6 H 1.090918 3.474522 3.963644 2.185084 4.769622 7 C 3.678631 1.343568 2.487990 4.224666 1.079529 8 C 4.216337 2.485845 1.343279 3.676771 4.023235 9 H 2.184497 3.968825 3.473948 1.088621 5.943552 10 H 4.873559 3.486193 2.136168 4.042835 5.103659 11 H 4.918568 2.771125 2.141262 4.603226 3.724551 12 H 4.602888 2.140043 2.772053 4.924359 1.799858 13 C 2.435081 2.529208 1.475032 1.347734 4.666797 14 H 3.439616 3.500805 2.189132 2.130850 5.615986 15 C 1.349129 1.474104 2.524874 2.440306 2.705468 16 H 2.130701 2.189912 3.499159 3.442967 2.443943 17 O 3.371417 3.308067 3.008811 3.063104 4.817414 18 S 3.005100 3.096034 3.442461 3.333880 4.156600 19 O 3.268363 4.061637 4.613512 3.900748 4.855607 6 7 8 9 10 6 H 0.000000 7 C 4.576397 0.000000 8 C 5.304904 2.943849 0.000000 9 H 2.461244 5.311074 4.574404 0.000000 10 H 5.934587 4.024255 1.080552 4.762852 0.000000 11 H 6.003457 2.702464 1.080167 5.562557 1.801495 12 H 5.563095 1.080175 2.701272 6.007554 3.725036 13 C 3.393798 3.783716 2.442343 2.135022 2.700303 14 H 4.306980 4.660936 2.638507 2.494339 2.435711 15 C 2.136008 2.443019 3.778819 3.396422 4.660830 16 H 2.491187 2.641456 4.659411 4.306914 5.613511 17 O 4.074390 4.171714 3.717563 3.622447 4.097903 18 S 3.529356 3.805676 4.372890 3.981182 5.011630 19 O 3.345850 4.752351 5.677795 4.326315 6.330806 11 12 13 14 15 11 H 0.000000 12 H 2.083724 0.000000 13 C 3.453321 4.222434 0.000000 14 H 3.718538 4.925820 1.091123 0.000000 15 C 4.219755 3.452772 2.830754 3.921159 0.000000 16 H 4.927225 3.721560 3.921818 5.012159 1.091108 17 O 4.356790 4.617460 2.852308 3.273748 3.450341 18 S 4.847548 4.474379 3.502067 4.230424 2.850868 19 O 6.167161 5.566305 4.472123 5.241996 3.329035 16 17 18 19 16 H 0.000000 17 O 4.201969 0.000000 18 S 3.291887 1.412216 0.000000 19 O 3.460512 2.609713 1.412407 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4012179 0.8201139 0.7928380 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2866475038 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973594227332E-02 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-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=5.40D-08 Max=4.87D-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 0.000412149 -0.000147833 0.000415556 2 6 0.000425352 -0.000106792 0.000469566 3 6 0.000573679 -0.000108181 0.000556318 4 6 0.000693270 -0.000139198 0.000690195 5 1 -0.000003606 -0.000009398 -0.000001890 6 1 0.000023911 -0.000013034 0.000018063 7 6 0.000097119 -0.000093095 0.000128773 8 6 0.000143153 0.000008537 0.000073492 9 1 0.000067395 -0.000011988 0.000067173 10 1 0.000018341 0.000003320 0.000006853 11 1 -0.000031751 -0.000005038 -0.000028614 12 1 -0.000004794 -0.000004901 -0.000001592 13 6 0.000982012 -0.000167804 0.001030762 14 1 0.000115865 -0.000000425 0.000141142 15 6 0.000506733 -0.000132399 0.000570626 16 1 0.000041818 -0.000011531 0.000048864 17 8 -0.001693356 0.000378847 -0.002181606 18 16 -0.002033528 0.000075792 -0.002062462 19 8 -0.000333762 0.000485120 0.000058780 ------------------------------------------------------------------- Cartesian Forces: Max 0.002181606 RMS 0.000616798 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 = 0.004971898 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 = 6.36695 # 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 -0.489724 -0.369302 1.807391 2 6 0 1.199065 0.878036 0.501479 3 6 0 1.732624 -0.411364 -0.014764 4 6 0 0.016815 -1.630669 1.282585 5 1 0 1.341527 3.010796 0.535190 6 1 0 -1.324297 -0.416650 2.508278 7 6 0 1.717525 2.070169 0.162052 8 6 0 2.789621 -0.481187 -0.840802 9 1 0 -0.479143 -2.544430 1.605431 10 1 0 3.178561 -1.412117 -1.227679 11 1 0 3.335505 0.382158 -1.192098 12 1 0 2.558434 2.188794 -0.505459 13 6 0 1.049963 -1.645244 0.417469 14 1 0 1.422033 -2.578217 -0.008727 15 6 0 0.052124 0.805163 1.424509 16 1 0 -0.320638 1.754525 1.812073 17 8 0 -0.871720 -0.742343 -1.548009 18 16 0 -1.511763 0.360919 -0.942983 19 8 0 -2.771310 0.585144 -0.345376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.472501 0.000000 3 C 2.874169 1.487866 0.000000 4 C 1.457069 2.881222 2.472614 0.000000 5 H 4.049325 2.137779 3.488063 4.884328 0.000000 6 H 1.090870 3.474307 3.963652 2.185120 4.769390 7 C 3.678329 1.343574 2.487870 4.224240 1.079530 8 C 4.216579 2.485774 1.343300 3.676756 4.022968 9 H 2.184509 3.968421 3.473747 1.088652 5.943129 10 H 4.873954 3.486143 2.136212 4.042997 5.103387 11 H 4.918740 2.771006 2.141266 4.603177 3.724139 12 H 4.602651 2.140069 2.771924 4.923944 1.799861 13 C 2.435271 2.529077 1.474894 1.347602 4.666645 14 H 3.439826 3.500816 2.189008 2.130721 5.615995 15 C 1.348913 1.474031 2.524980 2.440218 2.705229 16 H 2.130553 2.189838 3.499186 3.442931 2.443652 17 O 3.397615 3.333793 3.040230 3.096915 4.829517 18 S 3.023630 3.114878 3.461800 3.355015 4.165105 19 O 3.278873 4.070237 4.624690 3.915830 4.855369 6 7 8 9 10 6 H 0.000000 7 C 4.576213 0.000000 8 C 5.305169 2.943556 0.000000 9 H 2.461070 5.310670 4.574478 0.000000 10 H 5.934986 4.023965 1.080546 4.763134 0.000000 11 H 6.003719 2.702030 1.080168 5.562610 1.801477 12 H 5.562962 1.080172 2.700870 6.007174 3.724610 13 C 3.393823 3.783540 2.442271 2.134936 2.700332 14 H 4.306973 4.660898 2.638216 2.494217 2.435370 15 C 2.135865 2.442866 3.778917 3.396284 4.661012 16 H 2.491192 2.641270 4.659385 4.306837 5.613565 17 O 4.094431 4.187925 3.738149 3.653194 4.117765 18 S 3.542733 3.817189 4.384231 4.000221 5.022335 19 O 3.352727 4.755252 5.683877 4.342109 6.337861 11 12 13 14 15 11 H 0.000000 12 H 2.083086 0.000000 13 C 3.453227 4.222219 0.000000 14 H 3.718275 4.925703 1.091109 0.000000 15 C 4.219734 3.452651 2.830955 3.921489 0.000000 16 H 4.927050 3.721371 3.921977 5.012472 1.091077 17 O 4.369430 4.630813 2.893303 3.316795 3.476223 18 S 4.853712 4.483197 3.526749 4.256584 2.871953 19 O 6.168577 5.568078 4.489843 5.263489 3.339563 16 17 18 19 16 H 0.000000 17 O 4.222345 0.000000 18 S 3.309267 1.411701 0.000000 19 O 3.468116 2.610937 1.412045 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3945330 0.8138378 0.7883956 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8170738227 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100598444697E-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=9.40D-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 0.000406647 -0.000141057 0.000406105 2 6 0.000379398 -0.000095502 0.000412314 3 6 0.000512286 -0.000094287 0.000491129 4 6 0.000664115 -0.000129983 0.000662578 5 1 0.000000011 -0.000008459 0.000002340 6 1 0.000025748 -0.000012645 0.000020961 7 6 0.000119700 -0.000082534 0.000151252 8 6 0.000157620 0.000001435 0.000097018 9 1 0.000066509 -0.000011007 0.000066258 10 1 0.000019583 0.000002335 0.000009933 11 1 -0.000024175 -0.000005234 -0.000021098 12 1 0.000000821 -0.000004262 0.000003753 13 6 0.000876692 -0.000143568 0.000905183 14 1 0.000101448 -0.000000093 0.000121118 15 6 0.000439620 -0.000118926 0.000484957 16 1 0.000033164 -0.000010217 0.000038360 17 8 -0.001583407 0.000334834 -0.001975012 18 16 -0.001897431 0.000090446 -0.001933223 19 8 -0.000298349 0.000428724 0.000056074 ------------------------------------------------------------------- Cartesian Forces: Max 0.001975012 RMS 0.000568058 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 = 0.004773509 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 6.67015 # 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 -0.484219 -0.370928 1.812862 2 6 0 1.203874 0.876682 0.506814 3 6 0 1.739000 -0.412482 -0.008278 4 6 0 0.025715 -1.632429 1.291334 5 1 0 1.341758 3.009787 0.535887 6 1 0 -1.320139 -0.418593 2.512047 7 6 0 1.719334 2.069212 0.164211 8 6 0 2.792022 -0.481283 -0.839491 9 1 0 -0.468467 -2.546506 1.616094 10 1 0 3.181842 -1.412011 -1.225950 11 1 0 3.333425 0.382807 -1.195862 12 1 0 2.559127 2.188281 -0.504618 13 6 0 1.061203 -1.647046 0.429198 14 1 0 1.438242 -2.580556 0.008622 15 6 0 0.057740 0.803505 1.430715 16 1 0 -0.315871 1.752825 1.817480 17 8 0 -0.887226 -0.739365 -1.567405 18 16 0 -1.521072 0.361477 -0.952622 19 8 0 -2.774590 0.589384 -0.344619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.472236 0.000000 3 C 2.874192 1.487825 0.000000 4 C 1.457192 2.880827 2.472369 0.000000 5 H 4.048962 2.137755 3.487957 4.883937 0.000000 6 H 1.090823 3.474096 3.963636 2.185146 4.769140 7 C 3.678040 1.343579 2.487759 4.223849 1.079532 8 C 4.216742 2.485723 1.343318 3.676684 4.022748 9 H 2.184515 3.968053 3.473551 1.088679 5.942740 10 H 4.874242 3.486107 2.136253 4.043073 5.103164 11 H 4.918835 2.770921 2.141268 4.603071 3.723805 12 H 4.602415 2.140093 2.771810 4.923560 1.799865 13 C 2.435433 2.528949 1.474769 1.347489 4.666496 14 H 3.439999 3.500802 2.188901 2.130617 5.615982 15 C 1.348721 1.473964 2.525066 2.440128 2.705014 16 H 2.130420 2.189772 3.499206 3.442885 2.443393 17 O 3.424086 3.359567 3.071612 3.131041 4.842350 18 S 3.042923 3.133802 3.481216 3.376914 4.174326 19 O 3.289791 4.078682 4.635661 3.931222 4.855714 6 7 8 9 10 6 H 0.000000 7 C 4.576015 0.000000 8 C 5.305338 2.943314 0.000000 9 H 2.460913 5.310301 4.574477 0.000000 10 H 5.935263 4.023729 1.080540 4.763303 0.000000 11 H 6.003873 2.701675 1.080170 5.562585 1.801458 12 H 5.562803 1.080168 2.700546 6.006826 3.724271 13 C 3.393840 3.783375 2.442194 2.134863 2.700346 14 H 4.306958 4.660854 2.637985 2.494126 2.435120 15 C 2.135733 2.442732 3.778996 3.396150 4.661158 16 H 2.491192 2.641110 4.659371 4.306749 5.613613 17 O 4.114881 4.204849 3.759433 3.684533 4.138401 18 S 3.557080 3.829348 4.396114 4.020279 5.033623 19 O 3.360356 4.758587 5.690201 4.358486 6.345188 11 12 13 14 15 11 H 0.000000 12 H 2.082569 0.000000 13 C 3.453131 4.222028 0.000000 14 H 3.718066 4.925607 1.091093 0.000000 15 C 4.219716 3.452543 2.831108 3.921734 0.000000 16 H 4.926920 3.721207 3.922089 5.012691 1.091046 17 O 4.383059 4.645211 2.933716 3.358816 3.501733 18 S 4.860633 4.492877 3.551300 4.282182 2.892807 19 O 6.170505 5.570512 4.507074 5.284056 3.349590 16 17 18 19 16 H 0.000000 17 O 4.242041 0.000000 18 S 3.325932 1.411230 0.000000 19 O 3.474704 2.612072 1.411707 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3880064 0.8075852 0.7838091 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3493490046 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.103563923564E-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=5.84D-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 0.000397185 -0.000132775 0.000394035 2 6 0.000340136 -0.000085270 0.000364249 3 6 0.000457859 -0.000082010 0.000434142 4 6 0.000629875 -0.000120159 0.000629039 5 1 0.000002982 -0.000007539 0.000005662 6 1 0.000026862 -0.000012102 0.000023041 7 6 0.000136393 -0.000072885 0.000166688 8 6 0.000167188 -0.000002799 0.000113217 9 1 0.000064566 -0.000009844 0.000064072 10 1 0.000020247 0.000001708 0.000011981 11 1 -0.000017797 -0.000005078 -0.000014991 12 1 0.000005010 -0.000003692 0.000007687 13 6 0.000781687 -0.000122724 0.000793988 14 1 0.000088784 0.000000006 0.000103626 15 6 0.000384998 -0.000107093 0.000416741 16 1 0.000026620 -0.000009289 0.000030308 17 8 -0.001474177 0.000291997 -0.001780495 18 16 -0.001773578 0.000101593 -0.001815370 19 8 -0.000264840 0.000377955 0.000052380 ------------------------------------------------------------------- Cartesian Forces: Max 0.001815370 RMS 0.000523276 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 = 0.004630488 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 = 6.97335 # 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 -0.478371 -0.372598 1.818641 2 6 0 1.208608 0.875386 0.511976 3 6 0 1.745256 -0.413535 -0.002026 4 6 0 0.034910 -1.634194 1.300346 5 1 0 1.342484 3.008771 0.537163 6 1 0 -1.315396 -0.420601 2.516408 7 6 0 1.721503 2.068272 0.166759 8 6 0 2.794714 -0.481418 -0.837836 9 1 0 -0.457262 -2.548613 1.627271 10 1 0 3.185481 -1.411963 -1.223761 11 1 0 3.331954 0.383338 -1.198862 12 1 0 2.560437 2.187770 -0.503064 13 6 0 1.072126 -1.648738 0.440441 14 1 0 1.453654 -2.582663 0.024908 15 6 0 0.063144 0.801873 1.436582 16 1 0 -0.311651 1.751164 1.822190 17 8 0 -0.902954 -0.736574 -1.586478 18 16 0 -1.530557 0.362131 -0.962529 19 8 0 -2.777835 0.593482 -0.343822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.471990 0.000000 3 C 2.874200 1.487787 0.000000 4 C 1.457296 2.880467 2.472138 0.000000 5 H 4.048624 2.137729 3.487855 4.883577 0.000000 6 H 1.090776 3.473892 3.963603 2.185164 4.768891 7 C 3.677772 1.343582 2.487654 4.223491 1.079533 8 C 4.216847 2.485687 1.343334 3.676579 4.022563 9 H 2.184516 3.967717 3.473364 1.088704 5.942385 10 H 4.874454 3.486083 2.136291 4.043093 5.102977 11 H 4.918876 2.770862 2.141269 4.602931 3.723529 12 H 4.602190 2.140116 2.771705 4.923209 1.799868 13 C 2.435572 2.528823 1.474654 1.347392 4.666351 14 H 3.440144 3.500770 2.188806 2.130533 5.615951 15 C 1.348551 1.473903 2.525137 2.440038 2.704822 16 H 2.130299 2.189711 3.499222 3.442830 2.443161 17 O 3.450737 3.385355 3.102880 3.165290 4.855869 18 S 3.062978 3.152876 3.500740 3.399501 4.184274 19 O 3.301074 4.087002 4.646425 3.946817 4.856622 6 7 8 9 10 6 H 0.000000 7 C 4.575816 0.000000 8 C 5.305436 2.943113 0.000000 9 H 2.460772 5.309967 4.574429 0.000000 10 H 5.935449 4.023533 1.080533 4.763395 0.000000 11 H 6.003949 2.701384 1.080171 5.562511 1.801438 12 H 5.562633 1.080163 2.700281 6.006510 3.723997 13 C 3.393851 3.783221 2.442117 2.134800 2.700351 14 H 4.306939 4.660801 2.637803 2.494058 2.434941 15 C 2.135612 2.442616 3.779059 3.396019 4.661275 16 H 2.491185 2.640971 4.659363 4.306655 5.613655 17 O 4.135652 4.222415 3.781312 3.716222 4.159689 18 S 3.572389 3.842149 4.408525 4.041220 5.045460 19 O 3.368680 4.762325 5.696732 4.375275 6.352735 11 12 13 14 15 11 H 0.000000 12 H 2.082149 0.000000 13 C 3.453037 4.221855 0.000000 14 H 3.717901 4.925521 1.091076 0.000000 15 C 4.219699 3.452450 2.831226 3.921917 0.000000 16 H 4.926820 3.721064 3.922168 5.012842 1.091016 17 O 4.397601 4.660542 2.973447 3.399737 3.526906 18 S 4.868297 4.503366 3.575735 4.307245 2.913588 19 O 6.172906 5.573532 4.523806 5.303712 3.359230 16 17 18 19 16 H 0.000000 17 O 4.261162 0.000000 18 S 3.342126 1.410798 0.000000 19 O 3.480502 2.613125 1.411390 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3816371 0.8013653 0.7790836 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.8839188159 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106279375568E-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=1.13D-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 0.000384638 -0.000123400 0.000379873 2 6 0.000307043 -0.000075877 0.000324487 3 6 0.000410017 -0.000071118 0.000384705 4 6 0.000591980 -0.000109932 0.000590922 5 1 0.000005330 -0.000006662 0.000008201 6 1 0.000027376 -0.000011427 0.000024400 7 6 0.000147605 -0.000064104 0.000176124 8 6 0.000172147 -0.000004878 0.000123227 9 1 0.000061755 -0.000008608 0.000060873 10 1 0.000020365 0.000001338 0.000013153 11 1 -0.000012547 -0.000004694 -0.000010113 12 1 0.000007926 -0.000003180 0.000010385 13 6 0.000696225 -0.000104777 0.000696069 14 1 0.000077684 -0.000000033 0.000088471 15 6 0.000341526 -0.000096623 0.000363806 16 1 0.000021900 -0.000008621 0.000024435 17 8 -0.001367110 0.000250493 -0.001599263 18 16 -0.001660760 0.000109768 -0.001707451 19 8 -0.000233099 0.000332335 0.000047697 ------------------------------------------------------------------- Cartesian Forces: Max 0.001707451 RMS 0.000482197 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 = 0.004564198 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 7.27656 # 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 -0.472210 -0.374296 1.824709 2 6 0 1.213303 0.874148 0.517019 3 6 0 1.751406 -0.414525 0.004016 4 6 0 0.044318 -1.635948 1.309534 5 1 0 1.343680 3.007758 0.538978 6 1 0 -1.310117 -0.422655 2.521320 7 6 0 1.724003 2.067357 0.169661 8 6 0 2.797667 -0.481571 -0.835883 9 1 0 -0.445677 -2.550723 1.638798 10 1 0 3.189420 -1.411943 -1.221204 11 1 0 3.331049 0.383786 -1.201163 12 1 0 2.562271 2.187270 -0.500912 13 6 0 1.082733 -1.650323 0.451206 14 1 0 1.468299 -2.584559 0.040167 15 6 0 0.068420 0.800270 1.442225 16 1 0 -0.307803 1.749536 1.826416 17 8 0 -0.918849 -0.734005 -1.605163 18 16 0 -1.540232 0.362872 -0.972730 19 8 0 -2.781034 0.597437 -0.342991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.471764 0.000000 3 C 2.874197 1.487752 0.000000 4 C 1.457386 2.880137 2.471923 0.000000 5 H 4.048314 2.137702 3.487756 4.883247 0.000000 6 H 1.090730 3.473696 3.963560 2.185177 4.768653 7 C 3.677527 1.343585 2.487554 4.223165 1.079534 8 C 4.216912 2.485664 1.343349 3.676456 4.022404 9 H 2.184514 3.967410 3.473187 1.088725 5.942063 10 H 4.874611 3.486068 2.136327 4.043078 5.102818 11 H 4.918879 2.770822 2.141269 4.602774 3.723299 12 H 4.601979 2.140138 2.771605 4.922886 1.799871 13 C 2.435694 2.528702 1.474550 1.347309 4.666210 14 H 3.440266 3.500724 2.188722 2.130465 5.615902 15 C 1.348399 1.473846 2.525196 2.439948 2.704653 16 H 2.130186 2.189654 3.499235 3.442769 2.442952 17 O 3.477485 3.411141 3.133973 3.199477 4.870028 18 S 3.083789 3.172177 3.520406 3.422691 4.194953 19 O 3.312681 4.095230 4.656983 3.962507 4.858063 6 7 8 9 10 6 H 0.000000 7 C 4.575625 0.000000 8 C 5.305484 2.942941 0.000000 9 H 2.460645 5.309664 4.574354 0.000000 10 H 5.935571 4.023366 1.080526 4.763440 0.000000 11 H 6.003970 2.701142 1.080171 5.562408 1.801417 12 H 5.562462 1.080158 2.700061 6.006221 3.723771 13 C 3.393858 3.783073 2.442043 2.134744 2.700354 14 H 4.306918 4.660738 2.637658 2.494007 2.434819 15 C 2.135499 2.442516 3.779111 3.395893 4.661371 16 H 2.491173 2.640849 4.659357 4.306557 5.613689 17 O 4.156668 4.240554 3.803683 3.748018 4.181495 18 S 3.588648 3.855587 4.421445 4.062901 5.057797 19 O 3.377641 4.766427 5.703429 4.392299 6.360440 11 12 13 14 15 11 H 0.000000 12 H 2.081808 0.000000 13 C 3.452948 4.221692 0.000000 14 H 3.717770 4.925434 1.091060 0.000000 15 C 4.219681 3.452368 2.831317 3.922053 0.000000 16 H 4.926738 3.720939 3.922223 5.012944 1.090987 17 O 4.412970 4.676689 3.012411 3.439497 3.551799 18 S 4.876679 4.514596 3.600068 4.331809 2.934465 19 O 6.175732 5.577044 4.540030 5.322475 3.368609 16 17 18 19 16 H 0.000000 17 O 4.279847 0.000000 18 S 3.358116 1.410399 0.000000 19 O 3.485761 2.614106 1.411093 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3754207 0.7951856 0.7742258 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4211045060 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108766476748E-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=4.68D-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 -0.000113353 0.000364352 2 6 0.000279433 -0.000067186 0.000292021 3 6 0.000368171 -0.000061390 0.000342062 4 6 0.000551785 -0.000099560 0.000549737 5 1 0.000007108 -0.000005840 0.000010072 6 1 0.000027422 -0.000010652 0.000025178 7 6 0.000154013 -0.000056108 0.000180637 8 6 0.000173033 -0.000005384 0.000128232 9 1 0.000058270 -0.000007397 0.000056936 10 1 0.000019997 0.000001145 0.000013601 11 1 -0.000008301 -0.000004175 -0.000006265 12 1 0.000009768 -0.000002716 0.000012042 13 6 0.000619526 -0.000089285 0.000610117 14 1 0.000067928 -0.000000130 0.000075411 15 6 0.000307714 -0.000087215 0.000323859 16 1 0.000018702 -0.000008081 0.000020445 17 8 -0.001263601 0.000210578 -0.001432311 18 16 -0.001557833 0.000115317 -0.001608251 19 8 -0.000203049 0.000291432 0.000042123 ------------------------------------------------------------------- Cartesian Forces: Max 0.001608251 RMS 0.000444615 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 = 0.004596299 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 7.57978 # 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 -0.465763 -0.376003 1.831052 2 6 0 1.217993 0.872967 0.521997 3 6 0 1.757461 -0.415449 0.009876 4 6 0 0.053860 -1.637671 1.318818 5 1 0 1.345313 3.006759 0.541290 6 1 0 -1.304346 -0.424737 2.526750 7 6 0 1.726798 2.066474 0.172876 8 6 0 2.800845 -0.481723 -0.833676 9 1 0 -0.433862 -2.552805 1.650512 10 1 0 3.193594 -1.411926 -1.218370 11 1 0 3.330664 0.384179 -1.202829 12 1 0 2.564531 2.186795 -0.498284 13 6 0 1.093022 -1.651803 0.461504 14 1 0 1.482200 -2.586260 0.054435 15 6 0 0.073657 0.798698 1.447762 16 1 0 -0.304142 1.747938 1.830384 17 8 0 -0.934863 -0.731691 -1.623409 18 16 0 -1.550104 0.363689 -0.983248 19 8 0 -2.784174 0.601247 -0.342136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.471555 0.000000 3 C 2.874189 1.487720 0.000000 4 C 1.457463 2.879833 2.471723 0.000000 5 H 4.048032 2.137674 3.487661 4.882944 0.000000 6 H 1.090685 3.473510 3.963509 2.185185 4.768429 7 C 3.677303 1.343587 2.487459 4.222866 1.079535 8 C 4.216951 2.485649 1.343362 3.676326 4.022264 9 H 2.184510 3.967126 3.473021 1.088744 5.941767 10 H 4.874731 3.486059 2.136359 4.043045 5.102678 11 H 4.918859 2.770797 2.141267 4.602611 3.723103 12 H 4.601784 2.140158 2.771509 4.922587 1.799874 13 C 2.435803 2.528585 1.474455 1.347236 4.666071 14 H 3.440373 3.500667 2.188647 2.130408 5.615838 15 C 1.348261 1.473792 2.525247 2.439860 2.704503 16 H 2.130082 2.189600 3.499243 3.442705 2.442764 17 O 3.504264 3.436929 3.164844 3.233431 4.884786 18 S 3.105354 3.191784 3.540245 3.446397 4.206362 19 O 3.324574 4.103401 4.667337 3.978186 4.860000 6 7 8 9 10 6 H 0.000000 7 C 4.575444 0.000000 8 C 5.305498 2.942793 0.000000 9 H 2.460530 5.309388 4.574265 0.000000 10 H 5.935649 4.023222 1.080518 4.763458 0.000000 11 H 6.003951 2.700938 1.080171 5.562292 1.801394 12 H 5.562296 1.080152 2.699874 6.005954 3.723578 13 C 3.393863 3.782930 2.441974 2.134694 2.700356 14 H 4.306897 4.660664 2.637545 2.493967 2.434741 15 C 2.135393 2.442430 3.779153 3.395771 4.661451 16 H 2.491155 2.640741 4.659351 4.306458 5.613715 17 O 4.177865 4.259202 3.826444 3.779685 4.203681 18 S 3.605842 3.869649 4.434845 4.085171 5.070578 19 O 3.387188 4.770849 5.710243 4.409383 6.368231 11 12 13 14 15 11 H 0.000000 12 H 2.081530 0.000000 13 C 3.452864 4.221536 0.000000 14 H 3.717666 4.925342 1.091043 0.000000 15 C 4.219663 3.452298 2.831390 3.922155 0.000000 16 H 4.926666 3.720829 3.922262 5.013012 1.090957 17 O 4.429083 4.693530 3.050539 3.478043 3.576492 18 S 4.885748 4.526491 3.624311 4.355898 2.955612 19 O 6.178929 5.580949 4.555735 5.340358 3.377857 16 17 18 19 16 H 0.000000 17 O 4.298262 0.000000 18 S 3.374180 1.410030 0.000000 19 O 3.490746 2.615022 1.410812 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3693486 0.7890520 0.7692445 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9611213714 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111045478859E-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 -0.000103040 0.000348283 2 6 0.000256526 -0.000059093 0.000265794 3 6 0.000331596 -0.000052637 0.000305366 4 6 0.000510539 -0.000089276 0.000506998 5 1 0.000008401 -0.000005076 0.000011403 6 1 0.000027123 -0.000009812 0.000025521 7 6 0.000156450 -0.000048803 0.000181285 8 6 0.000170562 -0.000004788 0.000129402 9 1 0.000054303 -0.000006289 0.000052528 10 1 0.000019236 0.000001063 0.000013488 11 1 -0.000004919 -0.000003577 -0.000003265 12 1 0.000010740 -0.000002290 0.000012850 13 6 0.000550691 -0.000075833 0.000534730 14 1 0.000059340 -0.000000260 0.000064173 15 6 0.000282067 -0.000078574 0.000294663 16 1 0.000016721 -0.000007558 0.000018018 17 8 -0.001164899 0.000172600 -0.001280249 18 16 -0.001463796 0.000118402 -0.001516770 19 8 -0.000174553 0.000254841 0.000035783 ------------------------------------------------------------------- Cartesian Forces: Max 0.001516770 RMS 0.000410355 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 = 0.004746411 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 = 7.88299 # 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 -0.459051 -0.377701 1.837659 2 6 0 1.222715 0.871847 0.526963 3 6 0 1.763434 -0.416305 0.015580 4 6 0 0.063458 -1.639346 1.328118 5 1 0 1.347351 3.005787 0.544060 6 1 0 -1.298120 -0.426827 2.532673 7 6 0 1.729854 2.065632 0.176368 8 6 0 2.804214 -0.481858 -0.831257 9 1 0 -0.421962 -2.554835 1.662254 10 1 0 3.197933 -1.411890 -1.215347 11 1 0 3.330754 0.384541 -1.203917 12 1 0 2.567115 2.186355 -0.495298 13 6 0 1.102986 -1.653177 0.471343 14 1 0 1.495369 -2.587778 0.067741 15 6 0 0.078942 0.797165 1.453312 16 1 0 -0.300488 1.746369 1.834318 17 8 0 -0.950951 -0.729665 -1.641181 18 16 0 -1.560179 0.364568 -0.994104 19 8 0 -2.787240 0.604908 -0.341269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.471362 0.000000 3 C 2.874179 1.487691 0.000000 4 C 1.457531 2.879551 2.471539 0.000000 5 H 4.047774 2.137645 3.487568 4.882662 0.000000 6 H 1.090639 3.473332 3.963456 2.185189 4.768221 7 C 3.677100 1.343588 2.487366 4.222590 1.079536 8 C 4.216973 2.485642 1.343374 3.676197 4.022140 9 H 2.184504 3.966862 3.472867 1.088761 5.941493 10 H 4.874826 3.486056 2.136389 4.043004 5.102552 11 H 4.918823 2.770784 2.141266 4.602450 3.722935 12 H 4.601603 2.140178 2.771415 4.922310 1.799877 13 C 2.435902 2.528473 1.474369 1.347173 4.665935 14 H 3.440466 3.500604 2.188578 2.130362 5.615760 15 C 1.348135 1.473742 2.525291 2.439774 2.704369 16 H 2.129983 2.189546 3.499249 3.442639 2.442596 17 O 3.531030 3.462732 3.195456 3.266999 4.900110 18 S 3.127671 3.211771 3.560284 3.470530 4.218497 19 O 3.336721 4.111547 4.677483 3.993746 4.862393 6 7 8 9 10 6 H 0.000000 7 C 4.575276 0.000000 8 C 5.305487 2.942662 0.000000 9 H 2.460427 5.309132 4.574172 0.000000 10 H 5.935696 4.023094 1.080509 4.763460 0.000000 11 H 6.003907 2.700765 1.080170 5.562171 1.801371 12 H 5.562137 1.080146 2.699712 6.005705 3.723409 13 C 3.393866 3.782791 2.441912 2.134649 2.700360 14 H 4.306875 4.660580 2.637456 2.493936 2.434697 15 C 2.135292 2.442357 3.779188 3.395653 4.661520 16 H 2.491134 2.640647 4.659341 4.306358 5.613734 17 O 4.199202 4.278304 3.849500 3.811005 4.226109 18 S 3.623966 3.884320 4.448694 4.107881 5.083736 19 O 3.397278 4.775542 5.717124 4.426355 6.376032 11 12 13 14 15 11 H 0.000000 12 H 2.081303 0.000000 13 C 3.452787 4.221383 0.000000 14 H 3.717584 4.925241 1.091026 0.000000 15 C 4.219645 3.452236 2.831449 3.922232 0.000000 16 H 4.926598 3.720732 3.922289 5.013055 1.090927 17 O 4.445858 4.710946 3.087764 3.515320 3.601080 18 S 4.895471 4.538972 3.648462 4.379523 2.977197 19 O 6.182441 5.585142 4.570902 5.357357 3.387106 16 17 18 19 16 H 0.000000 17 O 4.316590 0.000000 18 S 3.390600 1.409686 0.000000 19 O 3.495718 2.615878 1.410545 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3634094 0.7829688 0.7641508 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5041207431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113135500433E-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=8.69D-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 0.000337304 -0.000092785 0.000332437 2 6 0.000237519 -0.000051524 0.000244745 3 6 0.000299547 -0.000044689 0.000273790 4 6 0.000469324 -0.000079282 0.000464073 5 1 0.000009303 -0.000004370 0.000012310 6 1 0.000026601 -0.000008937 0.000025577 7 6 0.000155785 -0.000042093 0.000179057 8 6 0.000165498 -0.000003448 0.000127788 9 1 0.000050034 -0.000005332 0.000047885 10 1 0.000018179 0.000001043 0.000012968 11 1 -0.000002245 -0.000002939 -0.000000937 12 1 0.000011038 -0.000001894 0.000012998 13 6 0.000488821 -0.000064093 0.000468516 14 1 0.000051745 -0.000000405 0.000054482 15 6 0.000263112 -0.000070476 0.000274106 16 1 0.000015679 -0.000006975 0.000016840 17 8 -0.001072010 0.000136910 -0.001143272 18 16 -0.001377752 0.000119099 -0.001432194 19 8 -0.000147482 0.000222190 0.000028832 ------------------------------------------------------------------- Cartesian Forces: Max 0.001432194 RMS 0.000379249 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 = 0.005034254 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 = 8.18621 # 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 -0.452092 -0.379371 1.844528 2 6 0 1.227500 0.870792 0.531971 3 6 0 1.769330 -0.417088 0.021152 4 6 0 0.073038 -1.640954 1.337361 5 1 0 1.349763 3.004853 0.547256 6 1 0 -1.291464 -0.428902 2.539076 7 6 0 1.733137 2.064841 0.180104 8 6 0 2.807736 -0.481960 -0.828664 9 1 0 -0.410116 -2.556787 1.673878 10 1 0 3.202364 -1.411818 -1.212216 11 1 0 3.331277 0.384894 -1.204474 12 1 0 2.569925 2.185965 -0.492067 13 6 0 1.112610 -1.654441 0.480722 14 1 0 1.507799 -2.589120 0.080097 15 6 0 0.084360 0.795676 1.458991 16 1 0 -0.296667 1.744830 1.838437 17 8 0 -0.967076 -0.727960 -1.658458 18 16 0 -1.570458 0.365492 -1.005312 19 8 0 -2.790212 0.608420 -0.340400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.471182 0.000000 3 C 2.874167 1.487666 0.000000 4 C 1.457591 2.879289 2.471368 0.000000 5 H 4.047539 2.137615 3.487478 4.882399 0.000000 6 H 1.090594 3.473162 3.963400 2.185189 4.768029 7 C 3.676915 1.343589 2.487277 4.222332 1.079537 8 C 4.216985 2.485641 1.343385 3.676072 4.022028 9 H 2.184497 3.966616 3.472722 1.088775 5.941237 10 H 4.874903 3.486056 2.136416 4.042961 5.102437 11 H 4.918779 2.770779 2.141264 4.602293 3.722787 12 H 4.601436 2.140196 2.771323 4.922049 1.799880 13 C 2.435993 2.528365 1.474289 1.347117 4.665800 14 H 3.440550 3.500536 2.188515 2.130322 5.615670 15 C 1.348019 1.473695 2.525332 2.439690 2.704250 16 H 2.129889 2.189494 3.499251 3.442571 2.442445 17 O 3.557757 3.488574 3.225778 3.300049 4.915975 18 S 3.150739 3.232202 3.580536 3.494999 4.231357 19 O 3.349097 4.119694 4.687409 4.009086 4.865205 6 7 8 9 10 6 H 0.000000 7 C 4.575119 0.000000 8 C 5.305462 2.942545 0.000000 9 H 2.460333 5.308893 4.574079 0.000000 10 H 5.935723 4.022977 1.080500 4.763455 0.000000 11 H 6.003845 2.700616 1.080168 5.562051 1.801347 12 H 5.561986 1.080139 2.699569 6.005469 3.723256 13 C 3.393868 3.782656 2.441855 2.134606 2.700366 14 H 4.306855 4.660487 2.637387 2.493909 2.434679 15 C 2.135197 2.442293 3.779219 3.395541 4.661580 16 H 2.491110 2.640564 4.659328 4.306259 5.613745 17 O 4.220658 4.297813 3.872761 3.841781 4.248650 18 S 3.643019 3.899582 4.462954 4.130880 5.097202 19 O 3.407883 4.780458 5.724016 4.443053 6.383760 11 12 13 14 15 11 H 0.000000 12 H 2.081114 0.000000 13 C 3.452717 4.221233 0.000000 14 H 3.717519 4.925132 1.091009 0.000000 15 C 4.219627 3.452183 2.831499 3.922292 0.000000 16 H 4.926531 3.720645 3.922308 5.013082 1.090896 17 O 4.463225 4.728827 3.124028 3.551267 3.625669 18 S 4.905817 4.551957 3.672504 4.402671 2.999379 19 O 6.186211 5.589519 4.585500 5.373452 3.396475 16 17 18 19 16 H 0.000000 17 O 4.335022 0.000000 18 S 3.407642 1.409364 0.000000 19 O 3.500932 2.616680 1.410292 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3575895 0.7769395 0.7589586 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0502329075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115054685956E-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 0.000320881 -0.000082829 0.000317448 2 6 0.000221655 -0.000044435 0.000227889 3 6 0.000271280 -0.000037406 0.000246528 4 6 0.000429036 -0.000069726 0.000422129 5 1 0.000009910 -0.000003721 0.000012902 6 1 0.000025960 -0.000008057 0.000025470 7 6 0.000152848 -0.000035902 0.000174825 8 6 0.000158606 -0.000001642 0.000124323 9 1 0.000045628 -0.000004544 0.000043210 10 1 0.000016923 0.000001055 0.000012174 11 1 -0.000000132 -0.000002282 0.000000870 12 1 0.000010833 -0.000001523 0.000012659 13 6 0.000433051 -0.000053779 0.000410172 14 1 0.000044986 -0.000000559 0.000046083 15 6 0.000249483 -0.000062767 0.000260281 16 1 0.000015330 -0.000006299 0.000016617 17 8 -0.000985657 0.000103810 -0.001021151 18 16 -0.001298924 0.000117472 -0.001353866 19 8 -0.000121696 0.000193133 0.000021438 ------------------------------------------------------------------- Cartesian Forces: Max 0.001353866 RMS 0.000351128 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 = 0.005475679 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 8.48943 # 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 -0.444895 -0.380995 1.851665 2 6 0 1.232374 0.869809 0.537065 3 6 0 1.775148 -0.417791 0.026609 4 6 0 0.082529 -1.642478 1.346481 5 1 0 1.352524 3.003970 0.550851 6 1 0 -1.284391 -0.430942 2.545962 7 6 0 1.736615 2.064112 0.184053 8 6 0 2.811377 -0.482016 -0.825926 9 1 0 -0.398449 -2.558641 1.685253 10 1 0 3.206822 -1.411694 -1.209047 11 1 0 3.332198 0.385255 -1.204534 12 1 0 2.572872 2.185635 -0.488695 13 6 0 1.121871 -1.655592 0.489634 14 1 0 1.519469 -2.590293 0.091498 15 6 0 0.089987 0.794244 1.464906 16 1 0 -0.292519 1.743329 1.842942 17 8 0 -0.983202 -0.726605 -1.675231 18 16 0 -1.580936 0.366442 -1.016881 19 8 0 -2.793067 0.611780 -0.339542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.471015 0.000000 3 C 2.874156 1.487644 0.000000 4 C 1.457644 2.879043 2.471211 0.000000 5 H 4.047322 2.137585 3.487390 4.882151 0.000000 6 H 1.090549 3.473000 3.963344 2.185188 4.767852 7 C 3.676746 1.343590 2.487190 4.222091 1.079537 8 C 4.216990 2.485644 1.343396 3.675955 4.021923 9 H 2.184489 3.966383 3.472588 1.088788 5.940995 10 H 4.874970 3.486059 2.136440 4.042919 5.102328 11 H 4.918732 2.770780 2.141261 4.602145 3.722655 12 H 4.601281 2.140214 2.771232 4.921802 1.799882 13 C 2.436079 2.528263 1.474217 1.347068 4.665669 14 H 3.440626 3.500465 2.188458 2.130289 5.615572 15 C 1.347912 1.473651 2.525370 2.439610 2.704142 16 H 2.129800 2.189441 3.499250 3.442503 2.442310 17 O 3.584441 3.514480 3.255783 3.332469 4.932367 18 S 3.174556 3.253128 3.600999 3.519710 4.244942 19 O 3.361682 4.127856 4.697092 4.024104 4.868398 6 7 8 9 10 6 H 0.000000 7 C 4.574974 0.000000 8 C 5.305428 2.942438 0.000000 9 H 2.460248 5.308667 4.573990 0.000000 10 H 5.935736 4.022868 1.080490 4.763448 0.000000 11 H 6.003774 2.700486 1.080165 5.561935 1.801323 12 H 5.561843 1.080131 2.699439 6.005244 3.723114 13 C 3.393870 3.782524 2.441805 2.134567 2.700375 14 H 4.306834 4.660386 2.637333 2.493886 2.434681 15 C 2.135106 2.442239 3.779248 3.395433 4.661635 16 H 2.491085 2.640492 4.659312 4.306162 5.613750 17 O 4.242241 4.317690 3.896149 3.871840 4.271180 18 S 3.663006 3.915415 4.477584 4.154024 5.110902 19 O 3.418992 4.785545 5.730860 4.459323 6.391334 11 12 13 14 15 11 H 0.000000 12 H 2.080955 0.000000 13 C 3.452652 4.221085 0.000000 14 H 3.717468 4.925015 1.090991 0.000000 15 C 4.219611 3.452136 2.831543 3.922341 0.000000 16 H 4.926464 3.720568 3.922321 5.013096 1.090864 17 O 4.481124 4.747070 3.159271 3.585809 3.650367 18 S 4.916753 4.565366 3.696401 4.425302 3.022295 19 O 6.190186 5.593976 4.599484 5.388602 3.406073 16 17 18 19 16 H 0.000000 17 O 4.353752 0.000000 18 S 3.425554 1.409064 0.000000 19 O 3.506619 2.617432 1.410050 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3518743 0.7709674 0.7536841 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5996169746 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_irc_pm6.chk" B after Tr= 0.000481 -0.000086 0.000469 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116820242976E-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 -0.000073336 0.000303752 2 6 0.000208268 -0.000037792 0.000214353 3 6 0.000246154 -0.000030702 0.000222871 4 6 0.000390367 -0.000060700 0.000382051 5 1 0.000010296 -0.000003122 0.000013262 6 1 0.000025285 -0.000007192 0.000025301 7 6 0.000148351 -0.000030168 0.000169318 8 6 0.000150559 0.000000438 0.000119754 9 1 0.000041226 -0.000003921 0.000038659 10 1 0.000015550 0.000001087 0.000011220 11 1 0.000001556 -0.000001626 0.000002293 12 1 0.000010274 -0.000001179 0.000011997 13 6 0.000382592 -0.000044653 0.000358535 14 1 0.000038928 -0.000000710 0.000038761 15 6 0.000239948 -0.000055375 0.000251525 16 1 0.000015483 -0.000005528 0.000017084 17 8 -0.000906265 0.000073503 -0.000913331 18 16 -0.001226548 0.000113614 -0.001281202 19 8 -0.000097140 0.000167363 0.000013797 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281202 RMS 0.000325806 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 = 0.006071212 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 8.79264 # 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 -0.437467 -0.382554 1.859079 2 6 0 1.237357 0.868907 0.542283 3 6 0 1.780883 -0.418407 0.031962 4 6 0 0.091865 -1.643903 1.355421 5 1 0 1.355612 3.003150 0.554825 6 1 0 -1.276905 -0.432925 2.553347 7 6 0 1.740258 2.063456 0.188189 8 6 0 2.815104 -0.482013 -0.823070 9 1 0 -0.387079 -2.560377 1.696264 10 1 0 3.211241 -1.411505 -1.205901 11 1 0 3.333494 0.385640 -1.204119 12 1 0 2.575870 2.185378 -0.485274 13 6 0 1.130735 -1.656622 0.498064 14 1 0 1.530337 -2.591296 0.101924 15 6 0 0.095891 0.792879 1.471152 16 1 0 -0.287902 1.741874 1.848013 17 8 0 -0.999301 -0.725625 -1.691504 18 16 0 -1.591604 0.367392 -1.028811 19 8 0 -2.795780 0.614987 -0.338704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.470859 0.000000 3 C 2.874147 1.487624 0.000000 4 C 1.457692 2.878813 2.471066 0.000000 5 H 4.047123 2.137553 3.487304 4.881917 0.000000 6 H 1.090505 3.472846 3.963289 2.185184 4.767688 7 C 3.676591 1.343591 2.487107 4.221865 1.079537 8 C 4.216994 2.485651 1.343405 3.675846 4.021825 9 H 2.184482 3.966164 3.472463 1.088800 5.940765 10 H 4.875030 3.486064 2.136462 4.042881 5.102224 11 H 4.918684 2.770786 2.141258 4.602005 3.722534 12 H 4.601138 2.140231 2.771143 4.921569 1.799885 13 C 2.436160 2.528166 1.474151 1.347024 4.665541 14 H 3.440696 3.500394 2.188405 2.130261 5.615468 15 C 1.347813 1.473609 2.525408 2.439533 2.704043 16 H 2.129715 2.189387 3.499246 3.442435 2.442189 17 O 3.611093 3.540477 3.285443 3.364169 4.949280 18 S 3.199119 3.274580 3.621655 3.544565 4.259249 19 O 3.374459 4.136038 4.706499 4.038705 4.871937 6 7 8 9 10 6 H 0.000000 7 C 4.574840 0.000000 8 C 5.305388 2.942337 0.000000 9 H 2.460169 5.308454 4.573906 0.000000 10 H 5.935741 4.022763 1.080480 4.763441 0.000000 11 H 6.003697 2.700368 1.080161 5.561825 1.801299 12 H 5.561709 1.080123 2.699318 6.005029 3.722978 13 C 3.393871 3.782396 2.441761 2.134530 2.700385 14 H 4.306814 4.660281 2.637293 2.493865 2.434697 15 C 2.135020 2.442193 3.779276 3.395330 4.661687 16 H 2.491059 2.640429 4.659292 4.306069 5.613750 17 O 4.263977 4.337902 3.919593 3.901038 4.293589 18 S 3.683939 3.931797 4.492537 4.177170 5.124759 19 O 3.430606 4.790753 5.737598 4.475027 6.398671 11 12 13 14 15 11 H 0.000000 12 H 2.080814 0.000000 13 C 3.452594 4.220940 0.000000 14 H 3.717428 4.924892 1.090974 0.000000 15 C 4.219597 3.452095 2.831583 3.922380 0.000000 16 H 4.926397 3.720499 3.922330 5.013101 1.090831 17 O 4.499507 4.765583 3.193433 3.618865 3.675282 18 S 4.928250 4.579121 3.720096 4.447349 3.046062 19 O 6.194315 5.598414 4.612798 5.402749 3.415989 16 17 18 19 16 H 0.000000 17 O 4.372964 0.000000 18 S 3.444555 1.408783 0.000000 19 O 3.512984 2.618138 1.409820 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3462490 0.7650562 0.7483458 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1524893318 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118448379219E-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=2.05D-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=7.96D-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 -0.000064404 0.000291570 2 6 0.000196784 -0.000031573 0.000203386 3 6 0.000223622 -0.000024501 0.000202213 4 6 0.000353799 -0.000052239 0.000344444 5 1 0.000010534 -0.000002576 0.000013462 6 1 0.000024642 -0.000006362 0.000025126 7 6 0.000142882 -0.000024855 0.000163105 8 6 0.000141929 0.000002646 0.000114659 9 1 0.000036938 -0.000003437 0.000034338 10 1 0.000014129 0.000001132 0.000010196 11 1 0.000002924 -0.000000983 0.000003430 12 1 0.000009467 -0.000000861 0.000011144 13 6 0.000336780 -0.000036537 0.000312651 14 1 0.000033455 -0.000000842 0.000032337 15 6 0.000233449 -0.000048282 0.000246426 16 1 0.000015976 -0.000004701 0.000018006 17 8 -0.000834023 0.000046143 -0.000818936 18 16 -0.001159922 0.000107647 -0.001213616 19 8 -0.000073731 0.000144585 0.000006058 ------------------------------------------------------------------- Cartesian Forces: Max 0.001213616 RMS 0.000303074 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 = 0.006819119 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 9.09585 # 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 -0.429813 -0.384029 1.866785 2 6 0 1.242462 0.868094 0.547655 3 6 0 1.786521 -0.418929 0.037216 4 6 0 0.100988 -1.645214 1.364132 5 1 0 1.359012 3.002405 0.559163 6 1 0 -1.269000 -0.434830 2.561255 7 6 0 1.744040 2.062882 0.192488 8 6 0 2.818887 -0.481943 -0.820112 9 1 0 -0.376108 -2.561977 1.706815 10 1 0 3.215567 -1.411240 -1.202824 11 1 0 3.335145 0.386061 -1.203239 12 1 0 2.578849 2.185203 -0.481884 13 6 0 1.139163 -1.657526 0.505987 14 1 0 1.540350 -2.592131 0.111339 15 6 0 0.102125 0.791595 1.477810 16 1 0 -0.282694 1.740479 1.853804 17 8 0 -1.015346 -0.725040 -1.707291 18 16 0 -1.602442 0.368317 -1.041093 19 8 0 -2.798320 0.618040 -0.337896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.470713 0.000000 3 C 2.874140 1.487608 0.000000 4 C 1.457737 2.878596 2.470931 0.000000 5 H 4.046938 2.137521 3.487222 4.881696 0.000000 6 H 1.090461 3.472699 3.963236 2.185177 4.767536 7 C 3.676450 1.343593 2.487026 4.221651 1.079537 8 C 4.216997 2.485660 1.343415 3.675745 4.021730 9 H 2.184475 3.965956 3.472345 1.088810 5.940546 10 H 4.875085 3.486070 2.136481 4.042846 5.102122 11 H 4.918638 2.770796 2.141255 4.601874 3.722421 12 H 4.601006 2.140247 2.771056 4.921348 1.799889 13 C 2.436237 2.528075 1.474090 1.346986 4.665417 14 H 3.440763 3.500324 2.188356 2.130236 5.615359 15 C 1.347721 1.473570 2.525445 2.439459 2.703952 16 H 2.129635 2.189334 3.499241 3.442369 2.442080 17 O 3.637741 3.566589 3.314735 3.395079 4.966713 18 S 3.224413 3.296571 3.642468 3.569466 4.274278 19 O 3.387416 4.144231 4.715589 4.052802 4.875789 6 7 8 9 10 6 H 0.000000 7 C 4.574717 0.000000 8 C 5.305345 2.942242 0.000000 9 H 2.460097 5.308251 4.573828 0.000000 10 H 5.935740 4.022662 1.080470 4.763436 0.000000 11 H 6.003618 2.700259 1.080157 5.561721 1.801275 12 H 5.561584 1.080114 2.699201 6.004823 3.722844 13 C 3.393871 3.782273 2.441723 2.134494 2.700397 14 H 4.306795 4.660174 2.637263 2.493845 2.434724 15 C 2.134937 2.442152 3.779305 3.395231 4.661738 16 H 2.491035 2.640372 4.659270 4.305979 5.613745 17 O 4.285913 4.358426 3.943035 3.929260 4.315782 18 S 3.705826 3.948698 4.507763 4.200181 5.138695 19 O 3.442736 4.796030 5.744172 4.490041 6.405693 11 12 13 14 15 11 H 0.000000 12 H 2.080685 0.000000 13 C 3.452541 4.220800 0.000000 14 H 3.717396 4.924766 1.090956 0.000000 15 C 4.219586 3.452059 2.831622 3.922415 0.000000 16 H 4.926329 3.720437 3.922337 5.013101 1.090797 17 O 4.518339 4.784285 3.226459 3.650346 3.700513 18 S 4.940280 4.593146 3.743514 4.468724 3.070764 19 O 6.198550 5.602739 4.625377 5.415817 3.426294 16 17 18 19 16 H 0.000000 17 O 4.392831 0.000000 18 S 3.464822 1.408521 0.000000 19 O 3.520197 2.618798 1.409600 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3407004 0.7592108 0.7429636 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.7091461673 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119954170101E-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 0.000276807 -0.000056096 0.000280897 2 6 0.000186738 -0.000025761 0.000194365 3 6 0.000203250 -0.000018763 0.000184055 4 6 0.000319629 -0.000044330 0.000309664 5 1 0.000010676 -0.000002085 0.000013548 6 1 0.000024072 -0.000005585 0.000024971 7 6 0.000136892 -0.000019935 0.000156612 8 6 0.000133157 0.000004882 0.000109440 9 1 0.000032845 -0.000003053 0.000030312 10 1 0.000012714 0.000001193 0.000009171 11 1 0.000004055 -0.000000368 0.000004363 12 1 0.000008487 -0.000000572 0.000010212 13 6 0.000295068 -0.000029284 0.000271729 14 1 0.000028477 -0.000000927 0.000026680 15 6 0.000229090 -0.000041519 0.000243804 16 1 0.000016692 -0.000003871 0.000019184 17 8 -0.000768880 0.000021793 -0.000736884 18 16 -0.001098306 0.000099750 -0.001150493 19 8 -0.000051466 0.000124531 -0.000001630 ------------------------------------------------------------------- Cartesian Forces: Max 0.001150493 RMS 0.000282694 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 = 0.007705682 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 = 9.39905 # 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 -0.421936 -0.385405 1.874796 2 6 0 1.247694 0.867380 0.553202 3 6 0 1.792046 -0.419348 0.042371 4 6 0 0.109844 -1.646395 1.372572 5 1 0 1.362709 3.001746 0.563852 6 1 0 -1.260669 -0.436638 2.569713 7 6 0 1.747936 2.062401 0.196932 8 6 0 2.822702 -0.481794 -0.817067 9 1 0 -0.365623 -2.563426 1.716829 10 1 0 3.219751 -1.410890 -1.199854 11 1 0 3.337140 0.386530 -1.201898 12 1 0 2.581747 2.185121 -0.478588 13 6 0 1.147113 -1.658295 0.513381 14 1 0 1.549449 -2.592795 0.119704 15 6 0 0.108732 0.790404 1.484943 16 1 0 -0.276801 1.739156 1.860438 17 8 0 -1.031317 -0.724865 -1.722618 18 16 0 -1.613427 0.369186 -1.053707 19 8 0 -2.800657 0.620941 -0.337128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.470576 0.000000 3 C 2.874135 1.487594 0.000000 4 C 1.457777 2.878392 2.470807 0.000000 5 H 4.046767 2.137489 3.487141 4.881487 0.000000 6 H 1.090417 3.472559 3.963184 2.185169 4.767396 7 C 3.676320 1.343594 2.486948 4.221451 1.079537 8 C 4.217001 2.485671 1.343423 3.675652 4.021638 9 H 2.184468 3.965760 3.472235 1.088819 5.940339 10 H 4.875139 3.486077 2.136498 4.042816 5.102022 11 H 4.918595 2.770808 2.141252 4.601752 3.722312 12 H 4.600884 2.140263 2.770971 4.921140 1.799892 13 C 2.436311 2.527991 1.474035 1.346952 4.665298 14 H 3.440825 3.500256 2.188312 2.130215 5.615250 15 C 1.347636 1.473534 2.525482 2.439389 2.703867 16 H 2.129561 2.189280 3.499233 3.442305 2.441979 17 O 3.664419 3.592839 3.343637 3.425152 4.984670 18 S 3.250414 3.319091 3.663389 3.594310 4.290018 19 O 3.400537 4.152416 4.724314 4.066313 4.879919 6 7 8 9 10 6 H 0.000000 7 C 4.574603 0.000000 8 C 5.305303 2.942150 0.000000 9 H 2.460031 5.308060 4.573756 0.000000 10 H 5.935737 4.022562 1.080459 4.763432 0.000000 11 H 6.003541 2.700155 1.080152 5.561624 1.801251 12 H 5.561467 1.080105 2.699086 6.004627 3.722711 13 C 3.393871 3.782156 2.441689 2.134460 2.700410 14 H 4.306777 4.660066 2.637241 2.493827 2.434757 15 C 2.134858 2.442117 3.779336 3.395138 4.661789 16 H 2.491012 2.640322 4.659247 4.305894 5.613738 17 O 4.308107 4.379243 3.966430 3.956419 4.337682 18 S 3.728668 3.966086 4.523208 4.222926 5.152634 19 O 3.455396 4.801325 5.750525 4.504257 6.412328 11 12 13 14 15 11 H 0.000000 12 H 2.080559 0.000000 13 C 3.452493 4.220666 0.000000 14 H 3.717371 4.924640 1.090939 0.000000 15 C 4.219579 3.452027 2.831660 3.922446 0.000000 16 H 4.926263 3.720380 3.922342 5.013097 1.090762 17 O 4.537595 4.803110 3.258302 3.680172 3.726151 18 S 4.952815 4.607371 3.766566 4.489322 3.096450 19 O 6.202848 5.606865 4.637150 5.427727 3.437034 16 17 18 19 16 H 0.000000 17 O 4.413500 0.000000 18 S 3.486492 1.408277 0.000000 19 O 3.528392 2.619416 1.409390 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3352176 0.7534369 0.7375579 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2699641981 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_irc_pm6.chk" B after Tr= 0.000491 -0.000060 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121351387663E-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=8.08D-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=9.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=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 -0.000048452 0.000271552 2 6 0.000177757 -0.000020351 0.000186780 3 6 0.000184716 -0.000013469 0.000168002 4 6 0.000287980 -0.000036931 0.000277820 5 1 0.000010760 -0.000001652 0.000013551 6 1 0.000023602 -0.000004873 0.000024829 7 6 0.000130691 -0.000015396 0.000150115 8 6 0.000124560 0.000007079 0.000104356 9 1 0.000029001 -0.000002724 0.000026615 10 1 0.000011345 0.000001277 0.000008193 11 1 0.000004997 0.000000197 0.000005146 12 1 0.000007394 -0.000000313 0.000009289 13 6 0.000257040 -0.000022774 0.000235168 14 1 0.000023922 -0.000000930 0.000021693 15 6 0.000226122 -0.000035130 0.000242672 16 1 0.000017544 -0.000003103 0.000020450 17 8 -0.000710584 0.000000436 -0.000665962 18 16 -0.001041003 0.000090161 -0.001091082 19 8 -0.000030312 0.000106946 -0.000009186 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091082 RMS 0.000264402 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 = 0.008715323 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 9.70225 # 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 -0.413839 -0.386666 1.883123 2 6 0 1.253052 0.866774 0.558934 3 6 0 1.797441 -0.419656 0.047425 4 6 0 0.118387 -1.647437 1.380710 5 1 0 1.366690 3.001183 0.568884 6 1 0 -1.251905 -0.438330 2.578745 7 6 0 1.751925 2.062022 0.201504 8 6 0 2.826527 -0.481561 -0.813944 9 1 0 -0.355696 -2.564713 1.726246 10 1 0 3.223757 -1.410449 -1.197017 11 1 0 3.339472 0.387055 -1.200092 12 1 0 2.584513 2.185139 -0.475435 13 6 0 1.154543 -1.658922 0.520219 14 1 0 1.557577 -2.593287 0.126979 15 6 0 0.115739 0.789318 1.492594 16 1 0 -0.270152 1.737917 1.868005 17 8 0 -1.047201 -0.725107 -1.737519 18 16 0 -1.624528 0.369971 -1.066622 19 8 0 -2.802760 0.623694 -0.336407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.470448 0.000000 3 C 2.874132 1.487583 0.000000 4 C 1.457815 2.878200 2.470691 0.000000 5 H 4.046608 2.137456 3.487063 4.881290 0.000000 6 H 1.090373 3.472426 3.963135 2.185160 4.767267 7 C 3.676201 1.343595 2.486873 4.221262 1.079537 8 C 4.217007 2.485684 1.343432 3.675568 4.021548 9 H 2.184463 3.965575 3.472133 1.088828 5.940143 10 H 4.875192 3.486084 2.136512 4.042791 5.101922 11 H 4.918557 2.770822 2.141248 4.601640 3.722206 12 H 4.600772 2.140279 2.770889 4.920944 1.799896 13 C 2.436384 2.527913 1.473985 1.346921 4.665186 14 H 3.440886 3.500191 2.188271 2.130197 5.615141 15 C 1.347556 1.473500 2.525521 2.439324 2.703787 16 H 2.129491 2.189226 3.499225 3.442243 2.441886 17 O 3.691169 3.619246 3.372138 3.454365 5.003159 18 S 3.277081 3.342112 3.684357 3.618994 4.306454 19 O 3.413807 4.160569 4.732627 4.079169 4.884293 6 7 8 9 10 6 H 0.000000 7 C 4.574498 0.000000 8 C 5.305263 2.942060 0.000000 9 H 2.459969 5.307879 4.573690 0.000000 10 H 5.935734 4.022462 1.080449 4.763431 0.000000 11 H 6.003467 2.700054 1.080146 5.561534 1.801228 12 H 5.561359 1.080096 2.698972 6.004442 3.722576 13 C 3.393872 3.782046 2.441660 2.134427 2.700423 14 H 4.306760 4.659959 2.637225 2.493809 2.434795 15 C 2.134782 2.442088 3.779368 3.395051 4.661841 16 H 2.490993 2.640278 4.659223 4.305815 5.613730 17 O 4.330621 4.400341 3.989747 3.982461 4.359234 18 S 3.752452 3.983920 4.538816 4.245281 5.166505 19 O 3.468596 4.806588 5.756605 4.517587 6.418511 11 12 13 14 15 11 H 0.000000 12 H 2.080432 0.000000 13 C 3.452450 4.220539 0.000000 14 H 3.717352 4.924516 1.090922 0.000000 15 C 4.219577 3.452000 2.831697 3.922476 0.000000 16 H 4.926199 3.720327 3.922347 5.013092 1.090727 17 O 4.557262 4.822005 3.288931 3.708277 3.752272 18 S 4.965824 4.621728 3.789157 4.509032 3.123135 19 O 6.207170 5.610717 4.648053 5.438403 3.448234 16 17 18 19 16 H 0.000000 17 O 4.435098 0.000000 18 S 3.509650 1.408050 0.000000 19 O 3.537658 2.619993 1.409190 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3297931 0.7477415 0.7321483 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8353818454 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122652322588E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-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=8.01D-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=4.65D-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 -0.000041498 0.000263207 2 6 0.000169545 -0.000015342 0.000180207 3 6 0.000167768 -0.000008614 0.000153726 4 6 0.000258856 -0.000029987 0.000248879 5 1 0.000010808 -0.000001280 0.000013486 6 1 0.000023232 -0.000004239 0.000024669 7 6 0.000124497 -0.000011224 0.000143785 8 6 0.000116352 0.000009191 0.000099551 9 1 0.000025437 -0.000002408 0.000023255 10 1 0.000010046 0.000001391 0.000007288 11 1 0.000005789 0.000000693 0.000005824 12 1 0.000006228 -0.000000084 0.000008441 13 6 0.000222372 -0.000016910 0.000202473 14 1 0.000019736 -0.000000807 0.000017316 15 6 0.000223914 -0.000029170 0.000242210 16 1 0.000018464 -0.000002457 0.000021667 17 8 -0.000658724 -0.000018013 -0.000604893 18 16 -0.000987196 0.000079145 -0.001034579 19 8 -0.000010366 0.000091613 -0.000016510 ------------------------------------------------------------------- Cartesian Forces: Max 0.001034579 RMS 0.000247907 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 = 0.009815410 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 10.00545 # 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 -0.405532 -0.387802 1.891768 2 6 0 1.258530 0.866282 0.564856 3 6 0 1.802688 -0.419849 0.052373 4 6 0 0.126580 -1.648327 1.388520 5 1 0 1.370942 3.000726 0.574248 6 1 0 -1.242705 -0.439895 2.588365 7 6 0 1.755989 2.061751 0.206191 8 6 0 2.830347 -0.481236 -0.810748 9 1 0 -0.346383 -2.565826 1.735025 10 1 0 3.227557 -1.409912 -1.194326 11 1 0 3.342136 0.387643 -1.197820 12 1 0 2.587111 2.185264 -0.472461 13 6 0 1.161421 -1.659402 0.526484 14 1 0 1.564687 -2.593602 0.133139 15 6 0 0.123160 0.788347 1.500787 16 1 0 -0.262704 1.736775 1.876556 17 8 0 -1.062996 -0.725765 -1.752035 18 16 0 -1.635712 0.370641 -1.079797 19 8 0 -2.804600 0.626305 -0.335741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.470329 0.000000 3 C 2.874132 1.487574 0.000000 4 C 1.457850 2.878019 2.470584 0.000000 5 H 4.046460 2.137423 3.486989 4.881104 0.000000 6 H 1.090330 3.472299 3.963088 2.185149 4.767147 7 C 3.676092 1.343597 2.486801 4.221085 1.079537 8 C 4.217017 2.485698 1.343439 3.675491 4.021459 9 H 2.184458 3.965401 3.472037 1.088836 5.939958 10 H 4.875245 3.486092 2.136524 4.042770 5.101822 11 H 4.918525 2.770836 2.141244 4.601536 3.722100 12 H 4.600669 2.140296 2.770810 4.920761 1.799901 13 C 2.436454 2.527841 1.473939 1.346894 4.665080 14 H 3.440944 3.500130 2.188235 2.130182 5.615035 15 C 1.347482 1.473468 2.525560 2.439262 2.703711 16 H 2.129427 2.189172 3.499216 3.442186 2.441798 17 O 3.718035 3.645830 3.400238 3.482714 5.022189 18 S 3.304357 3.365588 3.705304 3.643418 4.323561 19 O 3.427205 4.168656 4.740482 4.091314 4.888876 6 7 8 9 10 6 H 0.000000 7 C 4.574401 0.000000 8 C 5.305226 2.941971 0.000000 9 H 2.459911 5.307709 4.573629 0.000000 10 H 5.935732 4.022363 1.080438 4.763431 0.000000 11 H 6.003397 2.699954 1.080140 5.561450 1.801206 12 H 5.561259 1.080087 2.698856 6.004268 3.722439 13 C 3.393872 3.781942 2.441635 2.134396 2.700435 14 H 4.306743 4.659855 2.637216 2.493792 2.434835 15 C 2.134711 2.442062 3.779404 3.394969 4.661894 16 H 2.490977 2.640237 4.659199 4.305741 5.613722 17 O 4.353515 4.421716 4.012970 4.007361 4.380404 18 S 3.777146 4.002156 4.554532 4.267133 5.180238 19 O 3.482340 4.811774 5.762370 4.529967 6.424194 11 12 13 14 15 11 H 0.000000 12 H 2.080301 0.000000 13 C 3.452411 4.220420 0.000000 14 H 3.717338 4.924395 1.090905 0.000000 15 C 4.219579 3.451976 2.831736 3.922504 0.000000 16 H 4.926136 3.720278 3.922352 5.013086 1.090692 17 O 4.577337 4.840938 3.318337 3.734623 3.778935 18 S 4.979276 4.636157 3.811189 4.527748 3.150797 19 O 6.211482 5.614232 4.658027 5.447781 3.459895 16 17 18 19 16 H 0.000000 17 O 4.457718 0.000000 18 S 3.534331 1.407840 0.000000 19 O 3.548047 2.620529 1.409001 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3244235 0.7421321 0.7267527 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4058630168 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_irc_pm6.chk" B after Tr= 0.000488 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123867631258E-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=9.87D-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=7.17D-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 -0.000035256 0.000255458 2 6 0.000161862 -0.000010736 0.000174298 3 6 0.000152228 -0.000004200 0.000140965 4 6 0.000232152 -0.000023435 0.000222671 5 1 0.000010833 -0.000000972 0.000013358 6 1 0.000022953 -0.000003692 0.000024448 7 6 0.000118440 -0.000007405 0.000137702 8 6 0.000108656 0.000011181 0.000095077 9 1 0.000022164 -0.000002066 0.000020221 10 1 0.000008833 0.000001543 0.000006474 11 1 0.000006443 0.000001096 0.000006424 12 1 0.000005024 0.000000113 0.000007713 13 6 0.000190832 -0.000011607 0.000173263 14 1 0.000015881 -0.000000523 0.000013502 15 6 0.000221936 -0.000023682 0.000241732 16 1 0.000019399 -0.000001983 0.000022726 17 8 -0.000612781 -0.000033679 -0.000552388 18 16 -0.000936060 0.000066979 -0.000980097 19 8 0.000008271 0.000078326 -0.000023546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000980097 RMS 0.000232903 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 = 0.010976664 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 10.30865 # 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 -0.397025 -0.388801 1.900726 2 6 0 1.264121 0.865910 0.570964 3 6 0 1.807772 -0.419920 0.057211 4 6 0 0.134396 -1.649060 1.395985 5 1 0 1.375454 3.000379 0.579933 6 1 0 -1.233074 -0.441320 2.598572 7 6 0 1.760112 2.061596 0.210983 8 6 0 2.834148 -0.480815 -0.807482 9 1 0 -0.337723 -2.566757 1.743140 10 1 0 3.231135 -1.409273 -1.191787 11 1 0 3.345127 0.388298 -1.195081 12 1 0 2.589516 2.185502 -0.469681 13 6 0 1.167719 -1.659729 0.532165 14 1 0 1.570747 -2.593740 0.138170 15 6 0 0.130994 0.787497 1.509524 16 1 0 -0.254439 1.735737 1.886111 17 8 0 -1.078707 -0.726833 -1.766219 18 16 0 -1.646939 0.371167 -1.093182 19 8 0 -2.806154 0.628785 -0.335136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.470218 0.000000 3 C 2.874134 1.487568 0.000000 4 C 1.457884 2.877849 2.470484 0.000000 5 H 4.046322 2.137390 3.486917 4.880928 0.000000 6 H 1.090287 3.472180 3.963044 2.185138 4.767034 7 C 3.675992 1.343599 2.486733 4.220919 1.079537 8 C 4.217029 2.485712 1.343447 3.675422 4.021371 9 H 2.184454 3.965237 3.471947 1.088843 5.939784 10 H 4.875299 3.486100 2.136534 4.042753 5.101723 11 H 4.918496 2.770851 2.141241 4.601440 3.721996 12 H 4.600575 2.140312 2.770734 4.920589 1.799906 13 C 2.436523 2.527776 1.473897 1.346869 4.664981 14 H 3.441001 3.500072 2.188201 2.130170 5.614932 15 C 1.347413 1.473438 2.525600 2.439204 2.703640 16 H 2.129368 2.189118 3.499207 3.442132 2.441715 17 O 3.745057 3.672615 3.427952 3.510222 5.041770 18 S 3.332166 3.389458 3.726158 3.667482 4.341305 19 O 3.440707 4.176647 4.747845 4.102705 4.893634 6 7 8 9 10 6 H 0.000000 7 C 4.574312 0.000000 8 C 5.305192 2.941883 0.000000 9 H 2.459858 5.307548 4.573575 0.000000 10 H 5.935732 4.022264 1.080428 4.763435 0.000000 11 H 6.003332 2.699854 1.080134 5.561374 1.801185 12 H 5.561166 1.080077 2.698741 6.004104 3.722301 13 C 3.393872 3.781844 2.441613 2.134366 2.700448 14 H 4.306728 4.659754 2.637212 2.493776 2.434878 15 C 2.134643 2.442040 3.779441 3.394892 4.661948 16 H 2.490965 2.640200 4.659175 4.305674 5.613713 17 O 4.376843 4.443372 4.036105 4.031127 4.401186 18 S 3.802692 4.020745 4.570300 4.288376 5.193775 19 O 3.496619 4.816843 5.767784 4.541351 6.429338 11 12 13 14 15 11 H 0.000000 12 H 2.080167 0.000000 13 C 3.452375 4.220308 0.000000 14 H 3.717328 4.924279 1.090889 0.000000 15 C 4.219585 3.451956 2.831774 3.922533 0.000000 16 H 4.926075 3.720232 3.922358 5.013080 1.090658 17 O 4.597828 4.859894 3.346535 3.759208 3.806189 18 S 4.993136 4.650604 3.832570 4.545372 3.179380 19 O 6.215754 5.617359 4.667031 5.455817 3.472003 16 17 18 19 16 H 0.000000 17 O 4.481427 0.000000 18 S 3.560519 1.407647 0.000000 19 O 3.559569 2.621025 1.408822 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3191099 0.7366159 0.7213867 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.9818517234 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125006240664E-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=4.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.84D-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 0.000233276 -0.000029726 0.000247873 2 6 0.000154520 -0.000006535 0.000168756 3 6 0.000137953 -0.000000230 0.000129486 4 6 0.000207716 -0.000017232 0.000198961 5 1 0.000010842 -0.000000730 0.000013170 6 1 0.000022739 -0.000003236 0.000024120 7 6 0.000112596 -0.000003929 0.000131889 8 6 0.000101530 0.000013027 0.000090935 9 1 0.000019183 -0.000001672 0.000017494 10 1 0.000007719 0.000001731 0.000005759 11 1 0.000006967 0.000001391 0.000006961 12 1 0.000003811 0.000000282 0.000007130 13 6 0.000162229 -0.000006799 0.000147216 14 1 0.000012333 -0.000000052 0.000010221 15 6 0.000219750 -0.000018698 0.000240678 16 1 0.000020298 -0.000001710 0.000023543 17 8 -0.000572169 -0.000046727 -0.000507197 18 16 -0.000886765 0.000053949 -0.000926735 19 8 0.000025471 0.000066896 -0.000030258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000926735 RMS 0.000219086 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 = 0.012174120 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 10.61185 # 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 -0.388333 -0.389660 1.909983 2 6 0 1.269813 0.865663 0.577249 3 6 0 1.812684 -0.419867 0.061934 4 6 0 0.141815 -1.649630 1.403095 5 1 0 1.380212 3.000149 0.585927 6 1 0 -1.223028 -0.442600 2.609351 7 6 0 1.764283 2.061559 0.215871 8 6 0 2.837926 -0.480296 -0.804145 9 1 0 -0.329737 -2.567500 1.750581 10 1 0 3.234485 -1.408532 -1.189398 11 1 0 3.348443 0.389023 -1.191875 12 1 0 2.591717 2.185857 -0.467099 13 6 0 1.173426 -1.659898 0.537258 14 1 0 1.575747 -2.593696 0.142079 15 6 0 0.139231 0.786773 1.518792 16 1 0 -0.245364 1.734808 1.896655 17 8 0 -1.094356 -0.728299 -1.780128 18 16 0 -1.658172 0.371523 -1.106720 19 8 0 -2.807401 0.631147 -0.334600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.470114 0.000000 3 C 2.874138 1.487564 0.000000 4 C 1.457915 2.877690 2.470391 0.000000 5 H 4.046193 2.137356 3.486848 4.880761 0.000000 6 H 1.090245 3.472066 3.963003 2.185125 4.766930 7 C 3.675901 1.343601 2.486668 4.220761 1.079538 8 C 4.217043 2.485726 1.343454 3.675359 4.021284 9 H 2.184452 3.965083 3.471862 1.088850 5.939618 10 H 4.875354 3.486108 2.136542 4.042741 5.101625 11 H 4.918471 2.770864 2.141237 4.601351 3.721894 12 H 4.600489 2.140328 2.770661 4.920427 1.799911 13 C 2.436589 2.527716 1.473859 1.346848 4.664887 14 H 3.441056 3.500019 2.188172 2.130160 5.614831 15 C 1.347349 1.473412 2.525640 2.439150 2.703572 16 H 2.129315 2.189065 3.499198 3.442082 2.441637 17 O 3.772276 3.699627 3.455316 3.536931 5.061920 18 S 3.360415 3.413652 3.746851 3.691095 4.359645 19 O 3.454286 4.184512 4.754688 4.113321 4.898535 6 7 8 9 10 6 H 0.000000 7 C 4.574230 0.000000 8 C 5.305160 2.941797 0.000000 9 H 2.459808 5.307396 4.573527 0.000000 10 H 5.935734 4.022165 1.080418 4.763441 0.000000 11 H 6.003271 2.699758 1.080128 5.561303 1.801165 12 H 5.561080 1.080068 2.698627 6.003949 3.722163 13 C 3.393873 3.781752 2.441595 2.134337 2.700462 14 H 4.306714 4.659656 2.637214 2.493760 2.434924 15 C 2.134579 2.442023 3.779478 3.394821 4.662002 16 H 2.490957 2.640167 4.659151 4.305614 5.613703 17 O 4.400649 4.465326 4.059174 4.053790 4.421600 18 S 3.829012 4.039637 4.586071 4.308917 5.207065 19 O 3.511413 4.821762 5.772824 4.551719 6.433923 11 12 13 14 15 11 H 0.000000 12 H 2.080035 0.000000 13 C 3.452344 4.220203 0.000000 14 H 3.717324 4.924166 1.090874 0.000000 15 C 4.219593 3.451939 2.831814 3.922562 0.000000 16 H 4.926013 3.720189 3.922366 5.013076 1.090625 17 O 4.618757 4.878882 3.373573 3.782069 3.834065 18 S 5.007369 4.665027 3.853217 4.561826 3.208800 19 O 6.219964 5.620067 4.675041 5.462493 3.484526 16 17 18 19 16 H 0.000000 17 O 4.506265 0.000000 18 S 3.588152 1.407471 0.000000 19 O 3.572199 2.621482 1.408653 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3138570 0.7311987 0.7160625 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5637270537 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126075337776E-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=8.06D-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=4.59D-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 0.000223988 -0.000024901 0.000240041 2 6 0.000147365 -0.000002740 0.000163330 3 6 0.000124842 0.000003299 0.000119101 4 6 0.000185354 -0.000011345 0.000177480 5 1 0.000010833 -0.000000551 0.000012921 6 1 0.000022554 -0.000002873 0.000023640 7 6 0.000107002 -0.000000778 0.000126335 8 6 0.000094975 0.000014709 0.000087081 9 1 0.000016484 -0.000001213 0.000015046 10 1 0.000006711 0.000001956 0.000005145 11 1 0.000007362 0.000001568 0.000007442 12 1 0.000002622 0.000000426 0.000006699 13 6 0.000136420 -0.000002426 0.000124059 14 1 0.000009079 0.000000613 0.000007439 15 6 0.000216996 -0.000014231 0.000238614 16 1 0.000021119 -0.000001650 0.000024061 17 8 -0.000536268 -0.000057362 -0.000468160 18 16 -0.000838507 0.000040356 -0.000873659 19 8 0.000041070 0.000057142 -0.000036615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000873659 RMS 0.000206162 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 = 0.013391250 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 10.91505 # 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 -0.379476 -0.390376 1.919513 2 6 0 1.275596 0.865543 0.583701 3 6 0 1.817420 -0.419686 0.066544 4 6 0 0.148829 -1.650032 1.409843 5 1 0 1.385204 3.000037 0.592220 6 1 0 -1.212588 -0.443733 2.620670 7 6 0 1.768495 2.061645 0.220854 8 6 0 2.841680 -0.479676 -0.800738 9 1 0 -0.322435 -2.568052 1.757350 10 1 0 3.237612 -1.407687 -1.187150 11 1 0 3.352078 0.389819 -1.188209 12 1 0 2.593716 2.186332 -0.464703 13 6 0 1.178538 -1.659907 0.541772 14 1 0 1.579695 -2.593468 0.144893 15 6 0 0.147849 0.786177 1.528559 16 1 0 -0.235502 1.733989 1.908149 17 8 0 -1.109977 -0.730148 -1.793825 18 16 0 -1.669369 0.371684 -1.120349 19 8 0 -2.808329 0.633409 -0.334142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.470017 0.000000 3 C 2.874144 1.487561 0.000000 4 C 1.457945 2.877539 2.470304 0.000000 5 H 4.046072 2.137323 3.486782 4.880601 0.000000 6 H 1.090204 3.471959 3.962964 2.185112 4.766831 7 C 3.675816 1.343602 2.486605 4.220611 1.079539 8 C 4.217058 2.485740 1.343460 3.675302 4.021201 9 H 2.184450 3.964937 3.471783 1.088858 5.939459 10 H 4.875407 3.486115 2.136549 4.042733 5.101529 11 H 4.918448 2.770877 2.141233 4.601269 3.721795 12 H 4.600410 2.140345 2.770593 4.920273 1.799918 13 C 2.436655 2.527662 1.473825 1.346828 4.664797 14 H 3.441110 3.499969 2.188145 2.130152 5.614732 15 C 1.347291 1.473387 2.525681 2.439100 2.703507 16 H 2.129269 2.189013 3.499188 3.442037 2.441563 17 O 3.799731 3.726904 3.482385 3.562902 5.082659 18 S 3.388999 3.438095 3.767316 3.714169 4.378532 19 O 3.467914 4.192227 4.760999 4.123151 4.903549 6 7 8 9 10 6 H 0.000000 7 C 4.574154 0.000000 8 C 5.305130 2.941715 0.000000 9 H 2.459761 5.307250 4.573483 0.000000 10 H 5.935737 4.022069 1.080408 4.763451 0.000000 11 H 6.003211 2.699666 1.080122 5.561238 1.801147 12 H 5.560999 1.080058 2.698519 6.003800 3.722029 13 C 3.393874 3.781664 2.441580 2.134310 2.700476 14 H 4.306701 4.659559 2.637221 2.493745 2.434975 15 C 2.134519 2.442008 3.779515 3.394756 4.662055 16 H 2.490955 2.640137 4.659123 4.305561 5.613691 17 O 4.424967 4.487609 4.082223 4.075408 4.441694 18 S 3.856005 4.058780 4.601796 4.328675 5.220065 19 O 3.526690 4.826510 5.777480 4.561070 6.437943 11 12 13 14 15 11 H 0.000000 12 H 2.079911 0.000000 13 C 3.452316 4.220103 0.000000 14 H 3.717325 4.924056 1.090860 0.000000 15 C 4.219599 3.451926 2.831854 3.922591 0.000000 16 H 4.925947 3.720150 3.922375 5.013073 1.090593 17 O 4.640154 4.897934 3.399524 3.803278 3.862591 18 S 5.021938 4.679391 3.873058 4.577049 3.238950 19 O 6.224097 5.622340 4.682055 5.467812 3.497425 16 17 18 19 16 H 0.000000 17 O 4.532251 0.000000 18 S 3.617133 1.407311 0.000000 19 O 3.585888 2.621901 1.408493 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3086734 0.7258848 0.7107894 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1517672783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_irc_pm6.chk" B after Tr= 0.000476 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127080458566E-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=9.62D-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= 30 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 0.000214797 -0.000020750 0.000231622 2 6 0.000140289 0.000000647 0.000157827 3 6 0.000112800 0.000006392 0.000109633 4 6 0.000164869 -0.000005761 0.000157947 5 1 0.000010801 -0.000000430 0.000012611 6 1 0.000022367 -0.000002595 0.000022981 7 6 0.000101667 0.000002064 0.000121003 8 6 0.000088975 0.000016217 0.000083463 9 1 0.000014049 -0.000000683 0.000012853 10 1 0.000005808 0.000002211 0.000004624 11 1 0.000007630 0.000001622 0.000007872 12 1 0.000001487 0.000000548 0.000006414 13 6 0.000113263 0.000001555 0.000103543 14 1 0.000006117 0.000001462 0.000005128 15 6 0.000213396 -0.000010274 0.000235217 16 1 0.000021817 -0.000001792 0.000024248 17 8 -0.000504489 -0.000065751 -0.000434183 18 16 -0.000790576 0.000026438 -0.000820200 19 8 0.000054933 0.000048882 -0.000042602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000820200 RMS 0.000193873 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 = 0.014626032 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 11.21826 # 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 -0.370475 -0.390947 1.929284 2 6 0 1.281459 0.865551 0.590305 3 6 0 1.821980 -0.419376 0.071040 4 6 0 0.155434 -1.650264 1.416229 5 1 0 1.390420 3.000045 0.598800 6 1 0 -1.201785 -0.444720 2.632483 7 6 0 1.772746 2.061854 0.225930 8 6 0 2.845412 -0.478955 -0.797255 9 1 0 -0.315814 -2.568408 1.763453 10 1 0 3.240529 -1.406735 -1.185027 11 1 0 3.356031 0.390687 -1.184089 12 1 0 2.595523 2.186930 -0.462472 13 6 0 1.183065 -1.659751 0.545721 14 1 0 1.582617 -2.593051 0.146651 15 6 0 0.156821 0.785708 1.538787 16 1 0 -0.224892 1.733280 1.920533 17 8 0 -1.125615 -0.732365 -1.807377 18 16 0 -1.680490 0.371627 -1.134003 19 8 0 -2.808933 0.635591 -0.333771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.469927 0.000000 3 C 2.874150 1.487560 0.000000 4 C 1.457973 2.877396 2.470222 0.000000 5 H 4.045956 2.137290 3.486719 4.880446 0.000000 6 H 1.090164 3.471859 3.962926 2.185098 4.766738 7 C 3.675737 1.343604 2.486547 4.220466 1.079540 8 C 4.217071 2.485753 1.343466 3.675250 4.021121 9 H 2.184450 3.964799 3.471709 1.088865 5.939303 10 H 4.875459 3.486121 2.136554 4.042728 5.101436 11 H 4.918424 2.770887 2.141229 4.601191 3.721702 12 H 4.600336 2.140361 2.770529 4.920123 1.799924 13 C 2.436718 2.527611 1.473793 1.346811 4.664709 14 H 3.441164 3.499921 2.188122 2.130147 5.614632 15 C 1.347237 1.473365 2.525720 2.439054 2.703447 16 H 2.129228 2.188962 3.499176 3.441997 2.441496 17 O 3.827458 3.754494 3.509235 3.588211 5.104019 18 S 3.417804 3.462707 3.787494 3.736622 4.397917 19 O 3.481562 4.199774 4.766778 4.132203 4.908655 6 7 8 9 10 6 H 0.000000 7 C 4.574084 0.000000 8 C 5.305099 2.941638 0.000000 9 H 2.459717 5.307107 4.573444 0.000000 10 H 5.935739 4.021977 1.080398 4.763464 0.000000 11 H 6.003150 2.699582 1.080116 5.561178 1.801130 12 H 5.560924 1.080048 2.698420 6.003654 3.721901 13 C 3.393875 3.781578 2.441569 2.134284 2.700493 14 H 4.306690 4.659460 2.637236 2.493732 2.435032 15 C 2.134464 2.441997 3.779548 3.394695 4.662105 16 H 2.490959 2.640113 4.659090 4.305515 5.613674 17 O 4.449820 4.510265 4.105316 4.096054 4.461536 18 S 3.883555 4.078127 4.617432 4.347574 5.232743 19 O 3.542408 4.831073 5.781751 4.569419 6.441406 11 12 13 14 15 11 H 0.000000 12 H 2.079806 0.000000 13 C 3.452292 4.220005 0.000000 14 H 3.717332 4.923944 1.090847 0.000000 15 C 4.219602 3.451916 2.831895 3.922620 0.000000 16 H 4.925875 3.720114 3.922386 5.013071 1.090563 17 O 4.662069 4.917105 3.424488 3.822944 3.891786 18 S 5.036806 4.693673 3.892033 4.590998 3.269707 19 O 6.228145 5.624177 4.688085 5.471804 3.510656 16 17 18 19 16 H 0.000000 17 O 4.559388 0.000000 18 S 3.647335 1.407166 0.000000 19 O 3.600566 2.622284 1.408344 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3035700 0.7206758 0.7055740 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7461348338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128025676689E-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=9.53D-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=8.09D-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 0.000205468 -0.000017224 0.000222360 2 6 0.000133219 0.000003631 0.000152102 3 6 0.000101752 0.000009060 0.000100937 4 6 0.000146069 -0.000000489 0.000140105 5 1 0.000010743 -0.000000361 0.000012242 6 1 0.000022135 -0.000002397 0.000022124 7 6 0.000096589 0.000004617 0.000115849 8 6 0.000083484 0.000017539 0.000080020 9 1 0.000011863 -0.000000091 0.000010887 10 1 0.000005010 0.000002488 0.000004189 11 1 0.000007773 0.000001557 0.000008249 12 1 0.000000436 0.000000653 0.000006260 13 6 0.000092630 0.000005184 0.000085434 14 1 0.000003447 0.000002467 0.000003253 15 6 0.000208763 -0.000006814 0.000230302 16 1 0.000022361 -0.000002114 0.000024093 17 8 -0.000476271 -0.000072085 -0.000404293 18 16 -0.000742385 0.000012442 -0.000765926 19 8 0.000066914 0.000041936 -0.000048187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000765926 RMS 0.000182011 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 = 0.015882876 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 11.52146 # 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 -0.361356 -0.391375 1.939258 2 6 0 1.287397 0.865688 0.597047 3 6 0 1.826371 -0.418934 0.075427 4 6 0 0.161631 -1.650325 1.422251 5 1 0 1.395852 3.000174 0.605659 6 1 0 -1.190658 -0.445563 2.644731 7 6 0 1.777039 2.062188 0.231104 8 6 0 2.849131 -0.478133 -0.793693 9 1 0 -0.309865 -2.568565 1.768905 10 1 0 3.243253 -1.405678 -1.183010 11 1 0 3.360298 0.391626 -1.179525 12 1 0 2.597161 2.187654 -0.460372 13 6 0 1.187023 -1.659427 0.549126 14 1 0 1.584551 -2.592440 0.147407 15 6 0 0.166118 0.785365 1.549427 16 1 0 -0.213583 1.732677 1.933733 17 8 0 -1.141332 -0.734934 -1.820853 18 16 0 -1.691494 0.371333 -1.147617 19 8 0 -2.809211 0.637711 -0.333498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.469842 0.000000 3 C 2.874156 1.487560 0.000000 4 C 1.458000 2.877260 2.470145 0.000000 5 H 4.045846 2.137257 3.486659 4.880293 0.000000 6 H 1.090124 3.471764 3.962890 2.185084 4.766650 7 C 3.675662 1.343606 2.486491 4.220323 1.079543 8 C 4.217081 2.485765 1.343471 3.675201 4.021047 9 H 2.184451 3.964667 3.471640 1.088872 5.939147 10 H 4.875507 3.486126 2.136558 4.042726 5.101348 11 H 4.918395 2.770896 2.141225 4.601116 3.721620 12 H 4.600266 2.140377 2.770470 4.919976 1.799932 13 C 2.436780 2.527563 1.473764 1.346796 4.664621 14 H 3.441216 3.499875 2.188101 2.130143 5.614529 15 C 1.347188 1.473344 2.525757 2.439011 2.703391 16 H 2.129194 2.188913 3.499163 3.441962 2.441436 17 O 3.855493 3.782453 3.535957 3.612945 5.126041 18 S 3.446707 3.487410 3.807326 3.758376 4.417747 19 O 3.495202 4.207147 4.772037 4.140491 4.913838 6 7 8 9 10 6 H 0.000000 7 C 4.574017 0.000000 8 C 5.305065 2.941568 0.000000 9 H 2.459676 5.306965 4.573410 0.000000 10 H 5.935738 4.021889 1.080389 4.763481 0.000000 11 H 6.003084 2.699512 1.080110 5.561121 1.801114 12 H 5.560852 1.080038 2.698335 6.003508 3.721784 13 C 3.393876 3.781491 2.441562 2.134260 2.700512 14 H 4.306680 4.659358 2.637258 2.493720 2.435099 15 C 2.134413 2.441990 3.779576 3.394639 4.662149 16 H 2.490969 2.640094 4.659050 4.305476 5.613650 17 O 4.475221 4.533354 4.128535 4.115811 4.481219 18 S 3.911529 4.097631 4.632940 4.365547 5.245069 19 O 3.558518 4.835452 5.785648 4.576794 6.444333 11 12 13 14 15 11 H 0.000000 12 H 2.079730 0.000000 13 C 3.452271 4.219907 0.000000 14 H 3.717348 4.923828 1.090835 0.000000 15 C 4.219596 3.451910 2.831935 3.922649 0.000000 16 H 4.925791 3.720084 3.922398 5.013071 1.090534 17 O 4.684561 4.936473 3.448582 3.841199 3.921673 18 S 5.051934 4.707855 3.910087 4.603641 3.300938 19 O 6.232108 5.625592 4.693161 5.474513 3.524173 16 17 18 19 16 H 0.000000 17 O 4.587672 0.000000 18 S 3.678613 1.407037 0.000000 19 O 3.616154 2.622633 1.408204 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2985599 0.7155714 0.7004206 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3468803694 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128913871224E-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=2.00D-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=4.57D-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 0.000195827 -0.000014270 0.000212102 2 6 0.000126121 0.000006212 0.000146062 3 6 0.000091637 0.000011324 0.000092899 4 6 0.000128779 0.000004463 0.000123724 5 1 0.000010652 -0.000000336 0.000011816 6 1 0.000021832 -0.000002265 0.000021069 7 6 0.000091752 0.000006901 0.000110830 8 6 0.000078445 0.000018670 0.000076688 9 1 0.000009904 0.000000555 0.000009126 10 1 0.000004312 0.000002780 0.000003829 11 1 0.000007799 0.000001382 0.000008571 12 1 -0.000000504 0.000000744 0.000006218 13 6 0.000074389 0.000008485 0.000069519 14 1 0.000001071 0.000003596 0.000001774 15 6 0.000202996 -0.000003825 0.000223797 16 1 0.000022723 -0.000002586 0.000023608 17 8 -0.000451128 -0.000076493 -0.000377595 18 16 -0.000693510 -0.000001459 -0.000710705 19 8 0.000076903 0.000036121 -0.000053332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000710705 RMS 0.000170423 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 = 0.017173601 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 = 11.82467 # 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 -0.352144 -0.391663 1.949392 2 6 0 1.293402 0.865954 0.603914 3 6 0 1.830602 -0.418360 0.079710 4 6 0 0.167425 -1.650211 1.427908 5 1 0 1.401495 3.000425 0.612789 6 1 0 -1.179249 -0.446269 2.657348 7 6 0 1.781380 2.062649 0.236382 8 6 0 2.852848 -0.477207 -0.790046 9 1 0 -0.304573 -2.568521 1.773718 10 1 0 3.245809 -1.404512 -1.181080 11 1 0 3.364879 0.392635 -1.174526 12 1 0 2.598659 2.188508 -0.458366 13 6 0 1.190434 -1.658932 0.552010 14 1 0 1.585546 -2.591630 0.147218 15 6 0 0.175707 0.785143 1.560428 16 1 0 -0.201627 1.732175 1.947670 17 8 0 -1.157196 -0.737843 -1.834321 18 16 0 -1.702341 0.370782 -1.161122 19 8 0 -2.809171 0.639792 -0.333337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.469763 0.000000 3 C 2.874161 1.487561 0.000000 4 C 1.458026 2.877130 2.470072 0.000000 5 H 4.045741 2.137224 3.486602 4.880140 0.000000 6 H 1.090086 3.471674 3.962853 2.185070 4.766567 7 C 3.675591 1.343607 2.486438 4.220179 1.079546 8 C 4.217085 2.485775 1.343475 3.675154 4.020982 9 H 2.184453 3.964541 3.471575 1.088880 5.938988 10 H 4.875549 3.486131 2.136562 4.042726 5.101267 11 H 4.918358 2.770902 2.141221 4.601043 3.721550 12 H 4.600198 2.140394 2.770415 4.919827 1.799940 13 C 2.436841 2.527518 1.473737 1.346782 4.664531 14 H 3.441268 3.499829 2.188084 2.130142 5.614419 15 C 1.347142 1.473326 2.525792 2.438972 2.703340 16 H 2.129166 2.188865 3.499147 3.441931 2.441386 17 O 3.883868 3.810851 3.562656 3.637194 5.148776 18 S 3.475579 3.512125 3.826761 3.779355 4.437971 19 O 3.508808 4.214344 4.776797 4.148039 4.919091 6 7 8 9 10 6 H 0.000000 7 C 4.573955 0.000000 8 C 5.305025 2.941507 0.000000 9 H 2.459637 5.306819 4.573378 0.000000 10 H 5.935730 4.021810 1.080380 4.763503 0.000000 11 H 6.003009 2.699459 1.080104 5.561067 1.801099 12 H 5.560784 1.080029 2.698270 6.003356 3.721681 13 C 3.393877 3.781402 2.441559 2.134237 2.700536 14 H 4.306672 4.659250 2.637291 2.493710 2.435179 15 C 2.134366 2.441987 3.779595 3.394588 4.662186 16 H 2.490985 2.640082 4.658999 4.305444 5.613617 17 O 4.501177 4.556949 4.151974 4.134766 4.500846 18 S 3.939786 4.117249 4.648282 4.382527 5.257019 19 O 3.574965 4.839654 5.789191 4.583226 6.446753 11 12 13 14 15 11 H 0.000000 12 H 2.079697 0.000000 13 C 3.452255 4.219805 0.000000 14 H 3.717374 4.923703 1.090823 0.000000 15 C 4.219579 3.451906 2.831975 3.922678 0.000000 16 H 4.925692 3.720061 3.922411 5.013073 1.090508 17 O 4.707703 4.956130 3.471937 3.858193 3.952270 18 S 5.067285 4.721927 3.927176 4.614958 3.332506 19 O 6.235991 5.626614 4.697320 5.475999 3.537933 16 17 18 19 16 H 0.000000 17 O 4.617094 0.000000 18 S 3.710812 1.406922 0.000000 19 O 3.632572 2.622948 1.408073 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2936574 0.7105693 0.6953319 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9539666877 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129747043528E-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=7.17D-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=8.53D-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 0.000185776 -0.000011815 0.000200805 2 6 0.000118986 0.000008416 0.000139674 3 6 0.000082389 0.000013205 0.000085415 4 6 0.000112845 0.000009076 0.000108628 5 1 0.000010525 -0.000000348 0.000011337 6 1 0.000021422 -0.000002190 0.000019822 7 6 0.000087158 0.000008922 0.000105918 8 6 0.000073806 0.000019611 0.000073424 9 1 0.000008156 0.000001240 0.000007543 10 1 0.000003710 0.000003074 0.000003536 11 1 0.000007711 0.000001110 0.000008832 12 1 -0.000001322 0.000000827 0.000006259 13 6 0.000058405 0.000011482 0.000055582 14 1 -0.000001010 0.000004807 0.000000652 15 6 0.000196087 -0.000001284 0.000215756 16 1 0.000022892 -0.000003178 0.000022814 17 8 -0.000428604 -0.000079143 -0.000353337 18 16 -0.000643743 -0.000015072 -0.000654684 19 8 0.000084811 0.000031261 -0.000057973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000654684 RMS 0.000159023 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 = 0.018511729 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 12.12787 # 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 -0.342868 -0.391812 1.959638 2 6 0 1.299472 0.866351 0.610893 3 6 0 1.834687 -0.417651 0.083895 4 6 0 0.172822 -1.649922 1.433199 5 1 0 1.407348 3.000798 0.620187 6 1 0 -1.167606 -0.446841 2.670261 7 6 0 1.785779 2.063237 0.241774 8 6 0 2.856576 -0.476177 -0.786307 9 1 0 -0.299926 -2.568271 1.777902 10 1 0 3.248222 -1.403236 -1.179215 11 1 0 3.369775 0.393714 -1.169099 12 1 0 2.600051 2.189496 -0.456410 13 6 0 1.193325 -1.658260 0.554397 14 1 0 1.585657 -2.590611 0.146146 15 6 0 0.185556 0.785042 1.571739 16 1 0 -0.189079 1.731769 1.962262 17 8 0 -1.173285 -0.741083 -1.847847 18 16 0 -1.712986 0.369956 -1.174453 19 8 0 -2.808824 0.641853 -0.333301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.469689 0.000000 3 C 2.874164 1.487562 0.000000 4 C 1.458051 2.877004 2.470002 0.000000 5 H 4.045638 2.137192 3.486548 4.879983 0.000000 6 H 1.090049 3.471591 3.962815 2.185056 4.766488 7 C 3.675522 1.343608 2.486388 4.220032 1.079549 8 C 4.217080 2.485784 1.343478 3.675108 4.020926 9 H 2.184456 3.964418 3.471513 1.088888 5.938823 10 H 4.875582 3.486135 2.136564 4.042727 5.101194 11 H 4.918309 2.770905 2.141216 4.600969 3.721499 12 H 4.600131 2.140410 2.770365 4.919673 1.799948 13 C 2.436899 2.527473 1.473713 1.346769 4.664435 14 H 3.441319 3.499782 2.188069 2.130142 5.614300 15 C 1.347101 1.473310 2.525822 2.438935 2.703294 16 H 2.129144 2.188820 3.499128 3.441906 2.441347 17 O 3.912611 3.839762 3.589447 3.661045 5.172285 18 S 3.504289 3.536774 3.845745 3.799478 4.458537 19 O 3.522353 4.221373 4.781087 4.154872 4.924415 6 7 8 9 10 6 H 0.000000 7 C 4.573896 0.000000 8 C 5.304975 2.941459 0.000000 9 H 2.459601 5.306668 4.573350 0.000000 10 H 5.935713 4.021739 1.080371 4.763528 0.000000 11 H 6.002920 2.699428 1.080099 5.561014 1.801085 12 H 5.560718 1.080019 2.698230 6.003196 3.721598 13 C 3.393878 3.781307 2.441560 2.134217 2.700565 14 H 4.306664 4.659131 2.637335 2.493702 2.435275 15 C 2.134323 2.441988 3.779603 3.394540 4.662213 16 H 2.491008 2.640078 4.658935 4.305418 5.613571 17 O 4.527683 4.581135 4.175742 4.153002 4.520535 18 S 3.968177 4.136939 4.663421 4.398445 5.268569 19 O 3.591689 4.843699 5.792405 4.588751 6.448702 11 12 13 14 15 11 H 0.000000 12 H 2.079719 0.000000 13 C 3.452242 4.219696 0.000000 14 H 3.717411 4.923564 1.090812 0.000000 15 C 4.219547 3.451907 2.832014 3.922706 0.000000 16 H 4.925572 3.720045 3.922426 5.013076 1.090483 17 O 4.731581 4.976188 3.494687 3.874083 3.983601 18 S 5.082820 4.735884 3.943251 4.624931 3.364273 19 O 6.239809 5.627279 4.700608 5.476326 3.551899 16 17 18 19 16 H 0.000000 17 O 4.647644 0.000000 18 S 3.743770 1.406821 0.000000 19 O 3.649738 2.623232 1.407950 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2888781 0.7056657 0.6903099 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5673036622 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130526644647E-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=1.97D-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 0.000175289 -0.000009798 0.000188517 2 6 0.000111837 0.000010244 0.000132947 3 6 0.000073954 0.000014725 0.000078419 4 6 0.000098138 0.000013340 0.000094671 5 1 0.000010365 -0.000000392 0.000010814 6 1 0.000020894 -0.000002161 0.000018411 7 6 0.000082792 0.000010701 0.000101083 8 6 0.000069514 0.000020364 0.000070185 9 1 0.000006602 0.000001952 0.000006119 10 1 0.000003194 0.000003366 0.000003295 11 1 0.000007518 0.000000751 0.000009036 12 1 -0.000002001 0.000000904 0.000006361 13 6 0.000044539 0.000014192 0.000043423 14 1 -0.000002800 0.000006064 -0.000000159 15 6 0.000188093 0.000000839 0.000206313 16 1 0.000022863 -0.000003860 0.000021746 17 8 -0.000408350 -0.000080072 -0.000330791 18 16 -0.000593041 -0.000028341 -0.000598361 19 8 0.000090601 0.000027183 -0.000062028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598361 RMS 0.000147785 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 = 0.019906365 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 12.43108 # 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 -0.333557 -0.391824 1.969947 2 6 0 1.305605 0.866879 0.617972 3 6 0 1.838639 -0.416803 0.087989 4 6 0 0.177823 -1.649452 1.438115 5 1 0 1.413413 3.001295 0.627853 6 1 0 -1.155781 -0.447286 2.683389 7 6 0 1.790253 2.063956 0.247293 8 6 0 2.860329 -0.475041 -0.782470 9 1 0 -0.295913 -2.567811 1.781460 10 1 0 3.250519 -1.401848 -1.177395 11 1 0 3.374988 0.394863 -1.163254 12 1 0 2.601375 2.190620 -0.454458 13 6 0 1.195721 -1.657406 0.556310 14 1 0 1.584937 -2.589375 0.144249 15 6 0 0.195633 0.785057 1.583306 16 1 0 -0.175993 1.731454 1.977428 17 8 0 -1.189684 -0.744649 -1.861490 18 16 0 -1.723387 0.368839 -1.187544 19 8 0 -2.808184 0.643911 -0.333405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.469619 0.000000 3 C 2.874165 1.487564 0.000000 4 C 1.458075 2.876881 2.469934 0.000000 5 H 4.045537 2.137159 3.486497 4.879821 0.000000 6 H 1.090013 3.471512 3.962775 2.185043 4.766413 7 C 3.675454 1.343607 2.486340 4.219880 1.079554 8 C 4.217064 2.485791 1.343481 3.675061 4.020881 9 H 2.184459 3.964298 3.471454 1.088896 5.938648 10 H 4.875604 3.486138 2.136566 4.042730 5.101132 11 H 4.918245 2.770905 2.141210 4.600892 3.721468 12 H 4.600064 2.140425 2.770320 4.919512 1.799957 13 C 2.436956 2.527428 1.473691 1.346758 4.664333 14 H 3.441369 3.499733 2.188058 2.130144 5.614167 15 C 1.347064 1.473296 2.525849 2.438900 2.703255 16 H 2.129129 2.188776 3.499104 3.441885 2.441323 17 O 3.941743 3.869266 3.616446 3.684581 5.196637 18 S 3.532702 3.561281 3.864226 3.818663 4.479397 19 O 3.535810 4.228249 4.784939 4.161014 4.929823 6 7 8 9 10 6 H 0.000000 7 C 4.573840 0.000000 8 C 5.304912 2.941426 0.000000 9 H 2.459567 5.306508 4.573323 0.000000 10 H 5.935682 4.021681 1.080363 4.763557 0.000000 11 H 6.002812 2.699426 1.080094 5.560962 1.801073 12 H 5.560653 1.080009 2.698222 6.003023 3.721539 13 C 3.393879 3.781203 2.441565 2.134198 2.700600 14 H 4.306659 4.658998 2.637392 2.493697 2.435391 15 C 2.134285 2.441992 3.779597 3.394496 4.662227 16 H 2.491039 2.640085 4.658853 4.305399 5.613509 17 O 4.554722 4.606002 4.199949 4.170591 4.540407 18 S 3.996543 4.156662 4.678318 4.413228 5.279694 19 O 3.608628 4.847614 5.795321 4.593399 6.450219 11 12 13 14 15 11 H 0.000000 12 H 2.079811 0.000000 13 C 3.452234 4.219576 0.000000 14 H 3.717462 4.923408 1.090802 0.000000 15 C 4.219496 3.451911 2.832053 3.922734 0.000000 16 H 4.925427 3.720038 3.922441 5.013081 1.090461 17 O 4.756285 4.996766 3.516964 3.889025 4.015684 18 S 5.098499 4.749723 3.958268 4.633542 3.396098 19 O 6.243580 5.627637 4.703074 5.475564 3.566037 16 17 18 19 16 H 0.000000 17 O 4.679310 0.000000 18 S 3.777326 1.406733 0.000000 19 O 3.667578 2.623487 1.407836 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2842383 0.7008564 0.6853564 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1867961503 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131253880250E-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 0.000164406 -0.000008148 0.000175366 2 6 0.000104724 0.000011711 0.000125930 3 6 0.000066284 0.000015906 0.000071858 4 6 0.000084559 0.000017245 0.000081756 5 1 0.000010169 -0.000000461 0.000010253 6 1 0.000020239 -0.000002166 0.000016866 7 6 0.000078656 0.000012247 0.000096327 8 6 0.000065520 0.000020936 0.000066948 9 1 0.000005224 0.000002683 0.000004836 10 1 0.000002759 0.000003650 0.000003099 11 1 0.000007226 0.000000317 0.000009180 12 1 -0.000002539 0.000000976 0.000006497 13 6 0.000032641 0.000016630 0.000032848 14 1 -0.000004307 0.000007331 -0.000000702 15 6 0.000179136 0.000002568 0.000195685 16 1 0.000022644 -0.000004609 0.000020448 17 8 -0.000390064 -0.000079279 -0.000309325 18 16 -0.000541576 -0.000041269 -0.000542459 19 8 0.000094299 0.000023732 -0.000065413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542459 RMS 0.000136736 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 = 0.021372291 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 12.73429 # 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 -0.324246 -0.391699 1.980264 2 6 0 1.311802 0.867541 0.625143 3 6 0 1.842472 -0.415813 0.091996 4 6 0 0.182431 -1.648798 1.442646 5 1 0 1.419695 3.001916 0.635788 6 1 0 -1.143831 -0.447607 2.696649 7 6 0 1.794816 2.064808 0.252953 8 6 0 2.864123 -0.473797 -0.778529 9 1 0 -0.292528 -2.567133 1.784391 10 1 0 3.252728 -1.400343 -1.175602 11 1 0 3.380523 0.396081 -1.156996 12 1 0 2.602676 2.191887 -0.452463 13 6 0 1.197647 -1.656362 0.557768 14 1 0 1.583442 -2.587910 0.141583 15 6 0 0.205905 0.785188 1.595080 16 1 0 -0.162423 1.731224 1.993089 17 8 0 -1.206475 -0.748540 -1.875300 18 16 0 -1.733494 0.367415 -1.200330 19 8 0 -2.807271 0.645981 -0.333667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.469553 0.000000 3 C 2.874162 1.487567 0.000000 4 C 1.458099 2.876760 2.469867 0.000000 5 H 4.045438 2.137127 3.486449 4.879650 0.000000 6 H 1.089978 3.471438 3.962731 2.185029 4.766343 7 C 3.675385 1.343606 2.486295 4.219719 1.079560 8 C 4.217034 2.485796 1.343482 3.675013 4.020851 9 H 2.184464 3.964179 3.471398 1.088905 5.938460 10 H 4.875613 3.486140 2.136568 4.042732 5.101081 11 H 4.918161 2.770902 2.141204 4.600811 3.721464 12 H 4.599995 2.140441 2.770280 4.919339 1.799967 13 C 2.437012 2.527381 1.473670 1.346748 4.664220 14 H 3.441419 3.499680 2.188049 2.130148 5.614019 15 C 1.347030 1.473284 2.525870 2.438867 2.703222 16 H 2.129120 2.188736 3.499075 3.441868 2.441316 17 O 3.971277 3.899442 3.643767 3.707869 5.221901 18 S 3.560676 3.585568 3.882150 3.836822 4.500503 19 O 3.549151 4.234993 4.788394 4.166488 4.935334 6 7 8 9 10 6 H 0.000000 7 C 4.573787 0.000000 8 C 5.304832 2.941409 0.000000 9 H 2.459537 5.306335 4.573298 0.000000 10 H 5.935635 4.021635 1.080356 4.763591 0.000000 11 H 6.002680 2.699457 1.080090 5.560908 1.801060 12 H 5.560589 1.079999 2.698249 6.002832 3.721507 13 C 3.393880 3.781089 2.441575 2.134181 2.700643 14 H 4.306655 4.658849 2.637465 2.493695 2.435530 15 C 2.134251 2.442002 3.779574 3.394455 4.662226 16 H 2.491076 2.640102 4.658751 4.305386 5.613428 17 O 4.582270 4.631645 4.224708 4.187591 4.560583 18 S 4.024724 4.176379 4.692934 4.426795 5.290368 19 O 3.625711 4.851433 5.797975 4.597196 6.451348 11 12 13 14 15 11 H 0.000000 12 H 2.079984 0.000000 13 C 3.452229 4.219443 0.000000 14 H 3.717527 4.923230 1.090793 0.000000 15 C 4.219422 3.451919 2.832090 3.922761 0.000000 16 H 4.925252 3.720042 3.922458 5.013087 1.090441 17 O 4.781910 5.017989 3.538893 3.903170 4.048539 18 S 5.114281 4.763442 3.972174 4.640769 3.427844 19 O 6.247329 5.627741 4.704765 5.473781 3.580317 16 17 18 19 16 H 0.000000 17 O 4.712080 0.000000 18 S 3.811320 1.406658 0.000000 19 O 3.686023 2.623713 1.407729 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2797554 0.6961373 0.6804734 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.8123808539 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131929965289E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-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 0.000153227 -0.000006806 0.000161546 2 6 0.000097694 0.000012832 0.000118696 3 6 0.000059331 0.000016765 0.000065694 4 6 0.000072017 0.000020788 0.000069811 5 1 0.000009946 -0.000000554 0.000009666 6 1 0.000019462 -0.000002198 0.000015230 7 6 0.000074756 0.000013583 0.000091653 8 6 0.000061786 0.000021336 0.000063701 9 1 0.000004015 0.000003425 0.000003683 10 1 0.000002392 0.000003922 0.000002938 11 1 0.000006845 -0.000000182 0.000009271 12 1 -0.000002932 0.000001047 0.000006651 13 6 0.000022569 0.000018810 0.000023672 14 1 -0.000005543 0.000008581 -0.000001017 15 6 0.000169378 0.000003923 0.000184136 16 1 0.000022252 -0.000005405 0.000018968 17 8 -0.000373474 -0.000076726 -0.000288383 18 16 -0.000489689 -0.000053931 -0.000487893 19 8 0.000095970 0.000020791 -0.000068023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489689 RMS 0.000125947 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 = 0.022929620 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 13.03749 # 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 -0.314969 -0.391438 1.990535 2 6 0 1.318064 0.868338 0.632394 3 6 0 1.846203 -0.414677 0.095922 4 6 0 0.186642 -1.647954 1.446776 5 1 0 1.426206 3.002663 0.643998 6 1 0 -1.131817 -0.447808 2.709952 7 6 0 1.799490 2.065796 0.258768 8 6 0 2.867973 -0.472442 -0.774478 9 1 0 -0.289769 -2.566230 1.786684 10 1 0 3.254875 -1.398719 -1.173818 11 1 0 3.386384 0.397369 -1.150331 12 1 0 2.604000 2.193302 -0.450374 13 6 0 1.199128 -1.655122 0.558786 14 1 0 1.581226 -2.586206 0.138198 15 6 0 0.216342 0.785432 1.607008 16 1 0 -0.148422 1.731073 2.009168 17 8 0 -1.223742 -0.752756 -1.889314 18 16 0 -1.743260 0.365667 -1.212747 19 8 0 -2.806107 0.648078 -0.334099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.469489 0.000000 3 C 2.874155 1.487569 0.000000 4 C 1.458122 2.876640 2.469802 0.000000 5 H 4.045340 2.137095 3.486403 4.879469 0.000000 6 H 1.089944 3.471369 3.962683 2.185017 4.766277 7 C 3.675316 1.343604 2.486252 4.219547 1.079567 8 C 4.216987 2.485799 1.343483 3.674961 4.020836 9 H 2.184470 3.964059 3.471344 1.088915 5.938255 10 H 4.875606 3.486142 2.136570 4.042732 5.101044 11 H 4.918056 2.770897 2.141197 4.600724 3.721488 12 H 4.599924 2.140455 2.770244 4.919151 1.799977 13 C 2.437066 2.527333 1.473652 1.346739 4.664095 14 H 3.441469 3.499622 2.188044 2.130154 5.613851 15 C 1.346999 1.473274 2.525885 2.438837 2.703197 16 H 2.129117 2.188698 3.499041 3.441857 2.441328 17 O 4.001206 3.930361 3.671515 3.730960 5.248149 18 S 3.588069 3.609561 3.899462 3.853862 4.521810 19 O 3.562343 4.241628 4.791488 4.171310 4.940973 6 7 8 9 10 6 H 0.000000 7 C 4.573736 0.000000 8 C 5.304732 2.941412 0.000000 9 H 2.459508 5.306146 4.573274 0.000000 10 H 5.935568 4.021605 1.080349 4.763628 0.000000 11 H 6.002520 2.699526 1.080086 5.560852 1.801049 12 H 5.560526 1.079990 2.698317 6.002622 3.721508 13 C 3.393881 3.780961 2.441591 2.134167 2.700695 14 H 4.306653 4.658679 2.637555 2.493697 2.435696 15 C 2.134221 2.442016 3.779533 3.394417 4.662209 16 H 2.491122 2.640132 4.658626 4.305379 5.613326 17 O 4.610281 4.658156 4.250126 4.204041 4.581180 18 S 4.052552 4.196054 4.707227 4.439059 5.300559 19 O 3.642865 4.855197 5.800404 4.600159 6.452132 11 12 13 14 15 11 H 0.000000 12 H 2.080250 0.000000 13 C 3.452229 4.219293 0.000000 14 H 3.717610 4.923025 1.090784 0.000000 15 C 4.219322 3.451932 2.832127 3.922786 0.000000 16 H 4.925043 3.720058 3.922475 5.013093 1.090423 17 O 4.808550 5.039982 3.560584 3.916655 4.082173 18 S 5.130122 4.777042 3.984917 4.646592 3.459373 19 O 6.251083 5.627655 4.705729 5.471046 3.594713 16 17 18 19 16 H 0.000000 17 O 4.745933 0.000000 18 S 3.845592 1.406596 0.000000 19 O 3.705006 2.623911 1.407630 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2754482 0.6915046 0.6756637 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4440769804 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_irc_pm6.chk" B after Tr= 0.000446 0.000085 0.000501 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132556310380E-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=8.15D-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 0.000141888 -0.000005706 0.000147279 2 6 0.000090835 0.000013621 0.000111342 3 6 0.000053042 0.000017316 0.000059899 4 6 0.000060468 0.000023967 0.000058823 5 1 0.000009705 -0.000000667 0.000009069 6 1 0.000018569 -0.000002245 0.000013544 7 6 0.000071089 0.000014706 0.000087074 8 6 0.000058280 0.000021576 0.000060446 9 1 0.000002958 0.000004175 0.000002643 10 1 0.000002080 0.000004182 0.000002799 11 1 0.000006388 -0.000000741 0.000009321 12 1 -0.000003187 0.000001117 0.000006793 13 6 0.000014175 0.000020751 0.000015718 14 1 -0.000006528 0.000009791 -0.000001152 15 6 0.000159000 0.000004917 0.000171960 16 1 0.000021709 -0.000006229 0.000017358 17 8 -0.000358331 -0.000072318 -0.000267466 18 16 -0.000437925 -0.000066445 -0.000435664 19 8 0.000095784 0.000018233 -0.000069787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000437925 RMS 0.000115520 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 = 0.024629845 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 13.34069 # 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 -0.305764 -0.391040 2.000700 2 6 0 1.324394 0.869272 0.639718 3 6 0 1.849846 -0.413391 0.099769 4 6 0 0.190449 -1.646914 1.450482 5 1 0 1.432957 3.003538 0.652489 6 1 0 -1.119803 -0.447891 2.723207 7 6 0 1.804296 2.066921 0.264756 8 6 0 2.871896 -0.470973 -0.770313 9 1 0 -0.287639 -2.565093 1.788321 10 1 0 3.256983 -1.396970 -1.172031 11 1 0 3.392580 0.398726 -1.143263 12 1 0 2.605396 2.194868 -0.448143 13 6 0 1.200185 -1.653675 0.559374 14 1 0 1.578336 -2.584250 0.134138 15 6 0 0.226911 0.785789 1.619041 16 1 0 -0.134040 1.730997 2.025591 17 8 0 -1.241557 -0.757300 -1.903554 18 16 0 -1.752638 0.363582 -1.224738 19 8 0 -2.804715 0.650211 -0.334715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.469429 0.000000 3 C 2.874142 1.487571 0.000000 4 C 1.458145 2.876519 2.469737 0.000000 5 H 4.045243 2.137063 3.486359 4.879275 0.000000 6 H 1.089912 3.471304 3.962630 2.185005 4.766217 7 C 3.675246 1.343601 2.486211 4.219362 1.079575 8 C 4.216921 2.485801 1.343482 3.674904 4.020838 9 H 2.184477 3.963939 3.471293 1.088925 5.938032 10 H 4.875581 3.486142 2.136572 4.042731 5.101022 11 H 4.917924 2.770889 2.141189 4.600630 3.721545 12 H 4.599849 2.140470 2.770213 4.918947 1.799987 13 C 2.437119 2.527281 1.473635 1.346732 4.663957 14 H 3.441519 3.499559 2.188042 2.130162 5.613662 15 C 1.346972 1.473266 2.525893 2.438808 2.703180 16 H 2.129120 2.188663 3.498999 3.441849 2.441362 17 O 4.031508 3.962079 3.699776 3.753880 5.275441 18 S 3.614741 3.633187 3.916107 3.869688 4.543277 19 O 3.575349 4.248182 4.794263 4.175491 4.946775 6 7 8 9 10 6 H 0.000000 7 C 4.573688 0.000000 8 C 5.304609 2.941436 0.000000 9 H 2.459483 5.305940 4.573249 0.000000 10 H 5.935478 4.021592 1.080343 4.763669 0.000000 11 H 6.002329 2.699636 1.080083 5.560793 1.801038 12 H 5.560463 1.079980 2.698430 6.002388 3.721543 13 C 3.393882 3.780818 2.441612 2.134154 2.700755 14 H 4.306654 4.658488 2.637663 2.493702 2.435891 15 C 2.134195 2.442035 3.779472 3.394382 4.662173 16 H 2.491175 2.640177 4.658476 4.305379 5.613199 17 O 4.638694 4.685618 4.276296 4.219954 4.602300 18 S 4.079858 4.215654 4.721155 4.449931 5.310238 19 O 3.660006 4.858953 5.802647 4.602296 6.452615 11 12 13 14 15 11 H 0.000000 12 H 2.080619 0.000000 13 C 3.452234 4.219122 0.000000 14 H 3.717711 4.922791 1.090776 0.000000 15 C 4.219194 3.451949 2.832162 3.922811 0.000000 16 H 4.924797 3.720087 3.922494 5.013101 1.090407 17 O 4.836286 5.062861 3.582123 3.929596 4.116576 18 S 5.145983 4.790530 3.996442 4.650983 3.490552 19 O 6.254875 5.627445 4.706008 5.467421 3.609197 16 17 18 19 16 H 0.000000 17 O 4.780836 0.000000 18 S 3.879990 1.406546 0.000000 19 O 3.724466 2.624082 1.407538 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2713361 0.6869561 0.6709305 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.0820194299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133134631859E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-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 0.000130555 -0.000004790 0.000132823 2 6 0.000084193 0.000014092 0.000103962 3 6 0.000047386 0.000017581 0.000054462 4 6 0.000049853 0.000026789 0.000048742 5 1 0.000009443 -0.000000800 0.000008461 6 1 0.000017575 -0.000002305 0.000011851 7 6 0.000067683 0.000015638 0.000082631 8 6 0.000054971 0.000021666 0.000057195 9 1 0.000002052 0.000004933 0.000001711 10 1 0.000001826 0.000004427 0.000002682 11 1 0.000005851 -0.000001351 0.000009326 12 1 -0.000003303 0.000001188 0.000006921 13 6 0.000007303 0.000022465 0.000008832 14 1 -0.000007274 0.000010941 -0.000001139 15 6 0.000148220 0.000005560 0.000159452 16 1 0.000021035 -0.000007074 0.000015663 17 8 -0.000344408 -0.000066004 -0.000246200 18 16 -0.000386910 -0.000078954 -0.000386711 19 8 0.000093949 0.000015998 -0.000070665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386910 RMS 0.000105572 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 = 0.026556567 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 13.64389 # 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 -0.296673 -0.390504 2.010697 2 6 0 1.330795 0.870347 0.647103 3 6 0 1.853414 -0.411949 0.103538 4 6 0 0.193845 -1.645670 1.453739 5 1 0 1.439965 3.004542 0.661272 6 1 0 -1.107861 -0.447857 2.736318 7 6 0 1.809262 2.068187 0.270936 8 6 0 2.875905 -0.469388 -0.766032 9 1 0 -0.286147 -2.563713 1.789277 10 1 0 3.259077 -1.395094 -1.170229 11 1 0 3.399114 0.400152 -1.135798 12 1 0 2.606920 2.196590 -0.445717 13 6 0 1.200839 -1.652015 0.559541 14 1 0 1.574823 -2.582029 0.129441 15 6 0 0.237580 0.786257 1.631127 16 1 0 -0.119333 1.730991 2.042282 17 8 0 -1.259980 -0.762174 -1.918022 18 16 0 -1.761583 0.361145 -1.236248 19 8 0 -2.803120 0.652388 -0.335525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.469370 0.000000 3 C 2.874124 1.487574 0.000000 4 C 1.458167 2.876397 2.469672 0.000000 5 H 4.045145 2.137032 3.486318 4.879067 0.000000 6 H 1.089881 3.471243 3.962571 2.184994 4.766161 7 C 3.675173 1.343597 2.486171 4.219163 1.079584 8 C 4.216835 2.485800 1.343480 3.674843 4.020859 9 H 2.184485 3.963816 3.471243 1.088936 5.937788 10 H 4.875536 3.486143 2.136574 4.042728 5.101016 11 H 4.917765 2.770878 2.141180 4.600526 3.721636 12 H 4.599770 2.140484 2.770186 4.918723 1.799998 13 C 2.437171 2.527225 1.473620 1.346725 4.663802 14 H 3.441570 3.499489 2.188043 2.130172 5.613448 15 C 1.346947 1.473260 2.525895 2.438780 2.703172 16 H 2.129129 2.188631 3.498950 3.441846 2.441420 17 O 4.062133 3.994635 3.728617 3.776632 5.303830 18 S 3.640547 3.656378 3.932035 3.884203 4.564870 19 O 3.588127 4.254682 4.796759 4.179036 4.952778 6 7 8 9 10 6 H 0.000000 7 C 4.573641 0.000000 8 C 5.304461 2.941482 0.000000 9 H 2.459461 5.305714 4.573224 0.000000 10 H 5.935361 4.021597 1.080337 4.763713 0.000000 11 H 6.002102 2.699792 1.080081 5.560729 1.801028 12 H 5.560400 1.079971 2.698591 6.002127 3.721616 13 C 3.393883 3.780658 2.441638 2.134144 2.700826 14 H 4.306656 4.658272 2.637790 2.493712 2.436118 15 C 2.134173 2.442059 3.779388 3.394348 4.662117 16 H 2.491236 2.640236 4.658299 4.305384 5.613047 17 O 4.667420 4.714099 4.303295 4.235323 4.624031 18 S 4.106472 4.235154 4.734679 4.459317 5.319376 19 O 3.677045 4.862751 5.804743 4.603613 6.452840 11 12 13 14 15 11 H 0.000000 12 H 2.081100 0.000000 13 C 3.452243 4.218930 0.000000 14 H 3.717831 4.922523 1.090769 0.000000 15 C 4.219035 3.451970 2.832196 3.922834 0.000000 16 H 4.924510 3.720132 3.922513 5.013110 1.090394 17 O 4.865186 5.086736 3.603577 3.942092 4.151720 18 S 5.161822 4.803917 4.006696 4.653921 3.521251 19 O 6.258736 5.627187 4.705646 5.462969 3.623741 16 17 18 19 16 H 0.000000 17 O 4.816737 0.000000 18 S 3.914361 1.406508 0.000000 19 O 3.744338 2.624225 1.407452 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2674401 0.6824903 0.6662781 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.7264642893 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133666987396E-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 0.000119393 -0.000004002 0.000118424 2 6 0.000077856 0.000014263 0.000096655 3 6 0.000042317 0.000017581 0.000049366 4 6 0.000040163 0.000029250 0.000039599 5 1 0.000009181 -0.000000951 0.000007870 6 1 0.000016498 -0.000002366 0.000010195 7 6 0.000064530 0.000016380 0.000078352 8 6 0.000051842 0.000021621 0.000053962 9 1 0.000001287 0.000005695 0.000000875 10 1 0.000001609 0.000004660 0.000002578 11 1 0.000005254 -0.000002011 0.000009304 12 1 -0.000003292 0.000001260 0.000007000 13 6 0.000001814 0.000023967 0.000002866 14 1 -0.000007811 0.000012015 -0.000001026 15 6 0.000137202 0.000005860 0.000146886 16 1 0.000020252 -0.000007923 0.000013929 17 8 -0.000331442 -0.000057735 -0.000224291 18 16 -0.000337400 -0.000091567 -0.000341897 19 8 0.000090744 0.000014003 -0.000070647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341897 RMS 0.000096228 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 = 0.028867716 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 13.94709 # 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 -0.287739 -0.389828 2.020462 2 6 0 1.337271 0.871563 0.654540 3 6 0 1.856921 -0.410348 0.107228 4 6 0 0.196818 -1.644216 1.456518 5 1 0 1.447253 3.005673 0.670359 6 1 0 -1.096062 -0.447708 2.749186 7 6 0 1.814414 2.069596 0.277326 8 6 0 2.880013 -0.467685 -0.761636 9 1 0 -0.285302 -2.562080 1.789525 10 1 0 3.261177 -1.393086 -1.168407 11 1 0 3.405994 0.401644 -1.127945 12 1 0 2.608628 2.198472 -0.443045 13 6 0 1.201107 -1.650132 0.559289 14 1 0 1.570732 -2.579532 0.124141 15 6 0 0.248315 0.786835 1.643215 16 1 0 -0.104354 1.731050 2.059169 17 8 0 -1.279056 -0.767377 -1.932697 18 16 0 -1.770057 0.358343 -1.247230 19 8 0 -2.801347 0.654616 -0.336535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.469313 0.000000 3 C 2.874100 1.487576 0.000000 4 C 1.458190 2.876273 2.469607 0.000000 5 H 4.045047 2.137001 3.486279 4.878843 0.000000 6 H 1.089851 3.471185 3.962505 2.184985 4.766111 7 C 3.675097 1.343592 2.486133 4.218947 1.079595 8 C 4.216726 2.485798 1.343477 3.674775 4.020899 9 H 2.184495 3.963690 3.471195 1.088948 5.937521 10 H 4.875471 3.486143 2.136576 4.042721 5.101026 11 H 4.917576 2.770865 2.141170 4.600413 3.721765 12 H 4.599685 2.140497 2.770163 4.918477 1.800010 13 C 2.437222 2.527165 1.473607 1.346718 4.663631 14 H 3.441620 3.499412 2.188048 2.130184 5.613210 15 C 1.346924 1.473256 2.525889 2.438754 2.703173 16 H 2.129143 2.188602 3.498893 3.441848 2.441504 17 O 4.093008 4.028037 3.758072 3.799187 5.333345 18 S 3.665357 3.679077 3.947202 3.897319 4.586566 19 O 3.600629 4.261156 4.799013 4.181944 4.959023 6 7 8 9 10 6 H 0.000000 7 C 4.573596 0.000000 8 C 5.304285 2.941553 0.000000 9 H 2.459441 5.305466 4.573197 0.000000 10 H 5.935217 4.021621 1.080332 4.763761 0.000000 11 H 6.001837 2.699995 1.080079 5.560661 1.801018 12 H 5.560336 1.079962 2.698803 6.001837 3.721728 13 C 3.393885 3.780480 2.441670 2.134136 2.700907 14 H 4.306660 4.658029 2.637938 2.493726 2.436378 15 C 2.134155 2.442088 3.779281 3.394317 4.662040 16 H 2.491304 2.640312 4.658092 4.305394 5.612867 17 O 4.696350 4.743644 4.331172 4.250111 4.646435 18 S 4.132231 4.254537 4.747765 4.467130 5.327948 19 O 3.693886 4.866646 5.806731 4.604101 6.452851 11 12 13 14 15 11 H 0.000000 12 H 2.081699 0.000000 13 C 3.452256 4.218713 0.000000 14 H 3.717972 4.922220 1.090762 0.000000 15 C 4.218843 3.451996 2.832229 3.922857 0.000000 16 H 4.924180 3.720192 3.922532 5.013119 1.090382 17 O 4.895296 5.111693 3.624977 3.954211 4.187551 18 S 5.177606 4.817226 4.015632 4.655389 3.551352 19 O 6.262699 5.626958 4.704678 5.457748 3.638314 16 17 18 19 16 H 0.000000 17 O 4.853561 0.000000 18 S 3.948565 1.406482 0.000000 19 O 3.764556 2.624341 1.407374 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2637818 0.6781071 0.6617107 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.3778032598 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.134155744016E-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=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 0.000108562 -0.000003293 0.000104299 2 6 0.000071865 0.000014154 0.000089508 3 6 0.000037795 0.000017320 0.000044612 4 6 0.000031357 0.000031362 0.000031357 5 1 0.000008911 -0.000001122 0.000007288 6 1 0.000015352 -0.000002421 0.000008609 7 6 0.000061653 0.000016938 0.000074276 8 6 0.000048865 0.000021452 0.000050761 9 1 0.000000660 0.000006463 0.000000129 10 1 0.000001431 0.000004879 0.000002479 11 1 0.000004596 -0.000002712 0.000009258 12 1 -0.000003156 0.000001336 0.000007036 13 6 -0.000002431 0.000025280 -0.000002295 14 1 -0.000008148 0.000013002 -0.000000832 15 6 0.000126153 0.000005821 0.000134524 16 1 0.000019385 -0.000008765 0.000012201 17 8 -0.000319158 -0.000047567 -0.000201581 18 16 -0.000290214 -0.000104349 -0.000301810 19 8 0.000086523 0.000012221 -0.000069819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319158 RMS 0.000087605 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 = 0.031816046 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 14.25028 # 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 -0.279006 -0.389011 2.029931 2 6 0 1.343825 0.872920 0.662021 3 6 0 1.860379 -0.408585 0.110836 4 6 0 0.199356 -1.642546 1.458787 5 1 0 1.454844 3.006931 0.679767 6 1 0 -1.084482 -0.447444 2.761713 7 6 0 1.819785 2.071145 0.283947 8 6 0 2.884233 -0.465862 -0.757127 9 1 0 -0.285115 -2.560185 1.789032 10 1 0 3.263300 -1.390945 -1.166562 11 1 0 3.413220 0.403201 -1.119712 12 1 0 2.610584 2.200513 -0.440070 13 6 0 1.201008 -1.648021 0.558621 14 1 0 1.566111 -2.576749 0.118269 15 6 0 0.259080 0.787522 1.655253 16 1 0 -0.089160 1.731167 2.076177 17 8 0 -1.298803 -0.772906 -1.947536 18 16 0 -1.778032 0.355165 -1.257652 19 8 0 -2.799420 0.656901 -0.337745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.469257 0.000000 3 C 2.874069 1.487578 0.000000 4 C 1.458212 2.876146 2.469540 0.000000 5 H 4.044948 2.136971 3.486243 4.878602 0.000000 6 H 1.089822 3.471131 3.962432 2.184977 4.766067 7 C 3.675017 1.343585 2.486096 4.218713 1.079606 8 C 4.216595 2.485795 1.343473 3.674701 4.020959 9 H 2.184505 3.963560 3.471148 1.088960 5.937231 10 H 4.875384 3.486142 2.136578 4.042711 5.101055 11 H 4.917355 2.770849 2.141159 4.600290 3.721931 12 H 4.599594 2.140510 2.770143 4.918209 1.800022 13 C 2.437273 2.527100 1.473595 1.346713 4.663442 14 H 3.441671 3.499328 2.188056 2.130198 5.612945 15 C 1.346904 1.473253 2.525877 2.438728 2.703184 16 H 2.129163 2.188577 3.498828 3.441852 2.441615 17 O 4.124027 4.062267 3.788147 3.821490 5.363997 18 S 3.689048 3.701244 3.961579 3.908958 4.608356 19 O 3.612798 4.267631 4.801063 4.184213 4.965555 6 7 8 9 10 6 H 0.000000 7 C 4.573553 0.000000 8 C 5.304081 2.941648 0.000000 9 H 2.459425 5.305196 4.573169 0.000000 10 H 5.935044 4.021664 1.080327 4.763812 0.000000 11 H 6.001532 2.700247 1.080077 5.560587 1.801009 12 H 5.560270 1.079953 2.699068 6.001517 3.721881 13 C 3.393887 3.780281 2.441708 2.134131 2.700998 14 H 4.306667 4.657760 2.638107 2.493744 2.436673 15 C 2.134141 2.442123 3.779151 3.394287 4.661941 16 H 2.491380 2.640405 4.657855 4.305409 5.612658 17 O 4.725345 4.774279 4.359947 4.264255 4.669548 18 S 4.156980 4.273804 4.760392 4.473293 5.335938 19 O 3.710422 4.870692 5.808647 4.603754 6.452688 11 12 13 14 15 11 H 0.000000 12 H 2.082419 0.000000 13 C 3.452274 4.218471 0.000000 14 H 3.718134 4.921880 1.090755 0.000000 15 C 4.218618 3.452027 2.832261 3.922878 0.000000 16 H 4.923806 3.720268 3.922553 5.013129 1.090373 17 O 4.926630 5.137799 3.646327 3.965997 4.223982 18 S 5.193307 4.830497 4.023218 4.655381 3.580751 19 O 6.266796 5.626841 4.703143 5.451816 3.652879 16 17 18 19 16 H 0.000000 17 O 4.891205 0.000000 18 S 3.982472 1.406466 0.000000 19 O 3.785047 2.624428 1.407304 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2603831 0.6738072 0.6572324 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.0365333745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_irc_pm6.chk" B after Tr= 0.000434 0.000138 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.134603497305E-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=5.41D-03 Max=9.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.78D-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 0.000098198 -0.000002606 0.000090652 2 6 0.000066277 0.000013789 0.000082589 3 6 0.000033769 0.000016827 0.000040184 4 6 0.000023429 0.000033122 0.000024024 5 1 0.000008646 -0.000001311 0.000006736 6 1 0.000014158 -0.000002463 0.000007128 7 6 0.000059042 0.000017312 0.000070438 8 6 0.000046029 0.000021172 0.000047614 9 1 0.000000167 0.000007234 -0.000000535 10 1 0.000001280 0.000005086 0.000002387 11 1 0.000003890 -0.000003449 0.000009195 12 1 -0.000002902 0.000001414 0.000007012 13 6 -0.000005559 0.000026417 -0.000006759 14 1 -0.000008312 0.000013887 -0.000000595 15 6 0.000115195 0.000005448 0.000122557 16 1 0.000018447 -0.000009586 0.000010514 17 8 -0.000307235 -0.000035730 -0.000178080 18 16 -0.000246173 -0.000117160 -0.000266750 19 8 0.000081652 0.000010596 -0.000068310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307235 RMS 0.000079798 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 = 0.035708346 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 = 14.55346 # 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 -14.55346 2 -0.01986 -14.25028 3 -0.01981 -13.94709 4 -0.01975 -13.64389 5 -0.01970 -13.34069 6 -0.01963 -13.03749 7 -0.01957 -12.73429 8 -0.01949 -12.43108 9 -0.01942 -12.12787 10 -0.01933 -11.82467 11 -0.01924 -11.52146 12 -0.01915 -11.21826 13 -0.01905 -10.91505 14 -0.01894 -10.61185 15 -0.01883 -10.30865 16 -0.01871 -10.00545 17 -0.01858 -9.70225 18 -0.01844 -9.39905 19 -0.01829 -9.09585 20 -0.01812 -8.79264 21 -0.01795 -8.48943 22 -0.01775 -8.18621 23 -0.01755 -7.88299 24 -0.01732 -7.57978 25 -0.01707 -7.27656 26 -0.01680 -6.97335 27 -0.01650 -6.67015 28 -0.01618 -6.36695 29 -0.01582 -6.06375 30 -0.01544 -5.76056 31 -0.01501 -5.45737 32 -0.01455 -5.15418 33 -0.01405 -4.85099 34 -0.01349 -4.54779 35 -0.01289 -4.24459 36 -0.01222 -3.94138 37 -0.01150 -3.63817 38 -0.01071 -3.33495 39 -0.00985 -3.03173 40 -0.00891 -2.72850 41 -0.00791 -2.42529 42 -0.00683 -2.12207 43 -0.00569 -1.81887 44 -0.00451 -1.51568 45 -0.00330 -1.21251 46 -0.00214 -0.90935 47 -0.00109 -0.60621 48 -0.00031 -0.30311 49 0.00000 0.00000 50 -0.00040 0.30317 51 -0.00176 0.60632 52 -0.00421 0.90951 53 -0.00771 1.21270 54 -0.01202 1.51590 55 -0.01677 1.81907 56 -0.02155 2.12218 57 -0.02595 2.42512 58 -0.02968 2.72768 59 -0.03264 3.02979 60 -0.03489 3.33180 61 -0.03654 3.63354 62 -0.03770 3.93472 63 -0.03853 4.23634 64 -0.03914 4.53839 65 -0.03957 4.84025 66 -0.03989 5.14192 67 -0.04011 5.44379 68 -0.04028 5.74609 69 -0.04040 6.04878 70 -0.04048 6.35138 71 -0.04052 6.65028 -------------------------------------------------------------------------- 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 -0.279006 -0.389011 2.029931 2 6 0 1.343825 0.872920 0.662021 3 6 0 1.860379 -0.408585 0.110836 4 6 0 0.199356 -1.642546 1.458787 5 1 0 1.454844 3.006931 0.679767 6 1 0 -1.084482 -0.447444 2.761713 7 6 0 1.819785 2.071145 0.283947 8 6 0 2.884233 -0.465862 -0.757127 9 1 0 -0.285115 -2.560185 1.789032 10 1 0 3.263300 -1.390945 -1.166562 11 1 0 3.413220 0.403201 -1.119712 12 1 0 2.610584 2.200513 -0.440070 13 6 0 1.201008 -1.648021 0.558621 14 1 0 1.566111 -2.576749 0.118269 15 6 0 0.259080 0.787522 1.655253 16 1 0 -0.089160 1.731167 2.076177 17 8 0 -1.298803 -0.772906 -1.947536 18 16 0 -1.778032 0.355165 -1.257652 19 8 0 -2.799420 0.656901 -0.337745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.469257 0.000000 3 C 2.874069 1.487578 0.000000 4 C 1.458212 2.876146 2.469540 0.000000 5 H 4.044948 2.136971 3.486243 4.878602 0.000000 6 H 1.089822 3.471131 3.962432 2.184977 4.766067 7 C 3.675017 1.343585 2.486096 4.218713 1.079606 8 C 4.216595 2.485795 1.343473 3.674701 4.020959 9 H 2.184505 3.963560 3.471148 1.088960 5.937231 10 H 4.875384 3.486142 2.136578 4.042711 5.101055 11 H 4.917355 2.770849 2.141159 4.600290 3.721931 12 H 4.599594 2.140510 2.770143 4.918209 1.800022 13 C 2.437273 2.527100 1.473595 1.346713 4.663442 14 H 3.441671 3.499328 2.188056 2.130198 5.612945 15 C 1.346904 1.473253 2.525877 2.438728 2.703184 16 H 2.129163 2.188577 3.498828 3.441852 2.441615 17 O 4.124027 4.062267 3.788147 3.821490 5.363997 18 S 3.689048 3.701244 3.961579 3.908958 4.608356 19 O 3.612798 4.267631 4.801063 4.184213 4.965555 6 7 8 9 10 6 H 0.000000 7 C 4.573553 0.000000 8 C 5.304081 2.941648 0.000000 9 H 2.459425 5.305196 4.573169 0.000000 10 H 5.935044 4.021664 1.080327 4.763812 0.000000 11 H 6.001532 2.700247 1.080077 5.560587 1.801009 12 H 5.560270 1.079953 2.699068 6.001517 3.721881 13 C 3.393887 3.780281 2.441708 2.134131 2.700998 14 H 4.306667 4.657760 2.638107 2.493744 2.436673 15 C 2.134141 2.442123 3.779151 3.394287 4.661941 16 H 2.491380 2.640405 4.657855 4.305409 5.612658 17 O 4.725345 4.774279 4.359947 4.264255 4.669548 18 S 4.156980 4.273804 4.760392 4.473293 5.335938 19 O 3.710422 4.870692 5.808647 4.603754 6.452688 11 12 13 14 15 11 H 0.000000 12 H 2.082419 0.000000 13 C 3.452274 4.218471 0.000000 14 H 3.718134 4.921880 1.090755 0.000000 15 C 4.218618 3.452027 2.832261 3.922878 0.000000 16 H 4.923806 3.720268 3.922553 5.013129 1.090373 17 O 4.926630 5.137799 3.646327 3.965997 4.223982 18 S 5.193307 4.830497 4.023218 4.655381 3.580751 19 O 6.266796 5.626841 4.703143 5.451816 3.652879 16 17 18 19 16 H 0.000000 17 O 4.891205 0.000000 18 S 3.982472 1.406466 0.000000 19 O 3.785047 2.624428 1.407304 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2603831 0.6738072 0.6572324 ********************************************************************** 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 -- -0.02936 -0.01483 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 4.122178 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.939058 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.954159 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.157362 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.842379 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849236 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 C 4.374970 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.349393 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848654 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.841783 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.843015 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840904 13 C 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.150292 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.846345 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.195163 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.844237 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.568623 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.855457 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.576791 Mulliken charges: 1 1 C -0.122178 2 C 0.060942 3 C 0.045841 4 C -0.157362 5 H 0.157621 6 H 0.150764 7 C -0.374970 8 C -0.349393 9 H 0.151346 10 H 0.158217 11 H 0.156985 12 H 0.159096 13 C -0.150292 14 H 0.153655 15 C -0.195163 16 H 0.155763 17 O -0.568623 18 S 1.144543 19 O -0.576791 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028586 2 C 0.060942 3 C 0.045841 4 C -0.006016 7 C -0.058253 8 C -0.034191 13 C 0.003362 15 C -0.039400 17 O -0.568623 18 S 1.144543 19 O -0.576791 APT charges: 1 1 C -0.122178 2 C 0.060942 3 C 0.045841 4 C -0.157362 5 H 0.157621 6 H 0.150764 7 C -0.374970 8 C -0.349393 9 H 0.151346 10 H 0.158217 11 H 0.156985 12 H 0.159096 13 C -0.150292 14 H 0.153655 15 C -0.195163 16 H 0.155763 17 O -0.568623 18 S 1.144543 19 O -0.576791 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.028586 2 C 0.060942 3 C 0.045841 4 C -0.006016 7 C -0.058253 8 C -0.034191 13 C 0.003362 15 C -0.039400 17 O -0.568623 18 S 1.144543 19 O -0.576791 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0532 Y= 0.8404 Z= -0.3473 Tot= 1.3915 N-N= 3.270365333745D+02 E-N=-5.827050999827D+02 KE=-3.416340472117D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.860 -4.350 93.132 -49.889 11.139 61.112 This type of calculation cannot be archived. THE THINKER DIES, BUT HIS THOUGHTS ARE BEYOND THE REACH OF DESTRUCTION. MEN ARE MORTAL; BUT IDEAS ARE IMMORTAL. -- WALTER LIPPMANN Job cpu time: 0 days 0 hours 3 minutes 46.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 17 14:38:42 2017.