Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8768. 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 07-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Ex tension\IRC Non aromatic Xylylene Exo.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=400,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=400,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=400,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=400,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.21797 -1.28227 1.58585 C 0.3932 -2.05587 0.57779 C 0.90295 -1.3923 -0.53571 C 1.41961 -0.00482 -0.39012 C 0.77672 0.80012 0.68219 C -0.2701 0.09796 1.45665 H -0.74857 -1.7827 2.39645 H 0.32878 -3.13814 0.60121 H 1.19482 -1.94219 -1.43253 H -0.82052 0.70022 2.18011 C 1.1185 2.06752 0.95818 H 1.88201 2.61196 0.42323 C 2.40497 0.44475 -1.17911 H 2.86021 -0.14659 -1.96067 H 0.64925 2.6523 1.73556 H 2.82509 1.43823 -1.09992 S -1.61975 0.12375 -0.43754 O -1.88258 1.51204 -0.63228 O -0.79521 -0.81501 -1.21486 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 = 400 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 -0.217967 -1.282273 1.585852 2 6 0 0.393198 -2.055867 0.577790 3 6 0 0.902954 -1.392300 -0.535714 4 6 0 1.419606 -0.004820 -0.390123 5 6 0 0.776718 0.800123 0.682187 6 6 0 -0.270104 0.097962 1.456650 7 1 0 -0.748565 -1.782699 2.396445 8 1 0 0.328778 -3.138138 0.601206 9 1 0 1.194818 -1.942188 -1.432530 10 1 0 -0.820516 0.700224 2.180110 11 6 0 1.118496 2.067524 0.958182 12 1 0 1.882011 2.611960 0.423229 13 6 0 2.404972 0.444750 -1.179112 14 1 0 2.860213 -0.146585 -1.960665 15 1 0 0.649248 2.652299 1.735561 16 1 0 2.825085 1.438233 -1.099924 17 16 0 -1.619748 0.123753 -0.437538 18 8 0 -1.882582 1.512042 -0.632279 19 8 0 -0.795211 -0.815010 -1.214856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410021 0.000000 3 C 2.402002 1.392862 0.000000 4 C 2.866707 2.489410 1.487692 0.000000 5 C 2.478383 2.883516 2.511162 1.486972 0.000000 6 C 1.387249 2.418955 2.750720 2.505245 1.479412 7 H 1.090423 2.164659 3.387843 3.953072 3.454872 8 H 2.170874 1.084439 2.161068 3.462704 3.964481 9 H 3.397364 2.167234 1.091714 2.211456 3.488138 10 H 2.155575 3.411242 3.837278 3.481570 2.192010 11 C 3.660771 4.203940 3.774727 2.490623 1.341376 12 H 4.574566 4.901945 4.232283 2.779010 2.138103 13 C 4.184190 3.658828 2.458612 1.339986 2.498386 14 H 4.831435 4.021850 2.722711 2.135895 3.495980 15 H 4.031790 4.855185 4.645626 3.488877 2.134573 16 H 4.886176 4.575755 3.467685 2.135788 2.789070 17 S 2.834785 3.135855 2.944840 3.042442 2.730258 18 O 3.936908 4.401524 4.025387 3.641971 3.050660 19 O 2.897501 2.483067 1.917880 2.498401 2.945910 6 7 8 9 10 6 C 0.000000 7 H 2.156160 0.000000 8 H 3.400410 2.494146 0.000000 9 H 3.828259 4.296885 2.513246 0.000000 10 H 1.090444 2.493368 4.306604 4.908674 0.000000 11 C 2.460865 4.514281 5.277310 4.668953 2.668780 12 H 3.466950 5.488765 5.958845 4.965515 3.747668 13 C 3.771410 5.262217 4.507460 2.688153 4.664055 14 H 4.640768 5.889359 4.681959 2.505326 5.604540 15 H 2.729036 4.696792 5.909198 5.607473 2.483632 16 H 4.232327 5.947266 5.483481 3.767711 4.959202 17 S 2.325973 3.524908 3.938994 3.630414 2.796993 18 O 2.993882 4.616761 5.294882 4.694944 3.113931 19 O 2.871620 3.738996 3.155686 2.297418 3.717845 11 12 13 14 15 11 C 0.000000 12 H 1.079602 0.000000 13 C 2.975977 2.745503 0.000000 14 H 4.056541 3.774838 1.080623 0.000000 15 H 1.080034 1.800985 4.056003 5.136556 0.000000 16 H 2.746680 2.141733 1.081561 1.803817 3.774679 17 S 3.636518 4.381143 4.105039 4.739520 4.032896 18 O 3.441598 4.061536 4.452107 5.197091 3.649249 19 O 4.085752 4.647038 3.439396 3.790138 4.776364 16 17 18 19 16 H 0.000000 17 S 4.682217 0.000000 18 O 4.731413 1.426307 0.000000 19 O 4.265777 1.471516 2.633808 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2953848 1.1016419 0.9365496 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5553905403 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.953541245264E-02 A.U. after 22 cycles NFock= 21 Conv=0.33D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=9.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.45D-04 Max=4.75D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=1.13D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.30D-05 Max=2.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.40D-06 Max=9.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.55D-06 Max=3.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.70D-07 Max=6.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=1.72D-07 Max=1.73D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=2.81D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=6.11D-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 -- -1.16841 -1.10720 -1.07131 -1.01436 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77213 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58672 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45401 -0.44349 -0.43332 -0.42618 Alpha occ. eigenvalues -- -0.40268 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02839 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13393 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19593 0.20803 Alpha virt. eigenvalues -- 0.20986 0.21169 0.21469 0.21973 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23894 0.27505 0.28504 Alpha virt. eigenvalues -- 0.29044 0.29772 0.32660 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005674 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.339789 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.877263 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.021879 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.930398 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.345788 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.863390 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.833273 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856825 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.832229 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.358032 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841049 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 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 4.319841 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843402 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838984 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838875 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.830060 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.612421 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 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.610826 Mulliken charges: 1 1 C -0.005674 2 C -0.339789 3 C 0.122737 4 C -0.021879 5 C 0.069602 6 C -0.345788 7 H 0.136610 8 H 0.166727 9 H 0.143175 10 H 0.167771 11 C -0.358032 12 H 0.158951 13 C -0.319841 14 H 0.156598 15 H 0.161016 16 H 0.161125 17 S 1.169940 18 O -0.612421 19 O -0.610826 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130935 2 C -0.173063 3 C 0.265912 4 C -0.021879 5 C 0.069602 6 C -0.178017 11 C -0.038065 13 C -0.002118 17 S 1.169940 18 O -0.612421 19 O -0.610826 APT charges: 1 1 C -0.005674 2 C -0.339789 3 C 0.122737 4 C -0.021879 5 C 0.069602 6 C -0.345788 7 H 0.136610 8 H 0.166727 9 H 0.143175 10 H 0.167771 11 C -0.358032 12 H 0.158951 13 C -0.319841 14 H 0.156598 15 H 0.161016 16 H 0.161125 17 S 1.169940 18 O -0.612421 19 O -0.610826 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.130935 2 C -0.173063 3 C 0.265912 4 C -0.021879 5 C 0.069602 6 C -0.178017 11 C -0.038065 13 C -0.002118 17 S 1.169940 18 O -0.612421 19 O -0.610826 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6152 Y= -1.0779 Z= 1.4845 Tot= 1.9350 N-N= 3.495553905403D+02 E-N=-6.274444690726D+02 KE=-3.453930531035D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.717 -17.877 123.317 -17.774 5.520 75.237 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004703 -0.000011512 -0.000003258 2 6 -0.000004941 0.000002364 0.000011142 3 6 0.000007543 0.000003409 -0.000007268 4 6 -0.000003298 0.000000884 -0.000005902 5 6 -0.000002479 0.000002540 -0.000002809 6 6 0.000000162 -0.000002228 0.000001256 7 1 0.000000847 0.000000001 0.000000357 8 1 0.000000353 -0.000000089 0.000000612 9 1 0.000001418 -0.000001824 0.000000138 10 1 0.000001586 0.000000148 0.000001222 11 6 0.000000094 -0.000001272 -0.000002267 12 1 -0.000000542 -0.000000188 -0.000000230 13 6 0.000003068 -0.000001829 0.000005261 14 1 -0.000000019 -0.000000132 -0.000000295 15 1 -0.000000225 0.000000199 0.000000233 16 1 0.000000025 0.000000305 0.000000315 17 16 -0.000019386 0.000009371 -0.000000661 18 8 0.000002853 0.000004779 -0.000000582 19 8 0.000008237 -0.000004927 0.000002736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019386 RMS 0.000004527 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3052 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 -0.168975 -1.283530 1.599938 2 6 0 0.437317 -2.052442 0.597950 3 6 0 0.926985 -1.380022 -0.532018 4 6 0 1.466424 -0.000518 -0.374623 5 6 0 0.824084 0.803434 0.698631 6 6 0 -0.235032 0.103054 1.458059 7 1 0 -0.689104 -1.777061 2.421626 8 1 0 0.391498 -3.135368 0.621716 9 1 0 1.226548 -1.935616 -1.423516 10 1 0 -0.778283 0.701731 2.189829 11 6 0 1.167028 2.070062 0.975771 12 1 0 1.932584 2.613672 0.443235 13 6 0 2.453808 0.446062 -1.162029 14 1 0 2.906395 -0.144483 -1.945740 15 1 0 0.696406 2.655039 1.752069 16 1 0 2.878969 1.437364 -1.078533 17 16 0 -1.568173 0.125175 -0.414213 18 8 0 -1.832345 1.513947 -0.615994 19 8 0 -0.728091 -0.819590 -1.190889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400998 0.000000 3 C 2.399099 1.403122 0.000000 4 C 2.866974 2.493060 1.489563 0.000000 5 C 2.480714 2.883704 2.508498 1.486880 0.000000 6 C 1.395388 2.416196 2.740475 2.502878 1.479524 7 H 1.090540 2.161123 3.390191 3.952393 3.452159 8 H 2.168029 1.084156 2.167739 3.460555 3.963232 9 H 3.393225 2.173214 1.092333 2.214119 3.488249 10 H 2.158816 3.405470 3.827543 3.479694 2.191254 11 C 3.663477 4.203601 3.772814 2.490081 1.341180 12 H 4.576319 4.902283 4.232249 2.778522 2.137981 13 C 4.183174 3.661459 2.462252 1.339541 2.499154 14 H 4.829821 4.025794 2.728229 2.136037 3.496751 15 H 4.035387 4.853812 4.642406 3.488227 2.134121 16 H 4.885431 4.577226 3.470818 2.135012 2.789755 17 S 2.828252 3.128654 2.916387 3.037457 2.724216 18 O 3.937389 4.398199 3.999501 3.637821 3.047899 19 O 2.883846 2.465369 1.867478 2.480537 2.934918 6 7 8 9 10 6 C 0.000000 7 H 2.160896 0.000000 8 H 3.402849 2.500474 0.000000 9 H 3.820454 4.298835 2.513900 0.000000 10 H 1.090423 2.491202 4.307051 4.902163 0.000000 11 C 2.463228 4.509553 5.274780 4.669644 2.670300 12 H 3.468664 5.483230 5.954684 4.967823 3.748988 13 C 3.769931 5.259539 4.501279 2.692012 4.663339 14 H 4.638501 5.887853 4.675675 2.510530 5.603201 15 H 2.732516 4.691636 5.907578 5.607094 2.486313 16 H 4.232220 5.942624 5.476152 3.771803 4.959722 17 S 2.298512 3.526080 3.942664 3.616078 2.781614 18 O 2.973840 4.622214 5.300333 4.680641 3.105380 19 O 2.848035 3.737450 3.146720 2.262796 3.707585 11 12 13 14 15 11 C 0.000000 12 H 1.079436 0.000000 13 C 2.977141 2.747195 0.000000 14 H 4.057688 3.776629 1.080639 0.000000 15 H 1.079964 1.800804 4.057094 5.137623 0.000000 16 H 2.747947 2.143624 1.081856 1.804173 3.776059 17 S 3.632626 4.379856 4.103478 4.737094 4.027569 18 O 3.440817 4.062764 4.450803 5.193677 3.647519 19 O 4.078723 4.640780 3.424499 3.772938 4.771084 16 17 18 19 16 H 0.000000 17 S 4.684041 0.000000 18 O 4.734585 1.428002 0.000000 19 O 4.256448 1.483760 2.644858 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2977483 1.1073596 0.9395706 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8883193523 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Exo.chk" B after Tr= 0.090634 0.004499 0.031530 Rot= 1.000000 0.000007 -0.000038 -0.000015 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) = 0.907904995944E-02 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=9.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=4.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.03D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.28D-05 Max=2.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.11D-06 Max=9.51D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.59D-06 Max=3.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.91D-07 Max=6.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.83D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.09D-08 Max=2.46D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=6.87D-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 0.000261849 -0.001372756 -0.000540640 2 6 -0.001050310 0.000018931 0.001277610 3 6 -0.005347744 0.002579352 -0.003270794 4 6 -0.000022299 0.000350204 -0.000218393 5 6 -0.000023182 0.000193074 0.000051108 6 6 -0.002866708 0.001038528 -0.003504162 7 1 0.000280283 0.000107992 0.000123692 8 1 0.000317500 0.000080763 0.000072496 9 1 -0.000169278 0.000030419 -0.000100031 10 1 -0.000057758 -0.000025465 -0.000091319 11 6 0.000116286 0.000008499 0.000179436 12 1 0.000037867 -0.000007325 0.000047658 13 6 0.000154046 -0.000217431 0.000122256 14 1 -0.000028285 -0.000001994 -0.000020083 15 1 -0.000011481 0.000006567 0.000000212 16 1 0.000086100 -0.000064487 0.000067790 17 16 0.001608525 -0.000032304 0.004306636 18 8 0.000643719 -0.000022259 -0.000080928 19 8 0.006070873 -0.002670309 0.001577455 ------------------------------------------------------------------- Cartesian Forces: Max 0.006070873 RMS 0.001573754 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 = 0.000006231 at pt 44 Maximum DWI gradient std dev = 0.035638340 at pt 38 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 0.30507 # 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 -0.167888 -1.288135 1.597577 2 6 0 0.433239 -2.051768 0.602402 3 6 0 0.903222 -1.369536 -0.545258 4 6 0 1.466196 0.001145 -0.375260 5 6 0 0.824209 0.804139 0.698884 6 6 0 -0.247488 0.106268 1.442787 7 1 0 -0.676540 -1.773360 2.431127 8 1 0 0.407851 -3.134954 0.625824 9 1 0 1.215230 -1.932783 -1.428763 10 1 0 -0.781648 0.700611 2.184761 11 6 0 1.167616 2.070286 0.976474 12 1 0 1.934463 2.613424 0.445641 13 6 0 2.454676 0.445269 -1.161701 14 1 0 2.905047 -0.144529 -1.947269 15 1 0 0.695744 2.655442 1.751796 16 1 0 2.883726 1.434897 -1.074901 17 16 0 -1.565343 0.124744 -0.407376 18 8 0 -1.830304 1.514142 -0.616288 19 8 0 -0.708576 -0.827822 -1.185397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390994 0.000000 3 C 2.397008 1.415432 0.000000 4 C 2.867850 2.497453 1.491511 0.000000 5 C 2.483851 2.884159 2.505792 1.486854 0.000000 6 C 1.405225 2.413868 2.730285 2.500612 1.479510 7 H 1.090402 2.157164 3.393758 3.951708 3.449118 8 H 2.164838 1.083737 2.175667 3.457945 3.961711 9 H 3.389295 2.179747 1.093242 2.216513 3.488628 10 H 2.162544 3.399324 3.818023 3.477897 2.190280 11 C 3.667197 4.203637 3.770669 2.489514 1.340937 12 H 4.579193 4.903292 4.231939 2.777977 2.137828 13 C 4.182840 3.665168 2.465872 1.338965 2.499798 14 H 4.828737 4.030907 2.733784 2.136053 3.497425 15 H 4.039980 4.852611 4.638960 3.487586 2.133646 16 H 4.885631 4.579854 3.473868 2.134135 2.790301 17 S 2.822932 3.122689 2.888892 3.034228 2.719439 18 O 3.939236 4.395969 3.974017 3.635130 3.046345 19 O 2.872138 2.449083 1.816900 2.464375 2.926302 6 7 8 9 10 6 C 0.000000 7 H 2.166542 0.000000 8 H 3.406233 2.507781 0.000000 9 H 3.813538 4.301507 2.513644 0.000000 10 H 1.090457 2.488429 4.307755 4.896922 0.000000 11 C 2.465224 4.504502 5.272070 4.670331 2.671253 12 H 3.470021 5.477534 5.950367 4.969777 3.749754 13 C 3.768285 5.256924 4.494745 2.694936 4.662382 14 H 4.636147 5.886527 4.668986 2.514394 5.601754 15 H 2.735591 4.686037 5.905877 5.606926 2.488274 16 H 4.231844 5.938067 5.468634 3.774965 4.959792 17 S 2.271604 3.528438 3.947991 3.606693 2.768570 18 O 2.954184 4.628778 5.307191 4.670834 3.099579 19 O 2.827097 3.738224 3.138437 2.231859 3.701272 11 12 13 14 15 11 C 0.000000 12 H 1.079277 0.000000 13 C 2.978086 2.748648 0.000000 14 H 4.058614 3.778142 1.080654 0.000000 15 H 1.079904 1.800620 4.057976 5.138476 0.000000 16 H 2.748980 2.145244 1.082119 1.804458 3.777196 17 S 3.628945 4.378335 4.102718 4.735838 4.022309 18 O 3.440015 4.063199 4.449833 5.190977 3.645724 19 O 4.073428 4.635528 3.409910 3.755743 4.767845 16 17 18 19 16 H 0.000000 17 S 4.685755 0.000000 18 O 4.736948 1.429782 0.000000 19 O 4.246968 1.498915 2.658375 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2994804 1.1124328 0.9420917 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1660553241 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Exo.chk" B after Tr= 0.000200 0.000029 0.000091 Rot= 1.000000 0.000020 -0.000043 -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) = 0.754876348856E-02 A.U. after 16 cycles NFock= 15 Conv=0.47D-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=1.39D-02 Max=1.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.52D-04 Max=4.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.85D-05 Max=1.19D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.10D-05 Max=2.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.76D-06 Max=8.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.46D-06 Max=2.52D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.22D-07 Max=5.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.73D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.23D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=7.02D-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 0.000409722 -0.002487156 -0.000958935 2 6 -0.002048924 0.000092600 0.002279293 3 6 -0.012112982 0.005483798 -0.006912225 4 6 -0.000028982 0.000799501 -0.000348971 5 6 0.000116990 0.000388382 0.000134406 6 6 -0.006395905 0.001870945 -0.007838130 7 1 0.000599805 0.000212812 0.000353327 8 1 0.000725847 0.000101278 0.000169507 9 1 -0.000438360 0.000118222 -0.000187957 10 1 -0.000146696 -0.000057712 -0.000226951 11 6 0.000274411 0.000076081 0.000376848 12 1 0.000087546 -0.000009714 0.000098023 13 6 0.000401653 -0.000409633 0.000203653 14 1 -0.000064448 0.000000600 -0.000057504 15 1 -0.000031375 0.000022389 -0.000008853 16 1 0.000197442 -0.000120256 0.000147637 17 16 0.003597753 -0.000308982 0.009623450 18 8 0.001400006 0.000121756 -0.000196129 19 8 0.013456496 -0.005894912 0.003349512 ------------------------------------------------------------------- Cartesian Forces: Max 0.013456496 RMS 0.003466274 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 = 0.000004251 at pt 70 Maximum DWI gradient std dev = 0.011251606 at pt 14 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 = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 0.61012 # 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 -0.166996 -1.292814 1.595563 2 6 0 0.429261 -2.051336 0.606848 3 6 0 0.879618 -1.358966 -0.558503 4 6 0 1.466193 0.002699 -0.375783 5 6 0 0.824553 0.804817 0.699191 6 6 0 -0.259895 0.109675 1.427516 7 1 0 -0.663448 -1.769276 2.441028 8 1 0 0.424874 -3.134386 0.629890 9 1 0 1.205454 -1.930191 -1.433192 10 1 0 -0.784938 0.699545 2.179735 11 6 0 1.168177 2.070505 0.977181 12 1 0 1.936299 2.613204 0.447927 13 6 0 2.455511 0.444526 -1.161366 14 1 0 2.903660 -0.144547 -1.948756 15 1 0 0.695020 2.655923 1.751468 16 1 0 2.888275 1.432514 -1.071567 17 16 0 -1.562788 0.124484 -0.400310 18 8 0 -1.828298 1.514492 -0.616590 19 8 0 -0.689004 -0.836487 -1.180794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381461 0.000000 3 C 2.395783 1.428370 0.000000 4 C 2.869123 2.501969 1.493850 0.000000 5 C 2.487310 2.884856 2.503355 1.486831 0.000000 6 C 1.415572 2.412135 2.720232 2.498542 1.479766 7 H 1.090088 2.153551 3.398027 3.950910 3.445882 8 H 2.161995 1.083304 2.184304 3.454999 3.960034 9 H 3.385739 2.186074 1.094326 2.218594 3.488899 10 H 2.166242 3.393464 3.808695 3.476184 2.189419 11 C 3.671103 4.203892 3.768668 2.489005 1.340642 12 H 4.582346 4.904523 4.231738 2.777451 2.137609 13 C 4.182888 3.669005 2.469710 1.338321 2.500301 14 H 4.828006 4.036038 2.739409 2.135939 3.497942 15 H 4.044737 4.851708 4.635663 3.487048 2.133227 16 H 4.886274 4.582689 3.477111 2.133261 2.790794 17 S 2.817885 3.117181 2.861991 3.031527 2.714988 18 O 3.941385 4.394144 3.948790 3.632792 3.045084 19 O 2.861622 2.433524 1.766580 2.448908 2.918746 6 7 8 9 10 6 C 0.000000 7 H 2.172675 0.000000 8 H 3.410138 2.515589 0.000000 9 H 3.806830 4.304448 2.513106 0.000000 10 H 1.090619 2.485581 4.308676 4.891873 0.000000 11 C 2.467194 4.499068 5.269155 4.670852 2.672139 12 H 3.471386 5.471495 5.945780 4.971437 3.750517 13 C 3.766678 5.254148 4.487839 2.697371 4.661384 14 H 4.633780 5.885083 4.661859 2.517584 5.600239 15 H 2.738647 4.680098 5.904116 5.606697 2.490201 16 H 4.231582 5.933339 5.460757 3.777624 4.959909 17 S 2.244704 3.531054 3.953776 3.598847 2.755427 18 O 2.934581 4.635627 5.314373 4.662224 3.093892 19 O 2.807603 3.740099 3.130437 2.202014 3.696180 11 12 13 14 15 11 C 0.000000 12 H 1.079186 0.000000 13 C 2.978996 2.750013 0.000000 14 H 4.059490 3.779560 1.080661 0.000000 15 H 1.079867 1.800505 4.058843 5.139298 0.000000 16 H 2.750115 2.146893 1.082344 1.804666 3.778442 17 S 3.625280 4.376853 4.102239 4.734894 4.016968 18 O 3.439203 4.063564 4.448890 5.188304 3.643857 19 O 4.068978 4.630909 3.395490 3.738420 4.765565 16 17 18 19 16 H 0.000000 17 S 4.687589 0.000000 18 O 4.739175 1.431571 0.000000 19 O 4.237596 1.515294 2.672718 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3009795 1.1172021 0.9444046 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.4235613887 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Exo.chk" B after Tr= 0.000227 0.000034 0.000099 Rot= 1.000000 0.000025 -0.000044 -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) = 0.484139994109E-02 A.U. after 16 cycles NFock= 15 Conv=0.48D-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=1.38D-02 Max=9.64D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.96D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=5.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.79D-05 Max=1.06D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.78D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.93D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.21D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=6.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.22D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.89D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.20D-09 Max=6.44D-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 0.000444783 -0.003515862 -0.001211699 2 6 -0.002944199 0.000106153 0.003177467 3 6 -0.018840591 0.008391972 -0.010464584 4 6 0.000054290 0.001202164 -0.000430068 5 6 0.000354392 0.000572394 0.000214011 6 6 -0.009973762 0.002687734 -0.012252506 7 1 0.000947847 0.000336670 0.000618316 8 1 0.001178763 0.000126262 0.000264688 9 1 -0.000614431 0.000181114 -0.000244889 10 1 -0.000238456 -0.000080044 -0.000359888 11 6 0.000426139 0.000140411 0.000594276 12 1 0.000137068 -0.000014363 0.000150340 13 6 0.000664521 -0.000590031 0.000301138 14 1 -0.000102573 0.000003465 -0.000094008 15 1 -0.000055111 0.000041352 -0.000020528 16 1 0.000304212 -0.000178610 0.000218454 17 16 0.005228915 -0.000403521 0.015450406 18 8 0.002179062 0.000395410 -0.000345580 19 8 0.020849130 -0.009402670 0.004434653 ------------------------------------------------------------------- Cartesian Forces: Max 0.020849130 RMS 0.005373541 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 = 0.000004328 at pt 26 Maximum DWI gradient std dev = 0.006972087 at pt 25 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 0.91520 # 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 -0.166374 -1.297218 1.593944 2 6 0 0.425555 -2.051050 0.610934 3 6 0 0.856083 -1.348457 -0.571558 4 6 0 1.466291 0.004185 -0.376263 5 6 0 0.825049 0.805503 0.699448 6 6 0 -0.272438 0.113040 1.412088 7 1 0 -0.649634 -1.764675 2.451398 8 1 0 0.442780 -3.133537 0.633909 9 1 0 1.196852 -1.927673 -1.436905 10 1 0 -0.788626 0.698574 2.174286 11 6 0 1.168719 2.070701 0.977947 12 1 0 1.938283 2.612909 0.450302 13 6 0 2.456366 0.443784 -1.160989 14 1 0 2.902148 -0.144555 -1.950258 15 1 0 0.694166 2.656518 1.751064 16 1 0 2.892894 1.430031 -1.068322 17 16 0 -1.560394 0.124298 -0.392907 18 8 0 -1.826222 1.514936 -0.616942 19 8 0 -0.669468 -0.845402 -1.176976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372935 0.000000 3 C 2.395296 1.441277 0.000000 4 C 2.870708 2.506329 1.496708 0.000000 5 C 2.490879 2.885711 2.501192 1.486761 0.000000 6 C 1.425885 2.410877 2.710052 2.496643 1.480485 7 H 1.089626 2.150663 3.402746 3.949896 3.442359 8 H 2.159816 1.082868 2.193281 3.451568 3.958088 9 H 3.382588 2.191750 1.095646 2.220278 3.488910 10 H 2.169604 3.388029 3.799351 3.474497 2.188728 11 C 3.674888 4.204262 3.766875 2.488558 1.340297 12 H 4.585476 4.905778 4.231758 2.776945 2.137307 13 C 4.183242 3.672616 2.473958 1.337644 2.500652 14 H 4.827611 4.040785 2.745283 2.135713 3.498270 15 H 4.049351 4.851108 4.632560 3.486627 2.132905 16 H 4.887194 4.585367 3.480715 2.132411 2.791242 17 S 2.812752 3.111884 2.835539 3.029113 2.710649 18 O 3.943516 4.392543 3.923753 3.630556 3.043915 19 O 2.852234 2.418530 1.716654 2.434010 2.912050 6 7 8 9 10 6 C 0.000000 7 H 2.179050 0.000000 8 H 3.414288 2.523969 0.000000 9 H 3.800011 4.307549 2.512171 0.000000 10 H 1.090984 2.482681 4.309779 4.886717 0.000000 11 C 2.469382 4.493058 5.265875 4.671113 2.673043 12 H 3.472991 5.464883 5.940697 4.972741 3.751378 13 C 3.765168 5.251083 4.480337 2.699317 4.660360 14 H 4.631385 5.883411 4.654077 2.520134 5.598620 15 H 2.741990 4.673673 5.902200 5.606304 2.492255 16 H 4.231575 5.928244 5.452229 3.779761 4.960154 17 S 2.217423 3.533804 3.959866 3.592063 2.741514 18 O 2.914879 4.642727 5.321776 4.654339 3.087719 19 O 2.789175 3.743068 3.122814 2.173022 3.691750 11 12 13 14 15 11 C 0.000000 12 H 1.079180 0.000000 13 C 2.979923 2.751321 0.000000 14 H 4.060360 3.780916 1.080653 0.000000 15 H 1.079857 1.800475 4.059752 5.140134 0.000000 16 H 2.751446 2.148650 1.082510 1.804777 3.779895 17 S 3.621572 4.375492 4.101997 4.734121 4.011458 18 O 3.438345 4.063995 4.447912 5.185473 3.641843 19 O 4.065253 4.626912 3.381286 3.720967 4.764070 16 17 18 19 16 H 0.000000 17 S 4.689659 0.000000 18 O 4.741415 1.433433 0.000000 19 O 4.228455 1.532589 2.687548 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3023774 1.1217497 0.9465771 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.6701269689 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Exo.chk" B after Tr= 0.000252 0.000041 0.000106 Rot= 1.000000 0.000031 -0.000043 -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) = 0.107066275604E-02 A.U. after 16 cycles NFock= 15 Conv=0.61D-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=1.37D-02 Max=9.38D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=6.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.17D-04 Max=4.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.84D-05 Max=9.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.74D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.91D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.39D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.14D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.49D-08 Max=2.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.12D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000298208 -0.004069098 -0.001207024 2 6 -0.003467696 0.000083321 0.003602372 3 6 -0.024134543 0.010637076 -0.013144655 4 6 0.000101803 0.001497275 -0.000510998 5 6 0.000570348 0.000739859 0.000189300 6 6 -0.013064898 0.003283641 -0.016023903 7 1 0.001272657 0.000471169 0.000859025 8 1 0.001598037 0.000173138 0.000336249 9 1 -0.000707351 0.000233120 -0.000264973 10 1 -0.000357919 -0.000087819 -0.000516129 11 6 0.000541461 0.000170361 0.000849825 12 1 0.000193823 -0.000029299 0.000212559 13 6 0.000913374 -0.000775097 0.000425346 14 1 -0.000144194 0.000003322 -0.000127762 15 1 -0.000083893 0.000062224 -0.000035649 16 1 0.000409686 -0.000239735 0.000282634 17 16 0.006458229 -0.000455814 0.020968607 18 8 0.002957754 0.000606223 -0.000540629 19 8 0.026645114 -0.012303867 0.004645803 ------------------------------------------------------------------- Cartesian Forces: Max 0.026645114 RMS 0.006928860 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 = 0.000008481 at pt 27 Maximum DWI gradient std dev = 0.005790261 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 1.22028 # 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 -0.166061 -1.301114 1.592698 2 6 0 0.422209 -2.050815 0.614462 3 6 0 0.832707 -1.338134 -0.584272 4 6 0 1.466380 0.005629 -0.376756 5 6 0 0.825609 0.806223 0.699572 6 6 0 -0.285323 0.116248 1.396296 7 1 0 -0.634923 -1.759376 2.462281 8 1 0 0.461761 -3.132249 0.637868 9 1 0 1.189146 -1.925097 -1.440025 10 1 0 -0.793183 0.697770 2.167930 11 6 0 1.169248 2.070858 0.978836 12 1 0 1.940615 2.612432 0.453013 13 6 0 2.457282 0.442990 -1.160542 14 1 0 2.900423 -0.144585 -1.951838 15 1 0 0.693114 2.657246 1.750561 16 1 0 2.897853 1.427275 -1.064963 17 16 0 -1.558052 0.124117 -0.385009 18 8 0 -1.823970 1.515386 -0.617383 19 8 0 -0.650128 -0.854406 -1.173960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365672 0.000000 3 C 2.395435 1.453749 0.000000 4 C 2.872489 2.510333 1.500102 0.000000 5 C 2.494384 2.886632 2.499315 1.486614 0.000000 6 C 1.435866 2.409985 2.699605 2.494877 1.481776 7 H 1.089042 2.148698 3.407766 3.948526 3.438401 8 H 2.158453 1.082410 2.202289 3.447464 3.955725 9 H 3.379844 2.196569 1.097218 2.221509 3.488573 10 H 2.172490 3.383070 3.789861 3.472767 2.188224 11 C 3.678324 4.204643 3.765341 2.488189 1.339917 12 H 4.588333 4.906882 4.232067 2.776478 2.136918 13 C 4.183797 3.675762 2.478655 1.336971 2.500864 14 H 4.827486 4.044893 2.751408 2.135398 3.498409 15 H 4.053605 4.850768 4.629686 3.486329 2.132702 16 H 4.888234 4.587635 3.484735 2.131623 2.791681 17 S 2.807177 3.106558 2.809557 3.026763 2.706183 18 O 3.945350 4.390962 3.898924 3.628177 3.042622 19 O 2.843987 2.404112 1.667490 2.419669 2.906133 6 7 8 9 10 6 C 0.000000 7 H 2.185523 0.000000 8 H 3.418491 2.532979 0.000000 9 H 3.792870 4.310764 2.510766 0.000000 10 H 1.091563 2.479770 4.311035 4.881229 0.000000 11 C 2.471952 4.486239 5.262045 4.671075 2.674033 12 H 3.474984 5.457404 5.934858 4.973677 3.752402 13 C 3.763783 5.247570 4.471992 2.700762 4.659309 14 H 4.628932 5.881384 4.645405 2.522032 5.596854 15 H 2.745817 4.666559 5.899988 5.605689 2.494558 16 H 4.231926 5.922559 5.442742 3.781368 4.960597 17 S 2.189280 3.536492 3.966086 3.586005 2.726096 18 O 2.894809 4.649971 5.329234 4.646776 3.080419 19 O 2.771546 3.747193 3.115701 2.144784 3.687539 11 12 13 14 15 11 C 0.000000 12 H 1.079258 0.000000 13 C 2.980927 2.752632 0.000000 14 H 4.061281 3.782285 1.080633 0.000000 15 H 1.079868 1.800527 4.060756 5.141033 0.000000 16 H 2.753069 2.150617 1.082615 1.804798 3.781650 17 S 3.617740 4.374318 4.101955 4.733408 4.005640 18 O 3.437414 4.064647 4.446816 5.182293 3.639603 19 O 4.062244 4.623629 3.367404 3.703424 4.763278 16 17 18 19 16 H 0.000000 17 S 4.692083 0.000000 18 O 4.743807 1.435388 0.000000 19 O 4.219729 1.550573 2.702516 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3037948 1.1261422 0.9486661 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9128870487 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Exo.chk" B after Tr= 0.000276 0.000051 0.000110 Rot= 1.000000 0.000036 -0.000041 -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) = -0.345438183132E-02 A.U. after 16 cycles NFock= 15 Conv=0.38D-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=1.36D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=4.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.93D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.09D-05 Max=7.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.87D-06 Max=4.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.07D-07 Max=5.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.14D-07 Max=9.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.43D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=3.77D-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 0.000006064 -0.003954621 -0.001026732 2 6 -0.003514440 0.000123510 0.003437882 3 6 -0.026960872 0.011749100 -0.014406865 4 6 0.000041108 0.001659527 -0.000608995 5 6 0.000659440 0.000878418 0.000023368 6 6 -0.015321989 0.003501250 -0.018725829 7 1 0.001531640 0.000605733 0.001032545 8 1 0.001923264 0.000242772 0.000376162 9 1 -0.000720549 0.000270453 -0.000254103 10 1 -0.000509140 -0.000076610 -0.000694149 11 6 0.000611105 0.000146386 0.001142193 12 1 0.000259607 -0.000057662 0.000289438 13 6 0.001134709 -0.000972436 0.000570114 14 1 -0.000186500 -0.000001186 -0.000156863 15 1 -0.000117164 0.000081911 -0.000052913 16 1 0.000510693 -0.000302860 0.000341573 17 16 0.007297393 -0.000605262 0.025560279 18 8 0.003716959 0.000633177 -0.000782111 19 8 0.029638670 -0.013921599 0.003935005 ------------------------------------------------------------------- Cartesian Forces: Max 0.029638670 RMS 0.007879516 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 = 0.000010608 at pt 28 Maximum DWI gradient std dev = 0.004919100 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 1.52536 # 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 -0.166060 -1.304355 1.591732 2 6 0 0.419266 -2.050516 0.617366 3 6 0 0.809777 -1.328135 -0.596506 4 6 0 1.466368 0.007052 -0.377309 5 6 0 0.826131 0.807001 0.699487 6 6 0 -0.298809 0.119252 1.379834 7 1 0 -0.619075 -1.753140 2.473724 8 1 0 0.482072 -3.130337 0.641815 9 1 0 1.182231 -1.922424 -1.442656 10 1 0 -0.799066 0.697215 2.160175 11 6 0 1.169777 2.070950 0.979922 12 1 0 1.943506 2.611649 0.456365 13 6 0 2.458303 0.442078 -1.159997 14 1 0 2.898407 -0.144679 -1.953556 15 1 0 0.691775 2.658110 1.749935 16 1 0 2.903422 1.424066 -1.061286 17 16 0 -1.555672 0.123878 -0.376399 18 8 0 -1.821402 1.515748 -0.617957 19 8 0 -0.631264 -0.863320 -1.171878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359689 0.000000 3 C 2.396083 1.465544 0.000000 4 C 2.874324 2.513840 1.503956 0.000000 5 C 2.497673 2.887505 2.497733 1.486375 0.000000 6 C 1.445399 2.409332 2.688831 2.493190 1.483699 7 H 1.088365 2.147708 3.412999 3.946611 3.433782 8 H 2.157923 1.081922 2.211054 3.442479 3.952763 9 H 3.377486 2.200503 1.099032 2.222291 3.487885 10 H 2.174881 3.378553 3.780173 3.470928 2.187905 11 C 3.681230 4.204901 3.764107 2.487914 1.339516 12 H 4.590688 4.907648 4.232703 2.776076 2.136443 13 C 4.184414 3.678276 2.483709 1.336331 2.500966 14 H 4.827513 4.048209 2.757631 2.135020 3.498379 15 H 4.057344 4.850581 4.627079 3.486154 2.132627 16 H 4.889224 4.589295 3.489123 2.130933 2.792173 17 S 2.800788 3.100958 2.784266 3.024298 2.701328 18 O 3.946627 4.389175 3.874434 3.625398 3.040956 19 O 2.836982 2.390490 1.619786 2.406023 2.901030 6 7 8 9 10 6 C 0.000000 7 H 2.192034 0.000000 8 H 3.422612 2.542654 0.000000 9 H 3.785283 4.314092 2.508843 0.000000 10 H 1.092351 2.476883 4.312411 4.875289 0.000000 11 C 2.475036 4.478291 5.257436 4.670768 2.675161 12 H 3.477473 5.448663 5.927949 4.974298 3.753628 13 C 3.762529 5.243392 4.462528 2.701689 4.658228 14 H 4.626375 5.878829 4.635599 2.523223 5.594897 15 H 2.750280 4.658468 5.897290 5.604862 2.497201 16 H 4.232717 5.915988 5.431949 3.782451 4.961304 17 S 2.159648 3.538871 3.972289 3.580554 2.708390 18 O 2.873963 4.657221 5.336584 4.639285 3.071349 19 O 2.754489 3.752644 3.109399 2.117495 3.683206 11 12 13 14 15 11 C 0.000000 12 H 1.079409 0.000000 13 C 2.982075 2.754029 0.000000 14 H 4.062322 3.783768 1.080607 0.000000 15 H 1.079890 1.800642 4.061911 5.142052 0.000000 16 H 2.755089 2.152918 1.082670 1.804752 3.783809 17 S 3.613691 4.373414 4.102105 4.732691 3.999331 18 O 3.436367 4.065674 4.445498 5.178556 3.637027 19 O 4.060040 4.621258 3.354046 3.685925 4.763181 16 17 18 19 16 H 0.000000 17 S 4.695006 0.000000 18 O 4.746463 1.437450 0.000000 19 O 4.211694 1.569037 2.717208 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3053553 1.1304297 0.9507156 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1569288456 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Exo.chk" B after Tr= 0.000303 0.000063 0.000113 Rot= 1.000000 0.000041 -0.000037 -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) = -0.831635153213E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-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=1.35D-02 Max=8.45D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=4.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.72D-04 Max=4.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.55D-05 Max=6.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.43D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.01D-07 Max=5.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=7.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.21D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.79D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000337579 -0.003235704 -0.000825038 2 6 -0.003131834 0.000290821 0.002838245 3 6 -0.026754300 0.011543835 -0.014099767 4 6 -0.000129080 0.001690912 -0.000715669 5 6 0.000550219 0.000976077 -0.000268896 6 6 -0.016592099 0.003351665 -0.020211129 7 1 0.001697607 0.000730923 0.001113030 8 1 0.002117715 0.000329210 0.000389074 9 1 -0.000656042 0.000283377 -0.000219864 10 1 -0.000676885 -0.000046914 -0.000875777 11 6 0.000636765 0.000057048 0.001459743 12 1 0.000331610 -0.000098440 0.000381413 13 6 0.001322708 -0.001180718 0.000721726 14 1 -0.000223105 -0.000010754 -0.000178026 15 1 -0.000153137 0.000096050 -0.000069595 16 1 0.000599202 -0.000364022 0.000393194 17 16 0.007707456 -0.000896562 0.028892326 18 8 0.004446543 0.000428047 -0.001058398 19 8 0.029244239 -0.013944851 0.002333407 ------------------------------------------------------------------- Cartesian Forces: Max 0.029244239 RMS 0.008128794 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 = 0.000011148 at pt 19 Maximum DWI gradient std dev = 0.004632568 at pt 71 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 = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 1.83040 # 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 -0.166359 -1.306812 1.590902 2 6 0 0.416767 -2.050011 0.619667 3 6 0 0.787855 -1.318661 -0.608092 4 6 0 1.466181 0.008477 -0.377965 5 6 0 0.826477 0.807865 0.699102 6 6 0 -0.313229 0.122057 1.362286 7 1 0 -0.601779 -1.745615 2.485769 8 1 0 0.504051 -3.127576 0.645896 9 1 0 1.176206 -1.919712 -1.444863 10 1 0 -0.806777 0.697014 2.150480 11 6 0 1.170319 2.070930 0.981310 12 1 0 1.947234 2.610396 0.460774 13 6 0 2.459492 0.440969 -1.159310 14 1 0 2.896036 -0.144900 -1.955460 15 1 0 0.690026 2.659105 1.749158 16 1 0 2.909901 1.420198 -1.057072 17 16 0 -1.553191 0.123518 -0.366762 18 8 0 -1.818322 1.515913 -0.618730 19 8 0 -0.613351 -0.871915 -1.171032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354872 0.000000 3 C 2.397131 1.476472 0.000000 4 C 2.876041 2.516727 1.508105 0.000000 5 C 2.500578 2.888187 2.496469 1.486040 0.000000 6 C 1.454476 2.408787 2.677767 2.491520 1.486295 7 H 1.087623 2.147657 3.418383 3.943890 3.428170 8 H 2.158163 1.081413 2.219280 3.436396 3.948985 9 H 3.375500 2.203635 1.101029 2.222672 3.486914 10 H 2.176828 3.374403 3.770346 3.468927 2.187762 11 C 3.683402 4.204852 3.763217 2.487745 1.339105 12 H 4.592274 4.907847 4.233688 2.775766 2.135887 13 C 4.184913 3.680009 2.488877 1.335745 2.501009 14 H 4.827524 4.050617 2.763611 2.134596 3.498219 15 H 4.060411 4.850380 4.624804 3.486100 2.132681 16 H 4.889962 4.590155 3.493711 2.130369 2.792805 17 S 2.793134 3.094835 2.760183 3.021584 2.695777 18 O 3.947054 4.386920 3.850595 3.621918 3.038581 19 O 2.831469 2.378162 1.574757 2.393428 2.896923 6 7 8 9 10 6 C 0.000000 7 H 2.198561 0.000000 8 H 3.426554 2.553000 0.000000 9 H 3.777210 4.317569 2.506392 0.000000 10 H 1.093351 2.474041 4.313876 4.868877 0.000000 11 C 2.478743 4.468752 5.251750 4.670286 2.676474 12 H 3.480552 5.438096 5.919575 4.974717 3.755091 13 C 3.761400 5.238237 4.451632 2.702070 4.657121 14 H 4.623644 5.875501 4.624392 2.523585 5.592708 15 H 2.755504 4.648969 5.893848 5.603901 2.500256 16 H 4.234033 5.908129 5.419453 3.782999 4.962367 17 S 2.127702 3.540589 3.978358 3.575849 2.687478 18 O 2.851765 4.664274 5.343659 4.631761 3.059794 19 O 2.737837 3.759744 3.104484 2.091739 3.678504 11 12 13 14 15 11 C 0.000000 12 H 1.079618 0.000000 13 C 2.983453 2.755629 0.000000 14 H 4.063572 3.785508 1.080587 0.000000 15 H 1.079918 1.800799 4.063289 5.143259 0.000000 16 H 2.757644 2.155727 1.082687 1.804668 3.786511 17 S 3.609324 4.372911 4.102503 4.731979 3.992286 18 O 3.435134 4.067263 4.443807 5.174004 3.633950 19 O 4.058866 4.620159 3.341581 3.668743 4.763864 16 17 18 19 16 H 0.000000 17 S 4.698628 0.000000 18 O 4.749463 1.439635 0.000000 19 O 4.204768 1.587777 2.731065 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3071936 1.1346360 0.9527557 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.4046039921 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Exo.chk" B after Tr= 0.000337 0.000076 0.000117 Rot= 1.000000 0.000048 -0.000031 -0.000055 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130811315951E-01 A.U. after 15 cycles NFock= 14 Conv=0.97D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.50D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=4.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=1.02D-07 Max=7.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.00D-08 Max=1.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.35D-09 Max=4.55D-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 -0.000639084 -0.002093991 -0.000735525 2 6 -0.002419365 0.000591246 0.002057061 3 6 -0.023466738 0.010074355 -0.012384590 4 6 -0.000356706 0.001610056 -0.000810138 5 6 0.000212389 0.001028807 -0.000653744 6 6 -0.016821363 0.002947224 -0.020458645 7 1 0.001751967 0.000837083 0.001087291 8 1 0.002160664 0.000420829 0.000387871 9 1 -0.000518759 0.000262091 -0.000170360 10 1 -0.000833904 -0.000002581 -0.001031243 11 6 0.000622820 -0.000104620 0.001788101 12 1 0.000403694 -0.000148676 0.000485533 13 6 0.001477239 -0.001387020 0.000866212 14 1 -0.000245300 -0.000025818 -0.000186232 15 1 -0.000189146 0.000100213 -0.000082417 16 1 0.000663562 -0.000416268 0.000430932 17 16 0.007574952 -0.001316586 0.030785479 18 8 0.005138864 0.000003981 -0.001353025 19 8 0.025484215 -0.012380326 -0.000022560 ------------------------------------------------------------------- Cartesian Forces: Max 0.030785479 RMS 0.007718905 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= -0.0008690398 Current lowest Hessian eigenvalue = 0.0001211465 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010576 at pt 19 Maximum DWI gradient std dev = 0.005029012 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 = 0.30494 NET REACTION COORDINATE UP TO THIS POINT = 2.13534 # 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 -0.166943 -1.308288 1.590000 2 6 0 0.414821 -2.049115 0.621428 3 6 0 0.767918 -1.310059 -0.618773 4 6 0 1.465758 0.009929 -0.378770 5 6 0 0.826437 0.808857 0.698274 6 6 0 -0.328937 0.124708 1.343183 7 1 0 -0.582753 -1.736312 2.498364 8 1 0 0.528019 -3.123692 0.650410 9 1 0 1.171415 -1.917141 -1.446661 10 1 0 -0.816887 0.697321 2.138250 11 6 0 1.170888 2.070714 0.983162 12 1 0 1.952185 2.608426 0.466859 13 6 0 2.460945 0.439555 -1.158419 14 1 0 2.893287 -0.145354 -1.957560 15 1 0 0.687679 2.660192 1.748214 16 1 0 2.917621 1.415429 -1.052102 17 16 0 -1.550606 0.122944 -0.355677 18 8 0 -1.814428 1.515734 -0.619800 19 8 0 -0.597189 -0.879834 -1.171949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351076 0.000000 3 C 2.398467 1.486263 0.000000 4 C 2.877406 2.518835 1.512267 0.000000 5 C 2.502855 2.888484 2.495564 1.485611 0.000000 6 C 1.463092 2.408238 2.666630 2.489825 1.489583 7 H 1.086843 2.148461 3.423819 3.940007 3.421114 8 H 2.159049 1.080911 2.226576 3.429015 3.944146 9 H 3.373902 2.206093 1.103067 2.222752 3.485803 10 H 2.178411 3.370574 3.760633 3.466752 2.187804 11 C 3.684522 4.204222 3.762740 2.487699 1.338690 12 H 4.592689 4.907145 4.235046 2.775588 2.135254 13 C 4.185040 3.680755 2.493734 1.335226 2.501061 14 H 4.827277 4.051948 2.768770 2.134134 3.497976 15 H 4.062542 4.849915 4.622982 3.486168 2.132855 16 H 4.890181 4.589965 3.498183 2.129956 2.793706 17 S 2.783632 3.087957 2.738296 3.018569 2.689168 18 O 3.946203 4.383874 3.828004 3.617342 3.034990 19 O 2.827905 2.368034 1.534476 2.382554 2.894154 6 7 8 9 10 6 C 0.000000 7 H 2.205053 0.000000 8 H 3.430220 2.563898 0.000000 9 H 3.768744 4.321229 2.503484 0.000000 10 H 1.094584 2.471249 4.315389 4.862134 0.000000 11 C 2.483149 4.456965 5.244603 4.669800 2.678000 12 H 3.484296 5.424912 5.909240 4.975130 3.756811 13 C 3.760396 5.231687 4.439008 2.701849 4.656034 14 H 4.620667 5.871052 4.611562 2.522914 5.590273 15 H 2.761565 4.637453 5.889311 5.602964 2.503739 16 H 4.235975 5.898465 5.404846 3.782979 4.963927 17 S 2.092511 3.541062 3.984161 3.572336 2.662317 18 O 2.827532 4.670735 5.350212 4.624239 3.044952 19 O 2.721572 3.768947 3.101933 2.068679 3.673297 11 12 13 14 15 11 C 0.000000 12 H 1.079874 0.000000 13 C 2.985179 2.757601 0.000000 14 H 4.065152 3.787715 1.080585 0.000000 15 H 1.079944 1.800979 4.064999 5.144760 0.000000 16 H 2.760937 2.159294 1.082675 1.804574 3.789967 17 S 3.604557 4.373069 4.103313 4.731405 3.984208 18 O 3.433599 4.069666 4.441518 5.168306 3.630126 19 O 4.059106 4.620927 3.330639 3.652406 4.765504 16 17 18 19 16 H 0.000000 17 S 4.703252 0.000000 18 O 4.752813 1.441953 0.000000 19 O 4.199582 1.606508 2.743225 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3094670 1.1387361 0.9548021 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.6543426880 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Exo.chk" B after Tr= 0.000381 0.000091 0.000126 Rot= 1.000000 0.000057 -0.000022 -0.000059 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.173822172754E-01 A.U. after 15 cycles NFock= 14 Conv=0.74D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.60D-03 Max=4.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.07D-05 Max=5.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.42D-06 Max=3.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.28D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=9.41D-08 Max=7.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.82D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.05D-09 Max=4.41D-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 -0.000830648 -0.000735467 -0.000826486 2 6 -0.001474746 0.000983907 0.001319935 3 6 -0.017748514 0.007644180 -0.009700235 4 6 -0.000564266 0.001436795 -0.000872304 5 6 -0.000337413 0.001041773 -0.001094969 6 6 -0.015969087 0.002435085 -0.019440426 7 1 0.001678235 0.000911182 0.000951327 8 1 0.002041569 0.000501322 0.000387249 9 1 -0.000328340 0.000204961 -0.000114214 10 1 -0.000942769 0.000050400 -0.001120573 11 6 0.000573015 -0.000338761 0.002110657 12 1 0.000466387 -0.000204087 0.000595040 13 6 0.001602928 -0.001564282 0.000991222 14 1 -0.000242368 -0.000046703 -0.000174572 15 1 -0.000221216 0.000090324 -0.000087260 16 1 0.000689370 -0.000449705 0.000444179 17 16 0.006726499 -0.001840819 0.031056278 18 8 0.005775631 -0.000579064 -0.001649794 19 8 0.019105732 -0.009541043 -0.002775052 ------------------------------------------------------------------- Cartesian Forces: Max 0.031056278 RMS 0.006826195 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 = 0.000008963 at pt 33 Maximum DWI gradient std dev = 0.005887733 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 = 0.30470 NET REACTION COORDINATE UP TO THIS POINT = 2.44003 # 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 -0.167782 -1.308444 1.588738 2 6 0 0.413682 -2.047583 0.622733 3 6 0 0.751398 -1.302868 -0.628185 4 6 0 1.465063 0.011406 -0.379778 5 6 0 0.825692 0.810037 0.696773 6 6 0 -0.346043 0.127290 1.322352 7 1 0 -0.562147 -1.724714 2.511080 8 1 0 0.553891 -3.118405 0.655831 9 1 0 1.168396 -1.915023 -1.448040 10 1 0 -0.829779 0.698365 2.123139 11 6 0 1.171488 2.070155 0.985717 12 1 0 1.958852 2.605390 0.475489 13 6 0 2.462804 0.437707 -1.157235 14 1 0 2.890299 -0.146225 -1.959730 15 1 0 0.684496 2.661256 1.747144 16 1 0 2.926829 1.409544 -1.046243 17 16 0 -1.548071 0.122012 -0.342763 18 8 0 -1.809293 1.514998 -0.621324 19 8 0 -0.583980 -0.886503 -1.175318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348181 0.000000 3 C 2.399931 1.494472 0.000000 4 C 2.878062 2.519894 1.516028 0.000000 5 C 2.504107 2.888117 2.495075 1.485115 0.000000 6 C 1.471078 2.407638 2.655997 2.488128 1.493471 7 H 1.086057 2.149963 3.429043 3.934558 3.412150 8 H 2.160344 1.080469 2.232460 3.420298 3.938046 9 H 3.372733 2.208000 1.104890 2.222684 3.484769 10 H 2.179703 3.367142 3.751645 3.464506 2.188052 11 C 3.684048 4.202594 3.762770 2.487812 1.338268 12 H 4.591295 4.905037 4.236805 2.775619 2.134552 13 C 4.184423 3.680197 2.497680 1.334788 2.501222 14 H 4.826411 4.051902 2.772315 2.133634 3.497721 15 H 4.063248 4.848794 4.621790 3.486371 2.133126 16 H 4.889499 4.588367 3.502064 2.129724 2.795048 17 S 2.771660 3.080227 2.720167 3.015390 2.681187 18 O 3.943445 4.379644 3.807566 3.611169 3.029438 19 O 2.826882 2.361445 1.501982 2.374384 2.893120 6 7 8 9 10 6 C 0.000000 7 H 2.211265 0.000000 8 H 3.433463 2.574851 0.000000 9 H 3.760271 4.325000 2.500403 0.000000 10 H 1.096078 2.468489 4.316859 4.855493 0.000000 11 C 2.488162 4.442213 5.235590 4.669564 2.679665 12 H 3.488653 5.408222 5.896462 4.975833 3.758718 13 C 3.759566 5.223306 4.424601 2.700999 4.655094 14 H 4.617443 5.865079 4.597153 2.520996 5.587677 15 H 2.768292 4.623251 5.883239 5.602293 2.507457 16 H 4.238645 5.886516 5.387969 3.782363 4.966172 17 S 2.053657 3.539331 3.989453 3.570762 2.632262 18 O 2.800842 4.675796 5.355762 4.616832 3.026288 19 O 2.706057 3.780557 3.103103 2.050134 3.667703 11 12 13 14 15 11 C 0.000000 12 H 1.080163 0.000000 13 C 2.987412 2.760182 0.000000 14 H 4.067224 3.790682 1.080614 0.000000 15 H 1.079969 1.801170 4.067182 5.146692 0.000000 16 H 2.765229 2.163954 1.082638 1.804497 3.794451 17 S 3.599462 4.374381 4.104893 4.731349 3.974900 18 O 3.431594 4.073189 4.438307 5.161120 3.625263 19 O 4.061227 4.624334 3.322160 3.637846 4.768271 16 17 18 19 16 H 0.000000 17 S 4.709284 0.000000 18 O 4.756315 1.444384 0.000000 19 O 4.196936 1.624722 2.752364 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3123397 1.1426059 0.9568520 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.8990781543 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Exo.chk" B after Tr= 0.000431 0.000104 0.000143 Rot= 1.000000 0.000067 -0.000006 -0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.210058622637E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-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=8.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=4.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.02D-05 Max=4.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=2.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.32D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.03D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=8.36D-08 Max=5.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.64D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.77D-09 Max=3.67D-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 -0.000869788 0.000610122 -0.001075919 2 6 -0.000419082 0.001402490 0.000765745 3 6 -0.011225149 0.004900757 -0.006804017 4 6 -0.000681930 0.001186891 -0.000899652 5 6 -0.001002614 0.001027530 -0.001545495 6 6 -0.014013840 0.001969710 -0.017106150 7 1 0.001467589 0.000932185 0.000719825 8 1 0.001770468 0.000550096 0.000393924 9 1 -0.000135000 0.000127171 -0.000064284 10 1 -0.000956776 0.000104001 -0.001095849 11 6 0.000494556 -0.000624312 0.002400816 12 1 0.000504801 -0.000257187 0.000696117 13 6 0.001703953 -0.001675243 0.001087457 14 1 -0.000203217 -0.000073171 -0.000136023 15 1 -0.000242448 0.000063487 -0.000078653 16 1 0.000662943 -0.000452650 0.000422465 17 16 0.005002688 -0.002457252 0.029456881 18 8 0.006307373 -0.001216644 -0.001936304 19 8 0.011835472 -0.006117982 -0.005200884 ------------------------------------------------------------------- Cartesian Forces: Max 0.029456881 RMS 0.005733935 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 = 0.000006614 at pt 33 Maximum DWI gradient std dev = 0.006679894 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 = 0.30431 NET REACTION COORDINATE UP TO THIS POINT = 2.74434 # 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 -0.168776 -1.306871 1.586804 2 6 0 0.413737 -2.045123 0.623667 3 6 0 0.739434 -1.297546 -0.636116 4 6 0 1.464101 0.012852 -0.381059 5 6 0 0.823874 0.811466 0.694313 6 6 0 -0.363874 0.129958 1.300618 7 1 0 -0.541151 -1.710728 2.522823 8 1 0 0.580644 -3.111571 0.662643 9 1 0 1.167411 -1.913667 -1.449097 10 1 0 -0.844899 0.700404 2.105860 11 6 0 1.172111 2.069057 0.989257 12 1 0 1.967592 2.600954 0.487567 13 6 0 2.465239 0.435317 -1.155654 14 1 0 2.887591 -0.147799 -1.961549 15 1 0 0.680312 2.662010 1.746175 16 1 0 2.937406 1.402560 -1.039619 17 16 0 -1.546057 0.120501 -0.328080 18 8 0 -1.802447 1.513451 -0.623519 19 8 0 -0.574780 -0.891250 -1.181520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346094 0.000000 3 C 2.401313 1.500668 0.000000 4 C 2.877575 2.519524 1.518993 0.000000 5 C 2.503846 2.886746 2.495015 1.484621 0.000000 6 C 1.477986 2.407055 2.646883 2.486613 1.497600 7 H 1.085309 2.151842 3.433586 3.927377 3.401206 8 H 2.161630 1.080134 2.236667 3.410547 3.930698 9 H 3.371986 2.209447 1.106213 2.222658 3.484045 10 H 2.180760 3.364369 3.744375 3.462510 2.188516 11 C 3.681295 4.199436 3.763384 2.488172 1.337833 12 H 4.587318 4.900920 4.239025 2.776019 2.133800 13 C 4.182622 3.677938 2.500227 1.334448 2.501588 14 H 4.824483 4.050078 2.773674 2.133092 3.497530 15 H 4.061818 4.846461 4.621351 3.486758 2.133433 16 H 4.887482 4.584969 3.504920 2.129699 2.796950 17 S 2.757004 3.071896 2.707251 3.012548 2.671946 18 O 3.938099 4.373831 3.789857 3.602905 3.021097 19 O 2.828639 2.359510 1.479764 2.369637 2.893826 6 7 8 9 10 6 C 0.000000 7 H 2.216605 0.000000 8 H 3.436078 2.584774 0.000000 9 H 3.752621 4.328569 2.497742 0.000000 10 H 1.097820 2.465700 4.318125 4.849791 0.000000 11 C 2.493251 4.424236 5.224502 4.669870 2.681109 12 H 3.493223 5.387639 5.881090 4.977224 3.760461 13 C 3.759042 5.212973 4.408891 2.699665 4.654541 14 H 4.614207 5.857355 4.581739 2.517919 5.585226 15 H 2.774912 4.606082 5.875220 5.602129 2.510685 16 H 4.242014 5.872301 5.369302 3.781259 4.969195 17 S 2.012536 3.534244 3.993830 3.571754 2.598456 18 O 2.772336 4.678212 5.359493 4.609422 3.004573 19 O 2.692277 3.794052 3.108982 2.037686 3.662403 11 12 13 14 15 11 C 0.000000 12 H 1.080461 0.000000 13 C 2.990306 2.763659 0.000000 14 H 4.069960 3.794761 1.080681 0.000000 15 H 1.079993 1.801364 4.069980 5.149206 0.000000 16 H 2.770708 2.170020 1.082573 1.804452 3.800176 17 S 3.594535 4.377631 4.107856 4.732593 3.964658 18 O 3.428956 4.078035 4.433811 5.152333 3.619216 19 O 4.065381 4.630874 3.316951 3.626180 4.772034 16 17 18 19 16 H 0.000000 17 S 4.717140 0.000000 18 O 4.759375 1.446834 0.000000 19 O 4.197280 1.641761 2.757013 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3158960 1.1459992 0.9588994 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.1289032552 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Exo.chk" B after Tr= 0.000473 0.000112 0.000173 Rot= 1.000000 0.000074 0.000017 -0.000055 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.239242543828E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-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=9.01D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.52D-03 Max=5.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=4.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.31D-06 Max=3.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.70D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=7.41D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.45D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.46D-09 Max=3.35D-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 -0.000738641 0.001670931 -0.001343537 2 6 0.000543019 0.001777337 0.000410584 3 6 -0.006043511 0.002697159 -0.004552396 4 6 -0.000694467 0.000896766 -0.000921846 5 6 -0.001567742 0.001000634 -0.001921730 6 6 -0.011111478 0.001672365 -0.013566977 7 1 0.001145415 0.000873197 0.000447902 8 1 0.001403772 0.000550447 0.000392934 9 1 -0.000010707 0.000059208 -0.000040137 10 1 -0.000839011 0.000148190 -0.000926745 11 6 0.000411174 -0.000896532 0.002612539 12 1 0.000499439 -0.000294211 0.000764418 13 6 0.001774879 -0.001694654 0.001152350 14 1 -0.000124183 -0.000103151 -0.000070182 15 1 -0.000242196 0.000020596 -0.000050418 16 1 0.000583398 -0.000418536 0.000367165 17 16 0.002451262 -0.003138409 0.025873953 18 8 0.006637311 -0.001778408 -0.002212264 19 8 0.005922265 -0.003042930 -0.006415614 ------------------------------------------------------------------- Cartesian Forces: Max 0.025873953 RMS 0.004662145 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 = 0.000004268 at pt 33 Maximum DWI gradient std dev = 0.006760062 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 = 0.30410 NET REACTION COORDINATE UP TO THIS POINT = 3.04844 # 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 -0.169694 -1.303353 1.584051 2 6 0 0.415284 -2.041422 0.624276 3 6 0 0.731455 -1.293859 -0.643023 4 6 0 1.462888 0.014208 -0.382763 5 6 0 0.820819 0.813213 0.690652 6 6 0 -0.380962 0.132999 1.279916 7 1 0 -0.521639 -1.695073 2.532291 8 1 0 0.606862 -3.103189 0.670911 9 1 0 1.167670 -1.913036 -1.450318 10 1 0 -0.860269 0.703651 2.088600 11 6 0 1.172780 2.067259 0.994062 12 1 0 1.978348 2.595052 0.503673 13 6 0 2.468452 0.432300 -1.153547 14 1 0 2.886142 -0.150446 -1.962260 15 1 0 0.675248 2.661965 1.745876 16 1 0 2.948897 1.394735 -1.032505 17 16 0 -1.545369 0.118105 -0.312289 18 8 0 -1.793451 1.510838 -0.626711 19 8 0 -0.569447 -0.893749 -1.190084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344662 0.000000 3 C 2.402502 1.504945 0.000000 4 C 2.875699 2.517382 1.521107 0.000000 5 C 2.501825 2.884060 2.495281 1.484210 0.000000 6 C 1.483320 2.406653 2.640282 2.485637 1.501400 7 H 1.084652 2.153673 3.437126 3.918868 3.389001 8 H 2.162470 1.079919 2.239558 3.400172 3.922291 9 H 3.371595 2.210544 1.106973 2.222858 3.483747 10 H 2.181634 3.362545 3.739705 3.461217 2.189136 11 C 3.675778 4.194258 3.764562 2.488941 1.337373 12 H 4.580269 4.894344 4.241849 2.777090 2.133023 13 C 4.179324 3.673616 2.501483 1.334192 2.502171 14 H 4.821167 4.046121 2.773167 2.132505 3.497448 15 H 4.057568 4.842253 4.621530 3.487420 2.133676 16 H 4.883816 4.579442 3.506748 2.129846 2.799313 17 S 2.740278 3.063474 2.699436 3.010875 2.662314 18 O 3.929850 4.366009 3.773823 3.592096 3.009408 19 O 2.832560 2.361937 1.466870 2.367813 2.895467 6 7 8 9 10 6 C 0.000000 7 H 2.220378 0.000000 8 H 3.437964 2.592498 0.000000 9 H 3.746825 4.331564 2.496113 0.000000 10 H 1.099704 2.462805 4.319068 4.845980 0.000000 11 C 2.497437 4.403674 5.211355 4.670949 2.681553 12 H 3.497228 5.363805 5.863352 4.979773 3.761268 13 C 3.759053 5.201131 4.392476 2.698279 4.654624 14 H 4.611509 5.848063 4.565895 2.514350 5.583417 15 H 2.779994 4.586367 5.864914 5.602568 2.512024 16 H 4.245849 5.856561 5.349586 3.780038 4.972790 17 S 1.972608 3.525233 3.996938 3.575084 2.564467 18 O 2.743865 4.677036 5.360464 4.601031 2.982498 19 O 2.681536 3.807949 3.119075 2.030823 3.658692 11 12 13 14 15 11 C 0.000000 12 H 1.080734 0.000000 13 C 2.994007 2.768407 0.000000 14 H 4.073532 3.800353 1.080776 0.000000 15 H 1.080017 1.801559 4.073529 5.152473 0.000000 16 H 2.777383 2.177745 1.082478 1.804430 3.807198 17 S 3.590835 4.383794 4.113052 4.736330 3.954543 18 O 3.425644 4.084086 4.427711 5.142193 3.612304 19 O 4.071047 4.640238 3.314902 3.617990 4.776215 16 17 18 19 16 H 0.000000 17 S 4.727254 0.000000 18 O 4.761094 1.449177 0.000000 19 O 4.200088 1.657346 2.756377 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3200762 1.1486407 0.9609847 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.3408712470 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Exo.chk" B after Tr= 0.000498 0.000109 0.000226 Rot= 1.000000 0.000071 0.000042 -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) = -0.262038792497E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-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=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=5.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.08D-05 Max=4.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=3.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.40D-07 Max=2.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.63D-08 Max=4.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.30D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-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 -0.000447923 0.002222880 -0.001411046 2 6 0.001175421 0.002044486 0.000157074 3 6 -0.003163340 0.001474520 -0.003237848 4 6 -0.000655597 0.000652832 -0.000977932 5 6 -0.001783346 0.000967161 -0.002100242 6 6 -0.007730761 0.001538201 -0.009323750 7 1 0.000788738 0.000723196 0.000214550 8 1 0.001029073 0.000508525 0.000351645 9 1 0.000011399 0.000024778 -0.000052767 10 1 -0.000604321 0.000173562 -0.000645715 11 6 0.000370649 -0.001059406 0.002688695 12 1 0.000436691 -0.000297443 0.000770774 13 6 0.001804400 -0.001630268 0.001188213 14 1 -0.000018864 -0.000131887 0.000010317 15 1 -0.000209539 -0.000031716 0.000001266 16 1 0.000473142 -0.000355918 0.000298377 17 16 -0.000490084 -0.003763498 0.020682063 18 8 0.006639077 -0.002181679 -0.002493995 19 8 0.002375186 -0.000878326 -0.006119681 ------------------------------------------------------------------- Cartesian Forces: Max 0.020682063 RMS 0.003643057 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 = 0.000002933 at pt 28 Maximum DWI gradient std dev = 0.007042814 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 = 0.30415 NET REACTION COORDINATE UP TO THIS POINT = 3.35259 # 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 -0.170107 -1.298012 1.580725 2 6 0 0.418336 -2.036115 0.624432 3 6 0 0.725557 -1.290851 -0.649837 4 6 0 1.461340 0.015590 -0.385196 5 6 0 0.816756 0.815380 0.685728 6 6 0 -0.395681 0.136757 1.262543 7 1 0 -0.504844 -1.679239 2.538835 8 1 0 0.631736 -3.093172 0.679850 9 1 0 1.167442 -1.912561 -1.452615 10 1 0 -0.873164 0.708255 2.074167 11 6 0 1.173671 2.064718 1.000453 12 1 0 1.990563 2.588122 0.523847 13 6 0 2.472771 0.428525 -1.150707 14 1 0 2.887242 -0.154641 -1.960902 15 1 0 0.669935 2.660431 1.747361 16 1 0 2.961068 1.386257 -1.024890 17 16 0 -1.546995 0.114440 -0.296331 18 8 0 -1.781872 1.506836 -0.631505 19 8 0 -0.567058 -0.894028 -1.199919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343710 0.000000 3 C 2.403678 1.507834 0.000000 4 C 2.872632 2.513305 1.522564 0.000000 5 C 2.498269 2.879847 2.495648 1.483924 0.000000 6 C 1.486837 2.406487 2.636747 2.485609 1.504410 7 H 1.084140 2.155125 3.439820 3.910024 3.376945 8 H 2.162666 1.079806 2.241703 3.389244 3.912934 9 H 3.371625 2.211459 1.107357 2.223404 3.483842 10 H 2.182404 3.361737 3.737985 3.460948 2.189765 11 C 3.667480 4.186735 3.766179 2.490321 1.336893 12 H 4.570287 4.885241 4.245492 2.779272 2.132285 13 C 4.174500 3.666916 2.501976 1.333984 2.502905 14 H 4.816409 4.039727 2.771777 2.131906 3.497500 15 H 4.050027 4.835475 4.621935 3.488453 2.133737 16 H 4.878400 4.571474 3.507860 2.130051 2.801819 17 S 2.722900 3.055359 2.695236 3.011270 2.653880 18 O 3.919046 4.355548 3.756939 3.578115 2.994342 19 O 2.837737 2.367197 1.459764 2.367610 2.897013 6 7 8 9 10 6 C 0.000000 7 H 2.222313 0.000000 8 H 3.439122 2.597470 0.000000 9 H 3.743680 4.333896 2.495643 0.000000 10 H 1.101515 2.460021 4.319687 4.844682 0.000000 11 C 2.499718 4.381923 5.196182 4.672935 2.679998 12 H 3.499861 5.338314 5.843616 4.983982 3.760096 13 C 3.759910 5.188601 4.375237 2.697353 4.655464 14 H 4.610108 5.837661 4.549269 2.511244 5.582744 15 H 2.782000 4.565005 5.851922 5.603536 2.509771 16 H 4.249867 5.840372 5.328904 3.779185 4.976462 17 S 1.938069 3.513052 3.998572 3.579650 2.534941 18 O 2.717731 4.672572 5.357727 4.589657 2.963806 19 O 2.674997 3.820826 3.131593 2.027253 3.657958 11 12 13 14 15 11 C 0.000000 12 H 1.080933 0.000000 13 C 2.998712 2.774980 0.000000 14 H 4.078174 3.807987 1.080873 0.000000 15 H 1.080045 1.801742 4.078041 5.156772 0.000000 16 H 2.785159 2.187452 1.082365 1.804421 3.815519 17 S 3.589882 4.393872 4.121544 4.744013 3.946331 18 O 3.421952 4.090878 4.419764 5.131124 3.605710 19 O 4.077493 4.651684 3.315438 3.613582 4.780251 16 17 18 19 16 H 0.000000 17 S 4.740353 0.000000 18 O 4.760753 1.451301 0.000000 19 O 4.204522 1.671453 2.750094 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3247194 1.1502302 0.9631649 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.5365756705 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Exo.chk" B after Tr= 0.000524 0.000096 0.000305 Rot= 1.000000 0.000051 0.000065 -0.000019 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.279178768292E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-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=1.29D-02 Max=9.07D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.45D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=3.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=3.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.16D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.26D-08 Max=4.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.23D-08 Max=9.37D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.81D-09 Max=2.83D-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 -0.000028206 0.002205803 -0.001146351 2 6 0.001361993 0.002132167 -0.000093721 3 6 -0.001938632 0.001051313 -0.002501813 4 6 -0.000613238 0.000555438 -0.001058609 5 6 -0.001559143 0.000923593 -0.001963335 6 6 -0.004544211 0.001419764 -0.005242005 7 1 0.000490218 0.000508503 0.000069269 8 1 0.000701635 0.000441268 0.000253649 9 1 -0.000032893 0.000026612 -0.000086570 10 1 -0.000331565 0.000172431 -0.000347737 11 6 0.000421035 -0.001047841 0.002583363 12 1 0.000322714 -0.000256446 0.000693689 13 6 0.001787566 -0.001496602 0.001193890 14 1 0.000083463 -0.000151932 0.000084504 15 1 -0.000139593 -0.000081704 0.000073510 16 1 0.000365935 -0.000285174 0.000239108 17 16 -0.003035519 -0.004087350 0.014807849 18 8 0.006188560 -0.002420939 -0.002784406 19 8 0.000499881 0.000391097 -0.004774284 ------------------------------------------------------------------- Cartesian Forces: Max 0.014807849 RMS 0.002715872 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 = 0.000001966 at pt 33 Maximum DWI gradient std dev = 0.008023760 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 = 0.30384 NET REACTION COORDINATE UP TO THIS POINT = 3.65643 # 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 -0.169258 -1.291496 1.577610 2 6 0 0.422476 -2.029060 0.623754 3 6 0 0.720078 -1.287340 -0.657121 4 6 0 1.459307 0.017448 -0.388686 5 6 0 0.812408 0.818058 0.680007 6 6 0 -0.406568 0.141230 1.250531 7 1 0 -0.490647 -1.665447 2.542747 8 1 0 0.654248 -3.081718 0.687435 9 1 0 1.164974 -1.911166 -1.456893 10 1 0 -0.881255 0.713971 2.064852 11 6 0 1.175212 2.061641 1.008580 12 1 0 2.002883 2.581358 0.546621 13 6 0 2.478589 0.423931 -1.146888 14 1 0 2.892058 -0.160763 -1.956595 15 1 0 0.666010 2.656703 1.752340 16 1 0 2.974148 1.377173 -1.016399 17 16 0 -1.551649 0.109317 -0.281458 18 8 0 -1.767795 1.501084 -0.638785 19 8 0 -0.567335 -0.892274 -1.209522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343128 0.000000 3 C 2.405195 1.509754 0.000000 4 C 2.869125 2.507638 1.523479 0.000000 5 C 2.493908 2.874246 2.495824 1.483765 0.000000 6 C 1.488623 2.406308 2.636148 2.486733 1.506485 7 H 1.083798 2.156047 3.442089 3.902276 3.366831 8 H 2.162284 1.079752 2.243203 3.378016 3.902989 9 H 3.372296 2.212305 1.107577 2.224241 3.484150 10 H 2.183172 3.361651 3.738803 3.461679 2.190234 11 C 3.657174 4.177144 3.767942 2.492346 1.336446 12 H 4.558523 4.874381 4.249872 2.782788 2.131724 13 C 4.168534 3.657859 2.502136 1.333804 2.503805 14 H 4.810491 4.030828 2.770435 2.131402 3.497814 15 H 4.039366 4.825908 4.622110 3.489840 2.133529 16 H 4.871517 4.561091 3.508496 2.130169 2.804196 17 S 2.707289 3.047825 2.693050 3.014265 2.648678 18 O 3.907203 4.342029 3.736998 3.560606 2.977110 19 O 2.843581 2.373376 1.455560 2.368257 2.898145 6 7 8 9 10 6 C 0.000000 7 H 2.222830 0.000000 8 H 3.439448 2.599767 0.000000 9 H 3.743289 4.335732 2.495832 0.000000 10 H 1.102941 2.458168 4.319989 4.845728 0.000000 11 C 2.499709 4.361186 5.179642 4.675666 2.676001 12 H 3.500738 5.313903 5.823150 4.989883 3.756382 13 C 3.761870 5.176415 4.356895 2.697102 4.657032 14 H 4.610617 5.826736 4.531079 2.509269 5.583466 15 H 2.780259 4.543521 5.836406 5.604780 2.503177 16 H 4.253911 5.824934 5.307231 3.778930 4.979766 17 S 1.912909 3.500235 3.998430 3.583858 2.514002 18 O 2.696602 4.666923 5.350442 4.573170 2.952144 19 O 2.673170 3.831866 3.143943 2.024902 3.660614 11 12 13 14 15 11 C 0.000000 12 H 1.080995 0.000000 13 C 3.004485 2.783660 0.000000 14 H 4.083982 3.817847 1.080948 0.000000 15 H 1.080076 1.801850 4.083655 5.162326 0.000000 16 H 2.793780 2.199193 1.082256 1.804427 3.824998 17 S 3.593263 4.408106 4.134099 4.756634 3.942527 18 O 3.418966 4.097583 4.410239 5.119823 3.602269 19 O 4.084368 4.664352 3.318730 3.613949 4.784245 16 17 18 19 16 H 0.000000 17 S 4.757146 0.000000 18 O 4.758567 1.453072 0.000000 19 O 4.210675 1.683259 2.737701 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3295230 1.1503793 0.9653573 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7069256653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Exo.chk" B after Tr= 0.000563 0.000070 0.000399 Rot= 1.000000 0.000011 0.000078 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) = -0.291714752922E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-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=1.29D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.41D-03 Max=6.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.18D-05 Max=3.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=3.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=1.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.98D-08 Max=4.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.17D-08 Max=8.82D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.69D-09 Max=2.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000438975 0.001768513 -0.000665603 2 6 0.001178879 0.001971359 -0.000344880 3 6 -0.001457497 0.001042173 -0.001959155 4 6 -0.000557727 0.000629113 -0.001086124 5 6 -0.001063347 0.000865382 -0.001508031 6 6 -0.002223107 0.001173915 -0.002297586 7 1 0.000310338 0.000295813 0.000016608 8 1 0.000441704 0.000348461 0.000124021 9 1 -0.000082928 0.000052308 -0.000113356 10 1 -0.000123735 0.000140047 -0.000135894 11 6 0.000552926 -0.000884121 0.002299726 12 1 0.000199980 -0.000181415 0.000538495 13 6 0.001706421 -0.001296703 0.001175917 14 1 0.000146509 -0.000154106 0.000132511 15 1 -0.000045179 -0.000112685 0.000148624 16 1 0.000288184 -0.000226161 0.000200814 17 16 -0.004319633 -0.003842908 0.009585977 18 8 0.005239779 -0.002500468 -0.003023971 19 8 -0.000630543 0.000911483 -0.003088093 ------------------------------------------------------------------- Cartesian Forces: Max 0.009585977 RMS 0.001992805 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 = 0.000000997 at pt 33 Maximum DWI gradient std dev = 0.008717493 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 = 0.30335 NET REACTION COORDINATE UP TO THIS POINT = 3.95977 # 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 -0.166330 -1.284967 1.575553 2 6 0 0.426893 -2.020934 0.621822 3 6 0 0.714192 -1.282449 -0.664730 4 6 0 1.456735 0.020395 -0.393130 5 6 0 0.808680 0.821235 0.674633 6 6 0 -0.413259 0.145776 1.244059 7 1 0 -0.477200 -1.655351 2.545282 8 1 0 0.672846 -3.069981 0.691160 9 1 0 1.159658 -1.907631 -1.463368 10 1 0 -0.884488 0.719680 2.060724 11 6 0 1.177940 2.058509 1.018054 12 1 0 2.013700 2.576115 0.568640 13 6 0 2.485953 0.418793 -1.141915 14 1 0 2.900404 -0.168504 -1.949298 15 1 0 0.665796 2.650813 1.762045 16 1 0 2.988665 1.367493 -1.006468 17 16 0 -1.558796 0.103279 -0.268762 18 8 0 -1.752657 1.493553 -0.649196 19 8 0 -0.570696 -0.889297 -1.217216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342819 0.000000 3 C 2.407113 1.510998 0.000000 4 C 2.866012 2.501545 1.523988 0.000000 5 C 2.489656 2.868183 2.495658 1.483725 0.000000 6 C 1.489257 2.405757 2.637129 2.488572 1.507855 7 H 1.083604 2.156556 3.444219 3.896472 3.359508 8 H 2.161630 1.079722 2.243973 3.367579 3.893621 9 H 3.373573 2.213097 1.107752 2.225072 3.484385 10 H 2.183976 3.361714 3.740641 3.462907 2.190521 11 C 3.646463 4.166885 3.769460 2.494610 1.336091 12 H 4.546906 4.863501 4.254226 2.786919 2.131411 13 C 4.161975 3.647296 2.502213 1.333675 2.505005 14 H 4.803740 4.020002 2.769569 2.131084 3.498558 15 H 4.027104 4.814811 4.621918 3.491341 2.133128 16 H 4.863781 4.549224 3.508875 2.130179 2.806569 17 S 2.695864 3.041114 2.691376 3.019232 2.647715 18 O 3.896937 4.326377 3.713728 3.540616 2.960572 19 O 2.849496 2.378622 1.452841 2.370049 2.899602 6 7 8 9 10 6 C 0.000000 7 H 2.222910 0.000000 8 H 3.438956 2.600298 0.000000 9 H 3.744424 4.337306 2.496003 0.000000 10 H 1.103795 2.457937 4.320014 4.847733 0.000000 11 C 2.498308 4.343348 5.163660 4.678467 2.670811 12 H 3.500410 5.293109 5.804420 4.996240 3.751288 13 C 3.764684 5.165053 4.338094 2.697154 4.659110 14 H 4.612664 5.815511 4.511386 2.508164 5.585209 15 H 2.776307 4.523599 5.820165 5.605943 2.494366 16 H 4.257998 5.810742 5.285463 3.778949 4.982835 17 S 1.898074 3.490196 3.996405 3.586200 2.502228 18 O 2.682332 4.663376 5.339050 4.551099 2.948943 19 O 2.674703 3.840829 3.153359 2.022799 3.664992 11 12 13 14 15 11 C 0.000000 12 H 1.080918 0.000000 13 C 3.010820 2.793396 0.000000 14 H 4.090434 3.828732 1.080997 0.000000 15 H 1.080110 1.801844 4.089972 5.168761 0.000000 16 H 2.802663 2.211852 1.082172 1.804440 3.835009 17 S 3.601186 4.424803 4.149933 4.773105 3.944986 18 O 3.418669 4.103719 4.400420 5.109175 3.605863 19 O 4.091909 4.677335 3.325639 3.619947 4.789289 16 17 18 19 16 H 0.000000 17 S 4.777222 0.000000 18 O 4.756434 1.454364 0.000000 19 O 4.219782 1.691483 2.719863 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3341174 1.1489780 0.9673027 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8372170692 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Exo.chk" B after Tr= 0.000610 0.000034 0.000463 Rot= 1.000000 -0.000042 0.000076 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) = -0.301012405163E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-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=8.64D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=3.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.83D-07 Max=1.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=5.75D-08 Max=4.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=8.43D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.54D-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 0.000800329 0.001224404 -0.000272707 2 6 0.000867506 0.001596362 -0.000531610 3 6 -0.001217963 0.001099619 -0.001508435 4 6 -0.000477301 0.000750952 -0.000991063 5 6 -0.000603942 0.000788363 -0.000941248 6 6 -0.000962160 0.000835134 -0.000816882 7 1 0.000239804 0.000153901 0.000011741 8 1 0.000263594 0.000240759 0.000015305 9 1 -0.000103870 0.000080786 -0.000119887 10 1 -0.000024968 0.000090230 -0.000036206 11 6 0.000679357 -0.000668514 0.001926399 12 1 0.000123774 -0.000105902 0.000362639 13 6 0.001520958 -0.001053494 0.001157346 14 1 0.000153317 -0.000134815 0.000148039 15 1 0.000039468 -0.000116211 0.000192476 16 1 0.000238996 -0.000187968 0.000182876 17 16 -0.004173829 -0.003027936 0.005991005 18 8 0.003967745 -0.002395351 -0.003106725 19 8 -0.001330813 0.000829682 -0.001663063 ------------------------------------------------------------------- Cartesian Forces: Max 0.005991005 RMS 0.001484267 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 = 0.000000398 at pt 27 Maximum DWI gradient std dev = 0.008809607 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 = 0.30356 NET REACTION COORDINATE UP TO THIS POINT = 4.26333 # 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 -0.161075 -1.279255 1.574478 2 6 0 0.431104 -2.012880 0.618500 3 6 0 0.707732 -1.276132 -0.672404 4 6 0 1.453651 0.024613 -0.397941 5 6 0 0.805914 0.824848 0.670537 6 6 0 -0.416850 0.149773 1.241178 7 1 0 -0.462201 -1.648489 2.547587 8 1 0 0.687363 -3.059283 0.690218 9 1 0 1.152335 -1.901481 -1.471623 10 1 0 -0.884906 0.724134 2.059890 11 6 0 1.182135 2.055688 1.028256 12 1 0 2.022930 2.572489 0.587652 13 6 0 2.494347 0.413562 -1.135626 14 1 0 2.910588 -0.176841 -1.939857 15 1 0 0.670347 2.643760 1.775882 16 1 0 3.004886 1.357158 -0.994364 17 16 0 -1.566889 0.097432 -0.258203 18 8 0 -1.738518 1.484695 -0.662728 19 8 0 -0.577179 -0.886577 -1.222204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342674 0.000000 3 C 2.409006 1.511871 0.000000 4 C 2.863188 2.496023 1.524357 0.000000 5 C 2.485845 2.862847 2.495446 1.483774 0.000000 6 C 1.489507 2.404957 2.638121 2.490211 1.508811 7 H 1.083491 2.156885 3.446118 3.891772 3.353927 8 H 2.161079 1.079710 2.244277 3.358825 3.885990 9 H 3.375047 2.213865 1.107919 2.225629 3.484498 10 H 2.184748 3.361656 3.742057 3.463973 2.190735 11 C 3.636539 4.157547 3.770720 2.496603 1.335841 12 H 4.536478 4.853912 4.257860 2.790545 2.131254 13 C 4.154703 3.636145 2.502326 1.333608 2.506429 14 H 4.795934 4.008001 2.769017 2.130905 3.499599 15 H 4.015205 4.804276 4.621802 3.492707 2.132746 16 H 4.855196 4.536832 3.509244 2.130194 2.809044 17 S 2.688921 3.035457 2.689263 3.024647 2.649884 18 O 3.890095 4.310665 3.688685 3.520212 2.947394 19 O 2.854605 2.381887 1.450872 2.373594 2.902481 6 7 8 9 10 6 C 0.000000 7 H 2.223175 0.000000 8 H 3.438151 2.600319 0.000000 9 H 3.745567 4.338754 2.496049 0.000000 10 H 1.104200 2.458834 4.319986 4.849308 0.000000 11 C 2.496918 4.328179 5.149952 4.680756 2.666452 12 H 3.499882 5.275781 5.788879 5.001495 3.746920 13 C 3.767473 5.153570 4.319671 2.696908 4.661237 14 H 4.614922 5.803327 4.490935 2.507006 5.587085 15 H 2.772703 4.505729 5.805486 5.606944 2.486854 16 H 4.261890 5.796552 5.264379 3.778683 4.985947 17 S 1.890363 3.484398 3.993245 3.586394 2.496279 18 O 2.674637 4.663899 5.325702 4.525211 2.952923 19 O 2.677308 3.847734 3.158651 2.020757 3.668955 11 12 13 14 15 11 C 0.000000 12 H 1.080811 0.000000 13 C 3.016764 2.802300 0.000000 14 H 4.096515 3.838626 1.081027 0.000000 15 H 1.080138 1.801790 4.096051 5.175054 0.000000 16 H 2.810936 2.223520 1.082117 1.804440 3.844434 17 S 3.612046 4.441641 4.166947 4.790719 3.953039 18 O 3.422816 4.110381 4.391822 5.099603 3.618409 19 O 4.100815 4.690552 3.336485 3.630877 4.796678 16 17 18 19 16 H 0.000000 17 S 4.798955 0.000000 18 O 4.756693 1.455197 0.000000 19 O 4.232900 1.696201 2.699010 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3383436 1.1464276 0.9687685 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9246950485 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Exo.chk" B after Tr= 0.000662 0.000002 0.000486 Rot= 1.000000 -0.000089 0.000065 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) = -0.308119188631E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-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=8.60D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=6.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=3.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.74D-07 Max=1.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.82D-08 Max=4.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.05D-08 Max=8.23D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=1.96D-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 0.000958252 0.000792774 -0.000117749 2 6 0.000633671 0.001165148 -0.000611070 3 6 -0.001018884 0.001032333 -0.001166579 4 6 -0.000392013 0.000773455 -0.000805361 5 6 -0.000314238 0.000693517 -0.000492031 6 6 -0.000386094 0.000546735 -0.000256494 7 1 0.000213468 0.000084356 0.000007421 8 1 0.000160980 0.000153183 -0.000043620 9 1 -0.000098185 0.000094602 -0.000111854 10 1 0.000005497 0.000047406 0.000000837 11 6 0.000733699 -0.000484475 0.001558793 12 1 0.000092683 -0.000059129 0.000231844 13 6 0.001232880 -0.000809635 0.001135241 14 1 0.000126411 -0.000102838 0.000140055 15 1 0.000089503 -0.000103165 0.000187840 16 1 0.000194382 -0.000164497 0.000174975 17 16 -0.003308558 -0.001980770 0.003865283 18 8 0.002686718 -0.002114121 -0.002967783 19 8 -0.001610171 0.000435120 -0.000729748 ------------------------------------------------------------------- Cartesian Forces: Max 0.003865283 RMS 0.001112769 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 = 0.000000221 at pt 26 Maximum DWI gradient std dev = 0.009951355 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 = 0.30406 NET REACTION COORDINATE UP TO THIS POINT = 4.56739 # 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 -0.153893 -1.274475 1.573615 2 6 0 0.435330 -2.005580 0.613976 3 6 0 0.700909 -1.269011 -0.680145 4 6 0 1.450078 0.029688 -0.402579 5 6 0 0.803977 0.828803 0.667856 6 6 0 -0.418547 0.153177 1.240016 7 1 0 -0.445008 -1.643605 2.549712 8 1 0 0.699275 -3.050059 0.685697 9 1 0 1.144183 -1.893207 -1.481217 10 1 0 -0.884077 0.726924 2.060822 11 6 0 1.187774 2.053188 1.038825 12 1 0 2.031731 2.569596 0.604006 13 6 0 2.503065 0.408546 -1.127906 14 1 0 2.921154 -0.184732 -1.929083 15 1 0 0.678947 2.636511 1.792175 16 1 0 3.022231 1.346287 -0.979514 17 16 0 -1.574771 0.092661 -0.249129 18 8 0 -1.726804 1.475144 -0.678880 19 8 0 -0.586169 -0.885350 -1.224673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342611 0.000000 3 C 2.410426 1.512553 0.000000 4 C 2.859879 2.491066 1.524768 0.000000 5 C 2.482276 2.858764 2.495707 1.483867 0.000000 6 C 1.489806 2.404426 2.638716 2.491010 1.509438 7 H 1.083407 2.157103 3.447524 3.886809 3.348753 8 H 2.160785 1.079698 2.244473 3.351551 3.880316 9 H 3.376363 2.214709 1.108074 2.225883 3.484766 10 H 2.185438 3.361663 3.742839 3.464501 2.190950 11 C 3.627590 4.149731 3.772122 2.498200 1.335679 12 H 4.527027 4.845702 4.260873 2.793326 2.131154 13 C 4.146106 3.624594 2.502490 1.333572 2.507643 14 H 4.786684 3.995241 2.768572 2.130787 3.500540 15 H 4.004647 4.795467 4.622332 3.493868 2.132495 16 H 4.845061 4.523967 3.509692 2.130247 2.811096 17 S 2.685210 3.031183 2.686754 3.029394 2.653528 18 O 3.886925 4.296712 3.663903 3.501181 2.938760 19 O 2.858093 2.383067 1.449234 2.378957 2.907317 6 7 8 9 10 6 C 0.000000 7 H 2.223607 0.000000 8 H 3.437662 2.600394 0.000000 9 H 3.746321 4.340071 2.496351 0.000000 10 H 1.104367 2.459919 4.320136 4.850255 0.000000 11 C 2.496155 4.314514 5.138722 4.682579 2.663836 12 H 3.499636 5.260330 5.776040 5.005248 3.744288 13 C 3.769361 5.140752 4.301717 2.696193 4.662841 14 H 4.616381 5.789556 4.470338 2.505413 5.588403 15 H 2.770617 4.489602 5.793253 5.608020 2.482284 16 H 4.264830 5.780712 5.243750 3.777975 4.988636 17 S 1.886284 3.482024 3.990222 3.585307 2.493034 18 O 2.672320 4.668340 5.312758 4.498011 2.962429 19 O 2.679800 3.852383 3.160356 2.018839 3.671873 11 12 13 14 15 11 C 0.000000 12 H 1.080744 0.000000 13 C 3.021516 2.809237 0.000000 14 H 4.101387 3.846289 1.081047 0.000000 15 H 1.080142 1.801735 4.100988 5.180219 0.000000 16 H 2.817558 2.232736 1.082087 1.804417 3.852001 17 S 3.624106 4.457567 4.183393 4.807550 3.964510 18 O 3.432114 4.119491 4.385322 5.091337 3.639028 19 O 4.111606 4.704691 3.350657 3.645322 4.806807 16 17 18 19 16 H 0.000000 17 S 4.820526 0.000000 18 O 4.760285 1.455699 0.000000 19 O 4.249807 1.698683 2.677848 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3422296 1.1432065 0.9696433 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9741923344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Exo.chk" B after Tr= 0.000716 -0.000020 0.000493 Rot= 1.000000 -0.000126 0.000055 0.000066 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) = -0.313602384462E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.71D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.28D-03 Max=6.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.70D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.61D-05 Max=4.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.66D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.68D-07 Max=1.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.74D-08 Max=5.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.01D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.73D-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 0.000924123 0.000505327 -0.000113757 2 6 0.000509905 0.000802909 -0.000584998 3 6 -0.000806560 0.000846864 -0.000902555 4 6 -0.000302637 0.000680952 -0.000609900 5 6 -0.000147907 0.000582337 -0.000218542 6 6 -0.000131152 0.000360421 -0.000074874 7 1 0.000184291 0.000052228 -0.000004833 8 1 0.000108024 0.000098343 -0.000060611 9 1 -0.000081413 0.000091019 -0.000096035 10 1 0.000012839 0.000020322 0.000013073 11 6 0.000710294 -0.000364197 0.001226684 12 1 0.000078073 -0.000039664 0.000154554 13 6 0.000909614 -0.000591639 0.001065136 14 1 0.000094427 -0.000069976 0.000120416 15 1 0.000104914 -0.000086396 0.000153509 16 1 0.000142586 -0.000144937 0.000163003 17 16 -0.002376657 -0.001047815 0.002576723 18 8 0.001620521 -0.001734853 -0.002606996 19 8 -0.001553285 0.000038757 -0.000199998 ------------------------------------------------------------------- Cartesian Forces: Max 0.002606996 RMS 0.000827413 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 = 0.000000154 at pt 25 Maximum DWI gradient std dev = 0.012709876 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 = 0.30438 NET REACTION COORDINATE UP TO THIS POINT = 4.87177 # 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 -0.145491 -1.270401 1.572336 2 6 0 0.440049 -1.999112 0.608663 3 6 0 0.694065 -1.261740 -0.687966 4 6 0 1.446144 0.035074 -0.406864 5 6 0 0.802698 0.832922 0.666260 6 6 0 -0.419136 0.156231 1.239502 7 1 0 -0.426495 -1.639822 2.551203 8 1 0 0.710373 -3.042008 0.679243 9 1 0 1.135903 -1.883667 -1.491770 10 1 0 -0.882615 0.728342 2.062691 11 6 0 1.194735 2.050746 1.049645 12 1 0 2.041158 2.566553 0.618999 13 6 0 2.511645 0.403895 -1.118903 14 1 0 2.931629 -0.191581 -1.917466 15 1 0 0.690407 2.629341 1.809603 16 1 0 3.039708 1.335249 -0.962012 17 16 0 -1.582051 0.089314 -0.241076 18 8 0 -1.718114 1.465416 -0.696860 19 8 0 -0.596836 -0.886061 -1.225068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342589 0.000000 3 C 2.411202 1.513105 0.000000 4 C 2.855661 2.486249 1.525243 0.000000 5 C 2.478709 2.855739 2.496665 1.483975 0.000000 6 C 1.490282 2.404509 2.639127 2.490877 1.509766 7 H 1.083335 2.157186 3.448307 3.881007 3.343409 8 H 2.160720 1.079671 2.244745 3.345059 3.876051 9 H 3.377398 2.215707 1.108204 2.225946 3.485395 10 H 2.186040 3.361941 3.743322 3.464454 2.191172 11 C 3.619313 4.143111 3.773928 2.499512 1.335580 12 H 4.518020 4.838281 4.263643 2.795501 2.131079 13 C 4.135989 3.612539 2.502728 1.333537 2.508261 14 H 4.776111 3.982018 2.768322 2.130717 3.501085 15 H 3.995373 4.788269 4.623676 3.494866 2.132361 16 H 4.832993 4.510345 3.510199 2.130279 2.812084 17 S 2.683467 3.028608 2.684355 3.033214 2.657675 18 O 3.886784 4.285442 3.640888 3.484610 2.934730 19 O 2.859528 2.382558 1.447770 2.385731 2.913883 6 7 8 9 10 6 C 0.000000 7 H 2.224055 0.000000 8 H 3.437792 2.600544 0.000000 9 H 3.746889 4.341219 2.497224 0.000000 10 H 1.104429 2.460668 4.320541 4.850897 0.000000 11 C 2.495959 4.301553 5.129128 4.684214 2.662781 12 H 3.499675 5.245600 5.764597 5.007923 3.743223 13 C 3.769998 5.126317 4.283942 2.695299 4.663562 14 H 4.616822 5.774375 4.449923 2.503798 5.588951 15 H 2.769905 4.474728 5.782933 5.609347 2.480374 16 H 4.266186 5.762663 5.223016 3.777107 4.990169 17 S 1.883868 3.481673 3.988405 3.583876 2.490965 18 O 2.674099 4.675542 5.301705 4.471427 2.975981 19 O 2.681801 3.854529 3.159637 2.017110 3.673871 11 12 13 14 15 11 C 0.000000 12 H 1.080715 0.000000 13 C 3.024727 2.814028 0.000000 14 H 4.104702 3.851480 1.081055 0.000000 15 H 1.080118 1.801668 4.104347 5.183794 0.000000 16 H 2.821812 2.238930 1.082074 1.804378 3.856908 17 S 3.636443 4.472593 4.198557 4.823121 3.977573 18 O 3.446387 4.132326 4.381302 5.084843 3.665795 19 O 4.124183 4.720184 3.367181 3.662210 4.819157 16 17 18 19 16 H 0.000000 17 S 4.840739 0.000000 18 O 4.766982 1.455990 0.000000 19 O 4.269410 1.700072 2.658141 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3458973 1.1395754 0.9699003 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9915406652 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Exo.chk" B after Tr= 0.000764 -0.000034 0.000500 Rot= 1.000000 -0.000152 0.000050 0.000071 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) = -0.317754304526E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-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=1.27D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=4.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.60D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.65D-07 Max=1.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=5.65D-08 Max=5.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.79D-09 Max=7.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000758884 0.000324421 -0.000136591 2 6 0.000434842 0.000538942 -0.000480846 3 6 -0.000589754 0.000623030 -0.000668354 4 6 -0.000197213 0.000535213 -0.000449879 5 6 -0.000048940 0.000460590 -0.000078734 6 6 -0.000026913 0.000243735 -0.000032650 7 1 0.000143459 0.000035765 -0.000016143 8 1 0.000079571 0.000066535 -0.000054035 9 1 -0.000063370 0.000076366 -0.000074681 10 1 0.000013123 0.000006545 0.000013266 11 6 0.000624825 -0.000303089 0.000926803 12 1 0.000065624 -0.000033484 0.000108112 13 6 0.000613841 -0.000408869 0.000913036 14 1 0.000067330 -0.000043020 0.000095947 15 1 0.000097748 -0.000071722 0.000112126 16 1 0.000089689 -0.000123568 0.000138535 17 16 -0.001619915 -0.000393829 0.001681428 18 8 0.000843596 -0.001334918 -0.002069151 19 8 -0.001286427 -0.000198645 0.000071811 ------------------------------------------------------------------- Cartesian Forces: Max 0.002069151 RMS 0.000597610 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 = 0.000000113 at pt 24 Maximum DWI gradient std dev = 0.017040361 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 = 0.30462 NET REACTION COORDINATE UP TO THIS POINT = 5.17639 # 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 -0.136564 -1.266693 1.570450 2 6 0 0.445602 -1.993197 0.603069 3 6 0 0.687485 -1.254653 -0.695745 4 6 0 1.442100 0.040458 -0.410904 5 6 0 0.801963 0.837008 0.665313 6 6 0 -0.419165 0.159185 1.238993 7 1 0 -0.407823 -1.636504 2.551844 8 1 0 0.722000 -3.034541 0.672268 9 1 0 1.127746 -1.873587 -1.502851 10 1 0 -0.880857 0.728981 2.064814 11 6 0 1.203011 2.047938 1.060829 12 1 0 2.051930 2.562660 0.633834 13 6 0 2.519968 0.399635 -1.109050 14 1 0 2.942077 -0.197326 -1.905375 15 1 0 0.704026 2.621927 1.827718 16 1 0 3.056662 1.324378 -0.942619 17 16 0 -1.588823 0.087274 -0.233899 18 8 0 -1.712541 1.455793 -0.715793 19 8 0 -0.608414 -0.888512 -1.223789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342591 0.000000 3 C 2.411398 1.513563 0.000000 4 C 2.850716 2.481310 1.525742 0.000000 5 C 2.475007 2.853231 2.498124 1.484084 0.000000 6 C 1.490924 2.405197 2.639474 2.490093 1.509870 7 H 1.083272 2.157148 3.448528 3.874570 3.337791 8 H 2.160822 1.079621 2.245140 3.338776 3.872380 9 H 3.378162 2.216873 1.108301 2.225924 3.486315 10 H 2.186568 3.362506 3.743686 3.464010 2.191383 11 C 3.611226 4.136905 3.776033 2.500627 1.335524 12 H 4.508958 4.830846 4.266306 2.797297 2.131029 13 C 4.124746 3.599998 2.503094 1.333498 2.508226 14 H 4.764760 3.968606 2.768452 2.130708 3.501195 15 H 3.986746 4.781832 4.625582 3.495734 2.132303 16 H 4.819321 4.495897 3.510747 2.130254 2.811875 17 S 2.682901 3.027831 2.682471 3.036448 2.662056 18 O 3.888771 4.276974 3.620365 3.471007 2.934805 19 O 2.858922 2.380901 1.446460 2.393403 2.921522 6 7 8 9 10 6 C 0.000000 7 H 2.224457 0.000000 8 H 3.438506 2.600733 0.000000 9 H 3.747374 4.342204 2.498717 0.000000 10 H 1.104449 2.460992 4.321161 4.851400 0.000000 11 C 2.496114 4.288709 5.119955 4.685774 2.662732 12 H 3.499889 5.230883 5.753160 5.009973 3.743170 13 C 3.769566 5.110770 4.266069 2.694606 4.663420 14 H 4.616503 5.758460 4.429760 2.502733 5.588852 15 H 2.770064 4.460359 5.773302 5.610871 2.480184 16 H 4.265968 5.742887 5.201796 3.776448 4.990311 17 S 1.882202 3.482319 3.988330 3.582592 2.489395 18 O 2.678657 4.684234 5.293090 4.446512 2.991944 19 O 2.683055 3.854236 3.157606 2.015565 3.674972 11 12 13 14 15 11 C 0.000000 12 H 1.080707 0.000000 13 C 3.026492 2.816981 0.000000 14 H 4.106571 3.854538 1.081051 0.000000 15 H 1.080078 1.801587 4.106194 5.185850 0.000000 16 H 2.823715 2.242328 1.082077 1.804331 3.859183 17 S 3.648954 4.487269 4.212555 4.837756 3.991477 18 O 3.465179 4.149445 4.379983 5.080687 3.697177 19 O 4.138053 4.736960 3.385153 3.680800 4.832947 16 17 18 19 16 H 0.000000 17 S 4.859346 0.000000 18 O 4.776402 1.456150 0.000000 19 O 4.290539 1.700953 2.640630 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3495399 1.1355585 0.9695640 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9822797705 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Exo.chk" B after Tr= 0.000807 -0.000043 0.000513 Rot= 1.000000 -0.000170 0.000049 0.000074 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) = -0.320725560691E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-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=1.27D-02 Max=8.92D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=6.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=4.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.60D-06 Max=3.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.64D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.56D-08 Max=5.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.62D-09 Max=7.30D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000528236 0.000211515 -0.000127579 2 6 0.000348703 0.000351556 -0.000333968 3 6 -0.000384654 0.000409757 -0.000442472 4 6 -0.000079485 0.000383827 -0.000325263 5 6 0.000011617 0.000344554 -0.000015684 6 6 0.000001853 0.000163447 -0.000037762 7 1 0.000097308 0.000026600 -0.000021023 8 1 0.000058355 0.000047096 -0.000037757 9 1 -0.000046137 0.000056386 -0.000049354 10 1 0.000009806 0.000001802 0.000007153 11 6 0.000492901 -0.000275666 0.000650914 12 1 0.000050892 -0.000031730 0.000075422 13 6 0.000359138 -0.000262559 0.000684380 14 1 0.000043491 -0.000023809 0.000069136 15 1 0.000078973 -0.000060128 0.000072023 16 1 0.000042304 -0.000100040 0.000101396 17 16 -0.001041067 -0.000029529 0.000979692 18 8 0.000331816 -0.000952310 -0.001422090 19 8 -0.000904048 -0.000260770 0.000172836 ------------------------------------------------------------------- Cartesian Forces: Max 0.001422090 RMS 0.000399610 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 = 0.000000082 at pt 24 Maximum DWI gradient std dev = 0.024197439 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30478 NET REACTION COORDINATE UP TO THIS POINT = 5.48117 # 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 -0.127685 -1.262840 1.568097 2 6 0 0.452068 -1.987361 0.597756 3 6 0 0.681406 -1.247833 -0.703236 4 6 0 1.438234 0.045772 -0.414903 5 6 0 0.801767 0.840945 0.664654 6 6 0 -0.419097 0.162368 1.237979 7 1 0 -0.389889 -1.632867 2.551800 8 1 0 0.734850 -3.026987 0.665942 9 1 0 1.119878 -1.863542 -1.513864 10 1 0 -0.879222 0.729684 2.066387 11 6 0 1.213016 2.044183 1.072875 12 1 0 2.065046 2.557076 0.649886 13 6 0 2.528021 0.395717 -1.099023 14 1 0 2.952467 -0.202275 -1.893310 15 1 0 0.719951 2.613565 1.846930 16 1 0 3.072794 1.313879 -0.922631 17 16 0 -1.595360 0.086111 -0.227719 18 8 0 -1.710273 1.446333 -0.734832 19 8 0 -0.620167 -0.892215 -1.221283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342612 0.000000 3 C 2.411183 1.513960 0.000000 4 C 2.845498 2.476213 1.526217 0.000000 5 C 2.471032 2.850628 2.499721 1.484195 0.000000 6 C 1.491682 2.406273 2.639714 2.489034 1.509860 7 H 1.083210 2.157046 3.448359 3.867970 3.331833 8 H 2.161034 1.079555 2.245639 3.332391 3.868511 9 H 3.378719 2.218162 1.108366 2.225882 3.487318 10 H 2.187064 3.363264 3.743921 3.463400 2.191565 11 C 3.602655 4.130149 3.778168 2.501570 1.335497 12 H 4.499215 4.822481 4.268809 2.798806 2.131009 13 C 4.113042 3.587158 2.503576 1.333461 2.507736 14 H 4.753260 3.955242 2.768969 2.130755 3.501000 15 H 3.977782 4.775010 4.627659 3.496481 2.132288 16 H 4.804817 4.480844 3.511302 2.130180 2.810819 17 S 2.683038 3.028639 2.681266 3.039631 2.666894 18 O 3.892002 4.271037 3.602729 3.460783 2.938605 19 O 2.856666 2.378641 1.445312 2.401475 2.929590 6 7 8 9 10 6 C 0.000000 7 H 2.224825 0.000000 8 H 3.439594 2.600975 0.000000 9 H 3.747719 4.343068 2.500681 0.000000 10 H 1.104456 2.461040 4.321927 4.851744 0.000000 11 C 2.496454 4.275187 5.109893 4.687239 2.663163 12 H 3.500207 5.215325 5.740335 5.011689 3.743601 13 C 3.768492 5.094886 4.247996 2.694293 4.662688 14 H 4.615776 5.742556 4.409830 2.502433 5.588344 15 H 2.770671 4.445309 5.762880 5.612430 2.480831 16 H 4.264682 5.722339 5.180026 3.776168 4.989383 17 S 1.880873 3.483357 3.989974 3.581597 2.487964 18 O 2.684713 4.693276 5.286907 4.424016 3.008499 19 O 2.683383 3.851980 3.155145 2.014159 3.675111 11 12 13 14 15 11 C 0.000000 12 H 1.080710 0.000000 13 C 3.027180 2.818599 0.000000 14 H 4.107374 3.856084 1.081037 0.000000 15 H 1.080033 1.801496 4.106897 5.186760 0.000000 16 H 2.823855 2.243636 1.082087 1.804278 3.859471 17 S 3.662318 4.502714 4.225790 4.851814 4.006602 18 O 3.488675 4.171837 4.381731 5.079481 3.732816 19 O 4.152849 4.754918 3.403646 3.700183 4.847715 16 17 18 19 16 H 0.000000 17 S 4.876677 0.000000 18 O 4.788584 1.456219 0.000000 19 O 4.312076 1.701556 2.625600 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3533788 1.1309661 0.9686765 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9491249396 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Exo.chk" B after Tr= 0.000854 -0.000052 0.000538 Rot= 1.000000 -0.000180 0.000050 0.000081 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) = -0.322593377985E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-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=1.27D-02 Max=9.02D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=4.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.62D-06 Max=3.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.63D-07 Max=1.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.47D-08 Max=5.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=7.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000279673 0.000136045 -0.000080211 2 6 0.000219902 0.000206919 -0.000175524 3 6 -0.000201226 0.000217885 -0.000225243 4 6 0.000032626 0.000242248 -0.000215652 5 6 0.000053167 0.000254087 0.000018740 6 6 -0.000000614 0.000103467 -0.000046546 7 1 0.000052188 0.000021010 -0.000019732 8 1 0.000034751 0.000033167 -0.000019717 9 1 -0.000028760 0.000033957 -0.000022497 10 1 0.000004511 0.000002359 -0.000000440 11 6 0.000322581 -0.000257162 0.000386393 12 1 0.000031555 -0.000031015 0.000048068 13 6 0.000131929 -0.000143860 0.000406875 14 1 0.000019896 -0.000010691 0.000040775 15 1 0.000054375 -0.000050473 0.000033121 16 1 0.000002249 -0.000074580 0.000056036 17 16 -0.000566323 0.000106667 0.000410341 18 8 0.000028251 -0.000596575 -0.000742816 19 8 -0.000470731 -0.000193455 0.000148030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000742816 RMS 0.000221408 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 = 0.000000060 at pt 46 Maximum DWI gradient std dev = 0.039975282 at pt 73 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 = 0.30468 NET REACTION COORDINATE UP TO THIS POINT = 5.78585 # 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 -0.120001 -1.257663 1.565877 2 6 0 0.458725 -1.980912 0.593933 3 6 0 0.676415 -1.241528 -0.709566 4 6 0 1.435028 0.050985 -0.418939 5 6 0 0.802652 0.844612 0.664302 6 6 0 -0.419439 0.166710 1.235741 7 1 0 -0.374530 -1.627090 2.551741 8 1 0 0.748070 -3.018646 0.662268 9 1 0 1.113251 -1.854761 -1.523004 10 1 0 -0.878608 0.732405 2.065806 11 6 0 1.226851 2.038149 1.087534 12 1 0 2.083821 2.547549 0.670300 13 6 0 2.534985 0.392599 -1.090792 14 1 0 2.961329 -0.206290 -1.883365 15 1 0 0.740463 2.602782 1.869199 16 1 0 3.086719 1.304856 -0.905645 17 16 0 -1.601727 0.084920 -0.223317 18 8 0 -1.713228 1.436818 -0.752814 19 8 0 -0.630439 -0.896338 -1.218558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342642 0.000000 3 C 2.410846 1.514327 0.000000 4 C 2.840805 2.471373 1.526612 0.000000 5 C 2.466513 2.847248 2.501085 1.484302 0.000000 6 C 1.492479 2.407357 2.639744 2.488052 1.509835 7 H 1.083139 2.156969 3.448082 3.862043 3.325282 8 H 2.161277 1.079482 2.246154 3.326192 3.863644 9 H 3.379145 2.219401 1.108405 2.225840 3.488178 10 H 2.187644 3.364069 3.743955 3.462832 2.191676 11 C 3.592381 4.121470 3.780057 2.502324 1.335516 12 H 4.487598 4.811832 4.271056 2.800037 2.131062 13 C 4.102463 3.575291 2.503993 1.333413 2.507118 14 H 4.743127 3.943262 2.769540 2.130804 3.500698 15 H 3.966792 4.766123 4.629562 3.497094 2.132325 16 H 4.791449 4.466695 3.511707 2.130061 2.809541 17 S 2.683143 3.030020 2.680641 3.043238 2.673208 18 O 3.895501 4.267550 3.589680 3.455939 2.947639 19 O 2.853802 2.376490 1.444333 2.408934 2.937655 6 7 8 9 10 6 C 0.000000 7 H 2.225218 0.000000 8 H 3.440703 2.601301 0.000000 9 H 3.747820 4.343832 2.502678 0.000000 10 H 1.104471 2.461188 4.322775 4.851854 0.000000 11 C 2.496902 4.259378 5.097181 4.688557 2.663633 12 H 3.500633 5.197204 5.724231 5.013274 3.744085 13 C 3.767280 5.080597 4.231179 2.694209 4.661780 14 H 4.614926 5.728594 4.391822 2.502540 5.587684 15 H 2.771478 4.427289 5.749538 5.613885 2.481603 16 H 4.263104 5.703514 5.159486 3.776094 4.988090 17 S 1.879719 3.483954 3.992233 3.580874 2.486407 18 O 2.690987 4.701035 5.283143 4.406435 3.022814 19 O 2.682941 3.848980 3.153091 2.012888 3.674430 11 12 13 14 15 11 C 0.000000 12 H 1.080727 0.000000 13 C 3.027235 2.819362 0.000000 14 H 4.107574 3.856793 1.081023 0.000000 15 H 1.079992 1.801395 4.106916 5.186991 0.000000 16 H 2.823047 2.243589 1.082083 1.804224 3.858665 17 S 3.678898 4.521765 4.237873 4.864365 4.025432 18 O 3.520304 4.204350 4.387702 5.082266 3.775582 19 O 4.168789 4.774448 3.420174 3.717382 4.863893 16 17 18 19 16 H 0.000000 17 S 4.892376 0.000000 18 O 4.804192 1.456169 0.000000 19 O 4.331332 1.701991 2.613994 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3575556 1.1251485 0.9672999 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8827805317 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Exo.chk" B after Tr= 0.000901 -0.000049 0.000588 Rot= 1.000000 -0.000182 0.000045 0.000106 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) = -0.323433281654E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-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=1.27D-02 Max=9.12D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=4.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.62D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.96D-07 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.63D-07 Max=1.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.49D-08 Max=5.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.35D-09 Max=6.94D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049577 0.000064586 -0.000013005 2 6 0.000051784 0.000073077 -0.000035250 3 6 -0.000049057 0.000050878 -0.000033556 4 6 0.000093335 0.000109540 -0.000091438 5 6 0.000095137 0.000226234 0.000066360 6 6 -0.000000920 0.000053041 -0.000031045 7 1 0.000012152 0.000014224 -0.000013378 8 1 0.000006613 0.000019073 -0.000004888 9 1 -0.000009934 0.000010565 0.000000126 10 1 -0.000000377 0.000004335 -0.000004237 11 6 0.000102286 -0.000250084 0.000107288 12 1 -0.000000016 -0.000034088 0.000021419 13 6 -0.000052109 -0.000032780 0.000112442 14 1 -0.000001666 -0.000000338 0.000011118 15 1 0.000025873 -0.000043556 -0.000007625 16 1 -0.000023854 -0.000040863 0.000010330 17 16 -0.000145472 0.000099979 0.000005540 18 8 -0.000087517 -0.000265511 -0.000145853 19 8 -0.000065834 -0.000058311 0.000045653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265511 RMS 0.000080457 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 = 0.000000067 at pt 15 Maximum DWI gradient std dev = 0.104116781 at pt 149 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 = 0.30113 NET REACTION COORDINATE UP TO THIS POINT = 6.08698 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001277 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 -0.171160 -1.276290 1.605089 2 6 0 0.444878 -2.054567 0.590953 3 6 0 0.974721 -1.399853 -0.506087 4 6 0 1.468587 -0.004396 -0.372300 5 6 0 0.825150 0.801538 0.699066 6 6 0 -0.209377 0.097596 1.488564 7 1 0 -0.712227 -1.783612 2.404587 8 1 0 0.361857 -3.136182 0.614018 9 1 0 1.258887 -1.944035 -1.408221 10 1 0 -0.766950 0.703443 2.203714 11 6 0 1.165763 2.069712 0.973916 12 1 0 1.927237 2.614974 0.436546 13 6 0 2.451935 0.448164 -1.162872 14 1 0 2.909829 -0.143961 -1.942267 15 1 0 0.697889 2.654285 1.752376 16 1 0 2.867000 1.443828 -1.087992 17 16 0 -1.575524 0.127057 -0.427540 18 8 0 -1.837020 1.514863 -0.615241 19 8 0 -0.766532 -0.805704 -1.205500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419045 0.000000 3 C 2.405281 1.383070 0.000000 4 C 2.866453 2.485767 1.486304 0.000000 5 C 2.476062 2.883336 2.514137 1.487066 0.000000 6 C 1.379348 2.421891 2.760992 2.507745 1.479557 7 H 1.090563 2.168312 3.386014 3.953816 3.457648 8 H 2.173828 1.085042 2.155245 3.464933 3.965793 9 H 3.401610 2.161371 1.091205 2.208914 3.488116 10 H 2.152362 3.417037 3.847115 3.483463 2.192800 11 C 3.658070 4.204285 3.776875 2.491170 1.341575 12 H 4.572822 4.901616 4.232573 2.779513 2.138238 13 C 4.185209 3.656206 2.455339 1.340442 2.497621 14 H 4.833052 4.017910 2.717447 2.135756 3.495210 15 H 4.028196 4.856563 4.649013 3.489529 2.135024 16 H 4.886936 4.574308 3.464946 2.136616 2.788415 17 S 2.841338 3.143061 2.973445 3.047449 2.736312 18 O 3.936431 4.404860 4.051342 3.646122 3.053422 19 O 2.911242 2.500883 1.968287 2.516361 2.957034 6 7 8 9 10 6 C 0.000000 7 H 2.151952 0.000000 8 H 3.398303 2.487819 0.000000 9 H 3.836068 4.295175 2.513032 0.000000 10 H 1.090586 2.495754 4.306282 4.915204 0.000000 11 C 2.458681 4.519045 5.279879 4.668341 2.667297 12 H 3.465408 5.494316 5.963028 4.963307 3.746395 13 C 3.773008 5.264932 4.513679 2.684432 4.664792 14 H 4.643102 5.890916 4.688298 2.500216 5.605886 15 H 2.725690 4.701993 5.910862 5.607908 2.480977 16 H 4.232620 5.951919 5.490817 3.763800 4.958739 17 S 2.353440 3.523760 3.935355 3.644865 2.812385 18 O 3.013945 4.611340 5.289458 4.709291 3.122493 19 O 2.895575 3.740586 3.164654 2.332212 3.728306 11 12 13 14 15 11 C 0.000000 12 H 1.079778 0.000000 13 C 2.974814 2.743813 0.000000 14 H 4.055396 3.773057 1.080619 0.000000 15 H 1.080107 1.801180 4.054913 5.135489 0.000000 16 H 2.745433 2.139849 1.081311 1.803523 3.773319 17 S 3.640417 4.382432 4.106610 4.741966 4.038232 18 O 3.442380 4.060312 4.453412 5.200507 3.650980 19 O 4.092876 4.653358 3.454349 3.807409 4.781745 16 17 18 19 16 H 0.000000 17 S 4.680395 0.000000 18 O 4.728249 1.424646 0.000000 19 O 4.275132 1.459361 2.622858 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2930327 1.0958545 0.9334599 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.2220201986 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Exo.chk" B after Tr= -0.010006 -0.000677 -0.005708 Rot= 1.000000 0.000136 -0.000190 0.000394 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.917664725836E-02 A.U. after 19 cycles NFock= 18 Conv=0.43D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=4.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.73D-05 Max=9.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.15D-05 Max=2.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.14D-06 Max=9.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.36D-06 Max=2.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.96D-07 Max=6.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.53D-07 Max=1.56D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.41D-08 Max=2.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.10D-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 -0.000116304 -0.000065076 0.000393062 2 6 0.000350571 -0.000389094 0.000044207 3 6 0.004101211 -0.001287492 0.001777920 4 6 0.000418546 -0.000421246 0.000256576 5 6 0.000181873 -0.000197075 0.000161972 6 6 0.002213022 0.000026294 0.002517242 7 1 -0.000106605 -0.000003671 -0.000158589 8 1 -0.000174991 0.000069015 -0.000054346 9 1 0.000370321 -0.000112038 0.000152674 10 1 0.000142820 0.000001325 0.000144681 11 6 -0.000129865 -0.000055147 -0.000197229 12 1 -0.000055774 0.000014798 -0.000063923 13 6 -0.000220822 0.000198796 -0.000051658 14 1 0.000031641 0.000006296 0.000037701 15 1 0.000014859 -0.000008436 0.000004990 16 1 -0.000115177 0.000046953 -0.000090137 17 16 -0.002289670 0.001011311 -0.002723305 18 8 -0.000601417 0.000224967 0.000125622 19 8 -0.004014238 0.000939523 -0.002277460 ------------------------------------------------------------------- Cartesian Forces: Max 0.004101211 RMS 0.001112958 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 = 0.000006953 at pt 17 Maximum DWI gradient std dev = 0.041442109 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30500 NET REACTION COORDINATE UP TO THIS POINT = 0.30500 # 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 -0.172142 -1.274023 1.607728 2 6 0 0.448114 -2.056017 0.588816 3 6 0 0.998291 -1.408916 -0.493499 4 6 0 1.470863 -0.006667 -0.370348 5 6 0 0.826630 0.800213 0.700042 6 6 0 -0.196104 0.095331 1.503629 7 1 0 -0.722574 -1.786472 2.397343 8 1 0 0.349051 -3.136685 0.610653 9 1 0 1.280686 -1.949940 -1.397650 10 1 0 -0.757920 0.703803 2.213307 11 6 0 1.165088 2.069647 0.972604 12 1 0 1.923382 2.616238 0.431792 13 6 0 2.450894 0.449613 -1.163483 14 1 0 2.912024 -0.143273 -1.940390 15 1 0 0.698739 2.653977 1.752261 16 1 0 2.859296 1.448188 -1.094145 17 16 0 -1.580185 0.128603 -0.434143 18 8 0 -1.839805 1.516175 -0.614706 19 8 0 -0.785240 -0.800376 -1.214742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426329 0.000000 3 C 2.408997 1.375805 0.000000 4 C 2.866782 2.483112 1.484855 0.000000 5 C 2.474650 2.883348 2.516795 1.487221 0.000000 6 C 1.373513 2.424912 2.770895 2.510174 1.479390 7 H 1.090445 2.171160 3.385394 3.954616 3.460029 8 H 2.176077 1.085418 2.150779 3.466675 3.966766 9 H 3.405859 2.156496 1.090845 2.206315 3.488527 10 H 2.149804 3.422002 3.856768 3.485328 2.193185 11 C 3.656733 4.205051 3.778582 2.491605 1.341755 12 H 4.572546 4.902146 4.232472 2.779898 2.138404 13 C 4.186986 3.655115 2.452156 1.340790 2.496775 14 H 4.835268 4.015760 2.712512 2.135565 3.494412 15 H 4.025978 4.858030 4.651910 3.490082 2.135406 16 H 4.888780 4.574452 3.462248 2.137342 2.787600 17 S 2.849417 3.151667 3.002669 3.054711 2.744119 18 O 3.937704 4.409489 4.077455 3.652298 3.057947 19 O 2.926870 2.520043 2.017794 2.536331 2.970927 6 7 8 9 10 6 C 0.000000 7 H 2.148738 0.000000 8 H 3.397135 2.482683 0.000000 9 H 3.844667 4.294385 2.511890 0.000000 10 H 1.090650 2.497317 4.306185 4.923137 0.000000 11 C 2.456167 4.523583 5.282311 4.667820 2.665114 12 H 3.463528 5.499848 5.967129 4.960836 3.744406 13 C 3.774335 5.267871 4.519606 2.679940 4.665170 14 H 4.645284 5.892905 4.694376 2.493968 5.607069 15 H 2.721990 4.706787 5.912471 5.608623 2.477417 16 H 4.232508 5.956787 5.498066 3.759176 4.957580 17 S 2.381543 3.524247 3.933911 3.665142 2.831248 18 O 3.034452 4.607398 5.285991 4.729104 3.134976 19 O 2.922142 3.744792 3.174432 2.371287 3.743637 11 12 13 14 15 11 C 0.000000 12 H 1.079930 0.000000 13 C 2.973328 2.741794 0.000000 14 H 4.053928 3.770883 1.080620 0.000000 15 H 1.080180 1.801337 4.053496 5.134093 0.000000 16 H 2.743721 2.137465 1.081088 1.803236 3.771466 17 S 3.644600 4.383281 4.109085 4.745802 4.043682 18 O 3.443147 4.057939 4.455201 5.204910 3.652578 19 O 4.101865 4.660575 3.469534 3.824671 4.789348 16 17 18 19 16 H 0.000000 17 S 4.678236 0.000000 18 O 4.723985 1.423152 0.000000 19 O 4.284067 1.450612 2.615064 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2899719 1.0893907 0.9298003 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8260826804 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Exo.chk" B after Tr= -0.000010 -0.000032 -0.000003 Rot= 1.000000 0.000009 0.000028 -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) = 0.827816278382E-02 A.U. after 15 cycles NFock= 14 Conv=0.74D-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=1.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.95D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.20D-05 Max=9.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.98D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.59D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.07D-07 Max=5.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.34D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.38D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.08D-09 Max=4.13D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000165054 0.000109142 0.000587426 2 6 0.000617128 -0.000482842 -0.000072255 3 6 0.006248528 -0.002120552 0.003074247 4 6 0.000788234 -0.000663615 0.000566718 5 6 0.000454897 -0.000385645 0.000371682 6 6 0.003547808 -0.000280571 0.003937127 7 1 -0.000193563 -0.000033320 -0.000194163 8 1 -0.000263559 0.000050067 -0.000076285 9 1 0.000584693 -0.000175870 0.000251383 10 1 0.000244662 0.000004073 0.000249974 11 6 -0.000190752 -0.000031893 -0.000382936 12 1 -0.000101506 0.000028991 -0.000113771 13 6 -0.000335425 0.000401749 -0.000155346 14 1 0.000052041 0.000020566 0.000049772 15 1 0.000022096 -0.000009541 -0.000003469 16 1 -0.000196648 0.000087383 -0.000151256 17 16 -0.003620278 0.001437848 -0.004568820 18 8 -0.001039033 0.000503531 0.000228732 19 8 -0.006454267 0.001540502 -0.003598760 ------------------------------------------------------------------- Cartesian Forces: Max 0.006454267 RMS 0.001775801 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 = 0.000005548 at pt 14 Maximum DWI gradient std dev = 0.025529099 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 = 0.30499 NET REACTION COORDINATE UP TO THIS POINT = 0.60999 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.172996 -1.272500 1.610238 2 6 0 0.450970 -2.057575 0.587482 3 6 0 1.021278 -1.417392 -0.481102 4 6 0 1.473921 -0.009121 -0.367836 5 6 0 0.828755 0.798627 0.701586 6 6 0 -0.182661 0.093200 1.518415 7 1 0 -0.732223 -1.789086 2.390783 8 1 0 0.337505 -3.137222 0.607632 9 1 0 1.305511 -1.956812 -1.385379 10 1 0 -0.746799 0.703785 2.224518 11 6 0 1.164400 2.069662 0.971035 12 1 0 1.918830 2.617839 0.426194 13 6 0 2.449742 0.451311 -1.164266 14 1 0 2.914344 -0.142198 -1.938628 15 1 0 0.699587 2.653783 1.751853 16 1 0 2.850550 1.453159 -1.101075 17 16 0 -1.585264 0.130436 -0.440821 18 8 0 -1.842889 1.517907 -0.614026 19 8 0 -0.803636 -0.795881 -1.224799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432378 0.000000 3 C 2.412672 1.370021 0.000000 4 C 2.867270 2.480973 1.483558 0.000000 5 C 2.473604 2.883337 2.519238 1.487400 0.000000 6 C 1.368817 2.427748 2.780185 2.512504 1.479121 7 H 1.090343 2.173459 3.385357 3.955417 3.462123 8 H 2.177848 1.085780 2.147255 3.468140 3.967501 9 H 3.409983 2.152342 1.090632 2.203919 3.489293 10 H 2.147625 3.426317 3.865989 3.487138 2.193328 11 C 3.656125 4.205970 3.780044 2.491930 1.341935 12 H 4.573011 4.903073 4.232242 2.780170 2.138606 13 C 4.189051 3.654890 2.449341 1.341091 2.495923 14 H 4.837737 4.014738 2.708173 2.135396 3.493647 15 H 4.024569 4.859472 4.654465 3.490520 2.135732 16 H 4.891039 4.575420 3.459865 2.137992 2.786693 17 S 2.858246 3.160862 3.031741 3.063236 2.753009 18 O 3.939830 4.414690 4.103304 3.659733 3.063638 19 O 2.943180 2.539738 2.066318 2.557468 2.986322 6 7 8 9 10 6 C 0.000000 7 H 2.146170 0.000000 8 H 3.396429 2.478188 0.000000 9 H 3.853469 4.294169 2.510477 0.000000 10 H 1.090710 2.498453 4.306202 4.931745 0.000000 11 C 2.453691 4.528002 5.284644 4.667450 2.662616 12 H 3.461649 5.505332 5.971117 4.958365 3.742078 13 C 3.775522 5.270925 4.525343 2.675296 4.665348 14 H 4.647365 5.895209 4.700395 2.487419 5.608159 15 H 2.718353 4.711412 5.914059 5.609541 2.473446 16 H 4.232208 5.961668 5.505150 3.754447 4.956012 17 S 2.409831 3.525652 3.933686 3.688546 2.852329 18 O 3.055070 4.604201 5.283635 4.751955 3.149848 19 O 2.949797 3.750199 3.184633 2.412892 3.761651 11 12 13 14 15 11 C 0.000000 12 H 1.080053 0.000000 13 C 2.971645 2.739575 0.000000 14 H 4.052255 3.768452 1.080622 0.000000 15 H 1.080243 1.801449 4.051873 5.132476 0.000000 16 H 2.741682 2.134744 1.080898 1.802977 3.769263 17 S 3.648916 4.383784 4.111886 4.750182 4.049153 18 O 3.443928 4.054928 4.457249 5.209778 3.654009 19 O 4.111714 4.668092 3.484769 3.841904 4.797950 16 17 18 19 16 H 0.000000 17 S 4.675680 0.000000 18 O 4.719087 1.421776 0.000000 19 O 4.292617 1.443478 2.608967 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2866368 1.0826340 0.9258581 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.4042543480 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Exo.chk" B after Tr= 0.000048 -0.000031 0.000023 Rot= 1.000000 0.000018 0.000020 -0.000019 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) = 0.707706975805E-02 A.U. after 15 cycles NFock= 14 Conv=0.59D-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=1.42D-02 Max=1.43D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.71D-05 Max=9.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.82D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.05D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.20D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.16D-07 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.28D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=3.82D-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 -0.000176686 0.000041913 0.000679519 2 6 0.000677081 -0.000561849 0.000026758 3 6 0.007168096 -0.002411419 0.003707300 4 6 0.001187676 -0.000827958 0.000879704 5 6 0.000786031 -0.000549271 0.000631972 6 6 0.004267724 -0.000447642 0.004577997 7 1 -0.000219675 -0.000042577 -0.000192880 8 1 -0.000275959 0.000037311 -0.000078426 9 1 0.000750835 -0.000221345 0.000349271 10 1 0.000344226 -0.000005362 0.000337248 11 6 -0.000225448 0.000004117 -0.000553601 12 1 -0.000141388 0.000043459 -0.000159398 13 6 -0.000418513 0.000576122 -0.000253504 14 1 0.000063959 0.000037703 0.000051315 15 1 0.000024633 -0.000005986 -0.000015748 16 1 -0.000261699 0.000120927 -0.000199260 17 16 -0.004610035 0.001858928 -0.005563934 18 8 -0.001372850 0.000815246 0.000332839 19 8 -0.007568008 0.001537682 -0.004557171 ------------------------------------------------------------------- Cartesian Forces: Max 0.007568008 RMS 0.002122351 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 = 0.000003915 at pt 67 Maximum DWI gradient std dev = 0.014402139 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 = 0.30502 NET REACTION COORDINATE UP TO THIS POINT = 0.91502 # 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 -0.173728 -1.271702 1.612637 2 6 0 0.453456 -2.059234 0.586915 3 6 0 1.043446 -1.425234 -0.468850 4 6 0 1.477858 -0.011748 -0.364682 5 6 0 0.831664 0.796748 0.703786 6 6 0 -0.169085 0.091070 1.532804 7 1 0 -0.741028 -1.791452 2.385075 8 1 0 0.327479 -3.137851 0.605053 9 1 0 1.333102 -1.964537 -1.371339 10 1 0 -0.733497 0.703302 2.237327 11 6 0 1.163693 2.069785 0.969150 12 1 0 1.913522 2.619791 0.419627 13 6 0 2.448471 0.453292 -1.165244 14 1 0 2.916672 -0.140606 -1.937139 15 1 0 0.700344 2.653806 1.750987 16 1 0 2.840731 1.458758 -1.108764 17 16 0 -1.590760 0.132545 -0.447621 18 8 0 -1.846301 1.520103 -0.613178 19 8 0 -0.821653 -0.792236 -1.235596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437244 0.000000 3 C 2.416128 1.365535 0.000000 4 C 2.867928 2.479342 1.482400 0.000000 5 C 2.472915 2.883285 2.521336 1.487567 0.000000 6 C 1.365116 2.430241 2.788553 2.514646 1.478767 7 H 1.090243 2.175288 3.385757 3.956257 3.463939 8 H 2.179207 1.086100 2.144513 3.469334 3.967999 9 H 3.413894 2.148838 1.090520 2.201750 3.490313 10 H 2.145745 3.429916 3.874479 3.488816 2.193219 11 C 3.656269 4.207057 3.781198 2.492104 1.342119 12 H 4.574233 4.904391 4.231862 2.780277 2.138843 13 C 4.191438 3.655535 2.447023 1.341362 2.495055 14 H 4.840543 4.014899 2.704647 2.135277 3.492903 15 H 4.024023 4.860943 4.656605 3.490811 2.136010 16 H 4.893710 4.577191 3.457909 2.138567 2.785668 17 S 2.867848 3.170643 3.060419 3.073127 2.763158 18 O 3.942832 4.420493 4.128738 3.668562 3.070689 19 O 2.960088 2.559831 2.113570 2.579807 3.003253 6 7 8 9 10 6 C 0.000000 7 H 2.144149 0.000000 8 H 3.396060 2.474464 0.000000 9 H 3.862141 4.294488 2.508799 0.000000 10 H 1.090753 2.499137 4.306326 4.940716 0.000000 11 C 2.451390 4.532323 5.286898 4.667156 2.659864 12 H 3.459891 5.510779 5.974978 4.955857 3.739475 13 C 3.776542 5.274139 4.530880 2.670660 4.665288 14 H 4.649309 5.897931 4.706393 2.480836 5.609107 15 H 2.714982 4.715924 5.915698 5.610562 2.469189 16 H 4.231719 5.966555 5.512025 3.749779 4.954003 17 S 2.438229 3.528169 3.934876 3.714832 2.875693 18 O 3.075780 4.601907 5.282607 4.777670 3.167155 19 O 2.978273 3.756886 3.195372 2.456763 3.782274 11 12 13 14 15 11 C 0.000000 12 H 1.080151 0.000000 13 C 2.969737 2.737098 0.000000 14 H 4.050342 3.765694 1.080624 0.000000 15 H 1.080297 1.801520 4.050014 5.130606 0.000000 16 H 2.739259 2.131595 1.080749 1.802757 3.766639 17 S 3.653374 4.383891 4.115002 4.755020 4.054601 18 O 3.444702 4.051206 4.459588 5.215048 3.655128 19 O 4.122337 4.675776 3.500000 3.858997 4.807427 16 17 18 19 16 H 0.000000 17 S 4.672693 0.000000 18 O 4.713559 1.420573 0.000000 19 O 4.300711 1.437932 2.604653 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2830513 1.0756184 0.9216390 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.9585482720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Exo.chk" B after Tr= 0.000105 -0.000028 0.000048 Rot= 1.000000 0.000029 0.000011 -0.000033 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.573563549779E-02 A.U. after 15 cycles NFock= 14 Conv=0.48D-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=1.42D-02 Max=1.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=3.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.30D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=3.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.04D-07 Max=8.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.17D-08 Max=1.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.65D-09 Max=3.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000163245 -0.000073541 0.000700395 2 6 0.000655930 -0.000594282 0.000161553 3 6 0.007277920 -0.002408869 0.003955842 4 6 0.001539628 -0.000917130 0.001147792 5 6 0.001107658 -0.000673220 0.000885251 6 6 0.004551252 -0.000578140 0.004710324 7 1 -0.000215642 -0.000043664 -0.000171755 8 1 -0.000250804 0.000023774 -0.000069994 9 1 0.000847604 -0.000244030 0.000425685 10 1 0.000418556 -0.000019219 0.000395224 11 6 -0.000243113 0.000043101 -0.000694690 12 1 -0.000170770 0.000053096 -0.000193753 13 6 -0.000478939 0.000707143 -0.000337592 14 1 0.000064730 0.000056069 0.000042883 15 1 0.000021619 0.000001521 -0.000031960 16 1 -0.000305919 0.000139728 -0.000228566 17 16 -0.005166465 0.002130469 -0.006062699 18 8 -0.001596816 0.001059956 0.000427449 19 8 -0.007893183 0.001337239 -0.005061390 ------------------------------------------------------------------- Cartesian Forces: Max 0.007893183 RMS 0.002257934 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 = 0.000002580 at pt 45 Maximum DWI gradient std dev = 0.009817954 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 = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 1.22006 # 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 -0.174344 -1.271498 1.614937 2 6 0 0.455652 -2.060963 0.586980 3 6 0 1.064687 -1.432479 -0.456690 4 6 0 1.482642 -0.014515 -0.360897 5 6 0 0.835375 0.794592 0.706646 6 6 0 -0.155455 0.088839 1.546726 7 1 0 -0.749023 -1.793596 2.380175 8 1 0 0.318933 -3.138592 0.602920 9 1 0 1.362735 -1.972856 -1.355749 10 1 0 -0.718346 0.702343 2.251415 11 6 0 1.162959 2.070014 0.966954 12 1 0 1.907561 2.622006 0.412184 13 6 0 2.447067 0.455526 -1.166419 14 1 0 2.918800 -0.138452 -1.936094 15 1 0 0.700896 2.654125 1.749546 16 1 0 2.830009 1.464828 -1.117028 17 16 0 -1.596573 0.134875 -0.454593 18 8 0 -1.850020 1.522681 -0.612149 19 8 0 -0.839328 -0.789283 -1.246899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441126 0.000000 3 C 2.419245 1.362043 0.000000 4 C 2.868716 2.478130 1.481379 0.000000 5 C 2.472500 2.883177 2.523050 1.487703 0.000000 6 C 1.362178 2.432327 2.795859 2.516560 1.478366 7 H 1.090152 2.176758 3.386406 3.957137 3.465506 8 H 2.180261 1.086383 2.142368 3.470304 3.968300 9 H 3.417527 2.145870 1.090481 2.199820 3.491469 10 H 2.144083 3.432852 3.882074 3.490331 2.192913 11 C 3.657043 4.208282 3.782046 2.492118 1.342301 12 H 4.576060 4.905996 4.231339 2.780191 2.139096 13 C 4.194085 3.656892 2.445251 1.341611 2.494171 14 H 4.843672 4.016099 2.702014 2.135218 3.492178 15 H 4.024262 4.862486 4.658342 3.490951 2.136255 16 H 4.896657 4.579565 3.456413 2.139062 2.784523 17 S 2.878120 3.180913 3.088512 3.084260 2.774540 18 O 3.946548 4.426798 4.153631 3.678687 3.079071 19 O 2.977388 2.580166 2.159491 2.603231 3.021528 6 7 8 9 10 6 C 0.000000 7 H 2.142550 0.000000 8 H 3.395898 2.471473 0.000000 9 H 3.870382 4.295205 2.506960 0.000000 10 H 1.090788 2.499446 4.306537 4.949669 0.000000 11 C 2.449368 4.536557 5.289090 4.666869 2.657004 12 H 3.458346 5.516155 5.978679 4.953301 3.736745 13 C 3.777398 5.277487 4.536209 2.666207 4.665013 14 H 4.651101 5.901068 4.712402 2.474505 5.609901 15 H 2.712041 4.720400 5.917450 5.611582 2.464868 16 H 4.231067 5.971366 5.518622 3.745337 4.951627 17 S 2.466621 3.531748 3.937395 3.743277 2.900996 18 O 3.096481 4.600422 5.282822 4.805571 3.186477 19 O 3.007179 3.764633 3.206657 2.502354 3.804968 11 12 13 14 15 11 C 0.000000 12 H 1.080230 0.000000 13 C 2.967623 2.734354 0.000000 14 H 4.048208 3.762598 1.080621 0.000000 15 H 1.080341 1.801557 4.047938 5.128501 0.000000 16 H 2.736474 2.128019 1.080636 1.802570 3.763615 17 S 3.657947 4.383615 4.118317 4.760057 4.059952 18 O 3.445459 4.046875 4.462173 5.220520 3.655810 19 O 4.133507 4.683466 3.515169 3.875835 4.817472 16 17 18 19 16 H 0.000000 17 S 4.669285 0.000000 18 O 4.707539 1.419529 0.000000 19 O 4.308354 1.433610 2.601842 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2793077 1.0684234 0.9171978 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4965528255 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Exo.chk" B after Tr= 0.000149 -0.000025 0.000067 Rot= 1.000000 0.000038 0.000002 -0.000045 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.435655341715E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=3.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.97D-05 Max=8.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.50D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=7.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=9.92D-08 Max=8.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.42D-09 Max=3.46D-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 -0.000135212 -0.000184844 0.000682511 2 6 0.000607887 -0.000596819 0.000285325 3 6 0.006953535 -0.002260587 0.003971007 4 6 0.001810732 -0.000949355 0.001350742 5 6 0.001380291 -0.000753476 0.001099483 6 6 0.004556731 -0.000675929 0.004553967 7 1 -0.000197651 -0.000040793 -0.000145120 8 1 -0.000211589 0.000012074 -0.000057618 9 1 0.000881839 -0.000246580 0.000476931 10 1 0.000463686 -0.000033930 0.000423221 11 6 -0.000251645 0.000076662 -0.000797760 12 1 -0.000188664 0.000057059 -0.000215200 13 6 -0.000524219 0.000786753 -0.000401163 14 1 0.000055785 0.000072389 0.000027381 15 1 0.000013873 0.000011089 -0.000049808 16 1 -0.000329721 0.000145750 -0.000240688 17 16 -0.005384188 0.002271928 -0.006251940 18 8 -0.001728028 0.001213253 0.000506616 19 8 -0.007773442 0.001095358 -0.005217885 ------------------------------------------------------------------- Cartesian Forces: Max 0.007773442 RMS 0.002265777 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= -0.0004317435 Current lowest Hessian eigenvalue = 0.0000523239 Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001594 at pt 45 Maximum DWI gradient std dev = 0.007486176 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 = 0.30506 NET REACTION COORDINATE UP TO THIS POINT = 1.52512 # 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 -0.174842 -1.271767 1.617154 2 6 0 0.457650 -2.062747 0.587557 3 6 0 1.085004 -1.439187 -0.444583 4 6 0 1.488206 -0.017392 -0.356523 5 6 0 0.839862 0.792194 0.710137 6 6 0 -0.141834 0.086457 1.560158 7 1 0 -0.756294 -1.795549 2.375975 8 1 0 0.311730 -3.139449 0.601196 9 1 0 1.393658 -1.981505 -1.338894 10 1 0 -0.701760 0.700925 2.266413 11 6 0 1.162191 2.070343 0.964476 12 1 0 1.901086 2.624381 0.404016 13 6 0 2.445518 0.457955 -1.167780 14 1 0 2.920526 -0.135751 -1.935634 15 1 0 0.701129 2.654793 1.747452 16 1 0 2.818598 1.471183 -1.125665 17 16 0 -1.602619 0.137382 -0.461763 18 8 0 -1.854019 1.525550 -0.610940 19 8 0 -0.856711 -0.786867 -1.258525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444218 0.000000 3 C 2.421983 1.359306 0.000000 4 C 2.869596 2.477258 1.480482 0.000000 5 C 2.472294 2.883019 2.524388 1.487798 0.000000 6 C 1.359819 2.434011 2.802090 2.518230 1.477948 7 H 1.090067 2.177957 3.387170 3.958051 3.466865 8 H 2.181092 1.086631 2.140677 3.471104 3.968452 9 H 3.420838 2.143344 1.090489 2.198120 3.492652 10 H 2.142590 3.435210 3.888715 3.491665 2.192470 11 C 3.658325 4.209617 3.782619 2.491979 1.342478 12 H 4.578335 4.907786 4.230685 2.779902 2.139350 13 C 4.196912 3.658792 2.444004 1.341841 2.493274 14 H 4.847075 4.018154 2.700245 2.135215 3.491468 15 H 4.025192 4.864136 4.659726 3.490956 2.136479 16 H 4.899746 4.582342 3.455354 2.139480 2.783269 17 S 2.888969 3.191606 3.115956 3.096487 2.787085 18 O 3.950825 4.433518 4.177941 3.689968 3.088697 19 O 2.994929 2.600660 2.204150 2.627611 3.040958 6 7 8 9 10 6 C 0.000000 7 H 2.141276 0.000000 8 H 3.395850 2.469127 0.000000 9 H 3.877976 4.296175 2.505065 0.000000 10 H 1.090818 2.499472 4.306807 4.958270 0.000000 11 C 2.447677 4.540709 5.291237 4.666536 2.654177 12 H 3.457058 5.521420 5.982197 4.950697 3.734035 13 C 3.778101 5.280917 4.541326 2.662076 4.664555 14 H 4.652740 5.904567 4.718424 2.468650 5.610542 15 H 2.709615 4.724898 5.919356 5.612520 2.460694 16 H 4.230280 5.976025 5.524886 3.741253 4.948981 17 S 2.494925 3.536276 3.941096 3.773157 2.927810 18 O 3.117088 4.599604 5.284124 4.834951 3.207314 19 O 3.036234 3.773210 3.218456 2.549074 3.829193 11 12 13 14 15 11 C 0.000000 12 H 1.080297 0.000000 13 C 2.965339 2.731364 0.000000 14 H 4.045891 3.759195 1.080611 0.000000 15 H 1.080376 1.801567 4.045685 5.126205 0.000000 16 H 2.733380 2.124057 1.080552 1.802408 3.760241 17 S 3.662604 4.383000 4.121727 4.765054 4.065125 18 O 3.446194 4.042076 4.464957 5.225994 3.655951 19 O 4.145039 4.691067 3.530231 3.892294 4.827814 16 17 18 19 16 H 0.000000 17 S 4.665507 0.000000 18 O 4.701196 1.418614 0.000000 19 O 4.315593 1.430190 2.600242 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2754845 1.0611102 0.9125826 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0245446775 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Exo.chk" B after Tr= 0.000179 -0.000020 0.000079 Rot= 1.000000 0.000046 -0.000006 -0.000055 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.300028154646E-02 A.U. after 14 cycles NFock= 13 Conv=0.95D-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=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.71D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.21D-06 Max=7.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.09D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=9.50D-08 Max=8.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.98D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.21D-09 Max=3.25D-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 -0.000097555 -0.000267663 0.000646279 2 6 0.000564434 -0.000580596 0.000379277 3 6 0.006436164 -0.002056741 0.003853519 4 6 0.001992492 -0.000941210 0.001484435 5 6 0.001584561 -0.000791885 0.001259359 6 6 0.004396220 -0.000742362 0.004254108 7 1 -0.000175339 -0.000036357 -0.000120107 8 1 -0.000171257 0.000003060 -0.000045203 9 1 0.000868671 -0.000234941 0.000503733 10 1 0.000481952 -0.000046994 0.000426551 11 6 -0.000255389 0.000099914 -0.000859484 12 1 -0.000196109 0.000056002 -0.000224365 13 6 -0.000557305 0.000815090 -0.000442037 14 1 0.000040218 0.000084302 0.000008586 15 1 0.000003111 0.000020630 -0.000066835 16 1 -0.000336265 0.000141763 -0.000239280 17 16 -0.005366353 0.002314873 -0.006243141 18 8 -0.001786206 0.001282344 0.000566272 19 8 -0.007426045 0.000880770 -0.005141667 ------------------------------------------------------------------- Cartesian Forces: Max 0.007426045 RMS 0.002200664 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 = 0.000000935 at pt 45 Maximum DWI gradient std dev = 0.005972549 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 1.83019 # 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 -0.175204 -1.272396 1.619305 2 6 0 0.459548 -2.064569 0.588549 3 6 0 1.104474 -1.445431 -0.432510 4 6 0 1.494461 -0.020347 -0.351618 5 6 0 0.845065 0.789599 0.714205 6 6 0 -0.128276 0.083909 1.573107 7 1 0 -0.762947 -1.797340 2.372342 8 1 0 0.305692 -3.140414 0.599829 9 1 0 1.425210 -1.990259 -1.321069 10 1 0 -0.684159 0.699087 2.281974 11 6 0 1.161382 2.070754 0.961763 12 1 0 1.894244 2.626817 0.395307 13 6 0 2.443819 0.460504 -1.169305 14 1 0 2.921688 -0.132580 -1.935840 15 1 0 0.700952 2.655819 1.744686 16 1 0 2.806719 1.477635 -1.134491 17 16 0 -1.608835 0.140032 -0.469138 18 8 0 -1.858265 1.528630 -0.609557 19 8 0 -0.873865 -0.784849 -1.270345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446688 0.000000 3 C 2.424348 1.357137 0.000000 4 C 2.870530 2.476651 1.479695 0.000000 5 C 2.472241 2.882826 2.525393 1.487853 0.000000 6 C 1.357903 2.435334 2.807321 2.519665 1.477532 7 H 1.089988 2.178950 3.387963 3.958984 3.468050 8 H 2.181761 1.086849 2.139332 3.471777 3.968501 9 H 3.423807 2.141183 1.090526 2.196630 3.493783 10 H 2.141240 3.437084 3.894431 3.492818 2.191943 11 C 3.659983 4.211028 3.782961 2.491709 1.342647 12 H 4.580900 4.909663 4.229920 2.779424 2.139590 13 C 4.199830 3.661062 2.443216 1.342055 2.492374 14 H 4.850668 4.020853 2.699231 2.135260 3.490777 15 H 4.026691 4.865901 4.660823 3.490847 2.136689 16 H 4.902849 4.585334 3.454669 2.139828 2.781935 17 S 2.900318 3.202682 3.142782 3.109659 2.800689 18 O 3.955536 4.440585 4.201692 3.702247 3.099436 19 O 3.012624 2.621289 2.247702 2.652826 3.061379 6 7 8 9 10 6 C 0.000000 7 H 2.140253 0.000000 8 H 3.395859 2.467314 0.000000 9 H 3.884810 4.297270 2.503203 0.000000 10 H 1.090845 2.499305 4.307109 4.966280 0.000000 11 C 2.446326 4.544769 5.293342 4.666128 2.651499 12 H 3.456035 5.526527 5.985505 4.948063 3.731463 13 C 3.778666 5.284361 4.546211 2.658352 4.663957 14 H 4.654230 5.908333 4.724417 2.463405 5.611039 15 H 2.707726 4.729438 5.921422 5.613327 2.456829 16 H 4.229392 5.980456 5.530766 3.737602 4.946170 17 S 2.523088 3.541602 3.945811 3.803860 2.955704 18 O 3.137531 4.599296 5.286331 4.865186 3.229182 19 O 3.065267 3.782407 3.230726 2.596407 3.854481 11 12 13 14 15 11 C 0.000000 12 H 1.080354 0.000000 13 C 2.962938 2.728177 0.000000 14 H 4.043447 3.755550 1.080594 0.000000 15 H 1.080401 1.801558 4.043308 5.123779 0.000000 16 H 2.730056 2.119791 1.080492 1.802268 3.756599 17 S 3.667324 4.382114 4.125159 4.769819 4.070051 18 O 3.446913 4.036965 4.467901 5.231310 3.655490 19 O 4.156801 4.698540 3.545157 3.908269 4.838249 16 17 18 19 16 H 0.000000 17 S 4.661437 0.000000 18 O 4.694703 1.417794 0.000000 19 O 4.322498 1.427416 2.599590 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2716458 1.0537198 0.9078324 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.5472285214 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Exo.chk" B after Tr= 0.000196 -0.000016 0.000084 Rot= 1.000000 0.000052 -0.000013 -0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.170052602522E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-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=1.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=7.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.92D-07 Max=3.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=9.16D-08 Max=8.05D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.89D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.01D-09 Max=3.06D-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 -0.000052150 -0.000317769 0.000602547 2 6 0.000538594 -0.000552650 0.000443330 3 6 0.005861903 -0.001843738 0.003663899 4 6 0.002091578 -0.000906375 0.001554991 5 6 0.001716288 -0.000794718 0.001361961 6 6 0.004143325 -0.000778105 0.003896204 7 1 -0.000152983 -0.000031422 -0.000099377 8 1 -0.000135027 -0.000003134 -0.000034288 9 1 0.000824771 -0.000215326 0.000509854 10 1 0.000479025 -0.000057169 0.000412502 11 6 -0.000255952 0.000110937 -0.000881070 12 1 -0.000195174 0.000051413 -0.000223228 13 6 -0.000578338 0.000797953 -0.000461015 14 1 0.000021660 0.000090636 -0.000009911 15 1 -0.000008716 0.000028453 -0.000080855 16 1 -0.000329833 0.000130934 -0.000228748 17 16 -0.005202247 0.002290463 -0.006101258 18 8 -0.001789919 0.001287735 0.000604868 19 8 -0.006976807 0.000711881 -0.004930406 ------------------------------------------------------------------- Cartesian Forces: Max 0.006976807 RMS 0.002096212 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000516 at pt 34 Maximum DWI gradient std dev = 0.005107380 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 2.13528 # 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 -0.175405 -1.273290 1.621405 2 6 0 0.461447 -2.066416 0.589886 3 6 0 1.123211 -1.451286 -0.420458 4 6 0 1.501308 -0.023356 -0.346252 5 6 0 0.850897 0.786854 0.718783 6 6 0 -0.114826 0.081211 1.585595 7 1 0 -0.769067 -1.798988 2.369146 8 1 0 0.300663 -3.141463 0.598775 9 1 0 1.456888 -1.998956 -1.302543 10 1 0 -0.665914 0.696878 2.297809 11 6 0 1.160528 2.071223 0.958878 12 1 0 1.887171 2.629229 0.386255 13 6 0 2.441977 0.463090 -1.170965 14 1 0 2.922189 -0.129063 -1.936726 15 1 0 0.700309 2.657175 1.741286 16 1 0 2.794571 1.484016 -1.143365 17 16 0 -1.615179 0.142800 -0.476710 18 8 0 -1.862728 1.531855 -0.608017 19 8 0 -0.890855 -0.783114 -1.282288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448675 0.000000 3 C 2.426373 1.355400 0.000000 4 C 2.871476 2.476239 1.479003 0.000000 5 C 2.472290 2.882610 2.526123 1.487875 0.000000 6 C 1.356327 2.436355 2.811677 2.520883 1.477131 7 H 1.089913 2.179782 3.388731 3.959906 3.469087 8 H 2.182311 1.087040 2.138251 3.472350 3.968480 9 H 3.426433 2.139332 1.090577 2.195328 3.494814 10 H 2.140020 3.438566 3.899301 3.493800 2.191377 11 C 3.661888 4.212473 3.783125 2.491336 1.342803 12 H 4.583608 4.911541 4.229069 2.778788 2.139808 13 C 4.202741 3.663536 2.442793 1.342252 2.491486 14 H 4.854341 4.023972 2.698826 2.135342 3.490111 15 H 4.028623 4.867761 4.661699 3.490653 2.136888 16 H 4.905857 4.588375 3.454278 2.140114 2.780556 17 S 2.912103 3.214131 3.169078 3.123639 2.815234 18 O 3.960583 4.447957 4.224943 3.715366 3.111139 19 O 3.030441 2.642086 2.290342 2.678776 3.082659 6 7 8 9 10 6 C 0.000000 7 H 2.139423 0.000000 8 H 3.395890 2.465922 0.000000 9 H 3.890851 4.298391 2.501438 0.000000 10 H 1.090868 2.499016 4.307418 4.973565 0.000000 11 C 2.445292 4.548706 5.295389 4.665642 2.649047 12 H 3.455257 5.531416 5.988577 4.945430 3.729109 13 C 3.779112 5.287739 4.550825 2.655067 4.663264 14 H 4.655578 5.912237 4.730297 2.458819 5.611411 15 H 2.706341 4.733991 5.923618 5.613989 2.453375 16 H 4.228436 5.984594 5.536215 3.734411 4.943300 17 S 2.551069 3.547582 3.951393 3.834935 2.984302 18 O 3.157763 4.599359 5.289283 4.895800 3.251672 19 O 3.094193 3.792070 3.243443 2.643971 3.880472 11 12 13 14 15 11 C 0.000000 12 H 1.080406 0.000000 13 C 2.960479 2.724868 0.000000 14 H 4.040944 3.751757 1.080573 0.000000 15 H 1.080418 1.801536 4.040869 5.121294 0.000000 16 H 2.726598 2.115331 1.080451 1.802146 3.752792 17 S 3.672095 4.381038 4.128570 4.774229 4.074687 18 O 3.447631 4.031693 4.470979 5.236368 3.654413 19 O 4.168722 4.705905 3.559942 3.923694 4.848649 16 17 18 19 16 H 0.000000 17 S 4.657165 0.000000 18 O 4.688211 1.417038 0.000000 19 O 4.329150 1.425103 2.599666 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2678414 1.0462741 0.9029758 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0677416456 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Exo.chk" B after Tr= 0.000203 -0.000014 0.000085 Rot= 1.000000 0.000057 -0.000019 -0.000068 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.474766117520E-03 A.U. after 14 cycles NFock= 13 Conv=0.72D-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=1.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.16D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.72D-06 Max=6.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=3.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.88D-08 Max=8.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.82D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.82D-09 Max=2.89D-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 -0.000000076 -0.000339291 0.000557195 2 6 0.000533347 -0.000517282 0.000483893 3 6 0.005298174 -0.001642219 0.003437911 4 6 0.002121211 -0.000855023 0.001572689 5 6 0.001780906 -0.000770038 0.001411456 6 6 0.003844063 -0.000786289 0.003526103 7 1 -0.000131953 -0.000026488 -0.000083038 8 1 -0.000103897 -0.000006933 -0.000024963 9 1 0.000764043 -0.000192457 0.000500336 10 1 0.000461135 -0.000064132 0.000387675 11 6 -0.000253189 0.000110012 -0.000866747 12 1 -0.000188178 0.000044837 -0.000214184 13 6 -0.000586228 0.000744516 -0.000460547 14 1 0.000003292 0.000091315 -0.000025484 15 1 -0.000019878 0.000033528 -0.000090564 16 1 -0.000314602 0.000116011 -0.000213009 17 16 -0.004957472 0.002221904 -0.005868076 18 8 -0.001754523 0.001250685 0.000622863 19 8 -0.006496174 0.000587345 -0.004653508 ------------------------------------------------------------------- Cartesian Forces: Max 0.006496174 RMS 0.001972346 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 = 0.000000257 at pt 34 Maximum DWI gradient std dev = 0.004733500 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 2.44039 # 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 -0.175405 -1.274369 1.623467 2 6 0 0.463448 -2.068275 0.591521 3 6 0 1.141333 -1.456816 -0.408425 4 6 0 1.508649 -0.026394 -0.340496 5 6 0 0.857265 0.784010 0.723789 6 6 0 -0.101521 0.078388 1.597647 7 1 0 -0.774705 -1.800506 2.366283 8 1 0 0.296537 -3.142574 0.598013 9 1 0 1.488349 -2.007492 -1.283537 10 1 0 -0.647333 0.694350 2.313690 11 6 0 1.159634 2.071723 0.955897 12 1 0 1.879985 2.631556 0.377054 13 6 0 2.440009 0.465625 -1.172725 14 1 0 2.922003 -0.125357 -1.938236 15 1 0 0.699188 2.658796 1.737345 16 1 0 2.782317 1.490182 -1.152191 17 16 0 -1.621632 0.145668 -0.484455 18 8 0 -1.867379 1.535178 -0.606341 19 8 0 -0.907754 -0.781569 -1.294331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450287 0.000000 3 C 2.428101 1.353995 0.000000 4 C 2.872391 2.475960 1.478392 0.000000 5 C 2.472397 2.882380 2.526639 1.487871 0.000000 6 C 1.355019 2.437138 2.815291 2.521909 1.476754 7 H 1.089843 2.180483 3.389445 3.960787 3.469991 8 H 2.182768 1.087208 2.137377 3.472837 3.968413 9 H 3.428735 2.137746 1.090635 2.194194 3.495727 10 H 2.138920 3.439738 3.903428 3.494629 2.190807 11 C 3.663920 4.213908 3.783160 2.490891 1.342946 12 H 4.586330 4.913348 4.228164 2.778033 2.140002 13 C 4.205552 3.666062 2.442641 1.342431 2.490626 14 H 4.857972 4.027293 2.698868 2.135447 3.489480 15 H 4.030839 4.869670 4.662412 3.490401 2.137079 16 H 4.908680 4.591329 3.454102 2.140347 2.779174 17 S 2.924281 3.225962 3.194952 3.138310 2.830595 18 O 3.965901 4.455614 4.247770 3.729175 3.123650 19 O 3.048398 2.663127 2.332284 2.705383 3.104696 6 7 8 9 10 6 C 0.000000 7 H 2.138743 0.000000 8 H 3.395926 2.464850 0.000000 9 H 3.896127 4.299471 2.499812 0.000000 10 H 1.090888 2.498660 4.307717 4.980073 0.000000 11 C 2.444533 4.552474 5.297349 4.665095 2.646863 12 H 3.454690 5.536027 5.991387 4.942844 3.727017 13 C 3.779457 5.290967 4.555117 2.652215 4.662519 14 H 4.656789 5.916136 4.735951 2.454878 5.611680 15 H 2.705394 4.738491 5.925884 5.614512 2.450375 16 H 4.227446 5.988381 5.541187 3.731666 4.940463 17 S 2.578840 3.554095 3.957733 3.866085 3.013292 18 O 3.177744 4.599698 5.292860 4.926460 3.274459 19 O 3.122991 3.802109 3.256629 2.691526 3.906913 11 12 13 14 15 11 C 0.000000 12 H 1.080453 0.000000 13 C 2.958030 2.721525 0.000000 14 H 4.038454 3.747925 1.080548 0.000000 15 H 1.080429 1.801504 4.038436 5.118819 0.000000 16 H 2.723109 2.110812 1.080423 1.802040 3.748934 17 S 3.676920 4.379858 4.131951 4.778238 4.079021 18 O 3.448373 4.026394 4.474185 5.241136 3.652759 19 O 4.180776 4.713219 3.574605 3.938562 4.858954 16 17 18 19 16 H 0.000000 17 S 4.652780 0.000000 18 O 4.681843 1.416328 0.000000 19 O 4.335630 1.423126 2.600293 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2641090 1.0387794 0.8980318 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5879395031 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Exo.chk" B after Tr= 0.000204 -0.000015 0.000085 Rot= 1.000000 0.000061 -0.000024 -0.000072 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.669144049027E-03 A.U. after 14 cycles NFock= 13 Conv=0.69D-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=1.59D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.50D-06 Max=6.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.66D-07 Max=3.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.63D-08 Max=7.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.75D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.64D-09 Max=2.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057372 -0.000339241 0.000513925 2 6 0.000546811 -0.000477704 0.000508601 3 6 0.004773440 -0.001459311 0.003196572 4 6 0.002096018 -0.000794211 0.001548436 5 6 0.001788586 -0.000725981 0.001415392 6 6 0.003526459 -0.000771813 0.003166233 7 1 -0.000112341 -0.000021828 -0.000070159 8 1 -0.000077135 -0.000008998 -0.000016726 9 1 0.000696302 -0.000169280 0.000480104 10 1 0.000433615 -0.000068068 0.000356996 11 6 -0.000246077 0.000098918 -0.000822555 12 1 -0.000177146 0.000037481 -0.000199554 13 6 -0.000579893 0.000665241 -0.000443804 14 1 -0.000012599 0.000087082 -0.000036687 15 1 -0.000029152 0.000035526 -0.000095463 16 1 -0.000294000 0.000099075 -0.000194959 17 16 -0.004675911 0.002124977 -0.005573744 18 8 -0.001691884 0.001187979 0.000622204 19 8 -0.006022464 0.000500155 -0.004354812 ------------------------------------------------------------------- Cartesian Forces: Max 0.006022464 RMS 0.001840765 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 = 0.000000100 at pt 33 Maximum DWI gradient std dev = 0.004683257 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 2.74550 # 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 -0.175160 -1.275569 1.625509 2 6 0 0.465650 -2.070133 0.593430 3 6 0 1.158951 -1.462077 -0.396415 4 6 0 1.516392 -0.029443 -0.334424 5 6 0 0.864069 0.781109 0.729142 6 6 0 -0.088397 0.075473 1.609285 7 1 0 -0.779871 -1.801905 2.363689 8 1 0 0.293268 -3.143730 0.597550 9 1 0 1.519372 -2.015805 -1.264225 10 1 0 -0.628666 0.691556 2.329440 11 6 0 1.158711 2.072220 0.952898 12 1 0 1.872787 2.633758 0.367882 13 6 0 2.437950 0.468030 -1.174547 14 1 0 2.921174 -0.121626 -1.940267 15 1 0 0.697612 2.660591 1.732992 16 1 0 2.770094 1.496023 -1.160910 17 16 0 -1.628188 0.148620 -0.492349 18 8 0 -1.872190 1.538563 -0.604557 19 8 0 -0.924638 -0.780135 -1.306485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451605 0.000000 3 C 2.429571 1.352846 0.000000 4 C 2.873241 2.475760 1.477852 0.000000 5 C 2.472528 2.882141 2.526998 1.487848 0.000000 6 C 1.353921 2.437735 2.818292 2.522768 1.476403 7 H 1.089777 2.181074 3.390087 3.961597 3.470770 8 H 2.183152 1.087356 2.136664 3.473240 3.968311 9 H 3.430736 2.136390 1.090693 2.193211 3.496521 10 H 2.137935 3.440666 3.906916 3.495323 2.190258 11 C 3.665966 4.215287 3.783107 2.490406 1.343075 12 H 4.588959 4.915027 4.227242 2.777209 2.140170 13 C 4.208181 3.668512 2.442670 1.342592 2.489809 14 H 4.861443 4.030620 2.699207 2.135566 3.488890 15 H 4.033192 4.871567 4.663003 3.490114 2.137259 16 H 4.911250 4.594088 3.454069 2.140537 2.777829 17 S 2.936823 3.238200 3.220511 3.153574 2.846652 18 O 3.971454 4.463559 4.270243 3.743541 3.136814 19 O 3.066555 2.684524 2.373734 2.732593 3.127416 6 7 8 9 10 6 C 0.000000 7 H 2.138179 0.000000 8 H 3.395959 2.464014 0.000000 9 H 3.900695 4.300468 2.498350 0.000000 10 H 1.090904 2.498276 4.307995 4.985809 0.000000 11 C 2.443998 4.556016 5.299189 4.664510 2.644961 12 H 3.454294 5.540301 5.993913 4.940355 3.725201 13 C 3.779715 5.293967 4.559035 2.649766 4.661761 14 H 4.657862 5.919891 4.741258 2.451530 5.611865 15 H 2.704802 4.742848 5.928142 5.614916 2.447829 16 H 4.226455 5.991776 5.545644 3.729332 4.937741 17 S 2.606371 3.561059 3.964775 3.897135 3.042419 18 O 3.197444 4.600257 5.296993 4.956953 3.297288 19 O 3.151678 3.812498 3.270355 2.738950 3.933627 11 12 13 14 15 11 C 0.000000 12 H 1.080496 0.000000 13 C 2.955655 2.718248 0.000000 14 H 4.036042 3.744170 1.080522 0.000000 15 H 1.080435 1.801466 4.036073 5.116424 0.000000 16 H 2.719695 2.106373 1.080406 1.801946 3.745140 17 S 3.681818 4.378668 4.135322 4.781861 4.083074 18 O 3.449177 4.021187 4.477525 5.245635 3.650612 19 O 4.192980 4.720567 3.589194 3.952921 4.869159 16 17 18 19 16 H 0.000000 17 S 4.648371 0.000000 18 O 4.675697 1.415652 0.000000 19 O 4.342019 1.421403 2.601330 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604769 1.0312310 0.8930115 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1087202682 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Exo.chk" B after Tr= 0.000203 -0.000017 0.000085 Rot= 1.000000 0.000063 -0.000028 -0.000074 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.172901890801E-02 A.U. after 14 cycles NFock= 13 Conv=0.62D-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=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.04D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.01D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.29D-06 Max=6.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.45D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.41D-08 Max=7.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.69D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.46D-09 Max=2.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000118560 -0.000324917 0.000475349 2 6 0.000575169 -0.000436702 0.000524162 3 6 0.004296218 -0.001295816 0.002952219 4 6 0.002029639 -0.000728731 0.001492323 5 6 0.001751013 -0.000669776 0.001382507 6 6 0.003207204 -0.000740118 0.002826355 7 1 -0.000093908 -0.000017643 -0.000059575 8 1 -0.000053661 -0.000010007 -0.000008996 9 1 0.000627673 -0.000147350 0.000453202 10 1 0.000400470 -0.000069387 0.000323735 11 6 -0.000233386 0.000080162 -0.000755380 12 1 -0.000163590 0.000030194 -0.000181328 13 6 -0.000559011 0.000570385 -0.000414159 14 1 -0.000024712 0.000079121 -0.000043156 15 1 -0.000035848 0.000034692 -0.000095741 16 1 -0.000270508 0.000081601 -0.000176397 17 16 -0.004385121 0.002010294 -0.005241387 18 8 -0.001611009 0.001111448 0.000605703 19 8 -0.005575191 0.000442551 -0.004059436 ------------------------------------------------------------------- Cartesian Forces: Max 0.005575191 RMS 0.001708376 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 = 0.000000007 at pt 19 Maximum DWI gradient std dev = 0.004813962 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.05061 # 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 -0.174619 -1.276841 1.627554 2 6 0 0.468149 -2.071982 0.595611 3 6 0 1.176155 -1.467108 -0.384434 4 6 0 1.524448 -0.032483 -0.328107 5 6 0 0.871212 0.778191 0.734756 6 6 0 -0.075488 0.072499 1.620518 7 1 0 -0.784540 -1.803193 2.361332 8 1 0 0.290862 -3.144919 0.597425 9 1 0 1.549824 -2.023862 -1.244741 10 1 0 -0.610121 0.688547 2.344915 11 6 0 1.157782 2.072686 0.949961 12 1 0 1.865671 2.635806 0.358908 13 6 0 2.435841 0.470233 -1.176387 14 1 0 2.919794 -0.118026 -1.942683 15 1 0 0.695640 2.662464 1.728379 16 1 0 2.758014 1.501451 -1.169488 17 16 0 -1.634853 0.151641 -0.500363 18 8 0 -1.877136 1.541988 -0.602693 19 8 0 -0.941586 -0.778746 -1.318781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452690 0.000000 3 C 2.430821 1.351900 0.000000 4 C 2.873998 2.475596 1.477373 0.000000 5 C 2.472652 2.881893 2.527241 1.487813 0.000000 6 C 1.352995 2.438191 2.820787 2.523481 1.476081 7 H 1.089715 2.181570 3.390650 3.962312 3.471427 8 H 2.183474 1.087488 2.136081 3.473558 3.968182 9 H 3.432466 2.135235 1.090747 2.192363 3.497203 10 H 2.137058 3.441403 3.909857 3.495900 2.189747 11 C 3.667936 4.216566 3.783000 2.489907 1.343187 12 H 4.591410 4.916539 4.226333 2.776362 2.140313 13 C 4.210565 3.670782 2.442803 1.342736 2.489050 14 H 4.864652 4.033787 2.699711 2.135689 3.488349 15 H 4.035546 4.873386 4.663501 3.489812 2.137427 16 H 4.913521 4.596572 3.454118 2.140691 2.776558 17 S 2.949725 3.250889 3.245853 3.169347 2.863293 18 O 3.977231 4.471809 4.292422 3.758342 3.150488 19 O 3.085001 2.706420 2.414886 2.760375 3.150763 6 7 8 9 10 6 C 0.000000 7 H 2.137705 0.000000 8 H 3.395985 2.463349 0.000000 9 H 3.904623 4.301361 2.497064 0.000000 10 H 1.090916 2.497891 4.308243 4.990807 0.000000 11 C 2.443634 4.559278 5.300871 4.663917 2.643334 12 H 3.454026 5.544189 5.996140 4.938011 3.723652 13 C 3.779900 5.296676 4.562529 2.647680 4.661021 14 H 4.658800 5.923379 4.746105 2.448704 5.611984 15 H 2.704475 4.746962 5.930312 5.615222 2.445705 16 H 4.225491 5.994752 5.549556 3.727361 4.935198 17 S 2.633633 3.568432 3.972509 3.927987 3.071474 18 O 3.216831 4.601026 5.301660 4.987141 3.319952 19 O 3.180287 3.823269 3.284745 2.786201 3.960491 11 12 13 14 15 11 C 0.000000 12 H 1.080535 0.000000 13 C 2.953413 2.715130 0.000000 14 H 4.033770 3.740600 1.080495 0.000000 15 H 1.080438 1.801426 4.033837 5.114165 0.000000 16 H 2.716454 2.102149 1.080395 1.801863 3.741520 17 S 3.686823 4.377566 4.138727 4.785167 4.086896 18 O 3.450087 4.016182 4.481022 5.249930 3.648087 19 O 4.205378 4.728054 3.603781 3.966870 4.879305 16 17 18 19 16 H 0.000000 17 S 4.644028 0.000000 18 O 4.669852 1.415004 0.000000 19 O 4.348405 1.419877 2.602661 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2569657 1.0236166 0.8879192 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6302992847 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Exo.chk" B after Tr= 0.000202 -0.000023 0.000087 Rot= 1.000000 0.000065 -0.000030 -0.000075 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.270600805425E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-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=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.40D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.90D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.41D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.22D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.63D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.30D-09 Max=2.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000181678 -0.000302752 0.000443261 2 6 0.000614067 -0.000396715 0.000535698 3 6 0.003865831 -0.001150020 0.002712007 4 6 0.001933795 -0.000661897 0.001413224 5 6 0.001679546 -0.000607375 0.001321528 6 6 0.002896036 -0.000696299 0.002509909 7 1 -0.000076447 -0.000014079 -0.000050349 8 1 -0.000032599 -0.000010523 -0.000001348 9 1 0.000561567 -0.000127333 0.000422575 10 1 0.000364468 -0.000068540 0.000289918 11 6 -0.000214148 0.000056499 -0.000672219 12 1 -0.000148539 0.000023454 -0.000161106 13 6 -0.000524282 0.000469021 -0.000374856 14 1 -0.000032589 0.000068754 -0.000045294 15 1 -0.000039742 0.000031619 -0.000092050 16 1 -0.000245771 0.000064599 -0.000158274 17 16 -0.004101284 0.001885123 -0.004889160 18 8 -0.001518759 0.001028927 0.000576563 19 8 -0.005162829 0.000407539 -0.003780026 ------------------------------------------------------------------- Cartesian Forces: Max 0.005162829 RMS 0.001579293 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 = 0.000000048 at pt 70 Maximum DWI gradient std dev = 0.005026713 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 3.35573 # 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 -0.173729 -1.278152 1.629631 2 6 0 0.471039 -2.073819 0.598075 3 6 0 1.193015 -1.471942 -0.372493 4 6 0 1.532738 -0.035496 -0.321615 5 6 0 0.878602 0.775290 0.740549 6 6 0 -0.062828 0.069499 1.631348 7 1 0 -0.788661 -1.804384 2.359215 8 1 0 0.289370 -3.146143 0.597699 9 1 0 1.579622 -2.031646 -1.225195 10 1 0 -0.591876 0.685377 2.359988 11 6 0 1.156877 2.073089 0.947166 12 1 0 1.858724 2.637684 0.350278 13 6 0 2.433739 0.472176 -1.178203 14 1 0 2.917995 -0.114696 -1.945334 15 1 0 0.693356 2.664314 1.723663 16 1 0 2.746177 1.506402 -1.177895 17 16 0 -1.641643 0.154719 -0.508470 18 8 0 -1.882195 1.545436 -0.600779 19 8 0 -0.958677 -0.777344 -1.331265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453589 0.000000 3 C 2.431882 1.351113 0.000000 4 C 2.874646 2.475438 1.476949 0.000000 5 C 2.472750 2.881636 2.527404 1.487771 0.000000 6 C 1.352208 2.438540 2.822864 2.524068 1.475789 7 H 1.089658 2.181984 3.391134 3.962917 3.471968 8 H 2.183744 1.087604 2.135602 3.473791 3.968027 9 H 3.433953 2.134257 1.090795 2.191637 3.497781 10 H 2.136285 3.441989 3.912329 3.496375 2.189286 11 C 3.669754 4.217711 3.782863 2.489420 1.343283 12 H 4.593624 4.917858 4.225470 2.775536 2.140435 13 C 4.212656 3.672798 2.442982 1.342861 2.488361 14 H 4.867522 4.036668 2.700278 2.135807 3.487860 15 H 4.037786 4.875067 4.663920 3.489514 2.137579 16 H 4.915466 4.598729 3.454203 2.140818 2.775391 17 S 2.963000 3.264085 3.271056 3.185561 2.880416 18 O 3.983244 4.480398 4.314349 3.773467 3.164536 19 O 3.103846 2.728973 2.455909 2.788707 3.174694 6 7 8 9 10 6 C 0.000000 7 H 2.137303 0.000000 8 H 3.396002 2.462805 0.000000 9 H 3.907979 4.302140 2.495956 0.000000 10 H 1.090923 2.497526 4.308457 4.995114 0.000000 11 C 2.443391 4.562215 5.302366 4.663338 2.641960 12 H 3.453850 5.547652 5.998062 4.935855 3.722349 13 C 3.780023 5.299049 4.565565 2.645912 4.660322 14 H 4.659602 5.926507 4.750406 2.446332 5.612051 15 H 2.704330 4.750744 5.932320 5.615451 2.443957 16 H 4.224577 5.997294 5.552910 3.725705 4.932880 17 S 2.660591 3.576211 3.980968 3.958591 3.100268 18 O 3.235874 4.602030 5.306878 5.016931 3.342270 19 O 3.208858 3.834496 3.299959 2.833282 3.987411 11 12 13 14 15 11 C 0.000000 12 H 1.080570 0.000000 13 C 2.951354 2.712254 0.000000 14 H 4.031687 3.737310 1.080469 0.000000 15 H 1.080439 1.801383 4.031778 5.112090 0.000000 16 H 2.713466 2.098258 1.080389 1.801789 3.738166 17 S 3.691983 4.376659 4.142229 4.788263 4.090564 18 O 3.451161 4.011483 4.484707 5.254112 3.645324 19 O 4.218032 4.735795 3.618455 3.980549 4.889460 16 17 18 19 16 H 0.000000 17 S 4.639844 0.000000 18 O 4.664378 1.414384 0.000000 19 O 4.354878 1.418512 2.604190 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2535896 1.0159199 0.8827536 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1524407354 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Exo.chk" B after Tr= 0.000204 -0.000031 0.000092 Rot= 1.000000 0.000067 -0.000031 -0.000075 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.360322785377E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-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=1.71D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=7.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.91D-06 Max=6.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.37D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.05D-08 Max=7.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.58D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.14D-09 Max=2.84D-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 0.000244864 -0.000277803 0.000418618 2 6 0.000659272 -0.000359706 0.000546598 3 6 0.003478003 -0.001019568 0.002479927 4 6 0.001818153 -0.000596063 0.001318762 5 6 0.001584316 -0.000543382 0.001240556 6 6 0.002598483 -0.000644674 0.002217498 7 1 -0.000059881 -0.000011241 -0.000041825 8 1 -0.000013401 -0.000010955 0.000006426 9 1 0.000499648 -0.000109414 0.000390187 10 1 0.000327450 -0.000065945 0.000256767 11 6 -0.000187931 0.000030530 -0.000579620 12 1 -0.000132650 0.000017482 -0.000140139 13 6 -0.000477382 0.000368495 -0.000328864 14 1 -0.000036389 0.000057223 -0.000043931 15 1 -0.000040943 0.000027054 -0.000085287 16 1 -0.000220821 0.000048759 -0.000140988 17 16 -0.003833024 0.001754648 -0.004531256 18 8 -0.001420399 0.000945405 0.000538040 19 8 -0.004787366 0.000389156 -0.003521470 ------------------------------------------------------------------- Cartesian Forces: Max 0.004787366 RMS 0.001455972 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 = 0.000000077 at pt 69 Maximum DWI gradient std dev = 0.005257987 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 3.66084 # 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 -0.172435 -1.279482 1.631778 2 6 0 0.474410 -2.075646 0.600852 3 6 0 1.209576 -1.476598 -0.360608 4 6 0 1.541188 -0.038468 -0.315016 5 6 0 0.886154 0.772432 0.746444 6 6 0 -0.050457 0.066500 1.641763 7 1 0 -0.792163 -1.805496 2.357369 8 1 0 0.288870 -3.147411 0.598454 9 1 0 1.608702 -2.039146 -1.205688 10 1 0 -0.574097 0.682097 2.374540 11 6 0 1.156041 2.073405 0.944583 12 1 0 1.852042 2.639379 0.342128 13 6 0 2.431705 0.473818 -1.179949 14 1 0 2.915928 -0.111742 -1.948069 15 1 0 0.690864 2.666056 1.719000 16 1 0 2.734679 1.510834 -1.186100 17 16 0 -1.648579 0.157839 -0.516648 18 8 0 -1.887347 1.548896 -0.598845 19 8 0 -0.975988 -0.775878 -1.343984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454336 0.000000 3 C 2.432779 1.350457 0.000000 4 C 2.875175 2.475263 1.476572 0.000000 5 C 2.472808 2.881368 2.527509 1.487725 0.000000 6 C 1.351535 2.438805 2.824593 2.524547 1.475526 7 H 1.089603 2.182325 3.391539 3.963403 3.472397 8 H 2.183969 1.087709 2.135208 3.473939 3.967848 9 H 3.435222 2.133433 1.090835 2.191020 3.498266 10 H 2.135607 3.442452 3.914395 3.496763 2.188879 11 C 3.671367 4.218696 3.782712 2.488962 1.343364 12 H 4.595561 4.918970 4.224674 2.774767 2.140538 13 C 4.214430 3.674510 2.443163 1.342969 2.487748 14 H 4.870001 4.039174 2.700834 2.135917 3.487427 15 H 4.039823 4.876561 4.664270 3.489229 2.137713 16 H 4.917074 4.600528 3.454291 2.140921 2.774348 17 S 2.976680 3.277856 3.296177 3.202156 2.897929 18 O 3.989527 4.489373 4.336047 3.788817 3.178837 19 O 3.123216 2.752352 2.496944 2.817574 3.199176 6 7 8 9 10 6 C 0.000000 7 H 2.136958 0.000000 8 H 3.396007 2.462347 0.000000 9 H 3.910823 4.302804 2.495022 0.000000 10 H 1.090926 2.497191 4.308633 4.998780 0.000000 11 C 2.443228 4.564793 5.303650 4.662793 2.640813 12 H 3.453732 5.550669 5.999679 4.933918 3.721264 13 C 3.780092 5.301058 4.568124 2.644426 4.659680 14 H 4.660269 5.929211 4.754103 2.444352 5.612077 15 H 2.704296 4.754121 5.934107 5.615617 2.442530 16 H 4.223730 5.999403 5.555705 3.724321 4.930818 17 S 2.687205 3.584425 3.990218 3.988909 3.128629 18 O 3.254533 4.603322 5.312696 5.046252 3.364072 19 O 3.237421 3.846287 3.316188 2.880208 4.014302 11 12 13 14 15 11 C 0.000000 12 H 1.080600 0.000000 13 C 2.949514 2.709683 0.000000 14 H 4.029827 3.734371 1.080445 0.000000 15 H 1.080438 1.801339 4.029931 5.110232 0.000000 16 H 2.710792 2.094790 1.080385 1.801722 3.735147 17 S 3.697361 4.376058 4.145905 4.791280 4.094174 18 O 3.452462 4.007196 4.488617 5.258286 3.642475 19 O 4.231017 4.743913 3.633321 3.994122 4.899712 16 17 18 19 16 H 0.000000 17 S 4.635915 0.000000 18 O 4.659339 1.413791 0.000000 19 O 4.361540 1.417283 2.605835 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2503575 1.0081239 0.8775096 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6746509986 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Exo.chk" B after Tr= 0.000210 -0.000042 0.000101 Rot= 1.000000 0.000068 -0.000031 -0.000074 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.442495061242E-02 A.U. after 14 cycles NFock= 13 Conv=0.44D-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=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.81D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.73D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.29D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.89D-08 Max=7.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.53D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.00D-09 Max=2.83D-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 0.000306321 -0.000253682 0.000401558 2 6 0.000706849 -0.000327039 0.000558660 3 6 0.003127614 -0.000902212 0.002258042 4 6 0.001690456 -0.000532939 0.001215366 5 6 0.001473896 -0.000481148 0.001146746 6 6 0.002317645 -0.000588684 0.001948701 7 1 -0.000044250 -0.000009182 -0.000033622 8 1 0.000004181 -0.000011554 0.000014373 9 1 0.000442578 -0.000093553 0.000357262 10 1 0.000290630 -0.000061974 0.000225026 11 6 -0.000154955 0.000004486 -0.000483333 12 1 -0.000116355 0.000012339 -0.000119379 13 6 -0.000420734 0.000274260 -0.000278836 14 1 -0.000036657 0.000045568 -0.000040033 15 1 -0.000039771 0.000021725 -0.000076421 16 1 -0.000196294 0.000034534 -0.000124641 17 16 -0.003584130 0.001622725 -0.004178544 18 8 -0.001319989 0.000863932 0.000493195 19 8 -0.004447034 0.000382401 -0.003284121 ------------------------------------------------------------------- Cartesian Forces: Max 0.004447034 RMS 0.001339833 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 = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005465095 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.96595 # 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 -0.170682 -1.280823 1.634038 2 6 0 0.478343 -2.077472 0.603978 3 6 0 1.225860 -1.481088 -0.348801 4 6 0 1.549729 -0.041382 -0.308373 5 6 0 0.893789 0.769640 0.752367 6 6 0 -0.038419 0.063528 1.651745 7 1 0 -0.794968 -1.806550 2.355844 8 1 0 0.289458 -3.148742 0.599784 9 1 0 1.637001 -2.046350 -1.186316 10 1 0 -0.556941 0.678760 2.388452 11 6 0 1.155326 2.073610 0.942277 12 1 0 1.845727 2.640879 0.334574 13 6 0 2.429808 0.475131 -1.181579 14 1 0 2.913754 -0.109241 -1.950748 15 1 0 0.688282 2.667618 1.714528 16 1 0 2.723614 1.514722 -1.194060 17 16 0 -1.655681 0.160991 -0.524875 18 8 0 -1.892573 1.552358 -0.596921 19 8 0 -0.993585 -0.774304 -1.356981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454959 0.000000 3 C 2.433534 1.349905 0.000000 4 C 2.875585 2.475058 1.476238 0.000000 5 C 2.472821 2.881087 2.527572 1.487677 0.000000 6 C 1.350958 2.439004 2.826026 2.524932 1.475292 7 H 1.089553 2.182602 3.391869 3.963770 3.472721 8 H 2.184154 1.087803 2.134885 3.474006 3.967646 9 H 3.436298 2.132747 1.090866 2.190501 3.498665 10 H 2.135018 3.442815 3.916105 3.497075 2.188527 11 C 3.672745 4.219506 3.782557 2.488548 1.343430 12 H 4.597201 4.919873 4.223960 2.774079 2.140624 13 C 4.215877 3.675896 2.443317 1.343061 2.487214 14 H 4.872067 4.041260 2.701330 2.136016 3.487050 15 H 4.041594 4.877835 4.664555 3.488968 2.137827 16 H 4.918349 4.601960 3.454360 2.141006 2.773443 17 S 2.990811 3.292277 3.321250 3.219081 2.915750 18 O 3.996123 4.498785 4.357520 3.804301 3.193280 19 O 3.143235 2.776722 2.538091 2.846963 3.224173 6 7 8 9 10 6 C 0.000000 7 H 2.136660 0.000000 8 H 3.395998 2.461952 0.000000 9 H 3.913209 4.303356 2.494252 0.000000 10 H 1.090923 2.496895 4.308770 5.001857 0.000000 11 C 2.443113 4.566997 5.304714 4.662294 2.639866 12 H 3.453647 5.553235 6.001001 4.932219 3.720369 13 C 3.780117 5.302698 4.570208 2.643186 4.659105 14 H 4.660807 5.931459 4.757174 2.442713 5.612070 15 H 2.704315 4.757047 5.935634 5.615732 2.441375 16 H 4.222960 6.001090 5.557957 3.723173 4.929024 17 S 2.713432 3.593130 4.000344 4.018907 3.156389 18 O 3.272766 4.604978 5.319182 5.075035 3.385194 19 O 3.265997 3.858763 3.333630 2.926980 4.041080 11 12 13 14 15 11 C 0.000000 12 H 1.080625 0.000000 13 C 2.947915 2.707458 0.000000 14 H 4.028213 3.731826 1.080424 0.000000 15 H 1.080438 1.801296 4.028317 5.108611 0.000000 16 H 2.708472 2.091802 1.080383 1.801661 3.732510 17 S 3.703027 4.375883 4.149839 4.794359 4.097837 18 O 3.454059 4.003429 4.492796 5.262559 3.639699 19 O 4.244411 4.752528 3.648489 4.007763 4.910160 16 17 18 19 16 H 0.000000 17 S 4.632346 0.000000 18 O 4.654801 1.413228 0.000000 19 O 4.368496 1.416173 2.607532 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2472738 1.0002132 0.8721803 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1963456657 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Exo.chk" B after Tr= 0.000220 -0.000054 0.000114 Rot= 1.000000 0.000068 -0.000030 -0.000073 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517610775069E-02 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.21D-07 Max=3.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.74D-08 Max=7.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.48D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.87D-09 Max=2.81D-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 0.000364359 -0.000232622 0.000391524 2 6 0.000753252 -0.000299423 0.000572339 3 6 0.002809910 -0.000796200 0.002047347 4 6 0.001556768 -0.000473735 0.001108288 5 6 0.001355273 -0.000422931 0.001046152 6 6 0.002055301 -0.000530988 0.001702905 7 1 -0.000029661 -0.000007898 -0.000025570 8 1 0.000020193 -0.000012427 0.000022375 9 1 0.000390495 -0.000079623 0.000324542 10 1 0.000254850 -0.000056964 0.000195172 11 6 -0.000116096 -0.000019881 -0.000388089 12 1 -0.000099974 0.000008006 -0.000099535 13 6 -0.000357212 0.000189947 -0.000227105 14 1 -0.000034131 0.000034564 -0.000034523 15 1 -0.000036659 0.000016256 -0.000066363 16 1 -0.000172591 0.000022203 -0.000109228 17 16 -0.003355400 0.001492281 -0.003839104 18 8 -0.001220638 0.000786275 0.000444746 19 8 -0.004138039 0.000383160 -0.003065876 ------------------------------------------------------------------- Cartesian Forces: Max 0.004138039 RMS 0.001231623 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 = 0.000000093 at pt 69 Maximum DWI gradient std dev = 0.005616312 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 4.27106 # 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 -0.168419 -1.282177 1.636457 2 6 0 0.482913 -2.079310 0.607494 3 6 0 1.241868 -1.485416 -0.337104 4 6 0 1.558297 -0.044226 -0.301746 5 6 0 0.901436 0.766930 0.758255 6 6 0 -0.026758 0.060606 1.661269 7 1 0 -0.796991 -1.807575 2.354702 8 1 0 0.291231 -3.150162 0.601785 9 1 0 1.664452 -2.053244 -1.167182 10 1 0 -0.540559 0.675418 2.401615 11 6 0 1.154791 2.073687 0.940301 12 1 0 1.839887 2.642170 0.327713 13 6 0 2.428114 0.476103 -1.183047 14 1 0 2.911630 -0.107235 -1.953245 15 1 0 0.685736 2.668946 1.710367 16 1 0 2.713080 1.518055 -1.201719 17 16 0 -1.662974 0.164160 -0.533136 18 8 0 -1.897857 1.555816 -0.595033 19 8 0 -1.011521 -0.772585 -1.370290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455479 0.000000 3 C 2.434165 1.349441 0.000000 4 C 2.875882 2.474820 1.475942 0.000000 5 C 2.472785 2.880794 2.527601 1.487630 0.000000 6 C 1.350462 2.439148 2.827205 2.525236 1.475083 7 H 1.089505 2.182826 3.392131 3.964025 3.472948 8 H 2.184305 1.087887 2.134620 3.473997 3.967422 9 H 3.437201 2.132180 1.090888 2.190069 3.498984 10 H 2.134510 3.443093 3.917503 3.497319 2.188231 11 C 3.673873 4.220138 3.782402 2.488183 1.343482 12 H 4.598543 4.920572 4.223336 2.773488 2.140697 13 C 4.217005 3.676952 2.443430 1.343137 2.486761 14 H 4.873720 4.042911 2.701739 2.136101 3.486729 15 H 4.043070 4.878873 4.664776 3.488734 2.137921 16 H 4.919306 4.603035 3.454397 2.141074 2.772678 17 S 3.005448 3.307420 3.346287 3.236287 2.933806 18 O 4.003087 4.508690 4.378755 3.819837 3.207768 19 O 3.164021 2.802230 2.579411 2.876848 3.249648 6 7 8 9 10 6 C 0.000000 7 H 2.136401 0.000000 8 H 3.395975 2.461601 0.000000 9 H 3.915187 4.303803 2.493634 0.000000 10 H 1.090916 2.496641 4.308866 5.004397 0.000000 11 C 2.443021 4.568827 5.305556 4.661846 2.639091 12 H 3.453579 5.555361 6.002046 4.930761 3.719637 13 C 3.780102 5.303975 4.571836 2.642163 4.658599 14 H 4.661223 5.933248 4.759629 2.441373 5.612036 15 H 2.704347 4.759505 5.936884 5.615804 2.440445 16 H 4.222271 6.002378 5.559697 3.722230 4.927496 17 S 2.739222 3.602398 4.011445 4.048538 3.183388 18 O 3.290527 4.607087 5.326416 5.103207 3.405475 19 O 3.294588 3.872052 3.352479 2.973579 4.067651 11 12 13 14 15 11 C 0.000000 12 H 1.080645 0.000000 13 C 2.946564 2.705597 0.000000 14 H 4.026849 3.729695 1.080405 0.000000 15 H 1.080438 1.801254 4.026945 5.107233 0.000000 16 H 2.706518 2.089320 1.080379 1.801605 3.730270 17 S 3.709058 4.376257 4.154118 4.797642 4.101669 18 O 3.456024 4.000295 4.497285 5.267034 3.637153 19 O 4.258286 4.761753 3.664064 4.021646 4.920900 16 17 18 19 16 H 0.000000 17 S 4.629242 0.000000 18 O 4.650832 1.412696 0.000000 19 O 4.375854 1.415171 2.609228 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2443392 0.9921768 0.8667580 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7169899642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Exo.chk" B after Tr= 0.000235 -0.000067 0.000130 Rot= 1.000000 0.000068 -0.000029 -0.000072 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.586196527433E-02 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=7.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.41D-06 Max=6.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.28D-06 Max=1.38D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.15D-07 Max=3.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.60D-08 Max=7.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.44D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.74D-09 Max=2.78D-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 0.000417434 -0.000215681 0.000387412 2 6 0.000795332 -0.000276942 0.000587061 3 6 0.002520943 -0.000700211 0.001848316 4 6 0.001421759 -0.000419233 0.001001662 5 6 0.001233975 -0.000370085 0.000943696 6 6 0.001812576 -0.000473640 0.001479625 7 1 -0.000016246 -0.000007330 -0.000017654 8 1 0.000034548 -0.000013561 0.000030218 9 1 0.000343308 -0.000067502 0.000292500 10 1 0.000220745 -0.000051239 0.000167530 11 6 -0.000072802 -0.000041329 -0.000297540 12 1 -0.000083804 0.000004430 -0.000081113 13 6 -0.000289848 0.000117575 -0.000175709 14 1 -0.000029597 0.000024728 -0.000028183 15 1 -0.000032084 0.000011109 -0.000055880 16 1 -0.000149993 0.000011897 -0.000094737 17 16 -0.003145935 0.001365591 -0.003518638 18 8 -0.001124668 0.000713334 0.000394973 19 8 -0.003855643 0.000388088 -0.002863539 ------------------------------------------------------------------- Cartesian Forces: Max 0.003855643 RMS 0.001131614 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 = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005688130 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 4.57616 # 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 -0.165601 -1.283551 1.639083 2 6 0 0.488178 -2.081176 0.611441 3 6 0 1.257584 -1.489582 -0.325556 4 6 0 1.566833 -0.046990 -0.295188 5 6 0 0.909031 0.764314 0.764051 6 6 0 -0.015521 0.057753 1.670310 7 1 0 -0.798152 -1.808603 2.354013 8 1 0 0.294277 -3.151698 0.604551 9 1 0 1.690976 -2.059815 -1.148399 10 1 0 -0.525089 0.672125 2.413923 11 6 0 1.154497 2.073625 0.938697 12 1 0 1.834633 2.643239 0.321624 13 6 0 2.426689 0.476734 -1.184312 14 1 0 2.909703 -0.105739 -1.955456 15 1 0 0.683351 2.670007 1.706615 16 1 0 2.703171 1.520841 -1.209012 17 16 0 -1.670477 0.167335 -0.541418 18 8 0 -1.903189 1.559263 -0.593208 19 8 0 -1.029827 -0.770694 -1.383927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455912 0.000000 3 C 2.434689 1.349049 0.000000 4 C 2.876076 2.474548 1.475679 0.000000 5 C 2.472704 2.880489 2.527604 1.487584 0.000000 6 C 1.350035 2.439248 2.828166 2.525470 1.474900 7 H 1.089461 2.183002 3.392332 3.964177 3.473089 8 H 2.184426 1.087962 2.134406 3.473923 3.967179 9 H 3.437952 2.131716 1.090900 2.189713 3.499229 10 H 2.134076 3.443300 3.918628 3.497506 2.187984 11 C 3.674756 4.220598 3.782249 2.487871 1.343522 12 H 4.599599 4.921081 4.222800 2.772996 2.140757 13 C 4.217835 3.677698 2.443495 1.343198 2.486385 14 H 4.874981 4.044143 2.702053 2.136174 3.486460 15 H 4.044243 4.879676 4.664938 3.488528 2.137995 16 H 4.919971 4.603778 3.454398 2.141129 2.772048 17 S 3.020647 3.323353 3.371278 3.253727 2.952032 18 O 4.010478 4.519138 4.399725 3.835351 3.222216 19 O 3.185671 2.828992 2.620916 2.907188 3.275550 6 7 8 9 10 6 C 0.000000 7 H 2.136175 0.000000 8 H 3.395937 2.461285 0.000000 9 H 3.916802 4.304155 2.493152 0.000000 10 H 1.090905 2.496430 4.308922 5.006453 0.000000 11 C 2.442937 4.570301 5.306188 4.661448 2.638466 12 H 3.453515 5.557073 6.002836 4.929535 3.719045 13 C 3.780053 5.304914 4.573044 2.641334 4.658161 14 H 4.661528 5.934598 4.761507 2.440297 5.611982 15 H 2.704369 4.761504 5.937859 5.615837 2.439701 16 H 4.221659 6.003299 5.560971 3.721466 4.926219 17 S 2.764531 3.612312 4.023616 4.077743 3.209481 18 O 3.307770 4.609744 5.334476 5.130690 3.424764 19 O 3.323177 3.886273 3.372903 3.019946 4.093916 11 12 13 14 15 11 C 0.000000 12 H 1.080659 0.000000 13 C 2.945454 2.704093 0.000000 14 H 4.025729 3.727969 1.080389 0.000000 15 H 1.080439 1.801213 4.025809 5.106092 0.000000 16 H 2.704924 2.087339 1.080376 1.801554 3.728423 17 S 3.715529 4.377298 4.158823 4.801263 4.105792 18 O 3.458431 3.997904 4.502123 5.271800 3.634987 19 O 4.272704 4.771685 3.680139 4.035927 4.932023 16 17 18 19 16 H 0.000000 17 S 4.626712 0.000000 18 O 4.647498 1.412197 0.000000 19 O 4.383720 1.414267 2.610880 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2415514 0.9840093 0.8612363 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2362103694 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Exo.chk" B after Tr= 0.000255 -0.000080 0.000150 Rot= 1.000000 0.000068 -0.000027 -0.000070 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648789195850E-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=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.26D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.08D-07 Max=3.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.48D-08 Max=7.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.63D-09 Max=2.76D-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 0.000464213 -0.000202979 0.000387766 2 6 0.000830379 -0.000259125 0.000601545 3 6 0.002257666 -0.000613377 0.001661264 4 6 0.001288982 -0.000369883 0.000898596 5 6 0.001114272 -0.000323244 0.000843209 6 6 0.001590274 -0.000418259 0.001278522 7 1 -0.000004134 -0.000007370 -0.000009958 8 1 0.000047096 -0.000014847 0.000037637 9 1 0.000300814 -0.000057014 0.000261496 10 1 0.000188840 -0.000045123 0.000142329 11 6 -0.000026948 -0.000059115 -0.000214284 12 1 -0.000068154 0.000001540 -0.000064442 13 6 -0.000221593 0.000057857 -0.000126418 14 1 -0.000023806 0.000016336 -0.000021630 15 1 -0.000026524 0.000006580 -0.000045576 16 1 -0.000128712 0.000003630 -0.000081192 17 16 -0.002953999 0.001244361 -0.003220825 18 8 -0.001033742 0.000645490 0.000345668 19 8 -0.003594923 0.000394540 -0.002673707 ------------------------------------------------------------------- Cartesian Forces: Max 0.003594923 RMS 0.001039734 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 = 0.000000083 at pt 69 Maximum DWI gradient std dev = 0.005667175 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 4.88125 # 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 -0.162192 -1.284959 1.641964 2 6 0 0.494176 -2.083086 0.615852 3 6 0 1.272977 -1.493585 -0.314199 4 6 0 1.575282 -0.049664 -0.288748 5 6 0 0.916518 0.761800 0.769707 6 6 0 -0.004747 0.054985 1.678849 7 1 0 -0.798382 -1.809665 2.353847 8 1 0 0.298659 -3.153378 0.608156 9 1 0 1.716491 -2.066044 -1.130080 10 1 0 -0.510650 0.668928 2.425293 11 6 0 1.154506 2.073415 0.937496 12 1 0 1.830072 2.644075 0.316365 13 6 0 2.425592 0.477039 -1.185336 14 1 0 2.908102 -0.104742 -1.957298 15 1 0 0.681250 2.670786 1.703348 16 1 0 2.693978 1.523097 -1.215869 17 16 0 -1.678208 0.170505 -0.549713 18 8 0 -1.908556 1.562692 -0.591468 19 8 0 -1.048514 -0.768608 -1.397889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456273 0.000000 3 C 2.435120 1.348717 0.000000 4 C 2.876181 2.474246 1.475447 0.000000 5 C 2.472583 2.880177 2.527584 1.487539 0.000000 6 C 1.349667 2.439310 2.828938 2.525644 1.474738 7 H 1.089419 2.183138 3.392479 3.964239 3.473156 8 H 2.184521 1.088031 2.134233 3.473794 3.966922 9 H 3.438571 2.131343 1.090905 2.189422 3.499408 10 H 2.133706 3.443448 3.919516 3.497642 2.187783 11 C 3.675411 4.220899 3.782098 2.487607 1.343549 12 H 4.600395 4.921419 4.222345 2.772600 2.140808 13 C 4.218398 3.678163 2.443514 1.343247 2.486079 14 H 4.875890 4.044995 2.702275 2.136236 3.486239 15 H 4.045130 4.880260 4.665043 3.488350 2.138051 16 H 4.920375 4.604225 3.454363 2.141171 2.771543 17 S 3.036466 3.340129 3.396197 3.271356 2.970370 18 O 4.018348 4.530170 4.420392 3.850774 3.236552 19 O 3.208254 2.857078 2.662574 2.937921 3.301814 6 7 8 9 10 6 C 0.000000 7 H 2.135978 0.000000 8 H 3.395885 2.460996 0.000000 9 H 3.918100 4.304424 2.492791 0.000000 10 H 1.090890 2.496261 4.308943 5.008084 0.000000 11 C 2.442853 4.571448 5.306628 4.661097 2.637966 12 H 3.453448 5.558409 6.003402 4.928522 3.718570 13 C 3.779977 5.305548 4.573881 2.640672 4.657787 14 H 4.661734 5.935551 4.762870 2.439453 5.611910 15 H 2.704367 4.763077 5.938577 5.615834 2.439111 16 H 4.221121 6.003896 5.561838 3.720857 4.925171 17 S 2.789319 3.622958 4.036937 4.106453 3.234544 18 O 3.324456 4.613043 5.343427 5.157402 3.442935 19 O 3.351727 3.901524 3.395029 3.065994 4.119773 11 12 13 14 15 11 C 0.000000 12 H 1.080669 0.000000 13 C 2.944570 2.702923 0.000000 14 H 4.024835 3.726619 1.080375 0.000000 15 H 1.080441 1.801173 4.024891 5.105169 0.000000 16 H 2.703665 2.085825 1.080371 1.801507 3.726941 17 S 3.722515 4.379117 4.164030 4.805340 4.110319 18 O 3.461346 3.996360 4.507345 5.276933 3.633338 19 O 4.287705 4.782398 3.696787 4.050737 4.943600 16 17 18 19 16 H 0.000000 17 S 4.624854 0.000000 18 O 4.644865 1.411732 0.000000 19 O 4.392186 1.413453 2.612460 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2389056 0.9757121 0.8556116 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7538681839 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Exo.chk" B after Tr= 0.000279 -0.000094 0.000171 Rot= 1.000000 0.000067 -0.000024 -0.000068 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.705917876400E-02 A.U. after 13 cycles NFock= 12 Conv=0.94D-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=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=7.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.12D-06 Max=5.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.03D-07 Max=3.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.36D-08 Max=7.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.36D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.73D-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 0.000503588 -0.000193911 0.000390956 2 6 0.000856241 -0.000245102 0.000614080 3 6 0.002017746 -0.000535132 0.001486544 4 6 0.001161152 -0.000325780 0.000801272 5 6 0.000999381 -0.000282477 0.000747558 6 6 0.001388985 -0.000366159 0.001099341 7 1 0.000006572 -0.000007867 -0.000002613 8 1 0.000057688 -0.000016114 0.000044336 9 1 0.000262777 -0.000048047 0.000231840 10 1 0.000159592 -0.000038939 0.000119710 11 6 0.000019359 -0.000072944 -0.000139984 12 1 -0.000053344 -0.000000738 -0.000049709 13 6 -0.000155152 0.000010494 -0.000080682 14 1 -0.000017410 0.000009478 -0.000015307 15 1 -0.000020428 0.000002819 -0.000035866 16 1 -0.000108936 -0.000002696 -0.000068662 17 16 -0.002777594 0.001129896 -0.002947602 18 8 -0.000948939 0.000582737 0.000298133 19 8 -0.003351280 0.000400481 -0.002493344 ------------------------------------------------------------------- Cartesian Forces: Max 0.003351280 RMS 0.000955658 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 = 0.000000075 at pt 69 Maximum DWI gradient std dev = 0.005550563 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 5.18634 # 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 -0.158169 -1.286415 1.645139 2 6 0 0.500922 -2.085054 0.620748 3 6 0 1.288010 -1.497422 -0.303082 4 6 0 1.583595 -0.052242 -0.282466 5 6 0 0.923851 0.759393 0.775187 6 6 0 0.005533 0.052317 1.686873 7 1 0 -0.797628 -1.810794 2.354269 8 1 0 0.304405 -3.155224 0.612654 9 1 0 1.740917 -2.071920 -1.112340 10 1 0 -0.497329 0.665869 2.435665 11 6 0 1.154871 2.073057 0.936714 12 1 0 1.826292 2.644669 0.311966 13 6 0 2.424871 0.477040 -1.186087 14 1 0 2.906932 -0.104212 -1.958712 15 1 0 0.679541 2.671282 1.700616 16 1 0 2.685579 1.524854 -1.222225 17 16 0 -1.686178 0.173657 -0.558018 18 8 0 -1.913954 1.566094 -0.589835 19 8 0 -1.067567 -0.766317 -1.412155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456572 0.000000 3 C 2.435472 1.348437 0.000000 4 C 2.876210 2.473924 1.475242 0.000000 5 C 2.472431 2.879861 2.527546 1.487495 0.000000 6 C 1.349350 2.439342 2.829551 2.525769 1.474597 7 H 1.089379 2.183242 3.392581 3.964227 3.473162 8 H 2.184592 1.088093 2.134095 3.473624 3.966655 9 H 3.439075 2.131046 1.090904 2.189187 3.499526 10 H 2.133395 3.443545 3.920204 3.497737 2.187622 11 C 3.675866 4.221063 3.781949 2.487388 1.343568 12 H 4.600963 4.921609 4.221960 2.772288 2.140850 13 C 4.218733 3.678391 2.443491 1.343285 2.485835 14 H 4.876493 4.045520 2.702416 2.136287 3.486061 15 H 4.045763 4.880651 4.665097 3.488196 2.138089 16 H 4.920560 4.604424 3.454298 2.141203 2.771149 17 S 3.052952 3.357778 3.421007 3.289130 2.988775 18 O 4.026747 4.541808 4.440713 3.866050 3.250721 19 O 3.231803 2.886507 2.704311 2.968966 3.328363 6 7 8 9 10 6 C 0.000000 7 H 2.135806 0.000000 8 H 3.395819 2.460730 0.000000 9 H 3.919124 4.304623 2.492533 0.000000 10 H 1.090873 2.496129 4.308932 5.009348 0.000000 11 C 2.442766 4.572309 5.306903 4.660784 2.637574 12 H 3.453378 5.559416 6.003775 4.927692 3.718194 13 C 3.779879 5.305922 4.574405 2.640157 4.657467 14 H 4.661857 5.936160 4.763795 2.438813 5.611824 15 H 2.704339 4.764273 5.939070 5.615799 2.438648 16 H 4.220647 6.004214 5.562365 3.720383 4.924319 17 S 2.813564 3.634416 4.051462 4.134594 3.258492 18 O 3.340561 4.617066 5.353311 5.183265 3.459897 19 O 3.380189 3.917875 3.418923 3.111602 4.145123 11 12 13 14 15 11 C 0.000000 12 H 1.080675 0.000000 13 C 2.943884 2.702050 0.000000 14 H 4.024141 3.725602 1.080364 0.000000 15 H 1.080443 1.801137 4.024167 5.104441 0.000000 16 H 2.702704 2.084730 1.080365 1.801463 3.725786 17 S 3.730081 4.381806 4.169800 4.809970 4.115359 18 O 3.464830 3.995749 4.512976 5.282489 3.632330 19 O 4.303308 4.793938 3.714049 4.066171 4.955685 16 17 18 19 16 H 0.000000 17 S 4.623760 0.000000 18 O 4.642986 1.411303 0.000000 19 O 4.401322 1.412721 2.613948 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2363950 0.9672933 0.8498836 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2700861029 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Exo.chk" B after Tr= 0.000306 -0.000106 0.000195 Rot= 1.000000 0.000067 -0.000021 -0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758089178947E-02 A.U. after 13 cycles NFock= 12 Conv=0.93D-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=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.03D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.24D-08 Max=7.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.32D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-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 0.000534791 -0.000187446 0.000395369 2 6 0.000871462 -0.000233756 0.000622905 3 6 0.001799400 -0.000465090 0.001324533 4 6 0.001040291 -0.000286832 0.000711143 5 6 0.000891662 -0.000247477 0.000658781 6 6 0.001209090 -0.000318369 0.000941738 7 1 0.000015804 -0.000008651 0.000004217 8 1 0.000066180 -0.000017176 0.000050045 9 1 0.000228935 -0.000040457 0.000203840 10 1 0.000133355 -0.000032998 0.000099735 11 6 0.000063993 -0.000082883 -0.000075521 12 1 -0.000039709 -0.000002477 -0.000036979 13 6 -0.000092829 -0.000025490 -0.000039645 14 1 -0.000010959 0.000004098 -0.000009525 15 1 -0.000014189 -0.000000146 -0.000027028 16 1 -0.000090816 -0.000007259 -0.000057223 17 16 -0.002614794 0.001023044 -0.002699461 18 8 -0.000870866 0.000524929 0.000253215 19 8 -0.003120801 0.000404435 -0.002320138 ------------------------------------------------------------------- Cartesian Forces: Max 0.003120801 RMS 0.000878883 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 = 0.000000066 at pt 69 Maximum DWI gradient std dev = 0.005347803 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 5.49142 # 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 -0.153525 -1.287933 1.648640 2 6 0 0.508406 -2.087092 0.626136 3 6 0 1.302642 -1.501088 -0.292250 4 6 0 1.591732 -0.054721 -0.276375 5 6 0 0.930999 0.757093 0.780464 6 6 0 0.015306 0.049755 1.694387 7 1 0 -0.795858 -1.812017 2.355329 8 1 0 0.311502 -3.157247 0.618065 9 1 0 1.764187 -2.077432 -1.095283 10 1 0 -0.485168 0.662978 2.445019 11 6 0 1.155636 2.072553 0.936358 12 1 0 1.823361 2.645019 0.308435 13 6 0 2.424561 0.476767 -1.186545 14 1 0 2.906270 -0.104104 -1.959663 15 1 0 0.678318 2.671506 1.698451 16 1 0 2.678035 1.526151 -1.228023 17 16 0 -1.694397 0.176783 -0.566333 18 8 0 -1.919378 1.569462 -0.588326 19 8 0 -1.086943 -0.763816 -1.426682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456819 0.000000 3 C 2.435757 1.348200 0.000000 4 C 2.876180 2.473591 1.475060 0.000000 5 C 2.472256 2.879546 2.527492 1.487454 0.000000 6 C 1.349076 2.439349 2.830031 2.525853 1.474474 7 H 1.089342 2.183318 3.392647 3.964157 3.473119 8 H 2.184645 1.088150 2.133986 3.473425 3.966385 9 H 3.439482 2.130812 1.090897 2.188997 3.499594 10 H 2.133133 3.443604 3.920725 3.497798 2.187494 11 C 3.676154 4.221112 3.781798 2.487207 1.343578 12 H 4.601341 4.921678 4.221632 2.772048 2.140885 13 C 4.218882 3.678428 2.443436 1.343314 2.485646 14 H 4.876848 4.045782 2.702490 2.136331 3.485922 15 H 4.046183 4.880879 4.665106 3.488062 2.138113 16 H 4.920568 4.604424 3.454208 2.141225 2.770849 17 S 3.070144 3.376308 3.445667 3.307010 3.007212 18 O 4.035711 4.554058 4.460645 3.881131 3.264686 19 O 3.256313 2.917235 2.746020 3.000221 3.355107 6 7 8 9 10 6 C 0.000000 7 H 2.135656 0.000000 8 H 3.395743 2.460483 0.000000 9 H 3.919919 4.304764 2.492359 0.000000 10 H 1.090855 2.496031 4.308894 5.010307 0.000000 11 C 2.442677 4.572930 5.307041 4.660501 2.637271 12 H 3.453305 5.560148 6.003989 4.927014 3.717900 13 C 3.779764 5.306081 4.574680 2.639764 4.657193 14 H 4.661912 5.936487 4.764367 2.438346 5.611728 15 H 2.704289 4.765151 5.939373 5.615734 2.438288 16 H 4.220230 6.004307 5.562620 3.720020 4.923632 17 S 2.837265 3.646752 4.067209 4.162100 3.281289 18 O 3.356082 4.621883 5.364139 5.208214 3.475608 19 O 3.408507 3.935360 3.444583 3.156637 4.169885 11 12 13 14 15 11 C 0.000000 12 H 1.080676 0.000000 13 C 2.943369 2.701429 0.000000 14 H 4.023617 3.724867 1.080355 0.000000 15 H 1.080446 1.801102 4.023611 5.103879 0.000000 16 H 2.701999 2.083995 1.080359 1.801422 3.724910 17 S 3.738277 4.385434 4.176179 4.815227 4.121003 18 O 3.468930 3.996135 4.519032 5.288503 3.632062 19 O 4.319504 4.806314 3.731940 4.082284 4.968304 16 17 18 19 16 H 0.000000 17 S 4.623504 0.000000 18 O 4.641906 1.410906 0.000000 19 O 4.411176 1.412065 2.615335 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2340115 0.9587665 0.8440559 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7852264044 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Exo.chk" B after Tr= 0.000336 -0.000118 0.000219 Rot= 1.000000 0.000065 -0.000019 -0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.805775660734E-02 A.U. after 13 cycles NFock= 12 Conv=0.87D-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=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=7.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.92D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.13D-08 Max=7.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-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 0.000557407 -0.000182379 0.000399539 2 6 0.000875269 -0.000223937 0.000626433 3 6 0.001601238 -0.000402939 0.001175623 4 6 0.000927893 -0.000252723 0.000629007 5 6 0.000792736 -0.000217675 0.000578182 6 6 0.001050621 -0.000275636 0.000805164 7 1 0.000023538 -0.000009543 0.000010379 8 1 0.000072518 -0.000017866 0.000054535 9 1 0.000198991 -0.000034104 0.000177779 10 1 0.000110401 -0.000027564 0.000082411 11 6 0.000105042 -0.000089281 -0.000021130 12 1 -0.000027519 -0.000003766 -0.000026225 13 6 -0.000036479 -0.000051531 -0.000004030 14 1 -0.000004878 0.000000057 -0.000004471 15 1 -0.000008154 -0.000002362 -0.000019217 16 1 -0.000074483 -0.000010299 -0.000046952 17 16 -0.002463952 0.000924357 -0.002475703 18 8 -0.000799697 0.000471761 0.000211356 19 8 -0.002900492 0.000405428 -0.002152680 ------------------------------------------------------------------- Cartesian Forces: Max 0.002900492 RMS 0.000808796 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 = 0.000000058 at pt 68 Maximum DWI gradient std dev = 0.005081258 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 5.79650 # 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 -0.148265 -1.289522 1.652491 2 6 0 0.516591 -2.089202 0.632004 3 6 0 1.316838 -1.504584 -0.281741 4 6 0 1.599662 -0.057100 -0.270497 5 6 0 0.937940 0.754896 0.785526 6 6 0 0.024580 0.047303 1.701410 7 1 0 -0.793064 -1.813354 2.357063 8 1 0 0.319888 -3.159451 0.624372 9 1 0 1.786251 -2.082577 -1.078993 10 1 0 -0.474160 0.660275 2.453371 11 6 0 1.156831 2.071911 0.936423 12 1 0 1.821310 2.645129 0.305750 13 6 0 2.424683 0.476255 -1.186699 14 1 0 2.906163 -0.104363 -1.960139 15 1 0 0.677649 2.671479 1.696864 16 1 0 2.671384 1.527034 -1.233223 17 16 0 -1.702872 0.179873 -0.574663 18 8 0 -1.924828 1.572788 -0.586959 19 8 0 -1.106584 -0.761109 -1.441413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457024 0.000000 3 C 2.435987 1.348000 0.000000 4 C 2.876108 2.473255 1.474898 0.000000 5 C 2.472066 2.879236 2.527424 1.487414 0.000000 6 C 1.348840 2.439336 2.830402 2.525906 1.474366 7 H 1.089306 2.183373 3.392685 3.964043 3.473040 8 H 2.184681 1.088201 2.133901 3.473210 3.966115 9 H 3.439811 2.130631 1.090887 2.188844 3.499617 10 H 2.132914 3.443631 3.921113 3.497831 2.187392 11 C 3.676310 4.221071 3.781645 2.487055 1.343582 12 H 4.601566 4.921649 4.221345 2.771864 2.140913 13 C 4.218889 3.678323 2.443356 1.343336 2.485501 14 H 4.877010 4.045843 2.702516 2.136368 3.485815 15 H 4.046434 4.880979 4.665077 3.487946 2.138125 16 H 4.920442 4.604277 3.454102 2.141240 2.770627 17 S 3.088064 3.395698 3.470137 3.324967 3.025666 18 O 4.045261 4.566900 4.480154 3.895987 3.278431 19 O 3.281743 2.949167 2.787574 3.031574 3.381954 6 7 8 9 10 6 C 0.000000 7 H 2.135525 0.000000 8 H 3.395657 2.460255 0.000000 9 H 3.920525 4.304861 2.492254 0.000000 10 H 1.090835 2.495960 4.308834 5.011017 0.000000 11 C 2.442587 4.573357 5.307070 4.660241 2.637040 12 H 3.453231 5.560657 6.004076 4.926454 3.717675 13 C 3.779638 5.306077 4.574767 2.639473 4.656958 14 H 4.661916 5.936595 4.764670 2.438022 5.611624 15 H 2.704222 4.765772 5.939526 5.615642 2.438013 16 H 4.219863 6.004227 5.562673 3.719750 4.923078 17 S 2.860450 3.660017 4.084156 4.188915 3.302954 18 O 3.371043 4.627539 5.375887 5.232199 3.490089 19 O 3.436626 3.953977 3.471936 3.200956 4.194000 11 12 13 14 15 11 C 0.000000 12 H 1.080675 0.000000 13 C 2.942994 2.701014 0.000000 14 H 4.023232 3.724361 1.080347 0.000000 15 H 1.080449 1.801070 4.023192 5.103454 0.000000 16 H 2.701504 2.083555 1.080353 1.801383 3.724265 17 S 3.747144 4.390042 4.183197 4.821155 4.127325 18 O 3.473678 3.997549 4.525518 5.294991 3.632610 19 O 4.336260 4.819502 3.750439 4.099089 4.981459 16 17 18 19 16 H 0.000000 17 S 4.624138 0.000000 18 O 4.641650 1.410542 0.000000 19 O 4.421762 1.411475 2.616618 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2317460 0.9501495 0.8381351 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2998263646 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Exo.chk" B after Tr= 0.000366 -0.000128 0.000242 Rot= 1.000000 0.000064 -0.000016 -0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849407879457E-02 A.U. after 13 cycles NFock= 12 Conv=0.87D-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=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.17D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.87D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.03D-08 Max=7.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.26D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000571405 -0.000177596 0.000402257 2 6 0.000867664 -0.000214596 0.000623556 3 6 0.001422009 -0.000348348 0.001040031 4 6 0.000824972 -0.000223045 0.000555216 5 6 0.000703630 -0.000192385 0.000506514 6 6 0.000913243 -0.000238370 0.000688769 7 1 0.000029791 -0.000010388 0.000015741 8 1 0.000076714 -0.000018076 0.000057657 9 1 0.000172638 -0.000028829 0.000153905 10 1 0.000090841 -0.000022823 0.000067662 11 6 0.000140953 -0.000092643 0.000023412 12 1 -0.000016998 -0.000004681 -0.000017356 13 6 0.000012586 -0.000069239 0.000025782 14 1 0.000000524 -0.000002839 -0.000000237 15 1 -0.000002584 -0.000003932 -0.000012491 16 1 -0.000060007 -0.000012099 -0.000037884 17 16 -0.002323723 0.000834044 -0.002274779 18 8 -0.000735289 0.000422921 0.000172703 19 8 -0.002688370 0.000402924 -0.001990456 ------------------------------------------------------------------- Cartesian Forces: Max 0.002688370 RMS 0.000744749 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 = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.004780424 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 6.10158 # 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 -0.142410 -1.291188 1.656703 2 6 0 0.525417 -2.091385 0.638321 3 6 0 1.330571 -1.507912 -0.271587 4 6 0 1.607367 -0.059382 -0.264845 5 6 0 0.944672 0.752796 0.790375 6 6 0 0.033386 0.044957 1.707980 7 1 0 -0.789262 -1.814819 2.359488 8 1 0 0.329462 -3.161824 0.631526 9 1 0 1.807086 -2.087362 -1.063533 10 1 0 -0.464244 0.657765 2.460782 11 6 0 1.158467 2.071142 0.936890 12 1 0 1.820139 2.645011 0.303868 13 6 0 2.425240 0.475538 -1.186549 14 1 0 2.906625 -0.104932 -1.960150 15 1 0 0.677577 2.671224 1.695851 16 1 0 2.665641 1.527550 -1.237805 17 16 0 -1.711607 0.182922 -0.583018 18 8 0 -1.930308 1.576064 -0.585750 19 8 0 -1.126412 -0.758205 -1.456284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457192 0.000000 3 C 2.436174 1.347830 0.000000 4 C 2.876006 2.472926 1.474755 0.000000 5 C 2.471871 2.878934 2.527347 1.487376 0.000000 6 C 1.348636 2.439308 2.830685 2.525934 1.474272 7 H 1.089272 2.183411 3.392704 3.963901 3.472937 8 H 2.184703 1.088248 2.133836 3.472991 3.965850 9 H 3.440075 2.130493 1.090876 2.188720 3.499605 10 H 2.132730 3.443634 3.921397 3.497844 2.187312 11 C 3.676367 4.220962 3.781489 2.486927 1.343581 12 H 4.601676 4.921546 4.221089 2.771723 2.140936 13 C 4.218795 3.678121 2.443262 1.343352 2.485394 14 H 4.877032 4.045763 2.702507 2.136400 3.485735 15 H 4.046557 4.880980 4.665018 3.487842 2.138128 16 H 4.920224 4.604030 3.453985 2.141249 2.770467 17 S 3.106724 3.415907 3.494389 3.342983 3.044139 18 O 4.055405 4.580297 4.499215 3.910602 3.291960 19 O 3.308024 2.982160 2.828839 3.062912 3.408811 6 7 8 9 10 6 C 0.000000 7 H 2.135411 0.000000 8 H 3.395565 2.460045 0.000000 9 H 3.920981 4.304925 2.492201 0.000000 10 H 1.090816 2.495910 4.308759 5.011533 0.000000 11 C 2.442501 4.573633 5.307017 4.659996 2.636868 12 H 3.453158 5.560992 6.004066 4.925984 3.717503 13 C 3.779506 5.305953 4.574722 2.639262 4.656753 14 H 4.661883 5.936545 4.764782 2.437814 5.611515 15 H 2.704146 4.766195 5.939564 5.615527 2.437805 16 H 4.219537 6.004023 5.562585 3.719553 4.922626 17 S 2.883176 3.674239 4.102244 4.215007 3.323569 18 O 3.385496 4.634059 5.388497 5.255196 3.503424 19 O 3.464501 3.973691 3.500843 3.244430 4.217445 11 12 13 14 15 11 C 0.000000 12 H 1.080672 0.000000 13 C 2.942730 2.700760 0.000000 14 H 4.022958 3.724032 1.080340 0.000000 15 H 1.080451 1.801041 4.022884 5.103140 0.000000 16 H 2.701178 2.083351 1.080346 1.801347 3.723805 17 S 3.756703 4.395643 4.190868 4.827776 4.134379 18 O 3.479090 3.999990 4.532430 5.301947 3.634026 19 O 4.353522 4.833443 3.769497 4.116557 4.995129 16 17 18 19 16 H 0.000000 17 S 4.625696 0.000000 18 O 4.642227 1.410206 0.000000 19 O 4.433065 1.410945 2.617802 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2295889 0.9414615 0.8321305 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.8145085191 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Exo.chk" B after Tr= 0.000396 -0.000137 0.000266 Rot= 1.000000 0.000062 -0.000014 -0.000057 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.889370661736E-02 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.83D-07 Max=3.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.93D-08 Max=7.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.60D-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 0.000577150 -0.000172244 0.000402661 2 6 0.000849280 -0.000204953 0.000613727 3 6 0.001260567 -0.000300882 0.000917753 4 6 0.000732079 -0.000197302 0.000489751 5 6 0.000624806 -0.000170903 0.000444004 6 6 0.000796141 -0.000206630 0.000591336 7 1 0.000034634 -0.000011062 0.000020218 8 1 0.000078863 -0.000017772 0.000059355 9 1 0.000149546 -0.000024470 0.000132379 10 1 0.000074651 -0.000018878 0.000055389 11 6 0.000170665 -0.000093539 0.000058692 12 1 -0.000008253 -0.000005296 -0.000010229 13 6 0.000053621 -0.000080265 0.000049808 14 1 0.000005054 -0.000004795 0.000003152 15 1 0.000002337 -0.000004970 -0.000006847 16 1 -0.000047420 -0.000012938 -0.000030027 17 16 -0.002193004 0.000751996 -0.002094559 18 8 -0.000677274 0.000378123 0.000137181 19 8 -0.002483445 0.000396779 -0.001833743 ------------------------------------------------------------------- Cartesian Forces: Max 0.002483445 RMS 0.000686107 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 68 Maximum DWI gradient std dev = 0.004474219 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 6.40667 # 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 -0.135991 -1.292933 1.661277 2 6 0 0.534804 -2.093632 0.645045 3 6 0 1.343822 -1.511076 -0.261806 4 6 0 1.614840 -0.061570 -0.259417 5 6 0 0.951205 0.750785 0.795024 6 6 0 0.041776 0.042711 1.714156 7 1 0 -0.784491 -1.816416 2.362603 8 1 0 0.340082 -3.164346 0.639442 9 1 0 1.826694 -2.091800 -1.048937 10 1 0 -0.455307 0.655439 2.467354 11 6 0 1.160542 2.070258 0.937738 12 1 0 1.819808 2.644685 0.302723 13 6 0 2.426223 0.474651 -1.186105 14 1 0 2.907644 -0.105753 -1.959723 15 1 0 0.678123 2.670769 1.695391 16 1 0 2.660793 1.527748 -1.241766 17 16 0 -1.720607 0.185924 -0.591409 18 8 0 -1.935825 1.579282 -0.584716 19 8 0 -1.146343 -0.755116 -1.471228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457331 0.000000 3 C 2.436325 1.347686 0.000000 4 C 2.875888 2.472611 1.474626 0.000000 5 C 2.471675 2.878644 2.527262 1.487340 0.000000 6 C 1.348459 2.439269 2.830901 2.525945 1.474189 7 H 1.089240 2.183436 3.392708 3.963743 3.472818 8 H 2.184715 1.088291 2.133786 3.472776 3.965593 9 H 3.440288 2.130389 1.090863 2.188619 3.499566 10 H 2.132575 3.443620 3.921602 3.497841 2.187248 11 C 3.676352 4.220805 3.781329 2.486817 1.343576 12 H 4.601701 4.921388 4.220853 2.771611 2.140955 13 C 4.218635 3.677860 2.443161 1.343364 2.485317 14 H 4.876961 4.045595 2.702479 2.136430 3.485677 15 H 4.046589 4.880910 4.664933 3.487749 2.138123 16 H 4.919950 4.603724 3.453866 2.141252 2.770357 17 S 3.126120 3.436870 3.518405 3.361054 3.062653 18 O 4.066141 4.594193 4.517816 3.924976 3.305303 19 O 3.335063 3.016038 2.869686 3.094127 3.435599 6 7 8 9 10 6 C 0.000000 7 H 2.135310 0.000000 8 H 3.395469 2.459850 0.000000 9 H 3.921320 4.304965 2.492186 0.000000 10 H 1.090796 2.495877 4.308673 5.011901 0.000000 11 C 2.442419 4.573797 5.306902 4.659760 2.636741 12 H 3.453087 5.561195 6.003982 4.925578 3.717375 13 C 3.779375 5.305752 4.574594 2.639114 4.656572 14 H 4.661826 5.936389 4.764768 2.437696 5.611404 15 H 2.704067 4.766470 5.939517 5.615391 2.437651 16 H 4.219249 6.003739 5.562409 3.719413 4.922253 17 S 2.905535 3.689426 4.121376 4.240366 3.343271 18 O 3.399524 4.641445 5.401881 5.277204 3.515757 19 O 3.492109 3.994440 3.531115 3.286944 4.240238 11 12 13 14 15 11 C 0.000000 12 H 1.080668 0.000000 13 C 2.942553 2.700628 0.000000 14 H 4.022769 3.723836 1.080333 0.000000 15 H 1.080453 1.801014 4.022662 5.102911 0.000000 16 H 2.700983 2.083326 1.080340 1.801312 3.723489 17 S 3.766965 4.402217 4.199194 4.835087 4.142199 18 O 3.485169 4.003424 4.539751 5.309348 3.636338 19 O 4.371221 4.848051 3.789044 4.134623 5.009275 16 17 18 19 16 H 0.000000 17 S 4.628188 0.000000 18 O 4.643626 1.409897 0.000000 19 O 4.445043 1.410467 2.618893 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2275303 0.9327217 0.8260528 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3298866085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Exo.chk" B after Tr= 0.000425 -0.000144 0.000288 Rot= 1.000000 0.000060 -0.000012 -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) = -0.926003626705E-02 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.84D-08 Max=7.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.20D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-09 Max=2.55D-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 0.000575323 -0.000165820 0.000400274 2 6 0.000821317 -0.000194537 0.000597023 3 6 0.001115737 -0.000259990 0.000808464 4 6 0.000649319 -0.000174996 0.000432295 5 6 0.000556217 -0.000152560 0.000390492 6 6 0.000698080 -0.000180148 0.000511353 7 1 0.000038171 -0.000011492 0.000023777 8 1 0.000079138 -0.000016996 0.000059669 9 1 0.000129385 -0.000020880 0.000113263 10 1 0.000061662 -0.000015733 0.000045436 11 6 0.000193689 -0.000092499 0.000085544 12 1 -0.000001300 -0.000005671 -0.000004682 13 6 0.000086411 -0.000086126 0.000068355 14 1 0.000008622 -0.000006014 0.000005729 15 1 0.000006501 -0.000005595 -0.000002230 16 1 -0.000036673 -0.000013081 -0.000023328 17 16 -0.002070879 0.000677861 -0.001932740 18 8 -0.000625128 0.000337084 0.000104625 19 8 -0.002285592 0.000387193 -0.001683320 ------------------------------------------------------------------- Cartesian Forces: Max 0.002285592 RMS 0.000632304 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 = 0.004185535 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 6.71176 # 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 -0.129047 -1.294753 1.666208 2 6 0 0.544662 -2.095930 0.652118 3 6 0 1.356586 -1.514083 -0.252405 4 6 0 1.622088 -0.063673 -0.254205 5 6 0 0.957564 0.748852 0.799498 6 6 0 0.049826 0.040551 1.720009 7 1 0 -0.778806 -1.818140 2.366390 8 1 0 0.351582 -3.166988 0.648012 9 1 0 1.845099 -2.095908 -1.035213 10 1 0 -0.447194 0.653279 2.473221 11 6 0 1.163038 2.069275 0.938935 12 1 0 1.820251 2.644174 0.302231 13 6 0 2.427610 0.473627 -1.185383 14 1 0 2.909178 -0.106776 -1.958901 15 1 0 0.679281 2.670140 1.695456 16 1 0 2.656809 1.527677 -1.245122 17 16 0 -1.729879 0.188875 -0.599851 18 8 0 -1.941386 1.582436 -0.583871 19 8 0 -1.166290 -0.751859 -1.486181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457445 0.000000 3 C 2.436450 1.347564 0.000000 4 C 2.875764 2.472314 1.474511 0.000000 5 C 2.471483 2.878367 2.527171 1.487306 0.000000 6 C 1.348305 2.439222 2.831064 2.525943 1.474116 7 H 1.089209 2.183452 3.392703 3.963580 3.472691 8 H 2.184718 1.088330 2.133748 3.472570 3.965346 9 H 3.440462 2.130310 1.090850 2.188536 3.499506 10 H 2.132443 3.443594 3.921749 3.497828 2.187196 11 C 3.676288 4.220614 3.781165 2.486720 1.343569 12 H 4.601667 4.921192 4.220629 2.771521 2.140969 13 C 4.218440 3.677571 2.443058 1.343373 2.485264 14 H 4.876835 4.045379 2.702440 2.136457 3.485637 15 H 4.046557 4.880789 4.664829 3.487663 2.138113 16 H 4.919649 4.603391 3.453747 2.141252 2.770284 17 S 3.146242 3.458511 3.542182 3.379191 3.081250 18 O 4.077455 4.608522 4.535958 3.939124 3.318506 19 O 3.362761 3.050607 2.909999 3.125126 3.462257 6 7 8 9 10 6 C 0.000000 7 H 2.135222 0.000000 8 H 3.395370 2.459672 0.000000 9 H 3.921570 4.304989 2.492198 0.000000 10 H 1.090776 2.495855 4.308580 5.012159 0.000000 11 C 2.442343 4.573880 5.306745 4.659530 2.636650 12 H 3.453021 5.561303 6.003845 4.925217 3.717279 13 C 3.779248 5.305506 4.574419 2.639012 4.656410 14 H 4.661757 5.936172 4.764682 2.437645 5.611294 15 H 2.703989 4.766637 5.939410 5.615238 2.437539 16 H 4.218993 6.003412 5.562185 3.719315 4.921938 17 S 2.927643 3.705568 4.141432 4.265002 3.362249 18 O 3.413238 4.649683 5.415926 5.298244 3.527287 19 O 3.519447 4.016143 3.562522 3.328408 4.262438 11 12 13 14 15 11 C 0.000000 12 H 1.080662 0.000000 13 C 2.942441 2.700584 0.000000 14 H 4.022643 3.723736 1.080327 0.000000 15 H 1.080455 1.800989 4.022506 5.102747 0.000000 16 H 2.700886 2.083434 1.080334 1.801279 3.723283 17 S 3.777927 4.409724 4.208164 4.843065 4.150802 18 O 3.491904 4.007789 4.547460 5.317153 3.639550 19 O 4.389277 4.863218 3.808991 4.153196 5.023846 16 17 18 19 16 H 0.000000 17 S 4.631608 0.000000 18 O 4.645820 1.409610 0.000000 19 O 4.457632 1.410034 2.619899 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2255599 0.9239476 0.8199127 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8464912165 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Exo.chk" B after Tr= 0.000452 -0.000149 0.000308 Rot= 1.000000 0.000057 -0.000010 -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) = -0.959605301961E-02 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.45D-06 Max=5.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.75D-08 Max=7.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-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 0.000566928 -0.000158183 0.000395002 2 6 0.000785298 -0.000183181 0.000574074 3 6 0.000986301 -0.000224993 0.000711527 4 6 0.000576407 -0.000155650 0.000382372 5 6 0.000497428 -0.000136784 0.000345471 6 6 0.000617413 -0.000158388 0.000447012 7 1 0.000040539 -0.000011646 0.000026443 8 1 0.000077773 -0.000015848 0.000058724 9 1 0.000111823 -0.000017925 0.000096511 10 1 0.000051580 -0.000013317 0.000037622 11 6 0.000210026 -0.000089999 0.000104963 12 1 0.000003948 -0.000005853 -0.000000526 13 6 0.000111226 -0.000088156 0.000081959 14 1 0.000011224 -0.000006678 0.000007562 15 1 0.000009867 -0.000005905 0.000001439 16 1 -0.000027666 -0.000012745 -0.000017707 17 16 -0.001956552 0.000611127 -0.001787028 18 8 -0.000578255 0.000299540 0.000074834 19 8 -0.002095309 0.000374584 -0.001540254 ------------------------------------------------------------------- Cartesian Forces: Max 0.002095309 RMS 0.000582860 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.003927725 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 7.01685 # 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 -0.121621 -1.296639 1.671483 2 6 0 0.554891 -2.098264 0.659479 3 6 0 1.368865 -1.516943 -0.243384 4 6 0 1.629124 -0.065698 -0.249190 5 6 0 0.963786 0.746985 0.803833 6 6 0 0.057624 0.038464 1.725623 7 1 0 -0.772272 -1.819983 2.370822 8 1 0 0.363777 -3.169715 0.657113 9 1 0 1.862340 -2.099712 -1.022350 10 1 0 -0.439718 0.651256 2.478542 11 6 0 1.165927 2.068208 0.940448 12 1 0 1.821374 2.643509 0.302298 13 6 0 2.429367 0.472494 -1.184405 14 1 0 2.911171 -0.107952 -1.957735 15 1 0 0.681031 2.669365 1.696007 16 1 0 2.653640 1.527377 -1.247899 17 16 0 -1.739429 0.191773 -0.608359 18 8 0 -1.947002 1.585520 -0.583233 19 8 0 -1.186170 -0.748449 -1.501091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457540 0.000000 3 C 2.436554 1.347460 0.000000 4 C 2.875640 2.472040 1.474409 0.000000 5 C 2.471300 2.878102 2.527078 1.487274 0.000000 6 C 1.348169 2.439169 2.831189 2.525935 1.474052 7 H 1.089179 2.183460 3.392694 3.963418 3.472560 8 H 2.184714 1.088365 2.133718 3.472379 3.965108 9 H 3.440605 2.130252 1.090837 2.188465 3.499432 10 H 2.132328 3.443558 3.921854 3.497806 2.187153 11 C 3.676192 4.220403 3.780998 2.486633 1.343561 12 H 4.601593 4.920972 4.220413 2.771443 2.140980 13 C 4.218230 3.677277 2.442958 1.343379 2.485229 14 H 4.876681 4.045145 2.702399 2.136482 3.485611 15 H 4.046484 4.880634 4.664711 3.487584 2.138100 16 H 4.919343 4.603055 3.453633 2.141248 2.770239 17 S 3.167072 3.480744 3.565726 3.397416 3.099986 18 O 4.089327 4.623209 4.553652 3.953072 3.331633 19 O 3.391017 3.085669 2.949680 3.155833 3.488740 6 7 8 9 10 6 C 0.000000 7 H 2.135143 0.000000 8 H 3.395270 2.459509 0.000000 9 H 3.921754 4.305003 2.492227 0.000000 10 H 1.090756 2.495840 4.308483 5.012339 0.000000 11 C 2.442273 4.573906 5.306559 4.659305 2.636586 12 H 3.452959 5.561344 6.003670 4.924887 3.717209 13 C 3.779128 5.305241 4.574225 2.638943 4.656263 14 H 4.661684 5.935925 4.764560 2.437641 5.611186 15 H 2.703914 4.766729 5.939260 5.615073 2.437458 16 H 4.218768 6.003069 5.561944 3.719248 4.921668 17 S 2.949639 3.722643 4.162270 4.288943 3.380729 18 O 3.426765 4.658742 5.430508 5.318350 3.538251 19 O 3.546539 4.038713 3.594817 3.368756 4.284138 11 12 13 14 15 11 C 0.000000 12 H 1.080655 0.000000 13 C 2.942377 2.700601 0.000000 14 H 4.022563 3.723700 1.080320 0.000000 15 H 1.080455 1.800965 4.022399 5.102631 0.000000 16 H 2.700861 2.083634 1.080328 1.801247 3.723158 17 S 3.789578 4.418101 4.217759 4.851673 4.160191 18 O 3.499274 4.012999 4.555528 5.325312 3.643654 19 O 4.407611 4.878823 3.829243 4.172165 5.038783 16 17 18 19 16 H 0.000000 17 S 4.635936 0.000000 18 O 4.648771 1.409343 0.000000 19 O 4.470753 1.409640 2.620828 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2236676 0.9151541 0.8137208 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.3647298145 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Exo.chk" B after Tr= 0.000476 -0.000153 0.000326 Rot= 1.000000 0.000055 -0.000010 -0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.990439542403E-02 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.36D-06 Max=4.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.31D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.66D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.15D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.11D-09 Max=2.51D-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 0.000553121 -0.000149469 0.000387081 2 6 0.000743022 -0.000170973 0.000545931 3 6 0.000870930 -0.000195159 0.000626027 4 6 0.000512708 -0.000138814 0.000339337 5 6 0.000447653 -0.000123108 0.000308177 6 6 0.000552209 -0.000140645 0.000396345 7 1 0.000041905 -0.000011539 0.000028297 8 1 0.000075036 -0.000014461 0.000056703 9 1 0.000096554 -0.000015485 0.000081995 10 1 0.000044036 -0.000011508 0.000031730 11 6 0.000220100 -0.000086408 0.000118031 12 1 0.000007654 -0.000005873 0.000002427 13 6 0.000128739 -0.000087458 0.000091309 14 1 0.000012921 -0.000006938 0.000008744 15 1 0.000012467 -0.000005984 0.000004274 16 1 -0.000020242 -0.000012111 -0.000013050 17 16 -0.001849278 0.000551144 -0.001655353 18 8 -0.000536059 0.000265284 0.000047651 19 8 -0.001913477 0.000359503 -0.001405655 ------------------------------------------------------------------- Cartesian Forces: Max 0.001913477 RMS 0.000537387 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 = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.003705496 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 7.32196 # 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 -0.113755 -1.298581 1.677087 2 6 0 0.565391 -2.100615 0.667060 3 6 0 1.380664 -1.519663 -0.234734 4 6 0 1.635968 -0.067652 -0.244348 5 6 0 0.969913 0.745173 0.808069 6 6 0 0.065270 0.036435 1.731091 7 1 0 -0.764960 -1.821928 2.375864 8 1 0 0.376478 -3.172492 0.666610 9 1 0 1.878467 -2.103234 -1.010323 10 1 0 -0.432670 0.649338 2.483494 11 6 0 1.169175 2.067074 0.942240 12 1 0 1.823070 2.642719 0.302823 13 6 0 2.431458 0.471275 -1.183195 14 1 0 2.913549 -0.109243 -1.956282 15 1 0 0.683338 2.668469 1.697005 16 1 0 2.651229 1.526888 -1.250133 17 16 0 -1.749263 0.194613 -0.616949 18 8 0 -1.952684 1.588529 -0.582818 19 8 0 -1.205905 -0.744902 -1.515914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457619 0.000000 3 C 2.436643 1.347371 0.000000 4 C 2.875523 2.471788 1.474316 0.000000 5 C 2.471126 2.877852 2.526982 1.487245 0.000000 6 C 1.348049 2.439112 2.831285 2.525923 1.473994 7 H 1.089151 2.183463 3.392682 3.963263 3.472431 8 H 2.184704 1.088397 2.133695 3.472202 3.964880 9 H 3.440725 2.130209 1.090825 2.188405 3.499349 10 H 2.132227 3.443516 3.921927 3.497780 2.187115 11 C 3.676078 4.220180 3.780831 2.486553 1.343551 12 H 4.601494 4.920736 4.220203 2.771374 2.140988 13 C 4.218023 3.676992 2.442863 1.343384 2.485210 14 H 4.876522 4.044914 2.702360 2.136506 3.485597 15 H 4.046387 4.880457 4.664583 3.487508 2.138083 16 H 4.919048 4.602730 3.453526 2.141242 2.770216 17 S 3.188592 3.503480 3.589050 3.415758 3.118928 18 O 4.101736 4.638176 4.570912 3.966853 3.344756 19 O 3.419739 3.121029 2.988649 3.186188 3.515026 6 7 8 9 10 6 C 0.000000 7 H 2.135071 0.000000 8 H 3.395170 2.459360 0.000000 9 H 3.921889 4.305009 2.492266 0.000000 10 H 1.090736 2.495829 4.308384 5.012461 0.000000 11 C 2.442210 4.573893 5.306354 4.659084 2.636541 12 H 3.452901 5.561338 6.003470 4.924580 3.717157 13 C 3.779020 5.304976 4.574031 2.638898 4.656130 14 H 4.661613 5.935672 4.764429 2.437669 5.611082 15 H 2.703844 4.766769 5.939083 5.614900 2.437402 16 H 4.218570 6.002730 5.561705 3.719200 4.921433 17 S 2.971673 3.740618 4.183742 4.312223 3.398961 18 O 3.440248 4.668588 5.445492 5.337564 3.548914 19 O 3.573432 4.062064 3.627746 3.407938 4.305469 11 12 13 14 15 11 C 0.000000 12 H 1.080648 0.000000 13 C 2.942347 2.700658 0.000000 14 H 4.022515 3.723707 1.080313 0.000000 15 H 1.080455 1.800943 4.022329 5.102551 0.000000 16 H 2.700886 2.083890 1.080323 1.801217 3.723093 17 S 3.801903 4.427275 4.227955 4.860860 4.170359 18 O 3.507252 4.018955 4.563924 5.333766 3.648627 19 O 4.426143 4.894740 3.849701 4.191407 5.054028 16 17 18 19 16 H 0.000000 17 S 4.641143 0.000000 18 O 4.652432 1.409094 0.000000 19 O 4.484323 1.409278 2.621688 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2218427 0.9063537 0.8074870 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8848779807 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Exo.chk" B after Tr= 0.000498 -0.000156 0.000342 Rot= 1.000000 0.000052 -0.000010 -0.000045 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101874274081E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.25D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=3.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.58D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.14D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000535187 -0.000139998 0.000376977 2 6 0.000696286 -0.000158150 0.000513892 3 6 0.000768274 -0.000169758 0.000550895 4 6 0.000457337 -0.000124075 0.000302449 5 6 0.000405870 -0.000111152 0.000277709 6 6 0.000500369 -0.000126153 0.000357304 7 1 0.000042449 -0.000011210 0.000029451 8 1 0.000071228 -0.000012969 0.000053837 9 1 0.000083270 -0.000013465 0.000069502 10 1 0.000038626 -0.000010165 0.000027524 11 6 0.000224646 -0.000082017 0.000125855 12 1 0.000010028 -0.000005768 0.000004376 13 6 0.000139884 -0.000084907 0.000097143 14 1 0.000013829 -0.000006924 0.000009382 15 1 0.000014371 -0.000005896 0.000006394 16 1 -0.000014210 -0.000011299 -0.000009230 17 16 -0.001748331 0.000497309 -0.001535999 18 8 -0.000497971 0.000234015 0.000022972 19 8 -0.001741143 0.000342582 -0.001280433 ------------------------------------------------------------------- Cartesian Forces: Max 0.001748331 RMS 0.000495584 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 = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003518377 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 7.62707 # 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 -0.105489 -1.300569 1.683007 2 6 0 0.576062 -2.102966 0.674795 3 6 0 1.391992 -1.522254 -0.226445 4 6 0 1.642643 -0.069545 -0.239652 5 6 0 0.975992 0.743406 0.812252 6 6 0 0.072867 0.034449 1.736507 7 1 0 -0.756935 -1.823961 2.381484 8 1 0 0.389495 -3.175281 0.676370 9 1 0 1.893524 -2.106498 -0.999103 10 1 0 -0.425837 0.647493 2.488259 11 6 0 1.172743 2.065889 0.944277 12 1 0 1.825223 2.641837 0.303702 13 6 0 2.433841 0.469992 -1.181776 14 1 0 2.916235 -0.110614 -1.954598 15 1 0 0.686163 2.667477 1.698407 16 1 0 2.649516 1.526240 -1.251858 17 16 0 -1.759388 0.197394 -0.625637 18 8 0 -1.958442 1.591459 -0.582643 19 8 0 -1.225429 -0.741232 -1.530622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457685 0.000000 3 C 2.436719 1.347294 0.000000 4 C 2.875414 2.471560 1.474233 0.000000 5 C 2.470962 2.877616 2.526888 1.487217 0.000000 6 C 1.347941 2.439053 2.831359 2.525909 1.473942 7 H 1.089123 2.183463 3.392669 3.963118 3.472305 8 H 2.184691 1.088425 2.133676 3.472041 3.964663 9 H 3.440827 2.130176 1.090814 2.188352 3.499260 10 H 2.132135 3.443469 3.921979 3.497750 2.187082 11 C 3.675955 4.219953 3.780666 2.486479 1.343541 12 H 4.601380 4.920495 4.220000 2.771311 2.140994 13 C 4.217828 3.676726 2.442776 1.343388 2.485201 14 H 4.876369 4.044697 2.702324 2.136530 3.485591 15 H 4.046275 4.880269 4.664450 3.487437 2.138065 16 H 4.918774 4.602427 3.453426 2.141234 2.770209 17 S 3.210781 3.526628 3.612165 3.434248 3.138146 18 O 4.114661 4.653346 4.587754 3.980502 3.357950 19 O 3.448846 3.156509 3.026840 3.216147 3.541111 6 7 8 9 10 6 C 0.000000 7 H 2.135006 0.000000 8 H 3.395072 2.459224 0.000000 9 H 3.921990 4.305011 2.492309 0.000000 10 H 1.090716 2.495818 4.308284 5.012544 0.000000 11 C 2.442152 4.573855 5.306140 4.658870 2.636510 12 H 3.452848 5.561301 6.003254 4.924292 3.717118 13 C 3.778925 5.304723 4.573847 2.638866 4.656010 14 H 4.661549 5.935430 4.764303 2.437716 5.610985 15 H 2.703779 4.766774 5.938889 5.614723 2.437365 16 H 4.218398 6.002409 5.561480 3.719166 4.921226 17 S 2.993900 3.759463 4.205694 4.334877 3.417206 18 O 3.453832 4.679183 5.460745 5.355928 3.559549 19 O 3.600193 4.086118 3.661063 3.445915 4.326582 11 12 13 14 15 11 C 0.000000 12 H 1.080640 0.000000 13 C 2.942339 2.700736 0.000000 14 H 4.022488 3.723737 1.080306 0.000000 15 H 1.080453 1.800921 4.022285 5.102495 0.000000 16 H 2.700942 2.084174 1.080318 1.801187 3.723068 17 S 3.814878 4.437162 4.238722 4.870570 4.181293 18 O 3.515806 4.025546 4.572614 5.342451 3.654441 19 O 4.444804 4.910843 3.870273 4.210797 5.069528 16 17 18 19 16 H 0.000000 17 S 4.647194 0.000000 18 O 4.656756 1.408860 0.000000 19 O 4.498259 1.408946 2.622484 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2200748 0.8975569 0.8012206 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4071042469 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Exo.chk" B after Tr= 0.000516 -0.000158 0.000357 Rot= 1.000000 0.000050 -0.000010 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104473050342E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-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=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=4.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=3.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.50D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.13D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.05D-09 Max=2.47D-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 0.000514419 -0.000130156 0.000365328 2 6 0.000646835 -0.000145040 0.000479348 3 6 0.000676946 -0.000148082 0.000484950 4 6 0.000409270 -0.000111091 0.000270944 5 6 0.000370939 -0.000100607 0.000253044 6 6 0.000459725 -0.000114184 0.000327871 7 1 0.000042359 -0.000010711 0.000030042 8 1 0.000066638 -0.000011490 0.000050358 9 1 0.000071693 -0.000011785 0.000058794 10 1 0.000034941 -0.000009152 0.000024740 11 6 0.000224592 -0.000077078 0.000129510 12 1 0.000011306 -0.000005555 0.000005515 13 6 0.000145753 -0.000081171 0.000100220 14 1 0.000014084 -0.000006728 0.000009585 15 1 0.000015672 -0.000005689 0.000007922 16 1 -0.000009362 -0.000010397 -0.000006115 17 16 -0.001653016 0.000448958 -0.001427533 18 8 -0.000463488 0.000205542 0.000000747 19 8 -0.001579304 0.000324417 -0.001165269 ------------------------------------------------------------------- Cartesian Forces: Max 0.001653016 RMS 0.000457212 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 90 Maximum DWI gradient std dev = 0.003361620 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 7.93218 # 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 -0.096857 -1.302590 1.689233 2 6 0 0.586809 -2.105298 0.682622 3 6 0 1.402850 -1.524721 -0.218506 4 6 0 1.649171 -0.071383 -0.235075 5 6 0 0.982070 0.741676 0.816425 6 6 0 0.080519 0.032491 1.741967 7 1 0 -0.748255 -1.826062 2.387652 8 1 0 0.402648 -3.178050 0.686262 9 1 0 1.907548 -2.109526 -0.988659 10 1 0 -0.419006 0.645688 2.493019 11 6 0 1.176589 2.064669 0.946526 12 1 0 1.827714 2.640895 0.304837 13 6 0 2.436476 0.468661 -1.180170 14 1 0 2.919147 -0.112040 -1.952737 15 1 0 0.689461 2.666411 1.700175 16 1 0 2.648442 1.525462 -1.253106 17 16 0 -1.769804 0.200112 -0.634438 18 8 0 -1.964286 1.594302 -0.582721 19 8 0 -1.244680 -0.737455 -1.545196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457740 0.000000 3 C 2.436787 1.347227 0.000000 4 C 2.875316 2.471354 1.474158 0.000000 5 C 2.470810 2.877394 2.526795 1.487192 0.000000 6 C 1.347845 2.438993 2.831418 2.525897 1.473895 7 H 1.089097 2.183460 3.392656 3.962984 3.472183 8 H 2.184675 1.088451 2.133660 3.471896 3.964457 9 H 3.440914 2.130152 1.090804 2.188305 3.499170 10 H 2.132051 3.443418 3.922015 3.497720 2.187052 11 C 3.675828 4.219729 3.780505 2.486409 1.343531 12 H 4.601261 4.920256 4.219806 2.771251 2.140998 13 C 4.217651 3.676483 2.442694 1.343392 2.485201 14 H 4.876231 4.044501 2.702292 2.136552 3.485593 15 H 4.046157 4.880078 4.664317 3.487370 2.138046 16 H 4.918527 4.602150 3.453334 2.141225 2.770212 17 S 3.233622 3.550096 3.635076 3.452910 3.157705 18 O 4.128081 4.668642 4.604190 3.994050 3.371289 19 O 3.478276 3.191946 3.064197 3.245680 3.567000 6 7 8 9 10 6 C 0.000000 7 H 2.134945 0.000000 8 H 3.394975 2.459101 0.000000 9 H 3.922065 4.305011 2.492354 0.000000 10 H 1.090694 2.495807 4.308185 5.012599 0.000000 11 C 2.442099 4.573801 5.305924 4.658664 2.636488 12 H 3.452797 5.561244 6.003034 4.924024 3.717088 13 C 3.778845 5.304490 4.573677 2.638843 4.655903 14 H 4.661495 5.935207 4.764189 2.437772 5.610897 15 H 2.703719 4.766756 5.938687 5.614548 2.437340 16 H 4.218253 6.002115 5.561273 3.719139 4.921046 17 S 3.016470 3.779149 4.227975 4.356927 3.435721 18 O 3.467659 4.690494 5.476134 5.373474 3.570426 19 O 3.626901 4.110814 3.694536 3.482650 4.347643 11 12 13 14 15 11 C 0.000000 12 H 1.080632 0.000000 13 C 2.942345 2.700822 0.000000 14 H 4.022474 3.723777 1.080298 0.000000 15 H 1.080451 1.800900 4.022257 5.102456 0.000000 16 H 2.701015 2.084460 1.080313 1.801159 3.723069 17 S 3.828479 4.447673 4.250027 4.880738 4.192975 18 O 3.524902 4.032664 4.581563 5.351304 3.661066 19 O 4.463532 4.927014 3.890869 4.230211 5.085237 16 17 18 19 16 H 0.000000 17 S 4.654052 0.000000 18 O 4.661696 1.408640 0.000000 19 O 4.512483 1.408640 2.623220 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2183528 0.8887730 0.7949308 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9315112898 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Exo.chk" B after Tr= 0.000531 -0.000158 0.000370 Rot= 1.000000 0.000047 -0.000011 -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) = -0.106860288003E-01 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=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.42D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.12D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=2.45D-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 0.000492006 -0.000120304 0.000352802 2 6 0.000596284 -0.000131978 0.000443634 3 6 0.000595579 -0.000129490 0.000427010 4 6 0.000367443 -0.000099585 0.000244050 5 6 0.000341689 -0.000091232 0.000233195 6 6 0.000428201 -0.000104099 0.000306142 7 1 0.000041817 -0.000010102 0.000030212 8 1 0.000061546 -0.000010112 0.000046498 9 1 0.000061561 -0.000010380 0.000049617 10 1 0.000032588 -0.000008355 0.000023106 11 6 0.000220903 -0.000071780 0.000129977 12 1 0.000011719 -0.000005269 0.000006032 13 6 0.000147469 -0.000076733 0.000101230 14 1 0.000013831 -0.000006425 0.000009464 15 1 0.000016481 -0.000005400 0.000008972 16 1 -0.000005491 -0.000009462 -0.000003581 17 16 -0.001562665 0.000405474 -0.001328810 18 8 -0.000432179 0.000179658 -0.000019057 19 8 -0.001428783 0.000305571 -0.001060492 ------------------------------------------------------------------- Cartesian Forces: Max 0.001562665 RMS 0.000422067 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 = 0.000000035 at pt 33 Maximum DWI gradient std dev = 0.003230895 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 8.23729 # 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 -0.087887 -1.304633 1.695756 2 6 0 0.597544 -2.107595 0.690482 3 6 0 1.413235 -1.527071 -0.210910 4 6 0 1.655567 -0.073169 -0.230591 5 6 0 0.988186 0.739976 0.820631 6 6 0 0.088321 0.030551 1.747561 7 1 0 -0.738968 -1.828214 2.394348 8 1 0 0.415769 -3.180768 0.696169 9 1 0 1.920560 -2.112335 -0.978973 10 1 0 -0.411976 0.643895 2.497947 11 6 0 1.180674 2.063430 0.948956 12 1 0 1.830431 2.639923 0.306134 13 6 0 2.439324 0.467296 -1.178395 14 1 0 2.922208 -0.113496 -1.950749 15 1 0 0.693193 2.665292 1.702275 16 1 0 2.647959 1.524574 -1.253906 17 16 0 -1.780508 0.202761 -0.643363 18 8 0 -1.970222 1.597054 -0.583066 19 8 0 -1.263608 -0.733583 -1.559628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457787 0.000000 3 C 2.436847 1.347170 0.000000 4 C 2.875230 2.471169 1.474091 0.000000 5 C 2.470668 2.877187 2.526707 1.487169 0.000000 6 C 1.347756 2.438933 2.831465 2.525886 1.473852 7 H 1.089071 2.183456 3.392644 3.962863 3.472067 8 H 2.184657 1.088473 2.133645 3.471765 3.964264 9 H 3.440991 2.130134 1.090794 2.188263 3.499082 10 H 2.131972 3.443364 3.922040 3.497689 2.187024 11 C 3.675704 4.219514 3.780354 2.486345 1.343521 12 H 4.601142 4.920026 4.219624 2.771194 2.140999 13 C 4.217496 3.676264 2.442619 1.343395 2.485209 14 H 4.876112 4.044328 2.702264 2.136574 3.485599 15 H 4.046039 4.879890 4.664188 3.487306 2.138027 16 H 4.918310 4.601901 3.453248 2.141214 2.770225 17 S 3.257097 3.573796 3.657776 3.471762 3.177664 18 O 4.141980 4.683991 4.620220 4.007521 3.384838 19 O 3.507983 3.227195 3.100669 3.274763 3.592714 6 7 8 9 10 6 C 0.000000 7 H 2.134888 0.000000 8 H 3.394880 2.458990 0.000000 9 H 3.922122 4.305009 2.492397 0.000000 10 H 1.090673 2.495793 4.308087 5.012634 0.000000 11 C 2.442049 4.573738 5.305713 4.658471 2.636472 12 H 3.452750 5.561178 6.002819 4.923776 3.717063 13 C 3.778780 5.304282 4.573525 2.638822 4.655812 14 H 4.661455 5.935009 4.764091 2.437827 5.610821 15 H 2.703661 4.766724 5.938487 5.614378 2.437322 16 H 4.218134 6.001852 5.561088 3.719113 4.920894 17 S 3.039522 3.799652 4.250441 4.378380 3.454751 18 O 3.481860 4.702493 5.491536 5.390221 3.581798 19 O 3.653643 4.136108 3.727954 3.518102 4.368825 11 12 13 14 15 11 C 0.000000 12 H 1.080624 0.000000 13 C 2.942358 2.700904 0.000000 14 H 4.022467 3.723817 1.080290 0.000000 15 H 1.080447 1.800878 4.022241 5.102426 0.000000 16 H 2.701091 2.084726 1.080309 1.801132 3.723084 17 S 3.842677 4.458719 4.261833 4.891300 4.205386 18 O 3.534507 4.040199 4.590737 5.360261 3.668473 19 O 4.482275 4.943145 3.911414 4.249534 5.101121 16 17 18 19 16 H 0.000000 17 S 4.661681 0.000000 18 O 4.667212 1.408431 0.000000 19 O 4.526930 1.408356 2.623899 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2166660 0.8800112 0.7886269 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4581833582 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Exo.chk" B after Tr= 0.000543 -0.000157 0.000381 Rot= 1.000000 0.000044 -0.000013 -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) = -0.109054774681E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-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=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=4.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.26D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=3.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.35D-08 Max=6.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.11D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.99D-09 Max=2.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000468997 -0.000110751 0.000340002 2 6 0.000545991 -0.000119245 0.000407938 3 6 0.000522885 -0.000113457 0.000375982 4 6 0.000330840 -0.000089294 0.000221016 5 6 0.000317016 -0.000082822 0.000217210 6 6 0.000403872 -0.000095397 0.000290397 7 1 0.000040982 -0.000009426 0.000030084 8 1 0.000056208 -0.000008888 0.000042464 9 1 0.000052650 -0.000009192 0.000041735 10 1 0.000031232 -0.000007695 0.000022355 11 6 0.000214518 -0.000066302 0.000128134 12 1 0.000011468 -0.000004937 0.000006087 13 6 0.000146074 -0.000071950 0.000100782 14 1 0.000013214 -0.000006059 0.000009118 15 1 0.000016917 -0.000005059 0.000009662 16 1 -0.000002396 -0.000008524 -0.000001507 17 16 -0.001476647 0.000366305 -0.001238924 18 8 -0.000403679 0.000156165 -0.000036444 19 8 -0.001290142 0.000286529 -0.000966090 ------------------------------------------------------------------- Cartesian Forces: Max 0.001476647 RMS 0.000389963 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 = 0.000000035 at pt 35 Maximum DWI gradient std dev = 0.003125260 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 8.54240 # 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 -0.078600 -1.306685 1.702577 2 6 0 0.608186 -2.109841 0.698324 3 6 0 1.423135 -1.529306 -0.203656 4 6 0 1.661842 -0.074907 -0.226179 5 6 0 0.994377 0.738304 0.824909 6 6 0 0.096361 0.028620 1.753370 7 1 0 -0.729106 -1.830404 2.401562 8 1 0 0.428706 -3.183408 0.705984 9 1 0 1.932562 -2.114937 -0.970032 10 1 0 -0.404566 0.642091 2.503199 11 6 0 1.184959 2.062186 0.951540 12 1 0 1.833267 2.638947 0.307509 13 6 0 2.442351 0.465909 -1.176466 14 1 0 2.925347 -0.114967 -1.948674 15 1 0 0.697322 2.664139 1.704677 16 1 0 2.648026 1.523595 -1.254277 17 16 0 -1.791489 0.205338 -0.652422 18 8 0 -1.976255 1.599706 -0.583686 19 8 0 -1.282175 -0.729632 -1.573919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457826 0.000000 3 C 2.436901 1.347119 0.000000 4 C 2.875154 2.471003 1.474030 0.000000 5 C 2.470539 2.876995 2.526625 1.487147 0.000000 6 C 1.347676 2.438873 2.831504 2.525879 1.473813 7 H 1.089046 2.183450 3.392633 3.962755 3.471958 8 H 2.184638 1.088493 2.133633 3.471647 3.964083 9 H 3.441058 2.130120 1.090785 2.188225 3.498998 10 H 2.131896 3.443309 3.922056 3.497661 2.186997 11 C 3.675586 4.219313 3.780215 2.486284 1.343511 12 H 4.601028 4.919812 4.219458 2.771139 2.141000 13 C 4.217365 3.676069 2.442548 1.343399 2.485222 14 H 4.876015 4.044176 2.702237 2.136595 3.485610 15 H 4.045925 4.879711 4.664067 3.487245 2.138008 16 H 4.918125 4.601680 3.453168 2.141203 2.770243 17 S 3.281192 3.597640 3.680243 3.490805 3.198063 18 O 4.156345 4.699322 4.635837 4.020931 3.398647 19 O 3.537938 3.262136 3.136208 3.303378 3.618273 6 7 8 9 10 6 C 0.000000 7 H 2.134834 0.000000 8 H 3.394789 2.458889 0.000000 9 H 3.922166 4.305007 2.492438 0.000000 10 H 1.090650 2.495774 4.307989 5.012655 0.000000 11 C 2.442002 4.573671 5.305514 4.658294 2.636457 12 H 3.452704 5.561107 6.002615 4.923553 3.717039 13 C 3.778734 5.304100 4.573390 2.638799 4.655739 14 H 4.661428 5.934838 4.764007 2.437876 5.610760 15 H 2.703607 4.766683 5.938296 5.614219 2.437308 16 H 4.218043 6.001623 5.560925 3.719085 4.920771 17 S 3.063175 3.820958 4.272954 4.399217 3.474514 18 O 3.496553 4.715161 5.506838 5.406171 3.593896 19 O 3.680511 4.161975 3.761128 3.552222 4.390298 11 12 13 14 15 11 C 0.000000 12 H 1.080616 0.000000 13 C 2.942370 2.700974 0.000000 14 H 4.022460 3.723848 1.080281 0.000000 15 H 1.080441 1.800857 4.022229 5.102402 0.000000 16 H 2.701161 2.084950 1.080304 1.801106 3.723103 17 S 3.857437 4.470210 4.274098 4.902184 4.218506 18 O 3.544585 4.048050 4.600104 5.369264 3.676634 19 O 4.500994 4.959140 3.931841 4.268664 5.117156 16 17 18 19 16 H 0.000000 17 S 4.670045 0.000000 18 O 4.673270 1.408234 0.000000 19 O 4.541550 1.408094 2.624524 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2150037 0.8712812 0.7823190 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9872293318 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Exo.chk" B after Tr= 0.000552 -0.000155 0.000391 Rot= 1.000000 0.000041 -0.000016 -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) = -0.111074238940E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-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=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.27D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.09D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=2.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000446241 -0.000101708 0.000327453 2 6 0.000497065 -0.000107055 0.000373200 3 6 0.000457731 -0.000099539 0.000330903 4 6 0.000298533 -0.000080050 0.000201194 5 6 0.000295914 -0.000075227 0.000204237 6 6 0.000385023 -0.000087691 0.000279097 7 1 0.000039998 -0.000008731 0.000029762 8 1 0.000050816 -0.000007833 0.000038418 9 1 0.000044759 -0.000008176 0.000034944 10 1 0.000030599 -0.000007118 0.000022235 11 6 0.000206273 -0.000060799 0.000124715 12 1 0.000010746 -0.000004594 0.000005846 13 6 0.000142513 -0.000067048 0.000099372 14 1 0.000012348 -0.000005666 0.000008636 15 1 0.000017067 -0.000004689 0.000010072 16 1 0.000000084 -0.000007610 0.000000197 17 16 -0.001394366 0.000330956 -0.001157034 18 8 -0.000377689 0.000134857 -0.000051470 19 8 -0.001163655 0.000267718 -0.000881778 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394366 RMS 0.000360709 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 = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.003048842 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 8.84751 # 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 -0.069011 -1.308738 1.709696 2 6 0 0.618662 -2.112024 0.706106 3 6 0 1.432530 -1.531427 -0.196744 4 6 0 1.668000 -0.076597 -0.221823 5 6 0 1.000667 0.736657 0.829288 6 6 0 0.104712 0.026692 1.759467 7 1 0 -0.718689 -1.832617 2.409294 8 1 0 0.441325 -3.185950 0.715617 9 1 0 1.943540 -2.117340 -0.961837 10 1 0 -0.396619 0.640260 2.508914 11 6 0 1.189411 2.060952 0.954256 12 1 0 1.836129 2.637992 0.308891 13 6 0 2.445524 0.464509 -1.174393 14 1 0 2.928502 -0.116437 -1.946547 15 1 0 0.701814 2.662969 1.707359 16 1 0 2.648612 1.522540 -1.254229 17 16 0 -1.802727 0.207837 -0.661620 18 8 0 -1.982387 1.602250 -0.584587 19 8 0 -1.300347 -0.725616 -1.588080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457860 0.000000 3 C 2.436951 1.347075 0.000000 4 C 2.875090 2.470855 1.473976 0.000000 5 C 2.470420 2.876819 2.526550 1.487128 0.000000 6 C 1.347602 2.438815 2.831536 2.525876 1.473778 7 H 1.089022 2.183444 3.392623 3.962659 3.471855 8 H 2.184619 1.088511 2.133620 3.471541 3.963917 9 H 3.441117 2.130109 1.090777 2.188190 3.498920 10 H 2.131823 3.443251 3.922065 3.497636 2.186972 11 C 3.675476 4.219130 3.780091 2.486227 1.343502 12 H 4.600923 4.919619 4.219314 2.771086 2.141000 13 C 4.217258 3.675898 2.442482 1.343402 2.485239 14 H 4.875939 4.044045 2.702210 2.136616 3.485624 15 H 4.045817 4.879547 4.663959 3.487188 2.137989 16 H 4.917974 4.601485 3.453092 2.141192 2.770266 17 S 3.305891 3.621540 3.702436 3.510024 3.218925 18 O 4.171163 4.714570 4.651022 4.034284 3.412756 19 O 3.568130 3.296666 3.170767 3.331511 3.643704 6 7 8 9 10 6 C 0.000000 7 H 2.134782 0.000000 8 H 3.394702 2.458798 0.000000 9 H 3.922201 4.305004 2.492475 0.000000 10 H 1.090628 2.495751 4.307893 5.012666 0.000000 11 C 2.441956 4.573605 5.305333 4.658138 2.636441 12 H 3.452660 5.561037 6.002433 4.923359 3.717015 13 C 3.778706 5.303946 4.573271 2.638772 4.655687 14 H 4.661418 5.934697 4.763935 2.437913 5.610718 15 H 2.703554 4.766638 5.938119 5.614076 2.437293 16 H 4.217980 6.001433 5.560781 3.719052 4.920680 17 S 3.087524 3.843059 4.295386 4.419400 3.495199 18 O 3.511831 4.728485 5.521935 5.421307 3.606915 19 O 3.707591 4.188410 3.793901 3.584952 4.412221 11 12 13 14 15 11 C 0.000000 12 H 1.080609 0.000000 13 C 2.942379 2.701022 0.000000 14 H 4.022452 3.723863 1.080273 0.000000 15 H 1.080435 1.800835 4.022219 5.102379 0.000000 16 H 2.701214 2.085114 1.080300 1.801081 3.723117 17 S 3.872723 4.482055 4.286777 4.913321 4.232312 18 O 3.555102 4.056122 4.609633 5.378257 3.685522 19 O 4.519659 4.974920 3.952099 4.287513 5.133329 16 17 18 19 16 H 0.000000 17 S 4.679108 0.000000 18 O 4.679842 1.408048 0.000000 19 O 4.556308 1.407851 2.625097 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2133560 0.8625938 0.7760179 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5188136703 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Exo.chk" B after Tr= 0.000559 -0.000153 0.000400 Rot= 1.000000 0.000038 -0.000019 -0.000029 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112935361119E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-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=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.49D-07 Max=2.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.08D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.94D-09 Max=2.40D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000424319 -0.000093294 0.000315464 2 6 0.000450336 -0.000095548 0.000340150 3 6 0.000399122 -0.000087385 0.000290943 4 6 0.000269765 -0.000071699 0.000184000 5 6 0.000277542 -0.000068314 0.000193558 6 6 0.000370227 -0.000080729 0.000270977 7 1 0.000038974 -0.000008039 0.000029322 8 1 0.000045545 -0.000006944 0.000034502 9 1 0.000037714 -0.000007285 0.000029077 10 1 0.000030463 -0.000006605 0.000022514 11 6 0.000196838 -0.000055400 0.000120297 12 1 0.000009694 -0.000004270 0.000005428 13 6 0.000137535 -0.000062198 0.000097384 14 1 0.000011339 -0.000005260 0.000008088 15 1 0.000017020 -0.000004309 0.000010275 16 1 0.000002092 -0.000006733 0.000001613 17 16 -0.001315282 0.000298961 -0.001082375 18 8 -0.000353956 0.000115579 -0.000064212 19 8 -0.001049287 0.000249472 -0.000807005 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315282 RMS 0.000334100 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 = 0.000000029 at pt 47 Maximum DWI gradient std dev = 0.003007621 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 9.15262 # 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 -0.059130 -1.310783 1.717122 2 6 0 0.628907 -2.114131 0.713790 3 6 0 1.441392 -1.533433 -0.190182 4 6 0 1.674036 -0.078239 -0.217512 5 6 0 1.007075 0.735037 0.833793 6 6 0 0.113434 0.024765 1.765911 7 1 0 -0.707726 -1.834843 2.417552 8 1 0 0.453514 -3.188376 0.724994 9 1 0 1.953464 -2.119551 -0.954397 10 1 0 -0.388006 0.638387 2.515207 11 6 0 1.193995 2.059739 0.957084 12 1 0 1.838932 2.637078 0.310218 13 6 0 2.448818 0.463107 -1.172183 14 1 0 2.931620 -0.117895 -1.944394 15 1 0 0.706641 2.661796 1.710301 16 1 0 2.649696 1.521422 -1.253768 17 16 0 -1.814193 0.210250 -0.670960 18 8 0 -1.988619 1.604676 -0.585771 19 8 0 -1.318107 -0.721548 -1.602124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457888 0.000000 3 C 2.436996 1.347036 0.000000 4 C 2.875037 2.470724 1.473927 0.000000 5 C 2.470312 2.876660 2.526483 1.487111 0.000000 6 C 1.347534 2.438760 2.831564 2.525877 1.473745 7 H 1.088998 2.183437 3.392615 3.962576 3.471759 8 H 2.184600 1.088527 2.133609 3.471447 3.963765 9 H 3.441170 2.130100 1.090769 2.188158 3.498850 10 H 2.131752 3.443192 3.922070 3.497617 2.186948 11 C 3.675377 4.218970 3.779988 2.486174 1.343493 12 H 4.600829 4.919453 4.219194 2.771035 2.140999 13 C 4.217176 3.675748 2.442418 1.343406 2.485259 14 H 4.875886 4.043932 2.702182 2.136636 3.485641 15 H 4.045718 4.879401 4.663865 3.487134 2.137972 16 H 4.917857 4.601317 3.453021 2.141180 2.770292 17 S 3.331175 3.645411 3.724300 3.529389 3.240253 18 O 4.186424 4.729675 4.665746 4.047574 3.427187 19 O 3.598557 3.330707 3.204304 3.359154 3.669033 6 7 8 9 10 6 C 0.000000 7 H 2.134732 0.000000 8 H 3.394619 2.458716 0.000000 9 H 3.922229 4.305001 2.492507 0.000000 10 H 1.090605 2.495721 4.307799 5.012670 0.000000 11 C 2.441912 4.573541 5.305175 4.658005 2.636421 12 H 3.452618 5.560971 6.002278 4.923199 3.716988 13 C 3.778699 5.303823 4.573166 2.638736 4.655657 14 H 4.661426 5.934587 4.763874 2.437932 5.610697 15 H 2.703501 4.766591 5.937963 5.613952 2.437274 16 H 4.217947 6.001282 5.560657 3.719012 4.920626 17 S 3.112635 3.865952 4.317620 4.438868 3.516956 18 O 3.527769 4.742460 5.536737 5.435602 3.621014 19 O 3.734963 4.215422 3.826141 3.616233 4.434741 11 12 13 14 15 11 C 0.000000 12 H 1.080602 0.000000 13 C 2.942379 2.701042 0.000000 14 H 4.022437 3.723858 1.080264 0.000000 15 H 1.080428 1.800813 4.022205 5.102353 0.000000 16 H 2.701243 2.085205 1.080296 1.801057 3.723120 17 S 3.888487 4.494166 4.299817 4.924638 4.246774 18 O 3.566022 4.064332 4.619297 5.387194 3.695115 19 O 4.538254 4.990422 3.972150 4.306010 5.149638 16 17 18 19 16 H 0.000000 17 S 4.688832 0.000000 18 O 4.686909 1.407873 0.000000 19 O 4.571184 1.407627 2.625619 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2117140 0.8539610 0.7697351 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0531711220 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Exo.chk" B after Tr= 0.000564 -0.000149 0.000409 Rot= 1.000000 0.000035 -0.000023 -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) = -0.114653689112E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-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=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=4.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.12D-08 Max=6.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.07D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-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 0.000403619 -0.000085568 0.000304200 2 6 0.000406354 -0.000084791 0.000309262 3 6 0.000346258 -0.000076724 0.000255441 4 6 0.000243900 -0.000064143 0.000168959 5 6 0.000261226 -0.000061995 0.000184594 6 6 0.000358289 -0.000074341 0.000264981 7 1 0.000037982 -0.000007367 0.000028800 8 1 0.000040501 -0.000006191 0.000030804 9 1 0.000031380 -0.000006477 0.000024008 10 1 0.000030655 -0.000006152 0.000022991 11 6 0.000186743 -0.000050208 0.000115303 12 1 0.000008416 -0.000003992 0.000004936 13 6 0.000131727 -0.000057492 0.000095074 14 1 0.000010258 -0.000004852 0.000007523 15 1 0.000016842 -0.000003935 0.000010328 16 1 0.000003741 -0.000005912 0.000002805 17 16 -0.001238870 0.000269902 -0.001014161 18 8 -0.000332279 0.000098167 -0.000074799 19 8 -0.000946740 0.000232072 -0.000741048 ------------------------------------------------------------------- Cartesian Forces: Max 0.001238870 RMS 0.000309910 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 = 0.000000027 at pt 45 Maximum DWI gradient std dev = 0.003012135 at pt 95 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 9.45772 # 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 -0.048966 -1.312812 1.724861 2 6 0 0.638868 -2.116153 0.721348 3 6 0 1.449690 -1.535322 -0.183980 4 6 0 1.679942 -0.079829 -0.213239 5 6 0 1.013607 0.733446 0.838443 6 6 0 0.122572 0.022838 1.772749 7 1 0 -0.696217 -1.837071 2.426348 8 1 0 0.465179 -3.190672 0.734057 9 1 0 1.962295 -2.121572 -0.947726 10 1 0 -0.378622 0.636468 2.522170 11 6 0 1.198683 2.058558 0.960007 12 1 0 1.841607 2.636224 0.311442 13 6 0 2.452210 0.461708 -1.169843 14 1 0 2.934658 -0.119331 -1.942233 15 1 0 0.711778 2.660632 1.713490 16 1 0 2.651266 1.520250 -1.252895 17 16 0 -1.825848 0.212573 -0.680438 18 8 0 -1.994949 1.606975 -0.587234 19 8 0 -1.335444 -0.717442 -1.616072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457912 0.000000 3 C 2.437037 1.347002 0.000000 4 C 2.874995 2.470608 1.473883 0.000000 5 C 2.470216 2.876517 2.526425 1.487095 0.000000 6 C 1.347471 2.438706 2.831588 2.525884 1.473715 7 H 1.088976 2.183430 3.392607 3.962506 3.471671 8 H 2.184581 1.088540 2.133597 3.471363 3.963630 9 H 3.441218 2.130093 1.090762 2.188129 3.498790 10 H 2.131681 3.443133 3.922071 3.497603 2.186926 11 C 3.675291 4.218834 3.779905 2.486125 1.343486 12 H 4.600749 4.919317 4.219103 2.770987 2.140999 13 C 4.217121 3.675619 2.442355 1.343410 2.485283 14 H 4.875857 4.043837 2.702150 2.136655 3.485660 15 H 4.045629 4.879276 4.663790 3.487084 2.137956 16 H 4.917775 4.601174 3.452952 2.141169 2.770321 17 S 3.357018 3.669168 3.745765 3.548850 3.262026 18 O 4.202117 4.744582 4.679976 4.060788 3.441949 19 O 3.629232 3.364199 3.236786 3.386303 3.694287 6 7 8 9 10 6 C 0.000000 7 H 2.134683 0.000000 8 H 3.394540 2.458643 0.000000 9 H 3.922252 4.304998 2.492534 0.000000 10 H 1.090582 2.495685 4.307707 5.012669 0.000000 11 C 2.441868 4.573481 5.305044 4.657901 2.636396 12 H 3.452576 5.560912 6.002155 4.923077 3.716955 13 C 3.778712 5.303732 4.573074 2.638690 4.655653 14 H 4.661452 5.934509 4.763821 2.437930 5.610700 15 H 2.703449 4.766545 5.937833 5.613853 2.437248 16 H 4.217944 6.001173 5.560551 3.718961 4.920610 17 S 3.138546 3.889631 4.339548 4.457545 3.539894 18 O 3.544420 4.757083 5.551166 5.449018 3.636316 19 O 3.762703 4.243035 3.857747 3.646005 4.457985 11 12 13 14 15 11 C 0.000000 12 H 1.080595 0.000000 13 C 2.942367 2.701029 0.000000 14 H 4.022414 3.723828 1.080255 0.000000 15 H 1.080419 1.800791 4.022186 5.102324 0.000000 16 H 2.701242 2.085209 1.080292 1.801034 3.723107 17 S 3.904678 4.506454 4.313162 4.936062 4.261858 18 O 3.577313 4.072607 4.629070 5.396034 3.705387 19 O 4.556771 5.005600 3.991972 4.324106 5.166090 16 17 18 19 16 H 0.000000 17 S 4.699178 0.000000 18 O 4.694458 1.407707 0.000000 19 O 4.586177 1.407421 2.626094 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2100701 0.8453958 0.7634827 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5906035703 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Exo.chk" B after Tr= 0.000567 -0.000145 0.000417 Rot= 1.000000 0.000032 -0.000026 -0.000023 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116243509141E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-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=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.42D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.05D-08 Max=6.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.90D-09 Max=2.37D-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 0.000384312 -0.000078550 0.000293670 2 6 0.000365430 -0.000074789 0.000280798 3 6 0.000298484 -0.000067330 0.000223858 4 6 0.000220460 -0.000057312 0.000155689 5 6 0.000246420 -0.000056198 0.000176862 6 6 0.000348261 -0.000068414 0.000260250 7 1 0.000037071 -0.000006728 0.000028211 8 1 0.000035766 -0.000005541 0.000027388 9 1 0.000025647 -0.000005715 0.000019649 10 1 0.000031052 -0.000005768 0.000023504 11 6 0.000176362 -0.000045302 0.000110039 12 1 0.000006998 -0.000003783 0.000004449 13 6 0.000125508 -0.000052995 0.000092615 14 1 0.000009168 -0.000004446 0.000006986 15 1 0.000016578 -0.000003577 0.000010260 16 1 0.000005098 -0.000005160 0.000003809 17 16 -0.001164667 0.000243400 -0.000951592 18 8 -0.000312486 0.000082502 -0.000083387 19 8 -0.000855462 0.000215706 -0.000683057 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164667 RMS 0.000287895 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 = 0.000000024 at pt 47 Maximum DWI gradient std dev = 0.003068693 at pt 95 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 9.76283 # 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 -0.038522 -1.314817 1.732920 2 6 0 0.648501 -2.118081 0.728760 3 6 0 1.457393 -1.537091 -0.178146 4 6 0 1.685705 -0.081365 -0.209001 5 6 0 1.020264 0.731886 0.843245 6 6 0 0.132157 0.020912 1.780014 7 1 0 -0.684161 -1.839296 2.435695 8 1 0 0.476246 -3.192827 0.742764 9 1 0 1.969994 -2.123404 -0.941838 10 1 0 -0.368394 0.634497 2.529868 11 6 0 1.203444 2.057419 0.963014 12 1 0 1.844091 2.635441 0.312526 13 6 0 2.455680 0.460320 -1.167374 14 1 0 2.937582 -0.120738 -1.940078 15 1 0 0.717201 2.659489 1.716913 16 1 0 2.653309 1.519032 -1.251608 17 16 0 -1.837643 0.214800 -0.690046 18 8 0 -2.001375 1.609137 -0.588971 19 8 0 -1.352363 -0.713311 -1.629949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457933 0.000000 3 C 2.437076 1.346973 0.000000 4 C 2.874964 2.470506 1.473844 0.000000 5 C 2.470130 2.876391 2.526376 1.487081 0.000000 6 C 1.347413 2.438655 2.831609 2.525896 1.473687 7 H 1.088954 2.183423 3.392602 3.962449 3.471590 8 H 2.184563 1.088553 2.133586 3.471289 3.963512 9 H 3.441261 2.130087 1.090756 2.188103 3.498741 10 H 2.131612 3.443073 3.922070 3.497597 2.186905 11 C 3.675216 4.218725 3.779846 2.486079 1.343480 12 H 4.600684 4.919214 4.219042 2.770941 2.140999 13 C 4.217091 3.675510 2.442294 1.343415 2.485308 14 H 4.875852 4.043757 2.702114 2.136674 3.485680 15 H 4.045551 4.879175 4.663734 3.487037 2.137942 16 H 4.917730 4.601055 3.452886 2.141158 2.770351 17 S 3.383390 3.692730 3.766753 3.568347 3.284204 18 O 4.218232 4.759245 4.693677 4.073909 3.457039 19 O 3.660174 3.397108 3.268191 3.412961 3.719495 6 7 8 9 10 6 C 0.000000 7 H 2.134635 0.000000 8 H 3.394467 2.458579 0.000000 9 H 3.922271 4.304996 2.492556 0.000000 10 H 1.090559 2.495642 4.307618 5.012666 0.000000 11 C 2.441825 4.573427 5.304943 4.657825 2.636364 12 H 3.452536 5.560862 6.002068 4.922995 3.716917 13 C 3.778748 5.303673 4.572994 2.638633 4.655677 14 H 4.661498 5.934464 4.763775 2.437905 5.610729 15 H 2.703396 4.766501 5.937730 5.613779 2.437212 16 H 4.217974 6.001107 5.560462 3.718899 4.920636 17 S 3.165265 3.914089 4.361073 4.475343 3.564083 18 O 3.561813 4.772353 5.565159 5.461515 3.652904 19 O 3.790874 4.271276 3.888648 3.674223 4.482059 11 12 13 14 15 11 C 0.000000 12 H 1.080589 0.000000 13 C 2.942341 2.700981 0.000000 14 H 4.022381 3.723771 1.080245 0.000000 15 H 1.080410 1.800768 4.022160 5.102288 0.000000 16 H 2.701207 2.085119 1.080289 1.801013 3.723074 17 S 3.921233 4.518830 4.326748 4.947519 4.277522 18 O 3.588939 4.080884 4.638931 5.404744 3.716316 19 O 4.575210 5.020425 4.011556 4.341768 5.182698 16 17 18 19 16 H 0.000000 17 S 4.710099 0.000000 18 O 4.702478 1.407551 0.000000 19 O 4.601294 1.407232 2.626521 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2084190 0.8369116 0.7572728 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1314661189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Exo.chk" B after Tr= 0.000567 -0.000141 0.000424 Rot= 1.000000 0.000030 -0.000030 -0.000020 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117717719622E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-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=2.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.01D-06 Max=4.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.84D-07 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.98D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.05D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.88D-09 Max=2.35D-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 0.000366395 -0.000072210 0.000283746 2 6 0.000327688 -0.000065517 0.000254849 3 6 0.000255298 -0.000059042 0.000195774 4 6 0.000199089 -0.000051150 0.000143879 5 6 0.000232728 -0.000050870 0.000170002 6 6 0.000339398 -0.000062897 0.000256128 7 1 0.000036264 -0.000006120 0.000027549 8 1 0.000031375 -0.000004953 0.000024284 9 1 0.000020428 -0.000004960 0.000015939 10 1 0.000031562 -0.000005464 0.000023923 11 6 0.000165932 -0.000040727 0.000104683 12 1 0.000005501 -0.000003656 0.000004025 13 6 0.000119152 -0.000048738 0.000090091 14 1 0.000008101 -0.000004042 0.000006497 15 1 0.000016263 -0.000003244 0.000010098 16 1 0.000006220 -0.000004498 0.000004659 17 16 -0.001092230 0.000219105 -0.000893852 18 8 -0.000294433 0.000068465 -0.000090164 19 8 -0.000774731 0.000200518 -0.000632108 ------------------------------------------------------------------- Cartesian Forces: Max 0.001092230 RMS 0.000267800 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 = 0.000000020 at pt 55 Maximum DWI gradient std dev = 0.003184280 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.06793 # 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 -0.027806 -1.316795 1.741303 2 6 0 0.657769 -2.119910 0.736011 3 6 0 1.464472 -1.538738 -0.172687 4 6 0 1.691309 -0.082844 -0.204797 5 6 0 1.027040 0.730362 0.848206 6 6 0 0.142205 0.018990 1.787724 7 1 0 -0.671554 -1.841511 2.445603 8 1 0 0.486662 -3.194836 0.751089 9 1 0 1.976524 -2.125047 -0.936743 10 1 0 -0.357274 0.632476 2.538342 11 6 0 1.208253 2.056329 0.966091 12 1 0 1.846337 2.634741 0.313442 13 6 0 2.459213 0.458948 -1.164779 14 1 0 2.940367 -0.122111 -1.937936 15 1 0 0.722887 2.658375 1.720560 16 1 0 2.655819 1.517775 -1.249907 17 16 0 -1.849524 0.216925 -0.699771 18 8 0 -2.007898 1.611153 -0.590973 19 8 0 -1.368878 -0.709164 -1.643781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457950 0.000000 3 C 2.437111 1.346946 0.000000 4 C 2.874943 2.470418 1.473809 0.000000 5 C 2.470055 2.876282 2.526338 1.487069 0.000000 6 C 1.347360 2.438606 2.831628 2.525913 1.473662 7 H 1.088934 2.183417 3.392598 3.962405 3.471516 8 H 2.184546 1.088564 2.133574 3.471223 3.963410 9 H 3.441300 2.130082 1.090751 2.188078 3.498703 10 H 2.131543 3.443013 3.922067 3.497598 2.186885 11 C 3.675155 4.218642 3.779811 2.486038 1.343475 12 H 4.600634 4.919143 4.219012 2.770897 2.141000 13 C 4.217088 3.675419 2.442233 1.343420 2.485335 14 H 4.875871 4.043693 2.702073 2.136693 3.485702 15 H 4.045484 4.879096 4.663699 3.486993 2.137930 16 H 4.917720 4.600960 3.452822 2.141148 2.770383 17 S 3.410249 3.716018 3.787181 3.587807 3.306731 18 O 4.234755 4.773625 4.706817 4.086917 3.472446 19 O 3.691407 3.429419 3.298512 3.439143 3.744685 6 7 8 9 10 6 C 0.000000 7 H 2.134589 0.000000 8 H 3.394398 2.458522 0.000000 9 H 3.922288 4.304994 2.492572 0.000000 10 H 1.090537 2.495593 4.307531 5.012660 0.000000 11 C 2.441781 4.573378 5.304871 4.657781 2.636324 12 H 3.452496 5.560820 6.002018 4.922956 3.716873 13 C 3.778804 5.303646 4.572925 2.638563 4.655729 14 H 4.661563 5.934452 4.763735 2.437854 5.610784 15 H 2.703342 4.766458 5.937656 5.613732 2.437166 16 H 4.218035 6.001084 5.560390 3.718826 4.920703 17 S 3.192772 3.939308 4.382109 4.492174 3.589550 18 O 3.579962 4.788267 5.578664 5.473058 3.670829 19 O 3.819530 4.300178 3.918801 3.700857 4.507050 11 12 13 14 15 11 C 0.000000 12 H 1.080584 0.000000 13 C 2.942300 2.700894 0.000000 14 H 4.022336 3.723686 1.080237 0.000000 15 H 1.080400 1.800745 4.022125 5.102246 0.000000 16 H 2.701136 2.084931 1.080285 1.800993 3.723019 17 S 3.938083 4.531206 4.340509 4.958936 4.293713 18 O 3.600869 4.089111 4.648861 5.413302 3.727874 19 O 4.593582 5.034882 4.030907 4.358985 5.199480 16 17 18 19 16 H 0.000000 17 S 4.721544 0.000000 18 O 4.710963 1.407405 0.000000 19 O 4.616556 1.407060 2.626904 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2067576 0.8285218 0.7511169 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6761409826 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Exo.chk" B after Tr= 0.000567 -0.000136 0.000432 Rot= 1.000000 0.000027 -0.000035 -0.000016 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119087742685E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-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=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.71D-07 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.91D-08 Max=6.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=9.94D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.86D-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 0.000349754 -0.000066521 0.000274239 2 6 0.000293088 -0.000056921 0.000231366 3 6 0.000216293 -0.000051713 0.000170841 4 6 0.000179522 -0.000045608 0.000133286 5 6 0.000219836 -0.000045984 0.000163731 6 6 0.000331138 -0.000057725 0.000252089 7 1 0.000035560 -0.000005545 0.000026794 8 1 0.000027348 -0.000004396 0.000021505 9 1 0.000015663 -0.000004183 0.000012836 10 1 0.000032118 -0.000005252 0.000024153 11 6 0.000155617 -0.000036513 0.000099355 12 1 0.000003963 -0.000003618 0.000003692 13 6 0.000112821 -0.000044743 0.000087545 14 1 0.000007078 -0.000003638 0.000006064 15 1 0.000015911 -0.000002942 0.000009853 16 1 0.000007144 -0.000003945 0.000005373 17 16 -0.001021199 0.000196708 -0.000840113 18 8 -0.000277987 0.000055975 -0.000095323 19 8 -0.000703668 0.000186564 -0.000587287 ------------------------------------------------------------------- Cartesian Forces: Max 0.001021199 RMS 0.000249369 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 = 0.000000017 at pt 59 Maximum DWI gradient std dev = 0.003365628 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.37303 # 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 -0.016824 -1.318739 1.750012 2 6 0 0.666648 -2.121635 0.743093 3 6 0 1.470905 -1.540260 -0.167607 4 6 0 1.696742 -0.084263 -0.200630 5 6 0 1.033925 0.728876 0.853324 6 6 0 0.152720 0.017074 1.795887 7 1 0 -0.658394 -1.843712 2.456075 8 1 0 0.496387 -3.196694 0.759017 9 1 0 1.981858 -2.126503 -0.932445 10 1 0 -0.345235 0.630406 2.547612 11 6 0 1.213085 2.055294 0.969228 12 1 0 1.848305 2.634129 0.314173 13 6 0 2.462792 0.457595 -1.162060 14 1 0 2.942993 -0.123445 -1.935812 15 1 0 0.728811 2.657295 1.724420 16 1 0 2.658786 1.516484 -1.247794 17 16 0 -1.861428 0.218946 -0.709595 18 8 0 -2.014517 1.613015 -0.593229 19 8 0 -1.385017 -0.705011 -1.657601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457965 0.000000 3 C 2.437144 1.346923 0.000000 4 C 2.874933 2.470342 1.473778 0.000000 5 C 2.469990 2.876189 2.526309 1.487058 0.000000 6 C 1.347310 2.438560 2.831645 2.525936 1.473638 7 H 1.088914 2.183412 3.392596 3.962374 3.471450 8 H 2.184530 1.088574 2.133563 3.471167 3.963325 9 H 3.441335 2.130077 1.090747 2.188056 3.498677 10 H 2.131475 3.442953 3.922062 3.497607 2.186867 11 C 3.675105 4.218586 3.779798 2.485999 1.343471 12 H 4.600599 4.919104 4.219013 2.770857 2.141002 13 C 4.217111 3.675347 2.442172 1.343426 2.485363 14 H 4.875915 4.043643 2.702028 2.136712 3.485725 15 H 4.045426 4.879041 4.663683 3.486953 2.137919 16 H 4.917746 4.600887 3.452760 2.141139 2.770415 17 S 3.437543 3.738955 3.806967 3.607153 3.329536 18 O 4.251675 4.787694 4.719372 4.099797 3.488154 19 O 3.722961 3.461139 3.327764 3.464871 3.769888 6 7 8 9 10 6 C 0.000000 7 H 2.134544 0.000000 8 H 3.394335 2.458473 0.000000 9 H 3.922303 4.304994 2.492584 0.000000 10 H 1.090516 2.495537 4.307447 5.012654 0.000000 11 C 2.441737 4.573335 5.304830 4.657767 2.636278 12 H 3.452458 5.560786 6.002005 4.922957 3.716823 13 C 3.778882 5.303652 4.572867 2.638481 4.655808 14 H 4.661647 5.934474 4.763701 2.437779 5.610867 15 H 2.703287 4.766416 5.937610 5.613713 2.437109 16 H 4.218127 6.001104 5.560334 3.718741 4.920811 17 S 3.221022 3.965263 4.402580 4.507952 3.616288 18 O 3.598864 4.804819 5.591647 5.483619 3.690109 19 O 3.848717 4.329774 3.948190 3.725900 4.533023 11 12 13 14 15 11 C 0.000000 12 H 1.080580 0.000000 13 C 2.942244 2.700770 0.000000 14 H 4.022281 3.723572 1.080228 0.000000 15 H 1.080389 1.800721 4.022081 5.102197 0.000000 16 H 2.701029 2.084647 1.080283 1.800975 3.722943 17 S 3.955154 4.543493 4.354372 4.970241 4.310373 18 O 3.613073 4.097249 4.658848 5.421691 3.740036 19 O 4.611902 5.048972 4.050043 4.375762 5.216458 16 17 18 19 16 H 0.000000 17 S 4.733455 0.000000 18 O 4.719908 1.407269 0.000000 19 O 4.631989 1.406904 2.627243 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2050849 0.8202391 0.7450258 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2250093832 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Exo.chk" B after Tr= 0.000565 -0.000130 0.000439 Rot= 1.000000 0.000024 -0.000039 -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) = -0.120363495903E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-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=2.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.58D-07 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.85D-08 Max=6.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=9.71D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=2.32D-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 0.000334186 -0.000061433 0.000264911 2 6 0.000261511 -0.000048943 0.000210227 3 6 0.000181143 -0.000045230 0.000148768 4 6 0.000161561 -0.000040654 0.000123692 5 6 0.000207534 -0.000041492 0.000157844 6 6 0.000323047 -0.000052877 0.000247761 7 1 0.000034945 -0.000005001 0.000025928 8 1 0.000023678 -0.000003844 0.000019045 9 1 0.000011305 -0.000003363 0.000010305 10 1 0.000032670 -0.000005138 0.000024131 11 6 0.000145481 -0.000032672 0.000094093 12 1 0.000002422 -0.000003675 0.000003476 13 6 0.000106606 -0.000041015 0.000084982 14 1 0.000006114 -0.000003233 0.000005693 15 1 0.000015531 -0.000002672 0.000009529 16 1 0.000007886 -0.000003514 0.000005966 17 16 -0.000951259 0.000175951 -0.000789617 18 8 -0.000263030 0.000044948 -0.000099056 19 8 -0.000641333 0.000173855 -0.000547680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000951259 RMS 0.000232358 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 = 0.000000014 at pt 71 Maximum DWI gradient std dev = 0.003635664 at pt 191 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.67813 # 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 -0.005584 -1.320648 1.759042 2 6 0 0.675119 -2.123254 0.750002 3 6 0 1.476676 -1.541658 -0.162905 4 6 0 1.701988 -0.085621 -0.196499 5 6 0 1.040903 0.727433 0.858595 6 6 0 0.163699 0.015167 1.804500 7 1 0 -0.644686 -1.845896 2.467108 8 1 0 0.505401 -3.198399 0.766544 9 1 0 1.985981 -2.127772 -0.928936 10 1 0 -0.332271 0.628290 2.557677 11 6 0 1.217915 2.054316 0.972416 12 1 0 1.849961 2.633610 0.314707 13 6 0 2.466406 0.456264 -1.159221 14 1 0 2.945449 -0.124739 -1.933707 15 1 0 0.734949 2.656255 1.728478 16 1 0 2.662198 1.515163 -1.245274 17 16 0 -1.873289 0.220859 -0.719496 18 8 0 -2.021238 1.614718 -0.595728 19 8 0 -1.400816 -0.700857 -1.671438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457977 0.000000 3 C 2.437175 1.346903 0.000000 4 C 2.874933 2.470278 1.473750 0.000000 5 C 2.469934 2.876110 2.526289 1.487049 0.000000 6 C 1.347265 2.438516 2.831660 2.525963 1.473617 7 H 1.088896 2.183407 3.392596 3.962355 3.471390 8 H 2.184516 1.088584 2.133552 3.471118 3.963255 9 H 3.441367 2.130073 1.090745 2.188035 3.498662 10 H 2.131408 3.442894 3.922058 3.497623 2.186851 11 C 3.675066 4.218553 3.779807 2.485965 1.343469 12 H 4.600577 4.919095 4.219042 2.770820 2.141004 13 C 4.217157 3.675290 2.442111 1.343432 2.485392 14 H 4.875981 4.043607 2.701979 2.136730 3.485748 15 H 4.045378 4.879007 4.663686 3.486917 2.137911 16 H 4.917805 4.600836 3.452700 2.141131 2.770448 17 S 3.465215 3.761472 3.826033 3.626302 3.352537 18 O 4.268978 4.801433 4.731326 4.112536 3.504146 19 O 3.754865 3.492290 3.355977 3.490180 3.795138 6 7 8 9 10 6 C 0.000000 7 H 2.134500 0.000000 8 H 3.394277 2.458431 0.000000 9 H 3.922317 4.304995 2.492591 0.000000 10 H 1.090497 2.495477 4.307366 5.012648 0.000000 11 C 2.441693 4.573297 5.304816 4.657781 2.636225 12 H 3.452420 5.560761 6.002027 4.922998 3.716767 13 C 3.778978 5.303688 4.572819 2.638387 4.655913 14 H 4.661748 5.934528 4.763673 2.437681 5.610975 15 H 2.703231 4.766376 5.937591 5.613720 2.437042 16 H 4.218247 6.001165 5.560293 3.718644 4.920958 17 S 3.249951 3.991915 4.422421 4.522598 3.644256 18 O 3.618509 4.822002 5.604087 5.493183 3.710743 19 O 3.878472 4.360093 3.976825 3.749372 4.560026 11 12 13 14 15 11 C 0.000000 12 H 1.080576 0.000000 13 C 2.942172 2.700612 0.000000 14 H 4.022214 3.723433 1.080220 0.000000 15 H 1.080378 1.800698 4.022029 5.102141 0.000000 16 H 2.700887 2.084273 1.080281 1.800958 3.722846 17 S 3.972363 4.555605 4.368264 4.981363 4.327429 18 O 3.625525 4.105267 4.668886 5.429906 3.752773 19 O 4.630194 5.062706 4.068993 4.392120 5.233654 16 17 18 19 16 H 0.000000 17 S 4.745768 0.000000 18 O 4.729312 1.407143 0.000000 19 O 4.647628 1.406764 2.627539 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2034025 0.8120748 0.7390087 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7784248565 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Exo.chk" B after Tr= 0.000562 -0.000125 0.000446 Rot= 1.000000 0.000022 -0.000043 -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) = -0.121553434762E-01 A.U. after 13 cycles NFock= 12 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=1.46D-02 Max=2.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=4.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.45D-07 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.78D-08 Max=6.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.82D-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 0.000319478 -0.000056903 0.000255545 2 6 0.000232768 -0.000041524 0.000191245 3 6 0.000149571 -0.000039489 0.000129301 4 6 0.000145048 -0.000036246 0.000114954 5 6 0.000195662 -0.000037379 0.000152161 6 6 0.000314806 -0.000048324 0.000242878 7 1 0.000034399 -0.000004483 0.000024926 8 1 0.000020351 -0.000003277 0.000016887 9 1 0.000007318 -0.000002485 0.000008313 10 1 0.000033178 -0.000005121 0.000023817 11 6 0.000135566 -0.000029196 0.000088913 12 1 0.000000894 -0.000003815 0.000003381 13 6 0.000100547 -0.000037560 0.000082378 14 1 0.000005219 -0.000002830 0.000005387 15 1 0.000015130 -0.000002437 0.000009137 16 1 0.000008463 -0.000003213 0.000006446 17 16 -0.000882170 0.000156587 -0.000741721 18 8 -0.000249455 0.000035313 -0.000101541 19 8 -0.000586774 0.000162381 -0.000512408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882170 RMS 0.000216544 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 = 0.000000012 at pt 63 Maximum DWI gradient std dev = 0.004034599 at pt 191 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.98324 # 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 0.005902 -1.322518 1.768386 2 6 0 0.683172 -2.124765 0.756738 3 6 0 1.481778 -1.542931 -0.158574 4 6 0 1.707038 -0.086916 -0.192408 5 6 0 1.047960 0.726033 0.864010 6 6 0 0.175128 0.013272 1.813549 7 1 0 -0.630438 -1.848061 2.478691 8 1 0 0.513693 -3.199951 0.773677 9 1 0 1.988891 -2.128858 -0.926198 10 1 0 -0.318392 0.626132 2.568521 11 6 0 1.222720 2.053399 0.975645 12 1 0 1.851281 2.633184 0.315041 13 6 0 2.470045 0.454956 -1.156265 14 1 0 2.947727 -0.125993 -1.931620 15 1 0 0.741274 2.655259 1.732723 16 1 0 2.666042 1.513812 -1.242356 17 16 0 -1.885040 0.222662 -0.729449 18 8 0 -2.028069 1.616257 -0.598458 19 8 0 -1.416322 -0.696704 -1.685328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457987 0.000000 3 C 2.437205 1.346885 0.000000 4 C 2.874941 2.470224 1.473725 0.000000 5 C 2.469887 2.876044 2.526277 1.487041 0.000000 6 C 1.347223 2.438475 2.831673 2.525995 1.473597 7 H 1.088879 2.183405 3.392599 3.962347 3.471336 8 H 2.184503 1.088593 2.133540 3.471077 3.963199 9 H 3.441397 2.130069 1.090743 2.188016 3.498657 10 H 2.131342 3.442837 3.922052 3.497647 2.186837 11 C 3.675037 4.218541 3.779835 2.485933 1.343467 12 H 4.600567 4.919112 4.219097 2.770787 2.141009 13 C 4.217226 3.675249 2.442050 1.343438 2.485421 14 H 4.876069 4.043584 2.701927 2.136749 3.485773 15 H 4.045337 4.878991 4.663706 3.486884 2.137904 16 H 4.917893 4.600804 3.452643 2.141124 2.770481 17 S 3.493196 3.783500 3.844305 3.645172 3.375645 18 O 4.286651 4.814834 4.742678 4.125130 3.520406 19 O 3.787149 3.522913 3.383203 3.515114 3.820469 6 7 8 9 10 6 C 0.000000 7 H 2.134458 0.000000 8 H 3.394225 2.458396 0.000000 9 H 3.922330 4.304997 2.492594 0.000000 10 H 1.090478 2.495411 4.307289 5.012643 0.000000 11 C 2.441649 4.573263 5.304828 4.657822 2.636166 12 H 3.452384 5.560744 6.002079 4.923074 3.716708 13 C 3.779090 5.303752 4.572781 2.638282 4.656041 14 H 4.661866 5.934612 4.763650 2.437561 5.611105 15 H 2.703174 4.766336 5.937596 5.613750 2.436967 16 H 4.218392 6.001263 5.560265 3.718539 4.921139 17 S 3.279478 4.019214 4.441574 4.536044 3.673388 18 O 3.638875 4.839805 5.615974 5.501751 3.732706 19 O 3.908825 4.391160 4.004736 3.771316 4.588090 11 12 13 14 15 11 C 0.000000 12 H 1.080573 0.000000 13 C 2.942088 2.700424 0.000000 14 H 4.022138 3.723270 1.080212 0.000000 15 H 1.080367 1.800674 4.021969 5.102079 0.000000 16 H 2.700715 2.083822 1.080279 1.800942 3.722732 17 S 3.989626 4.567458 4.382111 4.992235 4.344807 18 O 3.638204 4.113147 4.678974 5.437950 3.766058 19 O 4.648482 5.076107 4.087796 4.408094 5.251090 16 17 18 19 16 H 0.000000 17 S 4.758412 0.000000 18 O 4.739174 1.407026 0.000000 19 O 4.663507 1.406639 2.627795 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2017139 0.8040389 0.7330735 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.3366955741 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Exo.chk" B after Tr= 0.000557 -0.000119 0.000452 Rot= 1.000000 0.000019 -0.000047 -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) = -0.122664662951E-01 A.U. after 13 cycles NFock= 12 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=1.46D-02 Max=2.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.32D-07 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.71D-08 Max=6.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.81D-09 Max=2.30D-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 0.000305414 -0.000052882 0.000245959 2 6 0.000206633 -0.000034617 0.000174202 3 6 0.000121329 -0.000034406 0.000112215 4 6 0.000129863 -0.000032346 0.000106916 5 6 0.000184106 -0.000033611 0.000146578 6 6 0.000306201 -0.000044041 0.000237255 7 1 0.000033895 -0.000003986 0.000023777 8 1 0.000017350 -0.000002688 0.000015012 9 1 0.000003682 -0.000001543 0.000006821 10 1 0.000033614 -0.000005198 0.000023200 11 6 0.000125884 -0.000026076 0.000083807 12 1 -0.000000598 -0.000004038 0.000003406 13 6 0.000094649 -0.000034372 0.000079725 14 1 0.000004393 -0.000002430 0.000005136 15 1 0.000014701 -0.000002234 0.000008677 16 1 0.000008889 -0.000003046 0.000006825 17 16 -0.000813852 0.000138406 -0.000695867 18 8 -0.000237133 0.000027021 -0.000102949 19 8 -0.000539022 0.000152087 -0.000480695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000813852 RMS 0.000201737 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 = 0.000000010 at pt 18 Maximum DWI gradient std dev = 0.004664199 at pt 25 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 11.28834 # 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 0.017623 -1.324348 1.778030 2 6 0 0.690803 -2.126168 0.763306 3 6 0 1.486211 -1.544079 -0.154602 4 6 0 1.711883 -0.088150 -0.188356 5 6 0 1.055078 0.724679 0.869560 6 6 0 0.186991 0.011391 1.823016 7 1 0 -0.615661 -1.850207 2.490804 8 1 0 0.521264 -3.201350 0.780426 9 1 0 1.990600 -2.129762 -0.924206 10 1 0 -0.303618 0.623935 2.580116 11 6 0 1.227480 2.052544 0.978908 12 1 0 1.852245 2.632852 0.315172 13 6 0 2.473698 0.453670 -1.153195 14 1 0 2.949825 -0.127210 -1.929548 15 1 0 0.747757 2.654309 1.737139 16 1 0 2.670301 1.512431 -1.239052 17 16 0 -1.896611 0.224355 -0.739427 18 8 0 -2.035022 1.617630 -0.601409 19 8 0 -1.431587 -0.692551 -1.699301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457996 0.000000 3 C 2.437232 1.346869 0.000000 4 C 2.874957 2.470179 1.473703 0.000000 5 C 2.469847 2.875990 2.526272 1.487034 0.000000 6 C 1.347185 2.438436 2.831684 2.526029 1.473579 7 H 1.088863 2.183403 3.392603 3.962349 3.471288 8 H 2.184491 1.088601 2.133529 3.471042 3.963156 9 H 3.441425 2.130066 1.090743 2.187999 3.498661 10 H 2.131277 3.442780 3.922047 3.497677 2.186826 11 C 3.675017 4.218547 3.779879 2.485904 1.343467 12 H 4.600567 4.919150 4.219173 2.770756 2.141014 13 C 4.217313 3.675222 2.441991 1.343445 2.485451 14 H 4.876175 4.043573 2.701873 2.136767 3.485797 15 H 4.045303 4.878991 4.663739 3.486854 2.137899 16 H 4.918008 4.600789 3.452587 2.141118 2.770513 17 S 3.521414 3.804980 3.861717 3.663682 3.398769 18 O 4.304685 4.827897 4.753433 4.137583 3.536924 19 O 3.819844 3.553059 3.409507 3.539727 3.845919 6 7 8 9 10 6 C 0.000000 7 H 2.134418 0.000000 8 H 3.394177 2.458368 0.000000 9 H 3.922342 4.305001 2.492593 0.000000 10 H 1.090461 2.495341 4.307216 5.012639 0.000000 11 C 2.441606 4.573233 5.304860 4.657883 2.636105 12 H 3.452350 5.560733 6.002156 4.923179 3.716646 13 C 3.779216 5.303840 4.572752 2.638170 4.656187 14 H 4.661995 5.934722 4.763634 2.437426 5.611254 15 H 2.703118 4.766297 5.937620 5.613800 2.436887 16 H 4.218556 6.001392 5.560251 3.718427 4.921348 17 S 3.309511 4.047101 4.459991 4.548232 3.703600 18 O 3.659943 4.858215 5.627311 5.509335 3.755967 19 O 3.939803 4.422995 4.031966 3.791795 4.617235 11 12 13 14 15 11 C 0.000000 12 H 1.080571 0.000000 13 C 2.941993 2.700211 0.000000 14 H 4.022054 3.723089 1.080205 0.000000 15 H 1.080356 1.800651 4.021904 5.102013 0.000000 16 H 2.700519 2.083307 1.080278 1.800928 3.722603 17 S 4.006856 4.578968 4.395837 5.002792 4.362423 18 O 3.651092 4.120878 4.689118 5.445835 3.779863 19 O 4.666797 5.089200 4.106495 4.423731 5.268789 16 17 18 19 16 H 0.000000 17 S 4.771315 0.000000 18 O 4.749497 1.406919 0.000000 19 O 4.679665 1.406529 2.628010 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2000245 0.7961396 0.7272263 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.9000798052 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Exo.chk" B after Tr= 0.000552 -0.000114 0.000458 Rot= 1.000000 0.000017 -0.000051 -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) = -0.123703100123E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-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=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.20D-07 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.24D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.65D-08 Max=6.34D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.97D-09 Max=9.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000291799 -0.000049318 0.000236016 2 6 0.000182905 -0.000028178 0.000158894 3 6 0.000096183 -0.000029909 0.000097284 4 6 0.000115897 -0.000028917 0.000099479 5 6 0.000172805 -0.000030165 0.000141010 6 6 0.000297105 -0.000040012 0.000230819 7 1 0.000033408 -0.000003513 0.000022471 8 1 0.000014646 -0.000002070 0.000013392 9 1 0.000000374 -0.000000543 0.000005787 10 1 0.000033952 -0.000005358 0.000022277 11 6 0.000116427 -0.000023295 0.000078763 12 1 -0.000002043 -0.000004333 0.000003541 13 6 0.000088922 -0.000031445 0.000077002 14 1 0.000003637 -0.000002034 0.000004936 15 1 0.000014250 -0.000002062 0.000008158 16 1 0.000009168 -0.000003007 0.000007105 17 16 -0.000746304 0.000121269 -0.000651681 18 8 -0.000225950 0.000019990 -0.000103427 19 8 -0.000497182 0.000142900 -0.000451826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746304 RMS 0.000187785 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 = 0.000000009 at pt 18 Maximum DWI gradient std dev = 0.005557941 at pt 34 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 11.59344 # 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 0.029565 -1.326138 1.787959 2 6 0 0.698011 -2.127464 0.769711 3 6 0 1.489979 -1.545105 -0.150976 4 6 0 1.716518 -0.089321 -0.184345 5 6 0 1.062243 0.723372 0.875234 6 6 0 0.199267 0.009526 1.832878 7 1 0 -0.600373 -1.852334 2.503423 8 1 0 0.528119 -3.202598 0.786810 9 1 0 1.991126 -2.130488 -0.922924 10 1 0 -0.287976 0.621701 2.592423 11 6 0 1.232172 2.051750 0.982195 12 1 0 1.852833 2.632610 0.315103 13 6 0 2.477357 0.452404 -1.150016 14 1 0 2.951743 -0.128391 -1.927488 15 1 0 0.754370 2.653405 1.741708 16 1 0 2.674958 1.511019 -1.235377 17 16 0 -1.907933 0.225938 -0.749401 18 8 0 -2.042114 1.618836 -0.604571 19 8 0 -1.446668 -0.688397 -1.713392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458003 0.000000 3 C 2.437258 1.346855 0.000000 4 C 2.874980 2.470142 1.473683 0.000000 5 C 2.469814 2.875945 2.526273 1.487028 0.000000 6 C 1.347150 2.438399 2.831694 2.526066 1.473562 7 H 1.088849 2.183404 3.392609 3.962359 3.471246 8 H 2.184481 1.088610 2.133519 3.471013 3.963123 9 H 3.441451 2.130063 1.090745 2.187983 3.498673 10 H 2.131214 3.442725 3.922042 3.497712 2.186817 11 C 3.675003 4.218566 3.779935 2.485878 1.343468 12 H 4.600576 4.919206 4.219265 2.770729 2.141021 13 C 4.217416 3.675206 2.441933 1.343451 2.485479 14 H 4.876297 4.043572 2.701819 2.136786 3.485822 15 H 4.045275 4.879002 4.663783 3.486826 2.137895 16 H 4.918143 4.600788 3.452535 2.141113 2.770545 17 S 3.549794 3.825852 3.878210 3.681755 3.421816 18 O 4.323070 4.840630 4.763608 4.149905 3.553690 19 O 3.852978 3.582787 3.434965 3.564074 3.871525 6 7 8 9 10 6 C 0.000000 7 H 2.134379 0.000000 8 H 3.394133 2.458346 0.000000 9 H 3.922354 4.305007 2.492589 0.000000 10 H 1.090446 2.495268 4.307147 5.012636 0.000000 11 C 2.441564 4.573207 5.304907 4.657961 2.636043 12 H 3.452317 5.560727 6.002252 4.923306 3.716585 13 C 3.779350 5.303946 4.572731 2.638053 4.656348 14 H 4.662134 5.934852 4.763624 2.437278 5.611418 15 H 2.703064 4.766259 5.937660 5.613864 2.436806 16 H 4.218734 6.001547 5.560247 3.718310 4.921577 17 S 3.339954 4.075511 4.477628 4.559113 3.734793 18 O 3.681689 4.877220 5.638109 5.515959 3.780483 19 O 3.971426 4.455613 4.058571 3.810891 4.647469 11 12 13 14 15 11 C 0.000000 12 H 1.080570 0.000000 13 C 2.941890 2.699982 0.000000 14 H 4.021964 3.722894 1.080198 0.000000 15 H 1.080345 1.800627 4.021835 5.101945 0.000000 16 H 2.700305 2.082749 1.080278 1.800915 3.722464 17 S 4.023962 4.590055 4.409371 5.012972 4.380192 18 O 3.664177 4.128457 4.699329 5.453578 3.794164 19 O 4.685166 5.102018 4.125141 4.439083 5.286769 16 17 18 19 16 H 0.000000 17 S 4.784402 0.000000 18 O 4.760285 1.406821 0.000000 19 O 4.696140 1.406433 2.628187 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1983409 0.7883833 0.7214721 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.4687856359 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Exo.chk" B after Tr= 0.000546 -0.000108 0.000464 Rot= 1.000000 0.000015 -0.000054 -0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124673686711E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-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=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.96D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.07D-07 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.21D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.59D-08 Max=6.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.87D-09 Max=9.30D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000278500 -0.000046175 0.000225640 2 6 0.000161352 -0.000022173 0.000145122 3 6 0.000073903 -0.000025924 0.000084297 4 6 0.000103075 -0.000025920 0.000092561 5 6 0.000161722 -0.000027005 0.000135409 6 6 0.000287463 -0.000036223 0.000223547 7 1 0.000032920 -0.000003059 0.000021018 8 1 0.000012221 -0.000001427 0.000012001 9 1 -0.000002612 0.000000508 0.000005169 10 1 0.000034184 -0.000005595 0.000021071 11 6 0.000107194 -0.000020842 0.000073768 12 1 -0.000003430 -0.000004692 0.000003782 13 6 0.000083343 -0.000028769 0.000074194 14 1 0.000002948 -0.000001646 0.000004776 15 1 0.000013771 -0.000001917 0.000007579 16 1 0.000009316 -0.000003090 0.000007297 17 16 -0.000679673 0.000105041 -0.000608963 18 8 -0.000215776 0.000014134 -0.000103110 19 8 -0.000460420 0.000134773 -0.000425159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679673 RMS 0.000174577 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 = 0.000000007 at pt 30 Maximum DWI gradient std dev = 0.006754800 at pt 51 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 11.89854 # 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 0.041715 -1.327889 1.798156 2 6 0 0.704801 -2.128653 0.775961 3 6 0 1.493094 -1.546011 -0.147678 4 6 0 1.720938 -0.090433 -0.180374 5 6 0 1.069437 0.722110 0.881020 6 6 0 0.211934 0.007676 1.843109 7 1 0 -0.584592 -1.854443 2.516518 8 1 0 0.534271 -3.203699 0.792847 9 1 0 1.990497 -2.131039 -0.922314 10 1 0 -0.271497 0.619433 2.605402 11 6 0 1.236775 2.051016 0.985497 12 1 0 1.853032 2.632456 0.314837 13 6 0 2.481015 0.451155 -1.146731 14 1 0 2.953482 -0.129542 -1.925435 15 1 0 0.761081 2.652550 1.746413 16 1 0 2.679993 1.509572 -1.231348 17 16 0 -1.918939 0.227411 -0.759342 18 8 0 -2.049364 1.619878 -0.607939 19 8 0 -1.461621 -0.684237 -1.727629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458009 0.000000 3 C 2.437283 1.346843 0.000000 4 C 2.875008 2.470112 1.473665 0.000000 5 C 2.469787 2.875908 2.526278 1.487023 0.000000 6 C 1.347119 2.438365 2.831703 2.526104 1.473547 7 H 1.088836 2.183406 3.392617 3.962376 3.471209 8 H 2.184473 1.088618 2.133509 3.470989 3.963099 9 H 3.441477 2.130061 1.090747 2.187970 3.498689 10 H 2.131152 3.442672 3.922038 3.497750 2.186810 11 C 3.674995 4.218595 3.779999 2.485855 1.343469 12 H 4.600591 4.919272 4.219368 2.770705 2.141030 13 C 4.217528 3.675199 2.441877 1.343458 2.485507 14 H 4.876429 4.043582 2.701766 2.136804 3.485847 15 H 4.045251 4.879021 4.663833 3.486802 2.137893 16 H 4.918292 4.600800 3.452486 2.141110 2.770575 17 S 3.578257 3.846063 3.893729 3.699316 3.444693 18 O 4.341801 4.853050 4.773227 4.162110 3.570701 19 O 3.886575 3.612157 3.459658 3.588215 3.897322 6 7 8 9 10 6 C 0.000000 7 H 2.134343 0.000000 8 H 3.394095 2.458330 0.000000 9 H 3.922365 4.305015 2.492583 0.000000 10 H 1.090433 2.495194 4.307082 5.012634 0.000000 11 C 2.441524 4.573185 5.304966 4.658050 2.635984 12 H 3.452288 5.560726 6.002361 4.923447 3.716527 13 C 3.779490 5.304066 4.572716 2.637934 4.656516 14 H 4.662278 5.934998 4.763621 2.437126 5.611590 15 H 2.703011 4.766223 5.937708 5.613937 2.436728 16 H 4.218921 6.001718 5.560253 3.718193 4.921818 17 S 3.370705 4.104370 4.494447 4.568648 3.766861 18 O 3.704093 4.896805 5.648387 5.521657 3.806213 19 O 4.003711 4.489025 4.084614 3.828693 4.678793 11 12 13 14 15 11 C 0.000000 12 H 1.080569 0.000000 13 C 2.941783 2.699744 0.000000 14 H 4.021871 3.722693 1.080192 0.000000 15 H 1.080334 1.800603 4.021765 5.101875 0.000000 16 H 2.700082 2.082167 1.080278 1.800903 3.722322 17 S 4.040858 4.600638 4.422638 5.022716 4.398024 18 O 3.677449 4.135883 4.709623 5.461203 3.808935 19 O 4.703616 5.114592 4.143783 4.454206 5.305047 16 17 18 19 16 H 0.000000 17 S 4.797594 0.000000 18 O 4.771544 1.406733 0.000000 19 O 4.712968 1.406351 2.628326 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1966710 0.7807754 0.7158146 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.0429878736 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Exo.chk" B after Tr= 0.000539 -0.000103 0.000469 Rot= 1.000000 0.000014 -0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125580603667E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-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=2.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.02D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.18D-07 Max=2.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.53D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-09 Max=9.14D-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 0.000265422 -0.000043405 0.000214817 2 6 0.000141797 -0.000016577 0.000132711 3 6 0.000054264 -0.000022402 0.000073059 4 6 0.000091308 -0.000023311 0.000086087 5 6 0.000150850 -0.000024113 0.000129771 6 6 0.000277288 -0.000032658 0.000215487 7 1 0.000032414 -0.000002629 0.000019426 8 1 0.000010049 -0.000000763 0.000010815 9 1 -0.000005290 0.000001600 0.000004907 10 1 0.000034301 -0.000005898 0.000019601 11 6 0.000098190 -0.000018697 0.000068814 12 1 -0.000004756 -0.000005108 0.000004112 13 6 0.000077926 -0.000026334 0.000071308 14 1 0.000002321 -0.000001268 0.000004651 15 1 0.000013264 -0.000001796 0.000006955 16 1 0.000009341 -0.000003282 0.000007406 17 16 -0.000614226 0.000089631 -0.000567646 18 8 -0.000206482 0.000009367 -0.000102127 19 8 -0.000427981 0.000127644 -0.000400154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614226 RMS 0.000162045 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 20 Maximum DWI gradient std dev = 0.008290558 at pt 34 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 12.20365 # 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 0.054058 -1.329601 1.808601 2 6 0 0.711175 -2.129739 0.782061 3 6 0 1.495566 -1.546798 -0.144690 4 6 0 1.725142 -0.091487 -0.176443 5 6 0 1.076646 0.720895 0.886908 6 6 0 0.224971 0.005841 1.853681 7 1 0 -0.568339 -1.856536 2.530057 8 1 0 0.539734 -3.204654 0.798558 9 1 0 1.988745 -2.131417 -0.922335 10 1 0 -0.254215 0.617131 2.619007 11 6 0 1.241269 2.050342 0.988804 12 1 0 1.852825 2.632387 0.314377 13 6 0 2.484664 0.449919 -1.143346 14 1 0 2.955046 -0.130668 -1.923387 15 1 0 0.767860 2.651741 1.751236 16 1 0 2.685387 1.508086 -1.226983 17 16 0 -1.929563 0.228777 -0.769221 18 8 0 -2.056795 1.620759 -0.611505 19 8 0 -1.476504 -0.680066 -1.742037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458014 0.000000 3 C 2.437307 1.346833 0.000000 4 C 2.875039 2.470087 1.473649 0.000000 5 C 2.469764 2.875877 2.526286 1.487019 0.000000 6 C 1.347089 2.438332 2.831711 2.526141 1.473534 7 H 1.088824 2.183411 3.392627 3.962397 3.471176 8 H 2.184466 1.088626 2.133499 3.470969 3.963081 9 H 3.441502 2.130060 1.090750 2.187957 3.498710 10 H 2.131093 3.442621 3.922033 3.497790 2.186807 11 C 3.674990 4.218627 3.780065 2.485833 1.343471 12 H 4.600611 4.919343 4.219474 2.770685 2.141039 13 C 4.217645 3.675200 2.441825 1.343465 2.485534 14 H 4.876567 4.043598 2.701715 2.136823 3.485872 15 H 4.045231 4.879043 4.663885 3.486780 2.137891 16 H 4.918448 4.600819 3.452441 2.141107 2.770605 17 S 3.606725 3.865562 3.908224 3.716292 3.467309 18 O 4.360876 4.865174 4.782322 4.174220 3.587958 19 O 3.920657 3.641231 3.483668 3.612208 3.923342 6 7 8 9 10 6 C 0.000000 7 H 2.134309 0.000000 8 H 3.394060 2.458320 0.000000 9 H 3.922377 4.305026 2.492577 0.000000 10 H 1.090421 2.495118 4.307021 5.012633 0.000000 11 C 2.441487 4.573165 5.305029 4.658142 2.635930 12 H 3.452261 5.560728 6.002473 4.923592 3.716476 13 C 3.779629 5.304192 4.572707 2.637817 4.656686 14 H 4.662423 5.935151 4.763623 2.436973 5.611765 15 H 2.702963 4.766188 5.937761 5.614013 2.436658 16 H 4.219109 6.001896 5.560266 3.718078 4.922062 17 S 3.401667 4.133606 4.510411 4.576800 3.799697 18 O 3.727138 4.916959 5.658166 5.526466 3.833115 19 O 4.036667 4.523233 4.110156 3.845293 4.711201 11 12 13 14 15 11 C 0.000000 12 H 1.080569 0.000000 13 C 2.941675 2.699508 0.000000 14 H 4.021778 3.722493 1.080187 0.000000 15 H 1.080323 1.800580 4.021697 5.101807 0.000000 16 H 2.699858 2.081586 1.080278 1.800891 3.722183 17 S 4.057453 4.610638 4.435569 5.031968 4.415829 18 O 3.690901 4.143160 4.720018 5.468737 3.824153 19 O 4.722172 5.126950 4.162469 4.469156 5.323633 16 17 18 19 16 H 0.000000 17 S 4.810815 0.000000 18 O 4.783283 1.406654 0.000000 19 O 4.730182 1.406282 2.628428 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1950232 0.7733202 0.7102568 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6228461990 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Exo.chk" B after Tr= 0.000532 -0.000098 0.000473 Rot= 1.000000 0.000012 -0.000061 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) = -0.126427485309E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-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=2.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.94D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.83D-07 Max=1.13D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.15D-07 Max=2.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.48D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.69D-09 Max=8.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000252531 -0.000040986 0.000203578 2 6 0.000124061 -0.000011363 0.000121498 3 6 0.000037057 -0.000019289 0.000063380 4 6 0.000080531 -0.000021056 0.000080011 5 6 0.000140202 -0.000021465 0.000124097 6 6 0.000266658 -0.000029315 0.000206736 7 1 0.000031882 -0.000002215 0.000017710 8 1 0.000008107 -0.000000083 0.000009805 9 1 -0.000007683 0.000002717 0.000004975 10 1 0.000034309 -0.000006258 0.000017899 11 6 0.000089420 -0.000016848 0.000063901 12 1 -0.000006018 -0.000005574 0.000004524 13 6 0.000072657 -0.000024117 0.000068339 14 1 0.000001759 -0.000000901 0.000004555 15 1 0.000012735 -0.000001698 0.000006292 16 1 0.000009255 -0.000003571 0.000007441 17 16 -0.000550323 0.000074998 -0.000527843 18 8 -0.000197939 0.000005566 -0.000100574 19 8 -0.000399201 0.000121459 -0.000376326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550323 RMS 0.000150154 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 = 0.000000009 at pt 22 Maximum DWI gradient std dev = 0.010196230 at pt 51 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 12.50875 # 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 0.066580 -1.331277 1.819273 2 6 0 0.717140 -2.130722 0.788021 3 6 0 1.497412 -1.547469 -0.141993 4 6 0 1.729127 -0.092486 -0.172551 5 6 0 1.083854 0.719723 0.892886 6 6 0 0.238356 0.004021 1.864569 7 1 0 -0.551636 -1.858616 2.544005 8 1 0 0.544520 -3.205466 0.803961 9 1 0 1.985902 -2.131626 -0.922943 10 1 0 -0.236161 0.614795 2.633193 11 6 0 1.245630 2.049725 0.992108 12 1 0 1.852195 2.632398 0.313726 13 6 0 2.488299 0.448692 -1.139866 14 1 0 2.956438 -0.131775 -1.921338 15 1 0 0.774674 2.650979 1.756157 16 1 0 2.691119 1.506555 -1.222300 17 16 0 -1.939741 0.230038 -0.779012 18 8 0 -2.064429 1.621482 -0.615264 19 8 0 -1.491368 -0.675877 -1.756637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458019 0.000000 3 C 2.437331 1.346823 0.000000 4 C 2.875070 2.470065 1.473636 0.000000 5 C 2.469745 2.875850 2.526295 1.487016 0.000000 6 C 1.347063 2.438302 2.831719 2.526177 1.473521 7 H 1.088813 2.183418 3.392638 3.962420 3.471146 8 H 2.184461 1.088635 2.133491 3.470953 3.963067 9 H 3.441527 2.130060 1.090755 2.187947 3.498731 10 H 2.131036 3.442573 3.922030 3.497829 2.186806 11 C 3.674987 4.218659 3.780130 2.485813 1.343473 12 H 4.600631 4.919412 4.219578 2.770668 2.141050 13 C 4.217762 3.675205 2.441776 1.343471 2.485559 14 H 4.876705 4.043621 2.701669 2.136841 3.485897 15 H 4.045213 4.879064 4.663935 3.486760 2.137891 16 H 4.918603 4.600844 3.452399 2.141105 2.770634 17 S 3.635123 3.884301 3.921651 3.732615 3.489579 18 O 4.380292 4.877024 4.790923 4.186257 3.605464 19 O 3.955235 3.670062 3.507071 3.636105 3.949612 6 7 8 9 10 6 C 0.000000 7 H 2.134276 0.000000 8 H 3.394028 2.458316 0.000000 9 H 3.922388 4.305039 2.492571 0.000000 10 H 1.090411 2.495044 4.306965 5.012634 0.000000 11 C 2.441453 4.573147 5.305090 4.658231 2.635885 12 H 3.452239 5.560733 6.002582 4.923733 3.716434 13 C 3.779763 5.304317 4.572702 2.637707 4.656850 14 H 4.662564 5.935306 4.763631 2.436829 5.611935 15 H 2.702921 4.766157 5.937811 5.614086 2.436601 16 H 4.219291 6.002073 5.560284 3.717970 4.922300 17 S 3.432742 4.163143 4.525489 4.583541 3.833193 18 O 3.750810 4.937672 5.667472 5.530431 3.861147 19 O 4.070299 4.558233 4.135253 3.860784 4.744680 11 12 13 14 15 11 C 0.000000 12 H 1.080570 0.000000 13 C 2.941572 2.699283 0.000000 14 H 4.021688 3.722300 1.080183 0.000000 15 H 1.080314 1.800557 4.021632 5.101743 0.000000 16 H 2.699643 2.081031 1.080280 1.800881 3.722052 17 S 4.073661 4.619977 4.448097 5.040674 4.433519 18 O 3.704528 4.150290 4.730536 5.476207 3.839793 19 O 4.740850 5.139114 4.181245 4.483988 5.342531 16 17 18 19 16 H 0.000000 17 S 4.823989 0.000000 18 O 4.795512 1.406583 0.000000 19 O 4.747812 1.406226 2.628496 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1934067 0.7660217 0.7048012 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2085269208 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Exo.chk" B after Tr= 0.000523 -0.000093 0.000477 Rot= 1.000000 0.000011 -0.000063 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) = -0.127217606160E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-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=2.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.92D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.74D-07 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.13D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.42D-08 Max=6.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.60D-09 Max=8.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000239843 -0.000038888 0.000192006 2 6 0.000107987 -0.000006514 0.000111358 3 6 0.000022067 -0.000016544 0.000055077 4 6 0.000070676 -0.000019122 0.000074285 5 6 0.000129810 -0.000019029 0.000118428 6 6 0.000255663 -0.000026183 0.000197406 7 1 0.000031326 -0.000001824 0.000015890 8 1 0.000006378 0.000000609 0.000008956 9 1 -0.000009798 0.000003853 0.000005319 10 1 0.000034218 -0.000006669 0.000015996 11 6 0.000080905 -0.000015287 0.000059044 12 1 -0.000007219 -0.000006088 0.000005007 13 6 0.000067551 -0.000022108 0.000065317 14 1 0.000001253 -0.000000547 0.000004480 15 1 0.000012183 -0.000001617 0.000005597 16 1 0.000009074 -0.000003944 0.000007413 17 16 -0.000488422 0.000061140 -0.000489757 18 8 -0.000190009 0.000002591 -0.000098546 19 8 -0.000373487 0.000116172 -0.000353277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489757 RMS 0.000138901 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 = 0.000000009 at pt 16 Maximum DWI gradient std dev = 0.012508776 at pt 51 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 12.81385 # 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 0.079267 -1.332919 1.830151 2 6 0 0.722699 -2.131605 0.793844 3 6 0 1.498643 -1.548026 -0.139569 4 6 0 1.732893 -0.093432 -0.168699 5 6 0 1.091047 0.718595 0.898941 6 6 0 0.252069 0.002212 1.875744 7 1 0 -0.534504 -1.860687 2.558326 8 1 0 0.548644 -3.206136 0.809075 9 1 0 1.982002 -2.131666 -0.924098 10 1 0 -0.217367 0.612423 2.647916 11 6 0 1.249836 2.049161 0.995398 12 1 0 1.851122 2.632485 0.312885 13 6 0 2.491913 0.447470 -1.136295 14 1 0 2.957662 -0.132867 -1.919286 15 1 0 0.781489 2.650262 1.761156 16 1 0 2.697170 1.504973 -1.217317 17 16 0 -1.949416 0.231197 -0.788690 18 8 0 -2.072289 1.622054 -0.619214 19 8 0 -1.506257 -0.671666 -1.771439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458025 0.000000 3 C 2.437354 1.346815 0.000000 4 C 2.875101 2.470046 1.473623 0.000000 5 C 2.469729 2.875824 2.526304 1.487014 0.000000 6 C 1.347039 2.438273 2.831726 2.526210 1.473510 7 H 1.088804 2.183427 3.392651 3.962442 3.471120 8 H 2.184457 1.088644 2.133483 3.470938 3.963053 9 H 3.441552 2.130062 1.090760 2.187939 3.498751 10 H 2.130983 3.442528 3.922028 3.497866 2.186809 11 C 3.674985 4.218685 3.780187 2.485794 1.343475 12 H 4.600651 4.919472 4.219671 2.770654 2.141062 13 C 4.217872 3.675211 2.441732 1.343476 2.485583 14 H 4.876839 4.043647 2.701630 2.136860 3.485921 15 H 4.045196 4.879078 4.663978 3.486742 2.137891 16 H 4.918750 4.600869 3.452363 2.141104 2.770662 17 S 3.663379 3.902236 3.933968 3.748223 3.511420 18 O 4.400051 4.888624 4.799064 4.198246 3.623220 19 O 3.990313 3.698695 3.529934 3.659949 3.976147 6 7 8 9 10 6 C 0.000000 7 H 2.134247 0.000000 8 H 3.394000 2.458317 0.000000 9 H 3.922399 4.305056 2.492567 0.000000 10 H 1.090402 2.494970 4.306914 5.012637 0.000000 11 C 2.441424 4.573132 5.305143 4.658309 2.635853 12 H 3.452221 5.560738 6.002678 4.923858 3.716405 13 C 3.779886 5.304434 4.572701 2.637608 4.657001 14 H 4.662696 5.935453 4.763644 2.436700 5.612094 15 H 2.702885 4.766129 5.937852 5.614148 2.436564 16 H 4.219459 6.002238 5.560303 3.717873 4.922519 17 S 3.463839 4.192908 4.539650 4.588845 3.867246 18 O 3.775095 4.958934 5.676330 5.533591 3.890273 19 O 4.104604 4.594012 4.159954 3.875247 4.779208 11 12 13 14 15 11 C 0.000000 12 H 1.080571 0.000000 13 C 2.941477 2.699079 0.000000 14 H 4.021604 3.722122 1.080180 0.000000 15 H 1.080305 1.800533 4.021576 5.101686 0.000000 16 H 2.699448 2.080528 1.080281 1.800871 3.721938 17 S 4.089398 4.628579 4.460158 5.048783 4.451004 18 O 3.718320 4.157274 4.741198 5.483643 3.855829 19 O 4.759658 5.151099 4.200148 4.498749 5.361737 16 17 18 19 16 H 0.000000 17 S 4.837043 0.000000 18 O 4.808240 1.406521 0.000000 19 O 4.765880 1.406182 2.628529 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1918308 0.7588832 0.6994503 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8002246637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Exo.chk" B after Tr= 0.000514 -0.000089 0.000481 Rot= 1.000000 0.000010 -0.000066 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) = -0.127954028766E-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=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.67D-07 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.10D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.37D-08 Max=6.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.52D-09 Max=8.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000227393 -0.000037087 0.000180191 2 6 0.000093454 -0.000002010 0.000102190 3 6 0.000009086 -0.000014125 0.000047988 4 6 0.000061687 -0.000017477 0.000068895 5 6 0.000119710 -0.000016796 0.000112796 6 6 0.000244449 -0.000023262 0.000187644 7 1 0.000030748 -0.000001453 0.000013989 8 1 0.000004843 0.000001307 0.000008246 9 1 -0.000011659 0.000004994 0.000005895 10 1 0.000034040 -0.000007127 0.000013926 11 6 0.000072667 -0.000013996 0.000054258 12 1 -0.000008359 -0.000006645 0.000005555 13 6 0.000062622 -0.000020284 0.000062253 14 1 0.000000799 -0.000000209 0.000004423 15 1 0.000011618 -0.000001553 0.000004883 16 1 0.000008806 -0.000004387 0.000007328 17 16 -0.000429007 0.000048109 -0.000453662 18 8 -0.000182570 0.000000275 -0.000096123 19 8 -0.000350326 0.000111726 -0.000330678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453662 RMS 0.000128299 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 = 0.000000011 at pt 8 Maximum DWI gradient std dev = 0.015268080 at pt 51 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 13.11896 # 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 0.092106 -1.334531 1.841213 2 6 0 0.727859 -2.132390 0.799536 3 6 0 1.499274 -1.548472 -0.137401 4 6 0 1.736439 -0.094329 -0.164887 5 6 0 1.098210 0.717507 0.905063 6 6 0 0.266091 0.000412 1.887181 7 1 0 -0.516962 -1.862755 2.572985 8 1 0 0.552119 -3.206668 0.813917 9 1 0 1.977076 -2.131538 -0.925759 10 1 0 -0.197860 0.610012 2.663131 11 6 0 1.253864 2.048650 0.998662 12 1 0 1.849587 2.632643 0.311855 13 6 0 2.495499 0.446246 -1.132640 14 1 0 2.958721 -0.133952 -1.917229 15 1 0 0.788270 2.649589 1.766213 16 1 0 2.703518 1.503334 -1.212052 17 16 0 -1.958533 0.232258 -0.798233 18 8 0 -2.080396 1.622480 -0.623349 19 8 0 -1.521210 -0.667429 -1.786447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458031 0.000000 3 C 2.437377 1.346808 0.000000 4 C 2.875129 2.470028 1.473612 0.000000 5 C 2.469713 2.875797 2.526310 1.487013 0.000000 6 C 1.347017 2.438246 2.831733 2.526238 1.473501 7 H 1.088796 2.183439 3.392665 3.962461 3.471096 8 H 2.184456 1.088653 2.133477 3.470926 3.963039 9 H 3.441579 2.130067 1.090765 2.187933 3.498767 10 H 2.130933 3.442486 3.922027 3.497899 2.186815 11 C 3.674981 4.218700 3.780232 2.485777 1.343477 12 H 4.600667 4.919517 4.219748 2.770643 2.141076 13 C 4.217970 3.675217 2.441693 1.343481 2.485605 14 H 4.876962 4.043675 2.701600 2.136877 3.485945 15 H 4.045180 4.879082 4.664010 3.486726 2.137892 16 H 4.918880 4.600892 3.452332 2.141104 2.770688 17 S 3.691426 3.919327 3.945140 3.763058 3.532756 18 O 4.420152 4.899994 4.806779 4.210207 3.641230 19 O 4.025883 3.727161 3.552311 3.683772 4.002954 6 7 8 9 10 6 C 0.000000 7 H 2.134219 0.000000 8 H 3.393975 2.458324 0.000000 9 H 3.922411 4.305076 2.492565 0.000000 10 H 1.090395 2.494900 4.306867 5.012641 0.000000 11 C 2.441401 4.573118 5.305181 4.658369 2.635838 12 H 3.452209 5.560743 6.002753 4.923958 3.716393 13 C 3.779993 5.304533 4.572701 2.637524 4.657133 14 H 4.662815 5.935584 4.763662 2.436594 5.612235 15 H 2.702859 4.766106 5.937877 5.614191 2.436553 16 H 4.219606 6.002380 5.560323 3.717791 4.922710 17 S 3.494876 4.222833 4.552869 4.592691 3.901757 18 O 3.799983 4.980737 5.684764 5.535989 3.920457 19 O 4.139565 4.630547 4.184294 3.888754 4.814754 11 12 13 14 15 11 C 0.000000 12 H 1.080572 0.000000 13 C 2.941395 2.698907 0.000000 14 H 4.021530 3.721967 1.080177 0.000000 15 H 1.080296 1.800510 4.021530 5.101637 0.000000 16 H 2.699283 2.080104 1.080283 1.800862 3.721847 17 S 4.104583 4.636369 4.471691 5.056248 4.468199 18 O 3.732268 4.164108 4.752022 5.491072 3.872235 19 O 4.778593 5.162908 4.219205 4.513478 5.381236 16 17 18 19 16 H 0.000000 17 S 4.849907 0.000000 18 O 4.821473 1.406468 0.000000 19 O 4.784399 1.406149 2.628530 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1903054 0.7519081 0.6942062 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3981737224 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Exo.chk" B after Tr= 0.000504 -0.000085 0.000484 Rot= 1.000000 0.000009 -0.000068 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) = -0.128639706555E-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=1.47D-02 Max=2.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.32D-08 Max=6.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.44D-09 Max=8.40D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000215257 -0.000035568 0.000168255 2 6 0.000080343 0.000002166 0.000093910 3 6 -0.000002078 -0.000012002 0.000041963 4 6 0.000053517 -0.000016088 0.000063808 5 6 0.000109955 -0.000014732 0.000107261 6 6 0.000233145 -0.000020546 0.000177597 7 1 0.000030154 -0.000001105 0.000012029 8 1 0.000003483 0.000002008 0.000007659 9 1 -0.000013284 0.000006135 0.000006666 10 1 0.000033790 -0.000007624 0.000011715 11 6 0.000064741 -0.000012976 0.000049569 12 1 -0.000009445 -0.000007246 0.000006161 13 6 0.000057872 -0.000018633 0.000059179 14 1 0.000000395 0.000000118 0.000004379 15 1 0.000011044 -0.000001503 0.000004158 16 1 0.000008466 -0.000004891 0.000007199 17 16 -0.000372597 0.000035998 -0.000419840 18 8 -0.000175497 -0.000001560 -0.000093380 19 8 -0.000329262 0.000108050 -0.000308286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419840 RMS 0.000118373 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 = 0.000000011 at pt 20 Maximum DWI gradient std dev = 0.018517380 at pt 51 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 13.42406 # 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 0.105084 -1.336116 1.852438 2 6 0 0.732623 -2.133079 0.805100 3 6 0 1.499318 -1.548807 -0.135474 4 6 0 1.739762 -0.095179 -0.161116 5 6 0 1.105331 0.716458 0.911239 6 6 0 0.280406 -0.001384 1.898854 7 1 0 -0.499031 -1.864826 2.587946 8 1 0 0.554954 -3.207063 0.818502 9 1 0 1.971155 -2.131243 -0.927888 10 1 0 -0.177667 0.607556 2.678797 11 6 0 1.257688 2.048187 1.001891 12 1 0 1.847565 2.632869 0.310636 13 6 0 2.499052 0.445017 -1.128906 14 1 0 2.959618 -0.135033 -1.915164 15 1 0 0.794984 2.648956 1.771309 16 1 0 2.710146 1.501631 -1.206524 17 16 0 -1.967046 0.233229 -0.807625 18 8 0 -2.088767 1.622769 -0.627665 19 8 0 -1.536251 -0.663165 -1.801651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458037 0.000000 3 C 2.437400 1.346802 0.000000 4 C 2.875152 2.470008 1.473603 0.000000 5 C 2.469698 2.875767 2.526314 1.487012 0.000000 6 C 1.346997 2.438221 2.831741 2.526261 1.473493 7 H 1.088789 2.183454 3.392681 3.962472 3.471073 8 H 2.184456 1.088662 2.133472 3.470913 3.963020 9 H 3.441607 2.130074 1.090771 2.187929 3.498777 10 H 2.130886 3.442448 3.922028 3.497925 2.186825 11 C 3.674973 4.218697 3.780258 2.485759 1.343478 12 H 4.600677 4.919538 4.219799 2.770635 2.141090 13 C 4.218048 3.675219 2.441662 1.343484 2.485625 14 H 4.877067 4.043703 2.701579 2.136894 3.485968 15 H 4.045163 4.879069 4.664025 3.486711 2.137893 16 H 4.918984 4.600907 3.452307 2.141103 2.770713 17 S 3.719208 3.935544 3.955139 3.777069 3.553520 18 O 4.440596 4.911156 4.814095 4.222162 3.659493 19 O 4.061922 3.755475 3.574240 3.707590 4.030023 6 7 8 9 10 6 C 0.000000 7 H 2.134194 0.000000 8 H 3.393952 2.458336 0.000000 9 H 3.922423 4.305100 2.492567 0.000000 10 H 1.090390 2.494835 4.306825 5.012647 0.000000 11 C 2.441385 4.573106 5.305197 4.658402 2.635844 12 H 3.452204 5.560747 6.002797 4.924020 3.716401 13 C 3.780078 5.304608 4.572702 2.637461 4.657235 14 H 4.662914 5.935691 4.763686 2.436519 5.612349 15 H 2.702843 4.766088 5.937879 5.614209 2.436575 16 H 4.219723 6.002487 5.560339 3.717730 4.922860 17 S 3.525779 4.252859 4.565127 4.595064 3.936640 18 O 3.825461 5.003072 5.692797 5.537663 3.951664 19 O 4.175157 4.667802 4.208296 3.901360 4.851277 11 12 13 14 15 11 C 0.000000 12 H 1.080574 0.000000 13 C 2.941331 2.698779 0.000000 14 H 4.021470 3.721844 1.080176 0.000000 15 H 1.080289 1.800487 4.021498 5.101600 0.000000 16 H 2.699158 2.079788 1.080286 1.800854 3.721786 17 S 4.119142 4.643278 4.482645 5.063030 4.485025 18 O 3.746357 4.170782 4.763027 5.498519 3.888979 19 O 4.797642 5.174534 4.238434 4.528205 5.401004 16 17 18 19 16 H 0.000000 17 S 4.862518 0.000000 18 O 4.835217 1.406423 0.000000 19 O 4.803374 1.406127 2.628500 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1888402 0.7450996 0.6890710 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0026558646 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Exo.chk" B after Tr= 0.000493 -0.000081 0.000486 Rot= 1.000000 0.000008 -0.000070 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) = -0.129277540501E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-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=1.47D-02 Max=2.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.53D-07 Max=1.08D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.04D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.27D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.37D-09 Max=8.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000203514 -0.000034313 0.000156314 2 6 0.000068557 0.000006036 0.000086448 3 6 -0.000011614 -0.000010136 0.000036858 4 6 0.000046103 -0.000014939 0.000059015 5 6 0.000100577 -0.000012830 0.000101867 6 6 0.000221893 -0.000018029 0.000167396 7 1 0.000029559 -0.000000782 0.000010030 8 1 0.000002287 0.000002711 0.000007183 9 1 -0.000014695 0.000007270 0.000007600 10 1 0.000033490 -0.000008159 0.000009394 11 6 0.000057163 -0.000012211 0.000045006 12 1 -0.000010476 -0.000007890 0.000006824 13 6 0.000053328 -0.000017129 0.000056121 14 1 0.000000035 0.000000428 0.000004346 15 1 0.000010469 -0.000001466 0.000003432 16 1 0.000008068 -0.000005445 0.000007032 17 16 -0.000319690 0.000024943 -0.000388541 18 8 -0.000168679 -0.000003110 -0.000090383 19 8 -0.000309888 0.000105051 -0.000285943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388541 RMS 0.000109146 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 = 0.000000011 at pt 26 Maximum DWI gradient std dev = 0.022302658 at pt 50 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 13.72916 # 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 0.118192 -1.337680 1.863805 2 6 0 0.736996 -2.133676 0.810540 3 6 0 1.498787 -1.549035 -0.133774 4 6 0 1.742862 -0.095986 -0.157389 5 6 0 1.112394 0.715443 0.917460 6 6 0 0.294998 -0.003181 1.910739 7 1 0 -0.480724 -1.866908 2.603174 8 1 0 0.557163 -3.207322 0.822842 9 1 0 1.964265 -2.130779 -0.930454 10 1 0 -0.156811 0.605050 2.694871 11 6 0 1.261283 2.047768 1.005073 12 1 0 1.845032 2.633156 0.309226 13 6 0 2.502563 0.443778 -1.125100 14 1 0 2.960354 -0.136115 -1.913091 15 1 0 0.801593 2.648360 1.776425 16 1 0 2.717032 1.499857 -1.200749 17 16 0 -1.974919 0.234117 -0.816855 18 8 0 -2.097418 1.622929 -0.632154 19 8 0 -1.551394 -0.658874 -1.817031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458045 0.000000 3 C 2.437424 1.346797 0.000000 4 C 2.875167 2.469987 1.473595 0.000000 5 C 2.469681 2.875732 2.526311 1.487012 0.000000 6 C 1.346979 2.438198 2.831750 2.526277 1.473486 7 H 1.088783 2.183471 3.392697 3.962475 3.471051 8 H 2.184459 1.088672 2.133469 3.470900 3.962994 9 H 3.441638 2.130084 1.090777 2.187929 3.498778 10 H 2.130844 3.442414 3.922030 3.497942 2.186838 11 C 3.674961 4.218672 3.780260 2.485742 1.343478 12 H 4.600678 4.919528 4.219817 2.770629 2.141105 13 C 4.218101 3.675214 2.441638 1.343486 2.485643 14 H 4.877150 4.043728 2.701571 2.136911 3.485990 15 H 4.045144 4.879034 4.664018 3.486697 2.137893 16 H 4.919053 4.600912 3.452289 2.141103 2.770735 17 S 3.746678 3.950866 3.963945 3.790219 3.573657 18 O 4.461383 4.922128 4.821040 4.234126 3.678006 19 O 4.098395 3.783635 3.595739 3.731404 4.057333 6 7 8 9 10 6 C 0.000000 7 H 2.134172 0.000000 8 H 3.393932 2.458354 0.000000 9 H 3.922436 4.305128 2.492575 0.000000 10 H 1.090385 2.494775 4.306789 5.012654 0.000000 11 C 2.441378 4.573095 5.305183 4.658401 2.635876 12 H 3.452205 5.560747 6.002799 4.924033 3.716435 13 C 3.780136 5.304649 4.572701 2.637422 4.657301 14 H 4.662989 5.935765 4.763714 2.436484 5.612429 15 H 2.702840 4.766077 5.937851 5.614193 2.436636 16 H 4.219802 6.002548 5.560350 3.717692 4.922957 17 S 3.556487 4.282934 4.576413 4.595956 3.971817 18 O 3.851518 5.025933 5.700451 5.538644 3.983858 19 O 4.211337 4.705729 4.231965 3.913104 4.888724 11 12 13 14 15 11 C 0.000000 12 H 1.080576 0.000000 13 C 2.941291 2.698706 0.000000 14 H 4.021426 3.721761 1.080176 0.000000 15 H 1.080283 1.800463 4.021483 5.101576 0.000000 16 H 2.699085 2.079610 1.080288 1.800845 3.721764 17 S 4.133008 4.649244 4.492974 5.069095 4.501410 18 O 3.760568 4.177280 4.774225 5.506006 3.906024 19 O 4.816776 5.185956 4.257837 4.542948 5.421003 16 17 18 19 16 H 0.000000 17 S 4.874821 0.000000 18 O 4.849472 1.406385 0.000000 19 O 4.822798 1.406115 2.628441 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1874453 0.7384607 0.6840465 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6139955091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Exo.chk" B after Tr= 0.000482 -0.000078 0.000487 Rot= 1.000000 0.000007 -0.000072 0.000012 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129870395558E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-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=1.47D-02 Max=2.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.87D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.47D-07 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.01D-07 Max=2.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.23D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.30D-09 Max=8.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000192231 -0.000033312 0.000144476 2 6 0.000058006 0.000009618 0.000079743 3 6 -0.000019694 -0.000008511 0.000032559 4 6 0.000039412 -0.000013995 0.000054506 5 6 0.000091622 -0.000011066 0.000096666 6 6 0.000210824 -0.000015700 0.000157175 7 1 0.000028971 -0.000000480 0.000008009 8 1 0.000001241 0.000003412 0.000006806 9 1 -0.000015913 0.000008394 0.000008667 10 1 0.000033152 -0.000008727 0.000006986 11 6 0.000049966 -0.000011699 0.000040599 12 1 -0.000011458 -0.000008575 0.000007542 13 6 0.000048996 -0.000015760 0.000053107 14 1 -0.000000285 0.000000726 0.000004318 15 1 0.000009900 -0.000001439 0.000002711 16 1 0.000007618 -0.000006040 0.000006835 17 16 -0.000270723 0.000015125 -0.000359949 18 8 -0.000162017 -0.000004570 -0.000087187 19 8 -0.000291848 0.000102601 -0.000263568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359949 RMS 0.000100633 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 = 0.000000013 at pt 7 Maximum DWI gradient std dev = 0.026671048 at pt 67 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.03426 # 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 0.131420 -1.339230 1.875293 2 6 0 0.740983 -2.134183 0.815857 3 6 0 1.497692 -1.549155 -0.132290 4 6 0 1.745737 -0.096752 -0.153706 5 6 0 1.119389 0.714459 0.923712 6 6 0 0.309854 -0.004984 1.922811 7 1 0 -0.462055 -1.869009 2.618636 8 1 0 0.558757 -3.207449 0.826951 9 1 0 1.956434 -2.130146 -0.933423 10 1 0 -0.135313 0.602486 2.711315 11 6 0 1.264625 2.047388 1.008199 12 1 0 1.841963 2.633501 0.307626 13 6 0 2.506027 0.442525 -1.121227 14 1 0 2.960932 -0.137204 -1.911011 15 1 0 0.808065 2.647795 1.781544 16 1 0 2.724158 1.498007 -1.194743 17 16 0 -1.982126 0.234934 -0.825919 18 8 0 -2.106356 1.622968 -0.636808 19 8 0 -1.566638 -0.654562 -1.832554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458054 0.000000 3 C 2.437449 1.346792 0.000000 4 C 2.875171 2.469962 1.473588 0.000000 5 C 2.469661 2.875689 2.526302 1.487013 0.000000 6 C 1.346963 2.438178 2.831760 2.526284 1.473480 7 H 1.088778 2.183491 3.392714 3.962465 3.471029 8 H 2.184464 1.088682 2.133467 3.470886 3.962958 9 H 3.441672 2.130098 1.090783 2.187931 3.498767 10 H 2.130807 3.442385 3.922034 3.497947 2.186855 11 C 3.674940 4.218618 3.780232 2.485725 1.343477 12 H 4.600666 4.919478 4.219793 2.770625 2.141120 13 C 4.218121 3.675201 2.441624 1.343487 2.485658 14 H 4.877202 4.043749 2.701578 2.136926 3.486010 15 H 4.045121 4.878972 4.663983 3.486683 2.137893 16 H 4.919078 4.600902 3.452278 2.141102 2.770756 17 S 3.773807 3.965283 3.971553 3.802480 3.593125 18 O 4.482512 4.932926 4.827636 4.246110 3.696761 19 O 4.135251 3.811624 3.616810 3.755198 4.084846 6 7 8 9 10 6 C 0.000000 7 H 2.134152 0.000000 8 H 3.393913 2.458377 0.000000 9 H 3.922450 4.305160 2.492589 0.000000 10 H 1.090381 2.494722 4.306758 5.012663 0.000000 11 C 2.441380 4.573084 5.305131 4.658356 2.635939 12 H 3.452214 5.560743 6.002750 4.923985 3.716499 13 C 3.780161 5.304647 4.572698 2.637415 4.657322 14 H 4.663034 5.935797 4.763746 2.436496 5.612465 15 H 2.702852 4.766073 5.937785 5.614135 2.436745 16 H 4.219834 6.002551 5.560353 3.717685 4.922989 17 S 3.586956 4.313021 4.586727 4.595369 4.007224 18 O 3.878138 5.049312 5.707745 5.538962 4.017005 19 O 4.248052 4.744268 4.255291 3.924005 4.927028 11 12 13 14 15 11 C 0.000000 12 H 1.080578 0.000000 13 C 2.941279 2.698699 0.000000 14 H 4.021403 3.721726 1.080176 0.000000 15 H 1.080277 1.800440 4.021490 5.101570 0.000000 16 H 2.699076 2.079598 1.080291 1.800837 3.721789 17 S 4.146128 4.654213 4.502646 5.074420 4.517292 18 O 3.774877 4.183581 4.785623 5.513547 3.923334 19 O 4.835955 5.197142 4.277404 4.557708 5.441184 16 17 18 19 16 H 0.000000 17 S 4.886768 0.000000 18 O 4.864234 1.406355 0.000000 19 O 4.842653 1.406111 2.628355 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1861305 0.7319935 0.6791339 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2325434880 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Exo.chk" B after Tr= 0.000470 -0.000075 0.000488 Rot= 1.000000 0.000006 -0.000074 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) = -0.130421086263E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-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=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.85D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.40D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.99D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.18D-08 Max=5.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=7.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000181479 -0.000032546 0.000132836 2 6 0.000048610 0.000012933 0.000073743 3 6 -0.000026480 -0.000007100 0.000028963 4 6 0.000033393 -0.000013239 0.000050257 5 6 0.000083125 -0.000009416 0.000091702 6 6 0.000200037 -0.000013556 0.000147034 7 1 0.000028401 -0.000000199 0.000005981 8 1 0.000000334 0.000004109 0.000006519 9 1 -0.000016956 0.000009505 0.000009848 10 1 0.000032790 -0.000009326 0.000004514 11 6 0.000043186 -0.000011429 0.000036376 12 1 -0.000012393 -0.000009305 0.000008312 13 6 0.000044876 -0.000014513 0.000050156 14 1 -0.000000565 0.000001011 0.000004297 15 1 0.000009345 -0.000001422 0.000002005 16 1 0.000007129 -0.000006665 0.000006618 17 16 -0.000226091 0.000006719 -0.000334081 18 8 -0.000155420 -0.000006083 -0.000083856 19 8 -0.000274799 0.000100523 -0.000241224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334081 RMS 0.000092833 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 = 0.000000013 at pt 9 Maximum DWI gradient std dev = 0.031753095 at pt 287 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.33936 # 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 0.144764 -1.340772 1.886883 2 6 0 0.744593 -2.134604 0.821053 3 6 0 1.496046 -1.549170 -0.131010 4 6 0 1.748387 -0.097479 -0.150072 5 6 0 1.126302 0.713503 0.929988 6 6 0 0.324963 -0.006801 1.935050 7 1 0 -0.443032 -1.871141 2.634301 8 1 0 0.559750 -3.207445 0.830838 9 1 0 1.947685 -2.129340 -0.936768 10 1 0 -0.113189 0.599855 2.728091 11 6 0 1.267691 2.047043 1.011260 12 1 0 1.838332 2.633896 0.305834 13 6 0 2.509438 0.441253 -1.117297 14 1 0 2.961352 -0.138302 -1.908924 15 1 0 0.814366 2.647257 1.786650 16 1 0 2.731505 1.496073 -1.188524 17 16 0 -1.988656 0.235694 -0.834820 18 8 0 -2.115584 1.622897 -0.641619 19 8 0 -1.581970 -0.650238 -1.848177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458066 0.000000 3 C 2.437474 1.346788 0.000000 4 C 2.875163 2.469931 1.473582 0.000000 5 C 2.469637 2.875635 2.526284 1.487014 0.000000 6 C 1.346948 2.438159 2.831773 2.526280 1.473476 7 H 1.088775 2.183514 3.392732 3.962439 3.471005 8 H 2.184471 1.088693 2.133467 3.470869 3.962908 9 H 3.441709 2.130115 1.090789 2.187937 3.498743 10 H 2.130775 3.442361 3.922041 3.497937 2.186877 11 C 3.674910 4.218528 3.780168 2.485706 1.343475 12 H 4.600638 4.919380 4.219719 2.770623 2.141136 13 C 4.218102 3.675175 2.441620 1.343486 2.485670 14 H 4.877217 4.043763 2.701601 2.136940 3.486029 15 H 4.045094 4.878877 4.663915 3.486670 2.137892 16 H 4.919049 4.600873 3.452274 2.141101 2.770773 17 S 3.800578 3.978803 3.977969 3.813840 3.611898 18 O 4.503979 4.943565 4.833901 4.258120 3.715746 19 O 4.172424 3.839404 3.637434 3.778939 4.112508 6 7 8 9 10 6 C 0.000000 7 H 2.134135 0.000000 8 H 3.393896 2.458405 0.000000 9 H 3.922465 4.305197 2.492610 0.000000 10 H 1.090378 2.494678 4.306733 5.012674 0.000000 11 C 2.441393 4.573073 5.305033 4.658259 2.636037 12 H 3.452233 5.560732 6.002638 4.923863 3.716596 13 C 3.780146 5.304595 4.572692 2.637443 4.657288 14 H 4.663043 5.935777 4.763784 2.436564 5.612449 15 H 2.702881 4.766077 5.937672 5.614027 2.436909 16 H 4.219809 6.002483 5.560344 3.717711 4.922943 17 S 3.617156 4.343099 4.596085 4.593317 4.042812 18 O 3.905305 5.073203 5.714696 5.538642 4.051068 19 O 4.285231 4.783345 4.278247 3.934066 4.966113 11 12 13 14 15 11 C 0.000000 12 H 1.080580 0.000000 13 C 2.941301 2.698771 0.000000 14 H 4.021405 3.721748 1.080178 0.000000 15 H 1.080273 1.800417 4.021521 5.101583 0.000000 16 H 2.699142 2.079784 1.080293 1.800830 3.721868 17 S 4.158460 4.658143 4.511640 5.078991 4.532623 18 O 3.789255 4.189658 4.797226 5.521156 3.940864 19 O 4.855128 5.208048 4.297110 4.572477 5.461489 16 17 18 19 16 H 0.000000 17 S 4.898325 0.000000 18 O 4.879494 1.406332 0.000000 19 O 4.862907 1.406115 2.628244 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1849055 0.7256994 0.6743335 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8586579976 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Exo.chk" B after Tr= 0.000457 -0.000073 0.000488 Rot= 1.000000 0.000005 -0.000076 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) = -0.130932342277E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.50D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.34D-07 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.14D-08 Max=5.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.20D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000171304 -0.000032007 0.000121470 2 6 0.000040296 0.000016004 0.000068401 3 6 -0.000032117 -0.000005883 0.000025976 4 6 0.000027996 -0.000012647 0.000046269 5 6 0.000075090 -0.000007873 0.000086999 6 6 0.000189615 -0.000011571 0.000137054 7 1 0.000027857 0.000000062 0.000003955 8 1 -0.000000448 0.000004803 0.000006311 9 1 -0.000017845 0.000010603 0.000011123 10 1 0.000032417 -0.000009949 0.000001994 11 6 0.000036865 -0.000011395 0.000032377 12 1 -0.000013282 -0.000010078 0.000009136 13 6 0.000040977 -0.000013369 0.000047285 14 1 -0.000000814 0.000001283 0.000004279 15 1 0.000008808 -0.000001413 0.000001318 16 1 0.000006611 -0.000007316 0.000006385 17 16 -0.000186067 -0.000000097 -0.000310873 18 8 -0.000148817 -0.000007784 -0.000080445 19 8 -0.000258449 0.000098628 -0.000219015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310873 RMS 0.000085725 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.037580146 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.64446 # 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 0.158223 -1.342314 1.898557 2 6 0 0.747834 -2.134942 0.826131 3 6 0 1.493860 -1.549080 -0.129925 4 6 0 1.750809 -0.098173 -0.146490 5 6 0 1.133124 0.712569 0.936276 6 6 0 0.340317 -0.008641 1.947432 7 1 0 -0.423657 -1.873317 2.650139 8 1 0 0.560157 -3.207314 0.834518 9 1 0 1.938041 -2.128360 -0.940462 10 1 0 -0.090455 0.597147 2.745163 11 6 0 1.270458 2.046725 1.014250 12 1 0 1.834117 2.634334 0.303854 13 6 0 2.512786 0.439959 -1.113315 14 1 0 2.961613 -0.139411 -1.906835 15 1 0 0.820468 2.646738 1.791731 16 1 0 2.739053 1.494050 -1.182107 17 16 0 -1.994512 0.236414 -0.843568 18 8 0 -2.125100 1.622727 -0.646576 19 8 0 -1.597364 -0.645912 -1.863846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458080 0.000000 3 C 2.437502 1.346785 0.000000 4 C 2.875140 2.469894 1.473577 0.000000 5 C 2.469607 2.875569 2.526256 1.487016 0.000000 6 C 1.346934 2.438143 2.831789 2.526264 1.473473 7 H 1.088772 2.183539 3.392750 3.962395 3.470979 8 H 2.184480 1.088703 2.133469 3.470848 3.962843 9 H 3.441750 2.130138 1.090795 2.187946 3.498701 10 H 2.130750 3.442343 3.922050 3.497910 2.186902 11 C 3.674868 4.218396 3.780061 2.485687 1.343471 12 H 4.600590 4.919225 4.219584 2.770621 2.141151 13 C 4.218037 3.675135 2.441627 1.343483 2.485680 14 H 4.877189 4.043768 2.701643 2.136952 3.486046 15 H 4.045061 4.878742 4.663808 3.486656 2.137889 16 H 4.918956 4.600821 3.452280 2.141098 2.770788 17 S 3.826996 3.991451 3.983216 3.824304 3.629969 18 O 4.525786 4.954058 4.839851 4.270159 3.734948 19 O 4.209838 3.866929 3.657576 3.802578 4.140256 6 7 8 9 10 6 C 0.000000 7 H 2.134120 0.000000 8 H 3.393879 2.458438 0.000000 9 H 3.922482 4.305239 2.492641 0.000000 10 H 1.090375 2.494643 4.306714 5.012685 0.000000 11 C 2.441418 4.573061 5.304881 4.658101 2.636175 12 H 3.452260 5.560711 6.002452 4.923655 3.716732 13 C 3.780084 5.304482 4.572681 2.637512 4.657190 14 H 4.663011 5.935697 4.763826 2.436697 5.612372 15 H 2.702929 4.766089 5.937503 5.613859 2.437137 16 H 4.219719 6.002333 5.560322 3.717777 4.922804 17 S 3.647076 4.373161 4.604515 4.589827 4.078548 18 O 3.933005 5.097603 5.721323 5.537701 4.086011 19 O 4.322796 4.822880 4.300795 3.943270 5.005890 11 12 13 14 15 11 C 0.000000 12 H 1.080582 0.000000 13 C 2.941362 2.698933 0.000000 14 H 4.021434 3.721835 1.080180 0.000000 15 H 1.080270 1.800393 4.021580 5.101619 0.000000 16 H 2.699297 2.080201 1.080295 1.800822 3.722011 17 S 4.169982 4.661008 4.519948 5.082810 4.547371 18 O 3.803674 4.195482 4.809031 5.528836 3.958575 19 O 4.874232 5.218620 4.316915 4.587228 5.481852 16 17 18 19 16 H 0.000000 17 S 4.909470 0.000000 18 O 4.895236 1.406316 0.000000 19 O 4.883515 1.406126 2.628112 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1837793 0.7195781 0.6696447 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.4926735226 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\IRC Non aromatic Xylylene Exo.chk" B after Tr= 0.000443 -0.000071 0.000487 Rot= 1.000000 0.000005 -0.000077 0.000015 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131406766844E-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=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.83D-06 Max=4.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.28D-07 Max=1.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.96D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.10D-08 Max=5.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.15D-09 Max=7.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000161704 -0.000031673 0.000110429 2 6 0.000032996 0.000018853 0.000063660 3 6 -0.000036719 -0.000004855 0.000023544 4 6 0.000023188 -0.000012202 0.000042522 5 6 0.000067542 -0.000006431 0.000082584 6 6 0.000179623 -0.000009742 0.000127288 7 1 0.000027347 0.000000310 0.000001936 8 1 -0.000001113 0.000005491 0.000006172 9 1 -0.000018602 0.000011687 0.000012479 10 1 0.000032031 -0.000010583 -0.000000537 11 6 0.000031016 -0.000011574 0.000028616 12 1 -0.000014126 -0.000010893 0.000010008 13 6 0.000037286 -0.000012309 0.000044494 14 1 -0.000001032 0.000001548 0.000004270 15 1 0.000008306 -0.000001414 0.000000664 16 1 0.000006064 -0.000007987 0.000006138 17 16 -0.000150817 -0.000005187 -0.000290095 18 8 -0.000142154 -0.000009721 -0.000077009 19 8 -0.000242538 0.000096680 -0.000197164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290095 RMS 0.000079266 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 = 0.000000014 at pt 12 Maximum DWI gradient std dev = 0.044147296 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.94956 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001497 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.009535 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.02268 -14.94956 2 -0.02263 -14.64446 3 -0.02258 -14.33936 4 -0.02252 -14.03426 5 -0.02246 -13.72916 6 -0.02240 -13.42406 7 -0.02233 -13.11896 8 -0.02226 -12.81385 9 -0.02218 -12.50875 10 -0.02209 -12.20365 11 -0.02200 -11.89854 12 -0.02191 -11.59344 13 -0.02180 -11.28834 14 -0.02169 -10.98324 15 -0.02157 -10.67813 16 -0.02144 -10.37303 17 -0.02131 -10.06793 18 -0.02116 -9.76283 19 -0.02100 -9.45772 20 -0.02083 -9.15262 21 -0.02064 -8.84751 22 -0.02044 -8.54240 23 -0.02022 -8.23729 24 -0.01998 -7.93218 25 -0.01972 -7.62707 26 -0.01944 -7.32196 27 -0.01913 -7.01685 28 -0.01880 -6.71176 29 -0.01843 -6.40667 30 -0.01803 -6.10158 31 -0.01759 -5.79650 32 -0.01712 -5.49142 33 -0.01659 -5.18634 34 -0.01602 -4.88125 35 -0.01540 -4.57616 36 -0.01471 -4.27106 37 -0.01396 -3.96595 38 -0.01314 -3.66084 39 -0.01224 -3.35573 40 -0.01126 -3.05061 41 -0.01020 -2.74550 42 -0.00906 -2.44039 43 -0.00783 -2.13528 44 -0.00654 -1.83019 45 -0.00518 -1.52512 46 -0.00380 -1.22006 47 -0.00246 -0.91502 48 -0.00126 -0.60999 49 -0.00036 -0.30500 50 0.00000 0.00000 51 -0.00046 0.30507 52 -0.00199 0.61012 53 -0.00469 0.91520 54 -0.00847 1.22028 55 -0.01299 1.52536 56 -0.01785 1.83040 57 -0.02262 2.13534 58 -0.02692 2.44003 59 -0.03054 2.74434 60 -0.03346 3.04844 61 -0.03574 3.35259 62 -0.03745 3.65643 63 -0.03870 3.95977 64 -0.03963 4.26333 65 -0.04035 4.56739 66 -0.04090 4.87177 67 -0.04131 5.17639 68 -0.04161 5.48117 69 -0.04179 5.78585 70 -0.04188 6.08698 -------------------------------------------------------------------------- Total number of points: 69 Total number of gradient calculations: 70 Total number of Hessian calculations: 70 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.158223 -1.342314 1.898557 2 6 0 0.747834 -2.134942 0.826131 3 6 0 1.493860 -1.549080 -0.129925 4 6 0 1.750809 -0.098173 -0.146490 5 6 0 1.133124 0.712569 0.936276 6 6 0 0.340317 -0.008641 1.947432 7 1 0 -0.423657 -1.873317 2.650139 8 1 0 0.560157 -3.207314 0.834518 9 1 0 1.938041 -2.128360 -0.940462 10 1 0 -0.090455 0.597147 2.745163 11 6 0 1.270458 2.046725 1.014250 12 1 0 1.834117 2.634334 0.303854 13 6 0 2.512786 0.439959 -1.113315 14 1 0 2.961613 -0.139411 -1.906835 15 1 0 0.820468 2.646738 1.791731 16 1 0 2.739053 1.494050 -1.182107 17 16 0 -1.994512 0.236414 -0.843568 18 8 0 -2.125100 1.622727 -0.646576 19 8 0 -1.597364 -0.645912 -1.863846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458080 0.000000 3 C 2.437502 1.346785 0.000000 4 C 2.875140 2.469894 1.473577 0.000000 5 C 2.469607 2.875569 2.526256 1.487016 0.000000 6 C 1.346934 2.438143 2.831789 2.526264 1.473473 7 H 1.088772 2.183539 3.392750 3.962395 3.470979 8 H 2.184480 1.088703 2.133469 3.470848 3.962843 9 H 3.441750 2.130138 1.090795 2.187946 3.498701 10 H 2.130750 3.442343 3.922050 3.497910 2.186902 11 C 3.674868 4.218396 3.780061 2.485687 1.343471 12 H 4.600590 4.919225 4.219584 2.770621 2.141151 13 C 4.218037 3.675135 2.441627 1.343483 2.485680 14 H 4.877189 4.043768 2.701643 2.136952 3.486046 15 H 4.045061 4.878742 4.663808 3.486656 2.137889 16 H 4.918956 4.600821 3.452280 2.141098 2.770788 17 S 3.826996 3.991451 3.983216 3.824304 3.629969 18 O 4.525786 4.954058 4.839851 4.270159 3.734948 19 O 4.209838 3.866929 3.657576 3.802578 4.140256 6 7 8 9 10 6 C 0.000000 7 H 2.134120 0.000000 8 H 3.393879 2.458438 0.000000 9 H 3.922482 4.305239 2.492641 0.000000 10 H 1.090375 2.494643 4.306714 5.012685 0.000000 11 C 2.441418 4.573061 5.304881 4.658101 2.636175 12 H 3.452260 5.560711 6.002452 4.923655 3.716732 13 C 3.780084 5.304482 4.572681 2.637512 4.657190 14 H 4.663011 5.935697 4.763826 2.436697 5.612372 15 H 2.702929 4.766089 5.937503 5.613859 2.437137 16 H 4.219719 6.002333 5.560322 3.717777 4.922804 17 S 3.647076 4.373161 4.604515 4.589827 4.078548 18 O 3.933005 5.097603 5.721323 5.537701 4.086011 19 O 4.322796 4.822880 4.300795 3.943270 5.005890 11 12 13 14 15 11 C 0.000000 12 H 1.080582 0.000000 13 C 2.941362 2.698933 0.000000 14 H 4.021434 3.721835 1.080180 0.000000 15 H 1.080270 1.800393 4.021580 5.101619 0.000000 16 H 2.699297 2.080201 1.080295 1.800822 3.722011 17 S 4.169982 4.661008 4.519948 5.082810 4.547371 18 O 3.803674 4.195482 4.809031 5.528836 3.958575 19 O 4.874232 5.218620 4.316915 4.587228 5.481852 16 17 18 19 16 H 0.000000 17 S 4.909470 0.000000 18 O 4.895236 1.406316 0.000000 19 O 4.883515 1.406126 2.628112 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1837793 0.7195781 0.6696447 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18791 -1.11979 -1.09016 -1.01293 -0.99034 Alpha occ. eigenvalues -- -0.90308 -0.83645 -0.76737 -0.73636 -0.71973 Alpha occ. eigenvalues -- -0.62902 -0.60539 -0.59213 -0.56052 -0.54537 Alpha occ. eigenvalues -- -0.54082 -0.52826 -0.52407 -0.50572 -0.49315 Alpha occ. eigenvalues -- -0.48686 -0.44855 -0.44073 -0.44007 -0.42680 Alpha occ. eigenvalues -- -0.40083 -0.39845 -0.35217 -0.31891 Alpha virt. eigenvalues -- -0.02848 -0.01374 0.01563 0.03732 0.03872 Alpha virt. eigenvalues -- 0.09392 0.11306 0.13991 0.14255 0.15367 Alpha virt. eigenvalues -- 0.16714 0.18830 0.19675 0.19810 0.21134 Alpha virt. eigenvalues -- 0.21482 0.21774 0.21930 0.22186 0.22397 Alpha virt. eigenvalues -- 0.22759 0.22830 0.23975 0.30626 0.31412 Alpha virt. eigenvalues -- 0.31741 0.32912 0.35496 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.142631 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.152301 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.152240 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.953022 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.960360 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.177491 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853949 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850906 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846280 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847356 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.343640 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841098 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 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 4.352661 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841811 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841910 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841589 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.859348 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572100 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 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.569308 Mulliken charges: 1 1 C -0.142631 2 C -0.152301 3 C -0.152240 4 C 0.046978 5 C 0.039640 6 C -0.177491 7 H 0.146051 8 H 0.149094 9 H 0.153720 10 H 0.152644 11 C -0.343640 12 H 0.158902 13 C -0.352661 14 H 0.158189 15 H 0.158090 16 H 0.158411 17 S 1.140652 18 O -0.572100 19 O -0.569308 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003420 2 C -0.003207 3 C 0.001480 4 C 0.046978 5 C 0.039640 6 C -0.024847 11 C -0.026648 13 C -0.036060 17 S 1.140652 18 O -0.572100 19 O -0.569308 APT charges: 1 1 C -0.142631 2 C -0.152301 3 C -0.152240 4 C 0.046978 5 C 0.039640 6 C -0.177491 7 H 0.146051 8 H 0.149094 9 H 0.153720 10 H 0.152644 11 C -0.343640 12 H 0.158902 13 C -0.352661 14 H 0.158189 15 H 0.158090 16 H 0.158411 17 S 1.140652 18 O -0.572100 19 O -0.569308 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.003420 2 C -0.003207 3 C 0.001480 4 C 0.046978 5 C 0.039640 6 C -0.024847 11 C -0.026648 13 C -0.036060 17 S 1.140652 18 O -0.572100 19 O -0.569308 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3215 Y= -0.2596 Z= 1.5564 Tot= 1.6103 N-N= 3.274926735226D+02 E-N=-5.836315756258D+02 KE=-3.417620549861D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 39.952 4.738 123.804 -33.548 14.542 67.099 This type of calculation cannot be archived. MICHAEL FARADAY, ASKED BY A POLITICIAN WHAT GOOD HIS ELECTRICAL DISCOVERIES WERE, REPLIED "AT PRESENT I DO NOT KNOW, BUT ONE DAY YOU WILL BE ABLE TO TAX THEM." Job cpu time: 0 days 0 hours 6 minutes 18.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 07 18:21:46 2017.