Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9392. 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 20-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exe rcise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall) pm6 geom=connectivity in tegral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.71874 -1.13954 -0.45112 C 1.56562 -1.55528 0.12463 C 0.58463 -0.60644 0.64634 C 0.88537 0.81546 0.5138 C 2.13038 1.1974 -0.14339 C 3.01054 0.27165 -0.59292 H -1.24719 -0.46888 1.78914 H 3.45784 -1.84887 -0.82398 H 1.33705 -2.61444 0.2361 C -0.6316 -1.04441 1.10563 C -0.04292 1.76567 0.85108 H 2.32777 2.26492 -0.24801 H 3.94751 0.55305 -1.06823 H 0.06651 2.80516 0.56461 S -1.98394 -0.16857 -0.60379 O -3.25497 -0.65123 -0.16753 O -1.45929 1.1865 -0.55397 H -0.86728 1.59265 1.53326 H -0.88962 -2.09562 1.12544 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718738 -1.139539 -0.451121 2 6 0 1.565620 -1.555283 0.124632 3 6 0 0.584632 -0.606438 0.646342 4 6 0 0.885365 0.815457 0.513801 5 6 0 2.130377 1.197403 -0.143385 6 6 0 3.010539 0.271648 -0.592918 7 1 0 -1.247194 -0.468879 1.789142 8 1 0 3.457841 -1.848873 -0.823979 9 1 0 1.337048 -2.614436 0.236102 10 6 0 -0.631601 -1.044413 1.105625 11 6 0 -0.042922 1.765672 0.851081 12 1 0 2.327765 2.264916 -0.248014 13 1 0 3.947513 0.553051 -1.068226 14 1 0 0.066513 2.805161 0.564609 15 16 0 -1.983936 -0.168571 -0.603793 16 8 0 -3.254973 -0.651231 -0.167528 17 8 0 -1.459288 1.186496 -0.553973 18 1 0 -0.867282 1.592653 1.533259 19 1 0 -0.889618 -2.095624 1.125443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354258 0.000000 3 C 2.458258 1.461104 0.000000 4 C 2.848568 2.496920 1.459381 0.000000 5 C 2.429438 2.822776 2.503365 1.458709 0.000000 6 C 1.448000 2.437282 2.862136 2.457014 1.354174 7 H 4.604040 3.444240 2.163447 2.797109 4.233101 8 H 1.090161 2.136951 3.458442 3.937759 3.391927 9 H 2.134634 1.089255 2.183228 3.470634 3.911969 10 C 3.695576 2.459902 1.371855 2.471954 3.770184 11 C 4.214587 3.760835 2.462244 1.370541 2.456648 12 H 3.432845 3.913266 3.476069 2.182157 1.090639 13 H 2.180726 3.397263 3.948813 3.456648 2.138341 14 H 4.860727 4.631887 3.451686 2.152213 2.710291 15 S 4.804293 3.879809 2.890001 3.232679 4.359522 16 O 6.000341 4.913327 3.925170 4.444973 5.693859 17 O 4.782982 4.138590 2.972033 2.602923 3.613087 18 H 4.925665 4.220515 2.780410 2.171428 3.457357 19 H 4.052146 2.705880 2.149564 3.463966 4.644817 6 7 8 9 10 6 C 0.000000 7 H 4.934661 0.000000 8 H 2.179467 5.556090 0.000000 9 H 3.437634 3.700494 2.491510 0.000000 10 C 4.228741 1.085076 4.592827 2.663948 0.000000 11 C 3.693354 2.706187 5.303405 4.633342 2.882345 12 H 2.135007 4.940038 4.304889 5.002396 4.641319 13 H 1.087670 6.016134 2.463468 4.306829 5.314678 14 H 4.052881 3.734253 5.923623 5.576218 3.949593 15 S 5.013850 2.521728 5.699547 4.209111 2.349046 16 O 6.347386 2.809446 6.850339 5.010364 2.942379 17 O 4.562655 2.876706 5.784853 4.784433 2.901084 18 H 4.615537 2.111806 6.008940 4.923544 2.681890 19 H 4.875240 1.792946 4.770905 2.453189 1.082594 11 12 13 14 15 11 C 0.000000 12 H 2.660340 0.000000 13 H 4.591052 2.495358 0.000000 14 H 1.083780 2.462820 4.774967 0.000000 15 S 3.102497 4.963789 5.993206 3.796391 0.000000 16 O 4.146837 6.298996 7.357809 4.849221 1.427874 17 O 2.077430 3.949477 5.468017 2.489854 1.453941 18 H 1.083915 3.719301 5.570525 1.811196 2.985937 19 H 3.962547 5.590371 5.935107 5.024581 2.810929 16 17 18 19 16 O 0.000000 17 O 2.598281 0.000000 18 H 3.691715 2.207254 0.000000 19 H 3.058259 3.730586 3.710822 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0113521 0.6908583 0.5919454 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3162998783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.372778252023E-02 A.U. after 21 cycles NFock= 20 Conv=0.67D-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=1.42D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=8.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=5.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=9.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.30D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.54D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.49D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.16D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.27D-09 Max=4.78D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16874 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43622 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055098 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259800 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795482 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142563 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069771 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221146 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.821417 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858728 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839413 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543467 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089134 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856678 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845513 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852235 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801849 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.633185 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.638807 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852407 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823308 Mulliken charges: 1 1 C -0.055098 2 C -0.259800 3 C 0.204518 4 C -0.142563 5 C -0.069771 6 C -0.221146 7 H 0.178583 8 H 0.141272 9 H 0.160587 10 C -0.543467 11 C -0.089134 12 H 0.143322 13 H 0.154487 14 H 0.147765 15 S 1.198151 16 O -0.633185 17 O -0.638807 18 H 0.147593 19 H 0.176692 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086175 2 C -0.099213 3 C 0.204518 4 C -0.142563 5 C 0.073550 6 C -0.066659 10 C -0.188191 11 C 0.206224 15 S 1.198151 16 O -0.633185 17 O -0.638807 APT charges: 1 1 C -0.055098 2 C -0.259800 3 C 0.204518 4 C -0.142563 5 C -0.069771 6 C -0.221146 7 H 0.178583 8 H 0.141272 9 H 0.160587 10 C -0.543467 11 C -0.089134 12 H 0.143322 13 H 0.154487 14 H 0.147765 15 S 1.198151 16 O -0.633185 17 O -0.638807 18 H 0.147593 19 H 0.176692 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.086175 2 C -0.099213 3 C 0.204518 4 C -0.142563 5 C 0.073550 6 C -0.066659 10 C -0.188191 11 C 0.206224 15 S 1.198151 16 O -0.633185 17 O -0.638807 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8205 Y= 0.5584 Z= -0.3803 Tot= 2.9003 N-N= 3.373162998783D+02 E-N=-6.031493982272D+02 KE=-3.430471771481D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.266 14.941 106.598 -18.810 -1.834 37.928 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000575 0.000001756 -0.000000214 2 6 -0.000001255 0.000000443 0.000000709 3 6 0.000002520 0.000002391 -0.000002704 4 6 0.000006839 -0.000008083 0.000000976 5 6 -0.000002604 0.000001294 0.000002470 6 6 0.000000990 -0.000002715 -0.000000763 7 1 0.000000287 -0.000000794 -0.000001210 8 1 0.000000179 -0.000000226 -0.000000122 9 1 0.000000005 -0.000000022 -0.000000066 10 6 -0.000004757 0.000003299 -0.000001232 11 6 -0.000014821 0.000000728 -0.000012818 12 1 0.000000107 0.000000055 -0.000000012 13 1 -0.000000128 -0.000000033 0.000000030 14 1 0.000002478 0.000001302 0.000002482 15 16 0.000001487 -0.000010178 0.000004201 16 8 0.000000598 -0.000000141 0.000000447 17 8 0.000006546 0.000010215 0.000005663 18 1 0.000001213 -0.000000304 0.000002970 19 1 -0.000000259 0.000001012 -0.000000809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014821 RMS 0.000004002 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 0.2694 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 2.766631 -1.137200 -0.432184 2 6 0 1.612232 -1.553237 0.144124 3 6 0 0.632350 -0.604044 0.661498 4 6 0 0.931633 0.813386 0.528726 5 6 0 2.175116 1.198089 -0.124488 6 6 0 3.057726 0.272228 -0.573681 7 1 0 -1.197602 -0.470785 1.810927 8 1 0 3.505208 -1.847525 -0.804359 9 1 0 1.384347 -2.612418 0.255856 10 6 0 -0.594642 -1.039271 1.109631 11 6 0 -0.011753 1.761260 0.853770 12 1 0 2.372626 2.265550 -0.228754 13 1 0 3.994806 0.555478 -1.047518 14 1 0 0.093441 2.798981 0.557728 15 16 0 -1.930267 -0.169355 -0.579493 16 8 0 -3.206398 -0.647308 -0.148254 17 8 0 -1.399315 1.190546 -0.523158 18 1 0 -0.818497 1.591690 1.558848 19 1 0 -0.849648 -2.091406 1.129999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355675 0.000000 3 C 2.456736 1.459045 0.000000 4 C 2.845234 2.492397 1.454753 0.000000 5 C 2.428609 2.821132 2.499117 1.456343 0.000000 6 C 1.446114 2.436600 2.859365 2.455285 1.355726 7 H 4.603347 3.441671 2.165103 2.797637 4.231572 8 H 1.090216 2.137658 3.456630 3.934571 3.392216 9 H 2.135503 1.089164 2.182569 3.466344 3.910235 10 C 3.699316 2.463058 1.376864 2.469677 3.768340 11 C 4.215943 3.758566 2.458964 1.376262 2.461006 12 H 3.431521 3.911569 3.472129 2.181517 1.090576 13 H 2.179956 3.397550 3.946053 3.454575 2.139206 14 H 4.859979 4.628131 3.446995 2.155457 2.713236 15 S 4.797841 3.871440 2.880281 3.222483 4.350988 16 O 5.999807 4.911760 3.923462 4.440183 5.689178 17 O 4.773027 4.128320 2.958315 2.584962 3.596603 18 H 4.925870 4.219059 2.780548 2.174825 3.456916 19 H 4.053196 2.705998 2.151292 3.460102 4.641520 6 7 8 9 10 6 C 0.000000 7 H 4.934191 0.000000 8 H 2.178716 5.554417 0.000000 9 H 3.436496 3.697472 2.491418 0.000000 10 C 4.230054 1.085613 4.596237 2.668355 0.000000 11 C 3.698180 2.702667 5.304879 4.629866 2.871968 12 H 2.135807 4.939064 4.304817 5.000611 4.638728 13 H 1.087599 6.015399 2.464398 4.306836 5.315971 14 H 4.056052 3.732113 5.923298 5.571427 3.938304 15 S 5.007504 2.518286 5.693084 4.201551 2.322453 16 O 6.345532 2.811549 6.849572 5.009980 2.925265 17 O 4.550942 2.872048 5.776097 4.776837 2.878469 18 H 4.616683 2.112123 6.008941 4.921873 2.678407 19 H 4.874101 1.791967 4.771371 2.454855 1.082788 11 12 13 14 15 11 C 0.000000 12 H 2.666727 0.000000 13 H 4.595794 2.495233 0.000000 14 H 1.084238 2.469370 4.778156 0.000000 15 S 3.076070 4.956477 5.987563 3.768246 0.000000 16 O 4.124440 6.294182 7.356134 4.823303 1.429306 17 O 2.036412 3.933173 5.456630 2.446160 1.460963 18 H 1.084769 3.719258 5.570886 1.814228 2.984930 19 H 3.952392 5.586799 5.934333 5.013262 2.790050 16 17 18 19 16 O 0.000000 17 O 2.604574 0.000000 18 H 3.691799 2.198412 0.000000 19 H 3.045262 3.715679 3.708109 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0253533 0.6935002 0.5933545 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6696081997 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.089557 0.001998 0.034228 Rot= 1.000000 0.000041 0.000020 -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) = -0.392529998885E-02 A.U. after 15 cycles NFock= 14 Conv=0.91D-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=1.42D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.64D-03 Max=7.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.55D-04 Max=5.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.16D-05 Max=7.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.32D-06 Max=9.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.51D-06 Max=2.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.31D-07 Max=6.68D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.74D-07 Max=1.49D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=3.63D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.91D-09 Max=5.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000160675 0.000283003 0.000022471 2 6 -0.000268120 0.000151180 0.000260860 3 6 0.000449142 0.000343527 -0.000530735 4 6 0.000244751 -0.000759923 -0.000499960 5 6 -0.000484167 -0.000000884 0.000214298 6 6 0.000016241 -0.000255873 0.000087155 7 1 0.000117476 -0.000117327 0.000041966 8 1 -0.000005050 0.000003082 0.000008661 9 1 -0.000003912 0.000008922 0.000010002 10 6 -0.001706303 0.000536570 -0.001638474 11 6 -0.002623323 -0.000546830 -0.001928307 12 1 -0.000025613 -0.000005624 0.000005973 13 1 -0.000005998 0.000011840 0.000018372 14 1 -0.000151384 -0.000073565 -0.000171645 15 16 0.001717468 -0.001085090 0.001862231 16 8 0.000129015 0.000378128 0.000183881 17 8 0.002297817 0.001050786 0.002084462 18 1 0.000188187 0.000057298 0.000056252 19 1 -0.000046903 0.000020780 -0.000087462 ------------------------------------------------------------------- Cartesian Forces: Max 0.002623323 RMS 0.000811682 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 = 0.000003640 at pt 43 Maximum DWI gradient std dev = 0.070627426 at pt 42 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 0.26922 # 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 2.767217 -1.135776 -0.431787 2 6 0 1.611172 -1.552110 0.145572 3 6 0 0.633485 -0.602336 0.658333 4 6 0 0.931322 0.809612 0.525528 5 6 0 2.172455 1.197605 -0.123311 6 6 0 3.057591 0.271236 -0.572881 7 1 0 -1.193218 -0.474747 1.817418 8 1 0 3.504717 -1.847485 -0.803622 9 1 0 1.383890 -2.611335 0.257022 10 6 0 -0.605547 -1.034719 1.096115 11 6 0 -0.029189 1.755605 0.838091 12 1 0 2.370309 2.264911 -0.227651 13 1 0 3.994383 0.556702 -1.045794 14 1 0 0.075522 2.792159 0.535994 15 16 0 -1.924841 -0.171655 -0.573981 16 8 0 -3.205809 -0.645253 -0.147175 17 8 0 -1.386426 1.195073 -0.510725 18 1 0 -0.814874 1.591039 1.568677 19 1 0 -0.855475 -2.088244 1.119253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357614 0.000000 3 C 2.454736 1.456319 0.000000 4 C 2.841039 2.486825 1.449117 0.000000 5 C 2.427667 2.819268 2.493829 1.453253 0.000000 6 C 1.443575 2.435753 2.855749 2.453034 1.357844 7 H 4.602274 3.438078 2.167164 2.798611 4.229769 8 H 1.090274 2.138627 3.454226 3.930543 3.392686 9 H 2.136662 1.089053 2.181797 3.461184 3.908262 10 C 3.704083 2.466793 1.383405 2.467609 3.766639 11 C 4.218123 3.756507 2.455878 1.383900 2.466353 12 H 3.429852 3.909634 3.467367 2.180793 1.090493 13 H 2.178858 3.397960 3.942468 3.451864 2.140363 14 H 4.859063 4.624210 3.442221 2.159396 2.715587 15 S 4.792198 3.863522 2.872128 3.213950 4.343480 16 O 5.999888 4.910336 3.923119 4.436779 5.685281 17 O 4.763595 4.118657 2.945745 2.567948 3.579907 18 H 4.926332 4.217856 2.781611 2.178987 3.455684 19 H 4.054234 2.705520 2.153456 3.455824 4.637794 6 7 8 9 10 6 C 0.000000 7 H 4.933497 0.000000 8 H 2.177645 5.552013 0.000000 9 H 3.435000 3.693417 2.491252 0.000000 10 C 4.231979 1.085911 4.600419 2.673510 0.000000 11 C 3.704377 2.699725 5.307162 4.626511 2.860887 12 H 2.136886 4.938295 4.304698 4.998571 4.636339 13 H 1.087528 6.014406 2.465468 4.306792 5.317871 14 H 4.059236 3.731544 5.922857 5.566633 3.927160 15 S 5.002078 2.519113 5.686936 4.194080 2.296658 16 O 6.344396 2.817663 6.848901 5.009411 2.908405 17 O 4.539452 2.871564 5.767688 4.769993 2.857216 18 H 4.617807 2.114826 6.009169 4.920869 2.676142 19 H 4.872632 1.790217 4.771444 2.455977 1.083011 11 12 13 14 15 11 C 0.000000 12 H 2.674470 0.000000 13 H 4.601688 2.494986 0.000000 14 H 1.084745 2.475316 4.780878 0.000000 15 S 3.049881 4.950264 5.982502 3.744021 0.000000 16 O 4.101924 6.290360 7.354929 4.801005 1.430852 17 O 1.993889 3.916343 5.444899 2.404911 1.470319 18 H 1.085421 3.718372 5.570841 1.817121 2.988328 19 H 3.941697 5.582992 5.933320 5.002527 2.771985 16 17 18 19 16 O 0.000000 17 O 2.613259 0.000000 18 H 3.696176 2.192573 0.000000 19 H 3.034821 3.703904 3.706852 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0385129 0.6958880 0.5946076 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9863360569 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= -0.000204 -0.000077 -0.000120 Rot= 1.000000 0.000030 0.000004 -0.000024 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) = -0.464763024974E-02 A.U. after 16 cycles NFock= 15 Conv=0.43D-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=1.41D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=7.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.91D-04 Max=6.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.76D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.62D-06 Max=3.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.97D-07 Max=7.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.99D-07 Max=1.70D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.23D-08 Max=3.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.01D-09 Max=6.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000318942 0.000587437 0.000061058 2 6 -0.000514950 0.000378948 0.000575790 3 6 0.000805133 0.000663927 -0.001174807 4 6 0.000320446 -0.001531941 -0.001146921 5 6 -0.001006098 -0.000077201 0.000501249 6 6 0.000019735 -0.000515549 0.000223140 7 1 0.000219501 -0.000199824 0.000138518 8 1 -0.000016187 0.000003557 0.000015959 9 1 -0.000011930 0.000025593 0.000026093 10 6 -0.003898742 0.001435599 -0.004123576 11 6 -0.006170320 -0.001628448 -0.004924282 12 1 -0.000060132 -0.000016209 0.000024453 13 1 -0.000012196 0.000030997 0.000040177 14 1 -0.000426589 -0.000160673 -0.000503895 15 16 0.004325332 -0.002409738 0.004570348 16 8 0.000242028 0.000822565 0.000460157 17 8 0.005703066 0.002453695 0.005298267 18 1 0.000297778 0.000064500 0.000184614 19 1 -0.000134818 0.000072766 -0.000246342 ------------------------------------------------------------------- Cartesian Forces: Max 0.006170320 RMS 0.001973533 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 = 0.000005283 at pt 68 Maximum DWI gradient std dev = 0.038416373 at pt 20 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 0.53839 # 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 2.767991 -1.134196 -0.431544 2 6 0 1.609984 -1.550938 0.147157 3 6 0 0.635268 -0.600511 0.655043 4 6 0 0.931654 0.805503 0.522284 5 6 0 2.169802 1.197169 -0.121873 6 6 0 3.057584 0.269920 -0.572177 7 1 0 -1.187446 -0.479535 1.825379 8 1 0 3.504092 -1.847530 -0.803187 9 1 0 1.383381 -2.610255 0.257945 10 6 0 -0.616677 -1.030127 1.083204 11 6 0 -0.047206 1.750117 0.822510 12 1 0 2.368173 2.264237 -0.226662 13 1 0 3.993874 0.557867 -1.044456 14 1 0 0.059565 2.786020 0.516681 15 16 0 -1.919843 -0.174297 -0.568818 16 8 0 -3.205474 -0.643562 -0.146081 17 8 0 -1.373313 1.200674 -0.498472 18 1 0 -0.809635 1.591546 1.579573 19 1 0 -0.860316 -2.085299 1.110164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359981 0.000000 3 C 2.452345 1.453042 0.000000 4 C 2.836256 2.480658 1.443032 0.000000 5 C 2.426724 2.817421 2.487980 1.449604 0.000000 6 C 1.440550 2.434853 2.851549 2.450362 1.360412 7 H 4.600844 3.433650 2.169473 2.799994 4.227795 8 H 1.090325 2.139805 3.451324 3.925926 3.393333 9 H 2.138058 1.088934 2.180925 3.455624 3.906303 10 C 3.709618 2.470920 1.391136 2.466069 3.765306 11 C 4.221047 3.754909 2.453419 1.393054 2.472395 12 H 3.427999 3.907704 3.462245 2.180003 1.090397 13 H 2.177505 3.398519 3.938320 3.448650 2.141752 14 H 4.858271 4.620558 3.437902 2.164029 2.717591 15 S 4.787069 3.855831 2.864975 3.206485 4.336574 16 O 6.000375 4.908967 3.923641 4.434223 5.681767 17 O 4.754628 4.109533 2.934154 2.551661 3.563075 18 H 4.926831 4.216820 2.783453 2.183532 3.453621 19 H 4.055375 2.704682 2.156039 3.451593 4.634019 6 7 8 9 10 6 C 0.000000 7 H 4.932570 0.000000 8 H 2.176312 5.548991 0.000000 9 H 3.433289 3.688627 2.491017 0.000000 10 C 4.234455 1.086165 4.605144 2.679195 0.000000 11 C 3.711584 2.697637 5.310148 4.623652 2.849915 12 H 2.138216 4.937772 4.304570 4.996532 4.634427 13 H 1.087474 6.013172 2.466583 4.306730 5.320324 14 H 4.062572 3.732503 5.922551 5.562304 3.916789 15 S 4.997211 2.522252 5.680995 4.186730 2.271533 16 O 6.343651 2.825951 6.848329 5.008863 2.891790 17 O 4.528198 2.873662 5.759642 4.763896 2.837370 18 H 4.618669 2.119561 6.009411 4.920483 2.675217 19 H 4.871065 1.788023 4.771320 2.456833 1.083270 11 12 13 14 15 11 C 0.000000 12 H 2.683121 0.000000 13 H 4.608399 2.494672 0.000000 14 H 1.085370 2.480824 4.783367 0.000000 15 S 3.024224 4.944755 5.977821 3.722881 0.000000 16 O 4.079526 6.287077 7.353987 4.781398 1.432398 17 O 1.950754 3.899200 5.433046 2.365797 1.481280 18 H 1.086088 3.716647 5.570253 1.819895 2.994385 19 H 3.931197 5.579311 5.932274 4.992810 2.755631 16 17 18 19 16 O 0.000000 17 O 2.623395 0.000000 18 H 3.703193 2.188329 0.000000 19 H 3.025975 3.694387 3.707034 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0508466 0.6981060 0.5957360 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2745619756 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= -0.000143 -0.000069 -0.000059 Rot= 1.000000 0.000023 -0.000005 -0.000021 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) = -0.611213918364E-02 A.U. after 16 cycles NFock= 15 Conv=0.65D-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=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.43D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.21D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.49D-05 Max=9.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=9.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.54D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=8.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.22D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=4.96D-08 Max=4.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.73D-09 Max=7.21D-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 0.000592455 0.001040254 0.000069091 2 6 -0.000865442 0.000710290 0.001042206 3 6 0.001427878 0.001085431 -0.002073808 4 6 0.000581640 -0.002609259 -0.002018157 5 6 -0.001681729 -0.000182242 0.000984021 6 6 0.000063325 -0.000965147 0.000377330 7 1 0.000385842 -0.000324156 0.000334019 8 1 -0.000035810 0.000000397 0.000016061 9 1 -0.000025227 0.000049344 0.000039386 10 6 -0.006868463 0.002708258 -0.007323783 11 6 -0.011155052 -0.003107258 -0.009055681 12 1 -0.000103057 -0.000033009 0.000045124 13 1 -0.000024870 0.000056106 0.000055755 14 1 -0.000733816 -0.000278083 -0.000869880 15 16 0.007496702 -0.004562602 0.007900125 16 8 0.000234083 0.001239084 0.000862188 17 8 0.010467041 0.004931084 0.009615532 18 1 0.000466516 0.000104808 0.000414877 19 1 -0.000222017 0.000136700 -0.000414406 ------------------------------------------------------------------- Cartesian Forces: Max 0.011155052 RMS 0.003559440 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 = 0.000005502 at pt 68 Maximum DWI gradient std dev = 0.016185029 at pt 11 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 0.80761 # 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 2.768941 -1.132491 -0.431427 2 6 0 1.608675 -1.549746 0.148860 3 6 0 0.637553 -0.598725 0.651637 4 6 0 0.932518 0.801239 0.518974 5 6 0 2.167161 1.196801 -0.120206 6 6 0 3.057686 0.268328 -0.571549 7 1 0 -1.180641 -0.484928 1.834190 8 1 0 3.503359 -1.847649 -0.802997 9 1 0 1.382858 -2.609218 0.258648 10 6 0 -0.627922 -1.025549 1.070900 11 6 0 -0.065676 1.744780 0.807031 12 1 0 2.366201 2.263556 -0.225781 13 1 0 3.993288 0.558992 -1.043465 14 1 0 0.045305 2.780520 0.499558 15 16 0 -1.915204 -0.177231 -0.563960 16 8 0 -3.205337 -0.642155 -0.144970 17 8 0 -1.360057 1.207190 -0.486363 18 1 0 -0.803080 1.593056 1.590866 19 1 0 -0.864477 -2.082543 1.102264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362737 0.000000 3 C 2.449642 1.449242 0.000000 4 C 2.831081 2.474126 1.436837 0.000000 5 C 2.425819 2.815639 2.481804 1.445463 0.000000 6 C 1.437115 2.433930 2.846930 2.447360 1.363381 7 H 4.599082 3.428477 2.171914 2.801688 4.225594 8 H 1.090360 2.141169 3.447987 3.920897 3.394158 9 H 2.139662 1.088819 2.179909 3.449897 3.904413 10 C 3.715791 2.475340 1.399781 2.465106 3.764314 11 C 4.224632 3.753737 2.451671 1.403438 2.479033 12 H 3.426022 3.905826 3.456984 2.179101 1.090289 13 H 2.175943 3.399234 3.933781 3.445027 2.143350 14 H 4.857631 4.617177 3.434120 2.169120 2.719291 15 S 4.782395 3.848328 2.858654 3.199949 4.330194 16 O 6.001207 4.907623 3.924828 4.432387 5.678565 17 O 4.746130 4.100923 2.923494 2.536021 3.546187 18 H 4.927231 4.215821 2.785943 2.188202 3.450669 19 H 4.056666 2.703578 2.158906 3.447552 4.630265 6 7 8 9 10 6 C 0.000000 7 H 4.931368 0.000000 8 H 2.174753 5.545414 0.000000 9 H 3.431406 3.683269 2.490703 0.000000 10 C 4.237389 1.086453 4.610295 2.685331 0.000000 11 C 3.719648 2.696256 5.313731 4.621285 2.839096 12 H 2.139776 4.937381 4.304453 4.994554 4.632965 13 H 1.087447 6.011672 2.467747 4.306669 5.323240 14 H 4.066057 3.734613 5.922393 5.558450 3.907151 15 S 4.992816 2.526931 5.675232 4.179528 2.247110 16 O 6.343217 2.835698 6.847833 5.008371 2.875482 17 O 4.517208 2.877571 5.751966 4.758528 2.818902 18 H 4.619141 2.125976 6.009530 4.920593 2.675469 19 H 4.869457 1.785511 4.771078 2.457558 1.083596 11 12 13 14 15 11 C 0.000000 12 H 2.692555 0.000000 13 H 4.615800 2.494305 0.000000 14 H 1.086100 2.485946 4.785674 0.000000 15 S 2.999083 4.939862 5.973460 3.704452 0.000000 16 O 4.057245 6.284244 7.353248 4.764116 1.433928 17 O 1.907169 3.881857 5.421146 2.328616 1.493597 18 H 1.086823 3.714044 5.569034 1.822302 3.002334 19 H 3.920924 5.575802 5.931251 4.984009 2.740537 16 17 18 19 16 O 0.000000 17 O 2.634708 0.000000 18 H 3.712159 2.184948 0.000000 19 H 3.018267 3.686689 3.708440 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0623934 0.7001759 0.5967492 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5389690696 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= -0.000093 -0.000061 -0.000019 Rot= 1.000000 0.000016 -0.000012 -0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.853195312351E-02 A.U. after 16 cycles NFock= 15 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=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.44D-03 Max=6.56D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.46D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.36D-04 Max=6.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.00D-04 Max=9.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=3.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.00D-06 Max=8.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.24D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.79D-07 Max=7.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=2.31D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=5.69D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-08 Max=8.87D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.13D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000997518 0.001635086 0.000042726 2 6 -0.001325758 0.001103793 0.001655224 3 6 0.002311677 0.001482338 -0.003219142 4 6 0.001056020 -0.003868108 -0.003124680 5 6 -0.002481792 -0.000270090 0.001659054 6 6 0.000152371 -0.001616469 0.000547654 7 1 0.000616169 -0.000494096 0.000602576 8 1 -0.000063470 -0.000006494 0.000008686 9 1 -0.000040424 0.000075569 0.000046734 10 6 -0.010473314 0.004228515 -0.010971335 11 6 -0.017380427 -0.004872322 -0.014090517 12 1 -0.000150459 -0.000053097 0.000063998 13 1 -0.000044316 0.000086344 0.000062541 14 1 -0.001038833 -0.000401511 -0.001224977 15 16 0.010997289 -0.007603077 0.011630706 16 8 0.000104571 0.001618099 0.001372649 17 8 0.016361240 0.008556532 0.014813279 18 1 0.000709298 0.000194939 0.000708378 19 1 -0.000307360 0.000204050 -0.000583554 ------------------------------------------------------------------- Cartesian Forces: Max 0.017380427 RMS 0.005495660 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 = 0.000003977 at pt 69 Maximum DWI gradient std dev = 0.008362197 at pt 15 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 1.07685 # 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 2.770037 -1.130709 -0.431393 2 6 0 1.607277 -1.548564 0.150655 3 6 0 0.640106 -0.597148 0.648135 4 6 0 0.933712 0.797056 0.515578 5 6 0 2.164546 1.196510 -0.118359 6 6 0 3.057867 0.266534 -0.570963 7 1 0 -1.173155 -0.490742 1.843280 8 1 0 3.502542 -1.847827 -0.802984 9 1 0 1.382361 -2.608254 0.259167 10 6 0 -0.639156 -1.021015 1.059118 11 6 0 -0.084452 1.739513 0.791603 12 1 0 2.364356 2.262895 -0.225006 13 1 0 3.992637 0.560099 -1.042755 14 1 0 0.032435 2.775538 0.484299 15 16 0 -1.910823 -0.180416 -0.559331 16 8 0 -3.205349 -0.640937 -0.143836 17 8 0 -1.346706 1.214473 -0.474340 18 1 0 -0.795489 1.595425 1.601957 19 1 0 -0.868253 -2.079950 1.095059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365794 0.000000 3 C 2.446767 1.445025 0.000000 4 C 2.825795 2.467548 1.430937 0.000000 5 C 2.424986 2.813956 2.475609 1.440969 0.000000 6 C 1.433392 2.433008 2.842132 2.444189 1.366649 7 H 4.597005 3.422684 2.174307 2.803588 4.223162 8 H 1.090368 2.142666 3.444341 3.915725 3.395134 9 H 2.141415 1.088717 2.178712 3.444295 3.902636 10 C 3.722398 2.479934 1.408929 2.464696 3.763590 11 C 4.228711 3.752894 2.450623 1.414592 2.486136 12 H 3.423991 3.904037 3.451848 2.178047 1.090171 13 H 2.174246 3.400093 3.929095 3.441158 2.145098 14 H 4.857130 4.614033 3.430906 2.174320 2.720739 15 S 4.778061 3.840955 2.852872 3.194098 4.324235 16 O 6.002316 4.906311 3.926406 4.431081 5.675617 17 O 4.738068 4.092800 2.913648 2.520810 3.529297 18 H 4.927402 4.214763 2.788922 2.192658 3.446799 19 H 4.058111 2.702317 2.161848 3.443841 4.626601 6 7 8 9 10 6 C 0.000000 7 H 4.929867 0.000000 8 H 2.173037 5.541348 0.000000 9 H 3.429409 3.677490 2.490298 0.000000 10 C 4.240627 1.086855 4.615702 2.691799 0.000000 11 C 3.728327 2.695429 5.317729 4.619319 2.828386 12 H 2.141518 4.937035 4.304365 4.992677 4.631859 13 H 1.087457 6.009898 2.468965 4.306623 5.326471 14 H 4.069633 3.737494 5.922351 5.555016 3.898110 15 S 4.988765 2.532390 5.669580 4.172456 2.223313 16 O 6.343013 2.846226 6.847398 5.007977 2.859529 17 O 4.506461 2.882575 5.744640 4.753849 2.801700 18 H 4.619079 2.133767 6.009392 4.921081 2.676727 19 H 4.867857 1.782801 4.770775 2.458268 1.084030 11 12 13 14 15 11 C 0.000000 12 H 2.702607 0.000000 13 H 4.623693 2.493897 0.000000 14 H 1.086944 2.490737 4.787824 0.000000 15 S 2.974354 4.935453 5.969329 3.688235 0.000000 16 O 4.035045 6.281755 7.352656 4.748694 1.435449 17 O 1.863213 3.864368 5.409240 2.293020 1.507039 18 H 1.087662 3.710517 5.567095 1.824085 3.011436 19 H 3.910847 5.572489 5.930291 4.975945 2.726204 16 17 18 19 16 O 0.000000 17 O 2.646948 0.000000 18 H 3.722436 2.181736 0.000000 19 H 3.011253 3.680374 3.710878 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0732530 0.7021337 0.5976651 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7860455905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= -0.000056 -0.000053 0.000002 Rot= 1.000000 0.000011 -0.000017 -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) = -0.120391334269E-01 A.U. after 17 cycles NFock= 16 Conv=0.56D-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=1.41D-02 Max=9.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.30D-04 Max=6.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=9.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.30D-06 Max=7.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.91D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.08D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=5.87D-08 Max=5.46D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=1.21D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.24D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001484811 0.002273278 0.000005352 2 6 -0.001831331 0.001483534 0.002337549 3 6 0.003214784 0.001655831 -0.004490136 4 6 0.001582834 -0.004981447 -0.004382495 5 6 -0.003295286 -0.000306196 0.002440578 6 6 0.000270036 -0.002362890 0.000735951 7 1 0.000868456 -0.000683132 0.000869098 8 1 -0.000094983 -0.000016798 -0.000003542 9 1 -0.000051908 0.000097669 0.000047867 10 6 -0.014207439 0.005788337 -0.014625793 11 6 -0.024070015 -0.006773557 -0.019477446 12 1 -0.000196183 -0.000071630 0.000079219 13 1 -0.000068919 0.000119359 0.000061259 14 1 -0.001310018 -0.000513308 -0.001526497 15 16 0.014543456 -0.011186645 0.015427260 16 8 -0.000089380 0.001984611 0.001935403 17 8 0.022657818 0.012898246 0.020345363 18 1 0.000992317 0.000325610 0.000981183 19 1 -0.000399050 0.000269128 -0.000760173 ------------------------------------------------------------------- Cartesian Forces: Max 0.024070015 RMS 0.007563088 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 = 0.000001701 at pt 25 Maximum DWI gradient std dev = 0.005511818 at pt 12 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 1.34612 # 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 2.771233 -1.128908 -0.431394 2 6 0 1.605841 -1.547422 0.152509 3 6 0 0.642663 -0.595918 0.644556 4 6 0 0.934996 0.793177 0.512077 5 6 0 2.161987 1.196296 -0.116387 6 6 0 3.058096 0.264632 -0.570381 7 1 0 -1.165356 -0.496784 1.852109 8 1 0 3.501664 -1.848053 -0.803083 9 1 0 1.381925 -2.607386 0.259550 10 6 0 -0.650258 -1.016527 1.047716 11 6 0 -0.103391 1.734197 0.776143 12 1 0 2.362606 2.262271 -0.224309 13 1 0 3.991929 0.561215 -1.042248 14 1 0 0.020614 2.770920 0.470521 15 16 0 -1.906578 -0.183809 -0.554833 16 8 0 -3.205454 -0.639808 -0.142679 17 8 0 -1.333300 1.222364 -0.462322 18 1 0 -0.787184 1.598478 1.612299 19 1 0 -0.871942 -2.077465 1.088061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369027 0.000000 3 C 2.443881 1.440549 0.000000 4 C 2.820694 2.461245 1.425691 0.000000 5 C 2.424249 2.812400 2.469699 1.436307 0.000000 6 C 1.429532 2.432109 2.837417 2.441030 1.370081 7 H 4.594638 3.416433 2.176453 2.805560 4.220511 8 H 1.090345 2.144220 3.440550 3.910694 3.396226 9 H 2.143240 1.088632 2.177324 3.439091 3.901003 10 C 3.729209 2.484598 1.418131 2.464746 3.763037 11 C 4.233081 3.752255 2.450173 1.426007 2.493569 12 H 3.421981 3.902364 3.447082 2.176825 1.090044 13 H 2.172500 3.401060 3.924519 3.437233 2.146913 14 H 4.856749 4.611090 3.428241 2.179286 2.722018 15 S 4.773926 3.833649 2.847279 3.188627 4.318582 16 O 6.003613 4.905044 3.928062 4.430065 5.672865 17 O 4.730394 4.085129 2.904438 2.505758 3.512461 18 H 4.927235 4.213578 2.792197 2.196566 3.442051 19 H 4.059708 2.701039 2.164649 3.440548 4.623087 6 7 8 9 10 6 C 0.000000 7 H 4.928059 0.000000 8 H 2.171253 5.536881 0.000000 9 H 3.427364 3.671448 2.489793 0.000000 10 C 4.243996 1.087431 4.621185 2.698482 0.000000 11 C 3.737345 2.694949 5.321926 4.617616 2.817676 12 H 2.143370 4.936640 4.304323 4.990933 4.630973 13 H 1.087504 6.007850 2.470249 4.306603 5.329833 14 H 4.073237 3.740749 5.922389 5.551923 3.889470 15 S 4.984911 2.537860 5.663958 4.165477 2.199983 16 O 6.342949 2.856857 6.847001 5.007714 2.843938 17 O 4.495919 2.887952 5.737635 4.749793 2.785569 18 H 4.618378 2.142580 6.008899 4.921814 2.678760 19 H 4.866318 1.780004 4.770481 2.459098 1.084602 11 12 13 14 15 11 C 0.000000 12 H 2.713099 0.000000 13 H 4.631855 2.493454 0.000000 14 H 1.087923 2.495283 4.789845 0.000000 15 S 2.949869 4.931377 5.965319 3.673669 0.000000 16 O 4.012845 6.279492 7.352143 4.734617 1.436971 17 O 1.818912 3.846788 5.397360 2.258607 1.521357 18 H 1.088646 3.706066 5.564392 1.825052 3.020936 19 H 3.900862 5.569373 5.929426 4.968385 2.712104 16 17 18 19 16 O 0.000000 17 O 2.659853 0.000000 18 H 3.733350 2.178017 0.000000 19 H 3.004473 3.674971 3.714104 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0835893 0.7040235 0.5985079 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0237406612 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= -0.000033 -0.000046 0.000004 Rot= 1.000000 0.000008 -0.000019 -0.000013 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) = -0.166187749792E-01 A.U. after 17 cycles NFock= 16 Conv=0.56D-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=1.40D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.08D-04 Max=5.71D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.87D-05 Max=9.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=3.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.62D-06 Max=6.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.08D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.73D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=4.67D-08 Max=4.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.10D-09 Max=1.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001955666 0.002809030 -0.000001527 2 6 -0.002267160 0.001762198 0.002966297 3 6 0.003788625 0.001472266 -0.005704426 4 6 0.001887001 -0.005607829 -0.005639437 5 6 -0.003970208 -0.000282172 0.003189040 6 6 0.000382739 -0.003023999 0.000946773 7 1 0.001084367 -0.000852970 0.001050876 8 1 -0.000124202 -0.000029174 -0.000015916 9 1 -0.000054325 0.000109989 0.000045413 10 6 -0.017429125 0.007170419 -0.017844577 11 6 -0.030144609 -0.008646327 -0.024501452 12 1 -0.000233748 -0.000083856 0.000091380 13 1 -0.000095312 0.000151734 0.000055957 14 1 -0.001519299 -0.000601514 -0.001742971 15 16 0.017868727 -0.014749643 0.018947017 16 8 -0.000262161 0.002379087 0.002475895 17 8 0.028379440 0.017225574 0.025486169 18 1 0.001257653 0.000468970 0.001144349 19 1 -0.000504066 0.000328220 -0.000948858 ------------------------------------------------------------------- Cartesian Forces: Max 0.030144609 RMS 0.009469069 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 = 0.000004956 at pt 27 Maximum DWI gradient std dev = 0.004457888 at pt 25 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 1.61539 # 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 2.772487 -1.127144 -0.431385 2 6 0 1.604417 -1.546348 0.154387 3 6 0 0.644995 -0.595106 0.640907 4 6 0 0.936150 0.789750 0.508452 5 6 0 2.159513 1.196152 -0.114339 6 6 0 3.058347 0.262711 -0.569767 7 1 0 -1.157564 -0.502891 1.860242 8 1 0 3.500750 -1.848321 -0.803237 9 1 0 1.381584 -2.606627 0.259851 10 6 0 -0.661150 -1.012071 1.036539 11 6 0 -0.122361 1.728728 0.760576 12 1 0 2.360926 2.261699 -0.223649 13 1 0 3.991171 0.562358 -1.041867 14 1 0 0.009575 2.766546 0.457893 15 16 0 -1.902354 -0.187372 -0.550364 16 8 0 -3.205595 -0.638681 -0.141493 17 8 0 -1.319887 1.230717 -0.450248 18 1 0 -0.778488 1.602029 1.621462 19 1 0 -0.875800 -2.075023 1.080878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372315 0.000000 3 C 2.441126 1.435986 0.000000 4 C 2.816009 2.455462 1.421317 0.000000 5 C 2.423625 2.810987 2.464298 1.431659 0.000000 6 C 1.425679 2.431255 2.832993 2.438041 1.373547 7 H 4.592009 3.409880 2.178188 2.807472 4.217667 8 H 1.090293 2.145766 3.436778 3.906037 3.397399 9 H 2.145062 1.088563 2.175773 3.434471 3.899529 10 C 3.736028 2.489265 1.427025 2.465117 3.762567 11 C 4.237560 3.751713 2.450175 1.437251 2.501211 12 H 3.420057 3.900825 3.442849 2.175452 1.089911 13 H 2.170782 3.402096 3.920248 3.433416 2.148715 14 H 4.856472 4.608328 3.426070 2.183763 2.723200 15 S 4.769850 3.826348 2.841542 3.183232 4.313122 16 O 6.005006 4.903838 3.929516 4.429097 5.670250 17 O 4.723070 4.077896 2.895689 2.490635 3.495748 18 H 4.926661 4.212223 2.795567 2.199676 3.436508 19 H 4.061454 2.699882 2.167152 3.437697 4.619768 6 7 8 9 10 6 C 0.000000 7 H 4.925951 0.000000 8 H 2.169490 5.532106 0.000000 9 H 3.425332 3.665274 2.489187 0.000000 10 C 4.247345 1.088199 4.626608 2.705294 0.000000 11 C 3.746454 2.694631 5.326136 4.616046 2.806854 12 H 2.145261 4.936125 4.304345 4.989337 4.630182 13 H 1.087579 6.005536 2.471605 4.306609 5.333169 14 H 4.076798 3.744064 5.922479 5.549110 3.881063 15 S 4.981115 2.542693 5.658289 4.158545 2.176920 16 O 6.342941 2.867022 6.846620 5.007605 2.828672 17 O 4.485561 2.893114 5.730936 4.746304 2.770302 18 H 4.616986 2.152070 6.007992 4.922671 2.681310 19 H 4.864888 1.777188 4.770270 2.460177 1.085314 11 12 13 14 15 11 C 0.000000 12 H 2.723870 0.000000 13 H 4.640082 2.492977 0.000000 14 H 1.089078 2.499645 4.791746 0.000000 15 S 2.925471 4.927499 5.961318 3.660285 0.000000 16 O 3.990575 6.277349 7.351640 4.721456 1.438503 17 O 1.774311 3.829185 5.385542 2.225075 1.536317 18 H 1.089808 3.700746 5.560924 1.825112 3.030159 19 H 3.890859 5.566448 5.928679 4.961128 2.697775 16 17 18 19 16 O 0.000000 17 O 2.673177 0.000000 18 H 3.744282 2.173239 0.000000 19 H 2.997535 3.670079 3.717851 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0935795 0.7058868 0.5993017 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2595251741 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= -0.000022 -0.000039 -0.000009 Rot= 1.000000 0.000005 -0.000019 -0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221037979850E-01 A.U. after 17 cycles NFock= 16 Conv=0.61D-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=1.39D-02 Max=9.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=5.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.29D-05 Max=9.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.82D-06 Max=5.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.20D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.57D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.71D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.02D-08 Max=8.89D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.69D-09 Max=1.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002318916 0.003133321 0.000056984 2 6 -0.002539682 0.001881511 0.003437180 3 6 0.003810616 0.000960548 -0.006722415 4 6 0.001769607 -0.005619136 -0.006756179 5 6 -0.004400707 -0.000210727 0.003782693 6 6 0.000460529 -0.003450742 0.001181780 7 1 0.001218992 -0.000974115 0.001101556 8 1 -0.000145762 -0.000041522 -0.000023639 9 1 -0.000045153 0.000109989 0.000043578 10 6 -0.019694230 0.008221237 -0.020348255 11 6 -0.034695648 -0.010304561 -0.028529631 12 1 -0.000258901 -0.000087498 0.000102900 13 1 -0.000119553 0.000180215 0.000051910 14 1 -0.001647139 -0.000658844 -0.001859995 15 16 0.020788340 -0.017798274 0.021955961 16 8 -0.000334710 0.002834874 0.002932828 17 8 0.032684656 0.020851366 0.029584783 18 1 0.001451877 0.000594330 0.001152123 19 1 -0.000622048 0.000378028 -0.001144162 ------------------------------------------------------------------- Cartesian Forces: Max 0.034695648 RMS 0.010971070 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006894 at pt 28 Maximum DWI gradient std dev = 0.003718518 at pt 25 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 1.88467 # 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 2.773763 -1.125458 -0.431328 2 6 0 1.603046 -1.545366 0.156266 3 6 0 0.646941 -0.594715 0.637171 4 6 0 0.937003 0.786831 0.504674 5 6 0 2.157139 1.196070 -0.112247 6 6 0 3.058599 0.260841 -0.569088 7 1 0 -1.150021 -0.508956 1.867378 8 1 0 3.499826 -1.848626 -0.803398 9 1 0 1.381369 -2.605989 0.260122 10 6 0 -0.671806 -1.007630 1.025430 11 6 0 -0.141234 1.723052 0.744874 12 1 0 2.359303 2.261188 -0.222981 13 1 0 3.990366 0.563544 -1.041540 14 1 0 -0.000835 2.762351 0.446179 15 16 0 -1.898046 -0.191089 -0.545830 16 8 0 -3.205722 -0.637476 -0.140274 17 8 0 -1.306541 1.239414 -0.438095 18 1 0 -0.769681 1.605914 1.629163 19 1 0 -0.880016 -2.072571 1.073228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375561 0.000000 3 C 2.438596 1.431484 0.000000 4 C 2.811875 2.450337 1.417872 0.000000 5 C 2.423124 2.809731 2.459519 1.427165 0.000000 6 C 1.421947 2.430465 2.828981 2.435324 1.376948 7 H 4.589140 3.403150 2.179412 2.809216 4.214657 8 H 1.090218 2.147253 3.433145 3.901891 3.398628 9 H 2.146821 1.088507 2.174115 3.430525 3.898221 10 C 3.742723 2.493904 1.435387 2.465673 3.762118 11 C 4.242012 3.751204 2.450482 1.448033 2.508961 12 H 3.418268 3.899437 3.439219 2.173970 1.089775 13 H 2.169149 3.403165 3.916391 3.429819 2.150441 14 H 4.856282 4.605748 3.424322 2.187611 2.724322 15 S 4.765706 3.818985 2.835377 3.177639 4.307752 16 O 6.006420 4.902698 3.930555 4.427954 5.667711 17 O 4.716095 4.071114 2.887268 2.475305 3.479244 18 H 4.925649 4.210681 2.798863 2.201850 3.430271 19 H 4.063351 2.698956 2.169286 3.435257 4.616673 6 7 8 9 10 6 C 0.000000 7 H 4.923560 0.000000 8 H 2.167818 5.527100 0.000000 9 H 3.423362 3.659064 2.488481 0.000000 10 C 4.250580 1.089147 4.631889 2.712190 0.000000 11 C 3.755461 2.694351 5.330230 4.614531 2.795861 12 H 2.147136 4.935449 4.304445 4.987901 4.629398 13 H 1.087671 6.002969 2.473035 4.306638 5.336365 14 H 4.080252 3.747251 5.922599 5.546547 3.872789 15 S 4.977259 2.546400 5.652503 4.151609 2.153894 16 O 6.342915 2.876298 6.846239 5.007670 2.813647 17 O 4.475401 2.897673 5.724562 4.743363 2.755722 18 H 4.614896 2.161963 6.006654 4.923557 2.684154 19 H 4.863610 1.774392 4.770209 2.461613 1.086156 11 12 13 14 15 11 C 0.000000 12 H 2.734780 0.000000 13 H 4.648209 2.492469 0.000000 14 H 1.090447 2.503836 4.793511 0.000000 15 S 2.901076 4.923710 5.957230 3.647780 0.000000 16 O 3.968207 6.275237 7.351082 4.708933 1.440053 17 O 1.729527 3.811655 5.373841 2.192292 1.551717 18 H 1.091162 3.694640 5.556729 1.824259 3.038589 19 H 3.880769 5.563705 5.928066 4.954051 2.682854 16 17 18 19 16 O 0.000000 17 O 2.686690 0.000000 18 H 3.754730 2.167048 0.000000 19 H 2.990149 3.665415 3.721893 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1033777 0.7077578 0.6000669 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4992554690 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= -0.000019 -0.000034 -0.000031 Rot= 1.000000 0.000003 -0.000017 -0.000009 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) = -0.282246268609E-01 A.U. after 17 cycles NFock= 16 Conv=0.50D-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=1.38D-02 Max=9.56D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.27D-03 Max=5.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=8.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.43D-04 Max=4.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.62D-05 Max=9.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.20D-06 Max=5.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.10D-07 Max=5.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.72D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.16D-08 Max=8.90D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.00D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002527833 0.003214024 0.000195100 2 6 -0.002618465 0.001829509 0.003702098 3 6 0.003272082 0.000271826 -0.007495943 4 6 0.001204097 -0.005124853 -0.007656121 5 6 -0.004565185 -0.000113290 0.004160632 6 6 0.000488769 -0.003584024 0.001437743 7 1 0.001255560 -0.001035648 0.001022213 8 1 -0.000156417 -0.000051666 -0.000023435 9 1 -0.000025074 0.000098373 0.000046169 10 6 -0.020878389 0.008871289 -0.022050566 11 6 -0.037217451 -0.011544325 -0.031132376 12 1 -0.000270374 -0.000083056 0.000116538 13 1 -0.000138526 0.000202510 0.000053460 14 1 -0.001683303 -0.000680012 -0.001878003 15 16 0.023204394 -0.020072579 0.024343928 16 8 -0.000262752 0.003363661 0.003277362 17 8 0.035062463 0.023342939 0.032198453 18 1 0.001545680 0.000680442 0.001014716 19 1 -0.000744944 0.000414880 -0.001331968 ------------------------------------------------------------------- Cartesian Forces: Max 0.037217451 RMS 0.011935471 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 = 0.000007638 at pt 19 Maximum DWI gradient std dev = 0.003118990 at pt 71 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 2.15396 # 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 2.775040 -1.123874 -0.431185 2 6 0 1.601749 -1.544498 0.158130 3 6 0 0.648398 -0.594709 0.633298 4 6 0 0.937434 0.784405 0.500699 5 6 0 2.154864 1.196041 -0.110129 6 6 0 3.058839 0.259071 -0.568312 7 1 0 -1.142897 -0.514931 1.873334 8 1 0 3.498917 -1.848960 -0.803518 9 1 0 1.381305 -2.605481 0.260415 10 6 0 -0.682259 -1.003186 1.014227 11 6 0 -0.159881 1.717176 0.729067 12 1 0 2.357728 2.260745 -0.222252 13 1 0 3.989516 0.564782 -1.041201 14 1 0 -0.010667 2.758328 0.435230 15 16 0 -1.893552 -0.194967 -0.541138 16 8 0 -3.205786 -0.636122 -0.139009 17 8 0 -1.293367 1.248364 -0.425887 18 1 0 -0.760988 1.610000 1.635261 19 1 0 -0.884737 -2.070072 1.064902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378705 0.000000 3 C 2.436339 1.427152 0.000000 4 C 2.808333 2.445906 1.415302 0.000000 5 C 2.422748 2.808639 2.455384 1.422916 0.000000 6 C 1.418409 2.429751 2.825427 2.432924 1.380224 7 H 4.586050 3.396324 2.180090 2.810726 4.211506 8 H 1.090128 2.148653 3.429730 3.898306 3.399897 9 H 2.148480 1.088459 2.172418 3.427257 3.897085 10 C 3.749226 2.498522 1.443124 2.466292 3.761654 11 C 4.246353 3.750710 2.450979 1.458188 2.516719 12 H 3.416644 3.898213 3.436188 2.172434 1.089642 13 H 2.167633 3.404245 3.912983 3.426499 2.152053 14 H 4.856165 4.603366 3.422931 2.190789 2.725377 15 S 4.761377 3.811475 2.828534 3.171605 4.302365 16 O 6.007790 4.901615 3.931018 4.426443 5.665176 17 O 4.709509 4.064831 2.879104 2.459735 3.463053 18 H 4.924201 4.208954 2.801970 2.203060 3.423439 19 H 4.065407 2.698347 2.171055 3.433173 4.613824 6 7 8 9 10 6 C 0.000000 7 H 4.920905 0.000000 8 H 2.166284 5.521921 0.000000 9 H 3.421486 3.652876 2.487682 0.000000 10 C 4.253650 1.090251 4.636999 2.719168 0.000000 11 C 3.764229 2.694062 5.334130 4.613052 2.784702 12 H 2.148956 4.934595 4.304632 4.986635 4.628568 13 H 1.087769 6.000163 2.474536 4.306685 5.339362 14 H 4.083535 3.750242 5.922735 5.544240 3.864617 15 S 4.973235 2.548633 5.646527 4.144606 2.130636 16 O 6.342807 2.884392 6.845845 5.007925 2.798728 17 O 4.465499 2.901425 5.718567 4.740992 2.741689 18 H 4.612138 2.172064 6.004901 4.924419 2.687121 19 H 4.862519 1.771630 4.770357 2.463495 1.087112 11 12 13 14 15 11 C 0.000000 12 H 2.745693 0.000000 13 H 4.656109 2.491927 0.000000 14 H 1.092064 2.507821 4.795098 0.000000 15 S 2.876687 4.919918 5.952963 3.636001 0.000000 16 O 3.945770 6.273074 7.350407 4.696895 1.441625 17 O 1.684783 3.794321 5.362345 2.160285 1.567390 18 H 1.092705 3.687846 5.551866 1.822557 3.045869 19 H 3.870588 5.561144 5.927602 4.947114 2.667038 16 17 18 19 16 O 0.000000 17 O 2.700173 0.000000 18 H 3.764324 2.159291 0.000000 19 H 2.982094 3.660799 3.726064 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1131089 0.7096645 0.6008194 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7471263451 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= -0.000022 -0.000028 -0.000059 Rot= 1.000000 0.000001 -0.000014 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.346665952364E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=5.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=3.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.03D-05 Max=8.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.42D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.95D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.85D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=5.24D-08 Max=5.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.14D-08 Max=7.88D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.94D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002577430 0.003078429 0.000409594 2 6 -0.002526447 0.001629385 0.003761785 3 6 0.002306208 -0.000424227 -0.008046154 4 6 0.000299465 -0.004344287 -0.008318888 5 6 -0.004502423 -0.000010446 0.004316058 6 6 0.000466512 -0.003441320 0.001707864 7 1 0.001200649 -0.001041970 0.000843085 8 1 -0.000155033 -0.000057802 -0.000013543 9 1 0.000003046 0.000077855 0.000055713 10 6 -0.021077205 0.009110300 -0.022982601 11 6 -0.037534246 -0.012162454 -0.032053016 12 1 -0.000269051 -0.000072612 0.000134468 13 1 -0.000150300 0.000217349 0.000063289 14 1 -0.001625389 -0.000660685 -0.001805433 15 16 0.025068569 -0.021523359 0.026067133 16 8 -0.000038769 0.003957780 0.003510440 17 8 0.035281812 0.024513914 0.033067065 18 1 0.001535406 0.000718752 0.000778736 19 1 -0.000860234 0.000435396 -0.001495593 ------------------------------------------------------------------- Cartesian Forces: Max 0.037534246 RMS 0.012316098 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 = 0.000007777 at pt 29 Maximum DWI gradient std dev = 0.002779569 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 2.42323 # 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 2.776304 -1.122404 -0.430919 2 6 0 1.600533 -1.543757 0.159977 3 6 0 0.649294 -0.595035 0.629200 4 6 0 0.937357 0.782411 0.496455 5 6 0 2.152667 1.196062 -0.107987 6 6 0 3.059056 0.257433 -0.567399 7 1 0 -1.136311 -0.520821 1.878000 8 1 0 3.498049 -1.849312 -0.803548 9 1 0 1.381420 -2.605112 0.260790 10 6 0 -0.692596 -0.998717 1.002736 11 6 0 -0.178148 1.711170 0.713240 12 1 0 2.356189 2.260373 -0.221399 13 1 0 3.988625 0.566086 -1.040778 14 1 0 -0.019893 2.754518 0.424961 15 16 0 -1.888764 -0.199043 -0.536187 16 8 0 -3.205740 -0.634537 -0.137674 17 8 0 -1.280516 1.257502 -0.413693 18 1 0 -0.752564 1.614192 1.639737 19 1 0 -0.890087 -2.067507 1.055707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381714 0.000000 3 C 2.434367 1.423059 0.000000 4 C 2.805364 2.442146 1.413492 0.000000 5 C 2.422497 2.807715 2.451858 1.418956 0.000000 6 C 1.415106 2.429125 2.822323 2.430843 1.383338 7 H 4.582746 3.389442 2.180228 2.811971 4.208231 8 H 1.090029 2.149956 3.426570 3.895268 3.401199 9 H 2.150020 1.088416 2.170747 3.424623 3.896119 10 C 3.755521 2.503148 1.450227 2.466878 3.761155 11 C 4.250533 3.750247 2.451593 1.467631 2.524372 12 H 3.415197 3.897161 3.433710 2.170891 1.089514 13 H 2.166252 3.405324 3.910008 3.423466 2.153534 14 H 4.856107 4.601213 3.421846 2.193318 2.726323 15 S 4.756735 3.803694 2.820758 3.164895 4.296841 16 O 6.009065 4.900565 3.930769 4.424378 5.662553 17 O 4.703406 4.059136 2.871182 2.443980 3.447314 18 H 4.922345 4.207065 2.804831 2.203358 3.416100 19 H 4.067641 2.698117 2.172504 3.431377 4.611227 6 7 8 9 10 6 C 0.000000 7 H 4.918004 0.000000 8 H 2.164914 5.516600 0.000000 9 H 3.419725 3.646726 2.486798 0.000000 10 C 4.256540 1.091492 4.641948 2.726267 0.000000 11 C 3.772649 2.693794 5.337799 4.611644 2.773438 12 H 2.150699 4.933566 4.304909 4.985541 4.627663 13 H 1.087866 5.997133 2.476104 4.306750 5.342134 14 H 4.086581 3.753072 5.922870 5.542225 3.856569 15 S 4.968930 2.549123 5.640267 4.137444 2.106794 16 O 6.342551 2.891092 6.845426 5.008391 2.783713 17 O 4.455968 2.904322 5.713051 4.739263 2.728084 18 H 4.608763 2.182272 6.002767 4.925232 2.690105 19 H 4.861641 1.768906 4.770762 2.465899 1.088172 11 12 13 14 15 11 C 0.000000 12 H 2.756454 0.000000 13 H 4.663667 2.491352 0.000000 14 H 1.093948 2.511519 4.796441 0.000000 15 S 2.852401 4.916039 5.948423 3.624914 0.000000 16 O 3.923355 6.270771 7.349557 4.685282 1.443224 17 O 1.640429 3.777347 5.351181 2.129217 1.583191 18 H 1.094420 3.680451 5.546400 1.820118 3.051790 19 H 3.860381 5.558763 5.927301 4.940344 2.650026 16 17 18 19 16 O 0.000000 17 O 2.713390 0.000000 18 H 3.772804 2.150008 0.000000 19 H 2.973182 3.656125 3.730270 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1228756 0.7116334 0.6015726 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0060045217 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= -0.000028 -0.000023 -0.000089 Rot= 1.000000 -0.000001 -0.000010 -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) = -0.411061467181E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.91D-04 Max=3.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=7.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.85D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.99D-08 Max=4.60D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.08D-08 Max=7.86D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.87D-09 Max=1.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002484595 0.002779327 0.000689364 2 6 -0.002310582 0.001320239 0.003640390 3 6 0.001086522 -0.001003537 -0.008421512 4 6 -0.000778560 -0.003488948 -0.008749753 5 6 -0.004270318 0.000081003 0.004268664 6 6 0.000399944 -0.003077767 0.001983727 7 1 0.001072799 -0.001005208 0.000602789 8 1 -0.000141671 -0.000058691 0.000007053 9 1 0.000035405 0.000051742 0.000073516 10 6 -0.020460810 0.008954179 -0.023208146 11 6 -0.035643565 -0.011978038 -0.031138502 12 1 -0.000256656 -0.000058536 0.000158123 13 1 -0.000153820 0.000224112 0.000082825 14 1 -0.001476815 -0.000598428 -0.001653272 15 16 0.026342924 -0.022216524 0.027088236 16 8 0.000320196 0.004599199 0.003650947 17 8 0.033270118 0.024329275 0.032042528 18 1 0.001434751 0.000710283 0.000502908 19 1 -0.000954457 0.000436320 -0.001619886 ------------------------------------------------------------------- Cartesian Forces: Max 0.035643565 RMS 0.012113595 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= -0.0010917155 Current lowest Hessian eigenvalue = 0.0002127084 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007737 at pt 29 Maximum DWI gradient std dev = 0.002569801 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 2.69250 # 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 2.777552 -1.121047 -0.430478 2 6 0 1.599390 -1.543159 0.161813 3 6 0 0.649559 -0.595645 0.624734 4 6 0 0.936696 0.780761 0.491829 5 6 0 2.150517 1.196124 -0.105809 6 6 0 3.059239 0.255946 -0.566296 7 1 0 -1.130341 -0.526696 1.881297 8 1 0 3.497253 -1.849666 -0.803412 9 1 0 1.381744 -2.604895 0.261323 10 6 0 -0.702962 -0.994196 0.990708 11 6 0 -0.195819 1.705180 0.697563 12 1 0 2.354675 2.260072 -0.220334 13 1 0 3.987697 0.567475 -1.040180 14 1 0 -0.028414 2.751006 0.415339 15 16 0 -1.883539 -0.203399 -0.530855 16 8 0 -3.205530 -0.632612 -0.136230 17 8 0 -1.268217 1.266782 -0.401645 18 1 0 -0.744500 1.618435 1.642674 19 1 0 -0.896201 -2.064867 1.045413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384577 0.000000 3 C 2.432668 1.419245 0.000000 4 C 2.802905 2.438991 1.412305 0.000000 5 C 2.422368 2.806961 2.448878 1.415295 0.000000 6 C 1.412057 2.428596 2.819631 2.429043 1.386275 7 H 4.579212 3.382492 2.179851 2.812953 4.204846 8 H 1.089925 2.151161 3.423672 3.892718 3.402527 9 H 2.151435 1.088373 2.169158 3.422553 3.895324 10 C 3.761627 2.507838 1.456740 2.467353 3.760611 11 C 4.254523 3.749867 2.452297 1.476301 2.531765 12 H 3.413935 3.896287 3.431717 2.169378 1.089395 13 H 2.165016 3.406402 3.907423 3.420695 2.154874 14 H 4.856093 4.599334 3.421048 2.195257 2.727085 15 S 4.751623 3.795463 2.811730 3.157242 4.291030 16 O 6.010193 4.899508 3.929649 4.421551 5.659721 17 O 4.697957 4.054185 2.863556 2.428199 3.432237 18 H 4.920119 4.205049 2.807446 2.202853 3.408322 19 H 4.070075 2.698315 2.173697 3.429805 4.608890 6 7 8 9 10 6 C 0.000000 7 H 4.914857 0.000000 8 H 2.163720 5.511129 0.000000 9 H 3.418092 3.640576 2.485842 0.000000 10 C 4.259257 1.092866 4.646774 2.733560 0.000000 11 C 3.780611 2.693664 5.341221 4.610396 2.762201 12 H 2.152353 4.932369 4.305277 4.984626 4.626664 13 H 1.087957 5.993876 2.477734 4.306836 5.344680 14 H 4.089319 3.755877 5.922995 5.540572 3.848715 15 S 4.964203 2.547607 5.633597 4.129988 2.081893 16 O 6.342068 2.896212 6.844973 5.009095 2.768317 17 O 4.446996 2.906440 5.708185 4.738322 2.714808 18 H 4.604818 2.192578 6.000294 4.926008 2.693070 19 H 4.860996 1.766208 4.771468 2.468898 1.089344 11 12 13 14 15 11 C 0.000000 12 H 2.766850 0.000000 13 H 4.670753 2.490742 0.000000 14 H 1.096097 2.514797 4.797446 0.000000 15 S 2.828442 4.911982 5.943490 3.614593 0.000000 16 O 3.901134 6.268219 7.348459 4.674096 1.444857 17 O 1.597025 3.760963 5.340542 2.099404 1.598983 18 H 1.096271 3.672517 5.540389 1.817099 3.056258 19 H 3.850297 5.556564 5.927173 4.933830 2.631448 16 17 18 19 16 O 0.000000 17 O 2.726046 0.000000 18 H 3.779998 2.139434 0.000000 19 H 2.963214 3.651336 3.734494 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1327646 0.7136944 0.6023385 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2776660447 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= -0.000035 -0.000018 -0.000118 Rot= 1.000000 -0.000005 -0.000004 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.472287366201E-01 A.U. after 17 cycles NFock= 16 Conv=0.34D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=8.95D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.19D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.73D-06 Max=7.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.01D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.78D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=4.62D-08 Max=3.91D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.01D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.79D-09 Max=1.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002272810 0.002371469 0.001022023 2 6 -0.002021632 0.000943315 0.003365516 3 6 -0.000230362 -0.001401752 -0.008668629 4 6 -0.001861693 -0.002708704 -0.008953546 5 6 -0.003918756 0.000147794 0.004042613 6 6 0.000298374 -0.002557361 0.002255447 7 1 0.000893896 -0.000939505 0.000337352 8 1 -0.000116798 -0.000053576 0.000039477 9 1 0.000068027 0.000023207 0.000099918 10 6 -0.019179863 0.008419489 -0.022768764 11 6 -0.031631821 -0.010857288 -0.028314439 12 1 -0.000234838 -0.000042863 0.000188309 13 1 -0.000148227 0.000222352 0.000112853 14 1 -0.001245699 -0.000493301 -0.001432985 15 16 0.026972140 -0.022250412 0.027336585 16 8 0.000783351 0.005265506 0.003726059 17 8 0.029049298 0.022835616 0.029061436 18 1 0.001266108 0.000661596 0.000242652 19 1 -0.001014316 0.000414420 -0.001691877 ------------------------------------------------------------------- Cartesian Forces: Max 0.031631821 RMS 0.011356302 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 = 0.000007640 at pt 29 Maximum DWI gradient std dev = 0.002596338 at pt 36 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 2.96174 # 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 2.778784 -1.119800 -0.429782 2 6 0 1.598300 -1.542724 0.163650 3 6 0 0.649084 -0.596502 0.619665 4 6 0 0.935360 0.779351 0.486647 5 6 0 2.148364 1.196222 -0.103574 6 6 0 3.059375 0.254631 -0.564917 7 1 0 -1.125060 -0.532705 1.883119 8 1 0 3.496579 -1.850001 -0.802990 9 1 0 1.382315 -2.604851 0.262126 10 6 0 -0.713552 -0.989595 0.977804 11 6 0 -0.212544 1.699456 0.682338 12 1 0 2.353172 2.259845 -0.218919 13 1 0 3.986743 0.568973 -1.039271 14 1 0 -0.036030 2.747947 0.406393 15 16 0 -1.877680 -0.208176 -0.524976 16 8 0 -3.205081 -0.630185 -0.134602 17 8 0 -1.256853 1.276168 -0.389977 18 1 0 -0.736825 1.622709 1.644245 19 1 0 -0.903242 -2.062167 1.033700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387288 0.000000 3 C 2.431213 1.415732 0.000000 4 C 2.800862 2.436360 1.411602 0.000000 5 C 2.422354 2.806386 2.446380 1.411921 0.000000 6 C 1.409274 2.428175 2.817297 2.427460 1.389019 7 H 4.575390 3.375412 2.178985 2.813708 4.201362 8 H 1.089821 2.152272 3.421028 3.890566 3.403872 9 H 2.152728 1.088329 2.167701 3.420965 3.894705 10 C 3.767581 2.512660 1.462725 2.467654 3.760019 11 C 4.258293 3.749657 2.453111 1.484106 2.538659 12 H 3.412859 3.895603 3.430139 2.167920 1.089286 13 H 2.163931 3.407484 3.905172 3.418132 2.156063 14 H 4.856113 4.597806 3.420556 2.196681 2.727544 15 S 4.745817 3.786511 2.800989 3.148299 4.284735 16 O 6.011113 4.898382 3.927422 4.417690 5.656509 17 O 4.693464 4.050254 2.856373 2.412694 3.418175 18 H 4.917566 4.202968 2.809877 2.201701 3.400159 19 H 4.072732 2.698985 2.174699 3.428403 4.606820 6 7 8 9 10 6 C 0.000000 7 H 4.911443 0.000000 8 H 2.162707 5.505452 0.000000 9 H 3.416602 3.634328 2.484831 0.000000 10 C 4.261815 1.094386 4.651531 2.741151 0.000000 11 C 3.787957 2.693902 5.344384 4.609470 2.751237 12 H 2.153909 4.931024 4.305735 4.983898 4.625560 13 H 1.088042 5.990375 2.479421 4.306953 5.347009 14 H 4.091651 3.758907 5.923096 5.539401 3.841193 15 S 4.958861 2.543753 5.626326 4.122032 2.055276 16 O 6.341252 2.899515 6.844482 5.010080 2.752151 17 O 4.438915 2.907981 5.704265 4.738434 2.701792 18 H 4.600345 2.203088 5.997532 4.926792 2.696075 19 H 4.860603 1.763511 4.772512 2.472570 1.090650 11 12 13 14 15 11 C 0.000000 12 H 2.776544 0.000000 13 H 4.677172 2.490096 0.000000 14 H 1.098469 2.517448 4.797976 0.000000 15 S 2.805236 4.907638 5.938006 3.605245 0.000000 16 O 3.879419 6.265266 7.347022 4.663403 1.446539 17 O 1.555511 3.745552 5.330760 2.071412 1.614599 18 H 1.098192 3.664069 5.533870 1.813712 3.059283 19 H 3.840616 5.554554 5.927230 4.927754 2.610801 16 17 18 19 16 O 0.000000 17 O 2.737698 0.000000 18 H 3.785778 2.128046 0.000000 19 H 2.951942 3.646420 3.738820 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1428434 0.7158852 0.6031288 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5625198512 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= -0.000043 -0.000013 -0.000144 Rot= 1.000000 -0.000011 0.000002 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527451322527E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.97D-05 Max=6.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.76D-06 Max=7.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.67D-07 Max=4.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.68D-07 Max=1.86D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.23D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.40D-09 Max=7.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001965244 0.001902844 0.001396064 2 6 -0.001706398 0.000536797 0.002957485 3 6 -0.001514693 -0.001600890 -0.008817122 4 6 -0.002801389 -0.002084509 -0.008919007 5 6 -0.003479610 0.000179943 0.003655784 6 6 0.000174246 -0.001942598 0.002509926 7 1 0.000685992 -0.000858546 0.000077665 8 1 -0.000080727 -0.000042226 0.000085574 9 1 0.000096904 -0.000004909 0.000134242 10 6 -0.017325272 0.007505864 -0.021650695 11 6 -0.025711006 -0.008756823 -0.023646369 12 1 -0.000204626 -0.000027194 0.000225031 13 1 -0.000132272 0.000211334 0.000153939 14 1 -0.000946468 -0.000350648 -0.001157283 15 16 0.026860315 -0.021700960 0.026679284 16 8 0.001310823 0.005930450 0.003766249 17 8 0.022779832 0.020154056 0.024205625 18 1 0.001055009 0.000582272 0.000042544 19 1 -0.001025903 0.000365746 -0.001698935 ------------------------------------------------------------------- Cartesian Forces: Max 0.026860315 RMS 0.010112591 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 = 0.000007340 at pt 29 Maximum DWI gradient std dev = 0.002959809 at pt 36 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 3.23090 # 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 2.779999 -1.118660 -0.428695 2 6 0 1.597230 -1.542491 0.165493 3 6 0 0.647685 -0.597588 0.613620 4 6 0 0.933219 0.778066 0.480654 5 6 0 2.146157 1.196345 -0.101257 6 6 0 3.059448 0.253516 -0.563127 7 1 0 -1.120568 -0.539106 1.883288 8 1 0 3.496124 -1.850278 -0.802047 9 1 0 1.383193 -2.605018 0.263379 10 6 0 -0.724585 -0.984929 0.963601 11 6 0 -0.227699 1.694442 0.668113 12 1 0 2.351678 2.259699 -0.216928 13 1 0 3.985799 0.570609 -1.037817 14 1 0 -0.042380 2.745597 0.398269 15 16 0 -1.870908 -0.213597 -0.518350 16 8 0 -3.204275 -0.626988 -0.132663 17 8 0 -1.247102 1.285605 -0.379111 18 1 0 -0.729523 1.627034 1.644725 19 1 0 -0.911385 -2.059485 1.020135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389832 0.000000 3 C 2.429959 1.412549 0.000000 4 C 2.799122 2.434178 1.411253 0.000000 5 C 2.422441 2.806011 2.444313 1.408828 0.000000 6 C 1.406781 2.427882 2.815264 2.426002 1.391529 7 H 4.571168 3.368090 2.177659 2.814314 4.197821 8 H 1.089721 2.153292 3.418618 3.888702 3.405207 9 H 2.153902 1.088282 2.166429 3.419787 3.894282 10 C 3.773391 2.517673 1.468212 2.467732 3.759393 11 C 4.261781 3.749764 2.454113 1.490844 2.544645 12 H 3.411981 3.895136 3.428920 2.166538 1.089192 13 H 2.163010 3.408578 3.903195 3.415705 2.157076 14 H 4.856148 4.596760 3.420446 2.197671 2.727526 15 S 4.739000 3.776451 2.787852 3.137600 4.277700 16 O 6.011731 4.897090 3.923697 4.412390 5.652667 17 O 4.690469 4.047832 2.849939 2.398039 3.405786 18 H 4.914738 4.200928 2.812263 2.200117 3.391677 19 H 4.075607 2.700156 2.175567 3.427141 4.605052 6 7 8 9 10 6 C 0.000000 7 H 4.907722 0.000000 8 H 2.161879 5.499459 0.000000 9 H 3.415284 3.627798 2.483796 0.000000 10 C 4.264218 1.096077 4.656257 2.749132 0.000000 11 C 3.794411 2.694922 5.347268 4.609137 2.741029 12 H 2.155356 4.929576 4.306279 4.983385 4.624355 13 H 1.088120 5.986594 2.481142 4.307119 5.349121 14 H 4.093420 3.762585 5.923161 5.538911 3.834296 15 S 4.952637 2.537091 5.618207 4.113292 2.026126 16 O 6.339938 2.900623 6.843965 5.011418 2.734735 17 O 4.432318 2.909301 5.701828 4.740063 2.689094 18 H 4.595374 2.214045 5.994538 4.927672 2.699316 19 H 4.860474 1.760778 4.773914 2.476969 1.092135 11 12 13 14 15 11 C 0.000000 12 H 2.784959 0.000000 13 H 4.682602 2.489425 0.000000 14 H 1.100947 2.519142 4.797827 0.000000 15 S 2.783603 4.902885 5.931766 3.597296 0.000000 16 O 3.858793 6.261683 7.345114 4.653364 1.448279 17 O 1.517567 3.731807 5.322440 2.046278 1.629763 18 H 1.100064 3.655108 5.526873 1.810248 3.060976 19 H 3.831881 5.552770 5.927476 4.922468 2.587454 16 17 18 19 16 O 0.000000 17 O 2.747594 0.000000 18 H 3.790003 2.116689 0.000000 19 H 2.939104 3.641458 3.743475 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1531170 0.7182528 0.6039532 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8580262679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= -0.000047 -0.000007 -0.000163 Rot= 1.000000 -0.000020 0.000011 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.574258681394E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=8.27D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.78D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.69D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.96D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.59D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.87D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.73D-09 Max=7.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001587748 0.001416404 0.001797281 2 6 -0.001409362 0.000137627 0.002427009 3 6 -0.002642142 -0.001612195 -0.008867660 4 6 -0.003473483 -0.001634776 -0.008613780 5 6 -0.002970241 0.000171906 0.003120540 6 6 0.000047113 -0.001299542 0.002727039 7 1 0.000472439 -0.000774983 -0.000146531 8 1 -0.000033617 -0.000025238 0.000148051 9 1 0.000117599 -0.000029830 0.000173837 10 6 -0.014922522 0.006186401 -0.019765559 11 6 -0.018414488 -0.005825097 -0.017536213 12 1 -0.000166412 -0.000012886 0.000266455 13 1 -0.000103913 0.000189715 0.000206307 14 1 -0.000606390 -0.000185496 -0.000846114 15 16 0.025850679 -0.020582521 0.024897747 16 8 0.001849345 0.006557958 0.003803638 17 8 0.014962644 0.016553082 0.017903491 18 1 0.000828069 0.000484506 -0.000069325 19 1 -0.000973066 0.000284966 -0.001626211 ------------------------------------------------------------------- Cartesian Forces: Max 0.025850679 RMS 0.008533344 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 = 0.000006464 at pt 29 Maximum DWI gradient std dev = 0.003689093 at pt 36 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26895 NET REACTION COORDINATE UP TO THIS POINT = 3.49985 # 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 2.781183 -1.117642 -0.426985 2 6 0 1.596123 -1.542524 0.167293 3 6 0 0.645082 -0.598893 0.606065 4 6 0 0.930103 0.776788 0.473545 5 6 0 2.143857 1.196477 -0.098874 6 6 0 3.059441 0.252655 -0.560727 7 1 0 -1.117028 -0.546299 1.881574 8 1 0 3.496088 -1.850430 -0.800129 9 1 0 1.384437 -2.605454 0.265351 10 6 0 -0.736116 -0.980402 0.947791 11 6 0 -0.240222 1.690866 0.655827 12 1 0 2.350236 2.259648 -0.214012 13 1 0 3.984981 0.572375 -1.035404 14 1 0 -0.046855 2.744355 0.391307 15 16 0 -1.862918 -0.219930 -0.510840 16 8 0 -3.202940 -0.622608 -0.130200 17 8 0 -1.240130 1.294946 -0.369753 18 1 0 -0.722572 1.631444 1.644518 19 1 0 -0.920630 -2.057092 1.004354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392141 0.000000 3 C 2.428831 1.409766 0.000000 4 C 2.797555 2.432402 1.411133 0.000000 5 C 2.422599 2.805884 2.442666 1.406058 0.000000 6 C 1.404646 2.427753 2.813480 2.424564 1.393700 7 H 4.566390 3.360418 2.175941 2.814934 4.194378 8 H 1.089635 2.154200 3.416426 3.887004 3.406454 9 H 2.154950 1.088231 2.165415 3.418966 3.894105 10 C 3.778919 2.522795 1.473103 2.467572 3.758797 11 C 4.264866 3.750418 2.455450 1.496137 2.549083 12 H 3.411328 3.894944 3.428021 2.165267 1.089120 13 H 2.162282 3.409681 3.901438 3.413355 2.157853 14 H 4.856173 4.596399 3.420848 2.198301 2.726797 15 S 4.730813 3.764849 2.771489 3.124649 4.269681 16 O 6.011893 4.895482 3.917897 4.405095 5.647857 17 O 4.689862 4.047713 2.844797 2.385278 3.396239 18 H 4.911710 4.199120 2.814829 2.198397 3.383050 19 H 4.078568 2.701758 2.176334 3.426054 4.603683 6 7 8 9 10 6 C 0.000000 7 H 4.903677 0.000000 8 H 2.161236 5.493007 0.000000 9 H 3.414210 3.620722 2.482816 0.000000 10 C 4.266416 1.097949 4.660871 2.757402 0.000000 11 C 3.799504 2.697434 5.349822 4.609811 2.732550 12 H 2.156665 4.928157 4.306884 4.983149 4.623124 13 H 1.088193 5.982532 2.482812 4.307365 5.350975 14 H 4.094387 3.767568 5.923176 5.539397 3.828651 15 S 4.945245 2.527156 5.609025 4.103476 1.993892 16 O 6.337890 2.898980 6.843488 5.013199 2.715750 17 O 4.428222 2.910981 5.701787 4.743926 2.677155 18 H 4.589966 2.225838 5.991397 4.928782 2.703211 19 H 4.860594 1.758005 4.775591 2.481968 1.093849 11 12 13 14 15 11 C 0.000000 12 H 2.791165 0.000000 13 H 4.686537 2.488768 0.000000 14 H 1.103268 2.519404 4.796739 0.000000 15 S 2.765031 4.897661 5.924597 3.591510 0.000000 16 O 3.840273 6.257170 7.342587 4.644274 1.450067 17 O 1.486063 3.720972 5.316671 2.025810 1.643965 18 H 1.101682 3.645672 5.519481 1.807125 3.061625 19 H 3.825129 5.551326 5.927878 4.918658 2.561032 16 17 18 19 16 O 0.000000 17 O 2.754454 0.000000 18 H 3.792439 2.106748 0.000000 19 H 2.924704 3.636813 3.748911 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1633773 0.7208330 0.6048102 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1541978531 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= -0.000041 -0.000004 -0.000166 Rot= 1.000000 -0.000035 0.000023 0.000001 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) = -0.611681366170E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=8.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=5.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.50D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.57D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.11D-09 Max=6.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001184276 0.000958104 0.002196006 2 6 -0.001175999 -0.000210657 0.001784605 3 6 -0.003451583 -0.001466983 -0.008771587 4 6 -0.003787415 -0.001319465 -0.008003481 5 6 -0.002413574 0.000127289 0.002462301 6 6 -0.000049121 -0.000714195 0.002876057 7 1 0.000283379 -0.000700549 -0.000299979 8 1 0.000023353 -0.000005180 0.000228667 9 1 0.000124744 -0.000048336 0.000211132 10 6 -0.011978771 0.004429227 -0.016979145 11 6 -0.010954009 -0.002587788 -0.011067125 12 1 -0.000121133 -0.000001594 0.000305934 13 1 -0.000061018 0.000156141 0.000268322 14 1 -0.000278588 -0.000028993 -0.000539576 15 16 0.023745056 -0.018829117 0.021723639 16 8 0.002318287 0.007090064 0.003867848 17 8 0.006817277 0.012599713 0.011286588 18 1 0.000614042 0.000384934 -0.000092079 19 1 -0.000839205 0.000167384 -0.001458126 ------------------------------------------------------------------- Cartesian Forces: Max 0.023745056 RMS 0.006885536 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 = 0.000004928 at pt 33 Maximum DWI gradient std dev = 0.004424283 at pt 36 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26850 NET REACTION COORDINATE UP TO THIS POINT = 3.76834 # 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 2.782296 -1.116792 -0.424355 2 6 0 1.594899 -1.542906 0.168864 3 6 0 0.641069 -0.600364 0.596513 4 6 0 0.925920 0.775454 0.465164 5 6 0 2.141496 1.196588 -0.096553 6 6 0 3.059368 0.252105 -0.557501 7 1 0 -1.114536 -0.554757 1.878023 8 1 0 3.496833 -1.850370 -0.796472 9 1 0 1.386027 -2.606211 0.268299 10 6 0 -0.747574 -0.976694 0.930866 11 6 0 -0.248925 1.689570 0.646531 12 1 0 2.348989 2.259701 -0.209805 13 1 0 3.984576 0.574149 -1.031418 14 1 0 -0.048822 2.744628 0.385924 15 16 0 -1.853670 -0.227271 -0.502727 16 8 0 -3.200892 -0.616550 -0.126931 17 8 0 -1.237363 1.303907 -0.362660 18 1 0 -0.716000 1.635967 1.644115 19 1 0 -0.930264 -2.055681 0.986750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394056 0.000000 3 C 2.427699 1.407502 0.000000 4 C 2.796064 2.431074 1.411122 0.000000 5 C 2.422768 2.806072 2.441446 1.403747 0.000000 6 C 1.402988 2.427825 2.811871 2.423085 1.395353 7 H 4.560935 3.352418 2.174052 2.815865 4.191409 8 H 1.089573 2.154938 3.414426 3.885392 3.407458 9 H 2.155853 1.088178 2.164742 3.418495 3.894243 10 C 3.783680 2.527534 1.477074 2.467282 3.758387 11 C 4.267408 3.751900 2.457313 1.499587 2.551337 12 H 3.410937 3.895107 3.427406 2.164186 1.089077 13 H 2.161778 3.410741 3.899830 3.411109 2.158320 14 H 4.856165 4.596942 3.421880 2.198646 2.725198 15 S 4.721183 3.751607 2.751590 3.109403 4.260716 16 O 6.011426 4.893388 3.909514 4.395319 5.641764 17 O 4.692681 4.050750 2.841614 2.375784 3.391021 18 H 4.908597 4.197840 2.817851 2.196886 3.374650 19 H 4.081155 2.703392 2.176998 3.425317 4.602881 6 7 8 9 10 6 C 0.000000 7 H 4.899416 0.000000 8 H 2.160759 5.486006 0.000000 9 H 3.413500 3.612824 2.482042 0.000000 10 C 4.268254 1.099909 4.664976 2.765244 0.000000 11 C 3.802736 2.702380 5.352021 4.611926 2.727354 12 H 2.157770 4.927089 4.307482 4.983269 4.622130 13 H 1.088265 5.978313 2.484227 4.307715 5.352468 14 H 4.094333 3.774658 5.923152 5.541128 3.825369 15 S 4.936673 2.514267 5.598983 4.092612 1.959661 16 O 6.334888 2.894226 6.843253 5.015455 2.695813 17 O 4.427883 2.913825 5.705284 4.750716 2.667254 18 H 4.584277 2.238932 5.988236 4.930260 2.708453 19 H 4.860838 1.755306 4.777156 2.486857 1.095770 11 12 13 14 15 11 C 0.000000 12 H 2.794194 0.000000 13 H 4.688519 2.488228 0.000000 14 H 1.105036 2.517845 4.794595 0.000000 15 S 2.751414 4.892154 5.916663 3.588782 0.000000 16 O 3.824989 6.251469 7.339402 4.636387 1.451816 17 O 1.464313 3.714678 5.314926 2.012135 1.656489 18 H 1.102817 3.635963 5.511928 1.804799 3.061842 19 H 3.821895 5.550475 5.928293 4.917408 2.532648 16 17 18 19 16 O 0.000000 17 O 2.756659 0.000000 18 H 3.792773 2.099817 0.000000 19 H 2.909835 3.633462 3.755836 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1729697 0.7235873 0.6056646 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4288295872 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= -0.000014 -0.000009 -0.000133 Rot= 1.000000 -0.000053 0.000039 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) = -0.640542712896E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.49D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.34D-06 Max=8.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.84D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.14D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.42D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.33D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.58D-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 0.000841120 0.000578429 0.002527482 2 6 -0.001035387 -0.000457146 0.001069254 3 6 -0.003738913 -0.001222384 -0.008410603 4 6 -0.003729368 -0.001054387 -0.007127100 5 6 -0.001874742 0.000066391 0.001758103 6 6 -0.000067278 -0.000294090 0.002926400 7 1 0.000156584 -0.000642779 -0.000345628 8 1 0.000084776 0.000012142 0.000321356 9 1 0.000113586 -0.000056966 0.000229784 10 6 -0.008643957 0.002312874 -0.013316969 11 6 -0.005201421 0.000012668 -0.005986236 12 1 -0.000073913 0.000004284 0.000328204 13 1 -0.000005436 0.000112643 0.000333218 14 1 -0.000041596 0.000077499 -0.000304958 15 16 0.020488095 -0.016372610 0.017123632 16 8 0.002607079 0.007446700 0.003963591 17 8 0.000302233 0.009152269 0.006170647 18 1 0.000442419 0.000303890 -0.000063859 19 1 -0.000623881 0.000020573 -0.001196318 ------------------------------------------------------------------- Cartesian Forces: Max 0.020488095 RMS 0.005431501 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 = 0.000002999 at pt 33 Maximum DWI gradient std dev = 0.004158464 at pt 35 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26809 NET REACTION COORDINATE UP TO THIS POINT = 4.03644 # 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 2.783364 -1.116162 -0.420574 2 6 0 1.593479 -1.543672 0.169863 3 6 0 0.635888 -0.601899 0.584948 4 6 0 0.920784 0.774115 0.455656 5 6 0 2.139141 1.196654 -0.094520 6 6 0 3.059328 0.251832 -0.553320 7 1 0 -1.112680 -0.564923 1.873506 8 1 0 3.498817 -1.850071 -0.790188 9 1 0 1.387747 -2.607271 0.272123 10 6 0 -0.757608 -0.974991 0.914557 11 6 0 -0.253896 1.690704 0.640139 12 1 0 2.348125 2.259829 -0.204270 13 1 0 3.985034 0.575680 -1.025195 14 1 0 -0.048474 2.746381 0.381881 15 16 0 -1.843671 -0.235295 -0.494949 16 8 0 -3.198078 -0.608439 -0.122595 17 8 0 -1.239320 1.312336 -0.357649 18 1 0 -0.709760 1.640699 1.643787 19 1 0 -0.938583 -2.056331 0.968952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395424 0.000000 3 C 2.426354 1.405778 0.000000 4 C 2.794661 2.430295 1.411134 0.000000 5 C 2.422901 2.806606 2.440542 1.402008 0.000000 6 C 1.401851 2.428074 2.810262 2.421607 1.396399 7 H 4.554758 3.344196 2.172381 2.817498 4.189346 8 H 1.089546 2.155433 3.412521 3.883907 3.408109 9 H 2.156613 1.088129 2.164409 3.418407 3.894723 10 C 3.786949 2.530924 1.479753 2.467177 3.758382 11 C 4.269491 3.754350 2.459836 1.501347 2.551556 12 H 3.410796 3.895650 3.426968 2.163365 1.089064 13 H 2.161459 3.411650 3.898209 3.409094 2.158491 14 H 4.856179 4.598426 3.423532 2.198804 2.722916 15 S 4.710723 3.737355 2.729247 3.092696 4.251307 16 O 6.010343 4.890727 3.898712 4.383019 5.634275 17 O 4.699313 4.057068 2.840632 2.370062 3.390667 18 H 4.905485 4.197331 2.821553 2.195746 3.366768 19 H 4.082596 2.704200 2.177565 3.425222 4.602746 6 7 8 9 10 6 C 0.000000 7 H 4.895122 0.000000 8 H 2.160383 5.478392 0.000000 9 H 3.413211 3.603852 2.481627 0.000000 10 C 4.269515 1.101733 4.667877 2.771210 0.000000 11 C 3.804228 2.710453 5.354043 4.615519 2.726713 12 H 2.158633 4.926819 4.307978 4.983767 4.621841 13 H 1.088336 5.974122 2.485136 4.308144 5.353491 14 H 4.093386 3.784470 5.923208 5.544039 3.825602 15 S 4.927484 2.500516 5.588994 4.081266 1.927016 16 O 6.330934 2.887074 6.843664 5.018060 2.676927 17 O 4.431854 2.918594 5.712955 4.760400 2.661281 18 H 4.578456 2.253860 5.985135 4.932165 2.715862 19 H 4.860887 1.752948 4.777828 2.490164 1.097728 11 12 13 14 15 11 C 0.000000 12 H 2.794180 0.000000 13 H 4.688832 2.487920 0.000000 14 H 1.106052 2.514755 4.791763 0.000000 15 S 2.743224 4.886848 5.908692 3.589144 0.000000 16 O 3.812614 6.244517 7.335798 4.629181 1.453376 17 O 1.452516 3.713627 5.318097 2.005369 1.667109 18 H 1.103459 3.626196 5.504437 1.803396 3.062564 19 H 3.823243 5.550507 5.928415 4.919653 2.505666 16 17 18 19 16 O 0.000000 17 O 2.753427 0.000000 18 H 3.790838 2.096187 0.000000 19 H 2.897099 3.632936 3.765076 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1810380 0.7263790 0.6064502 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6586088223 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000043 -0.000033 -0.000059 Rot= 1.000000 -0.000065 0.000055 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) = -0.662774296968E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.46D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.14D-03 Max=7.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=3.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=5.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.13D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.78D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.96D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.35D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.15D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.18D-09 Max=6.72D-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 0.000665399 0.000301184 0.002707451 2 6 -0.000944458 -0.000577386 0.000362918 3 6 -0.003411008 -0.000961239 -0.007644381 4 6 -0.003403138 -0.000781079 -0.006151174 5 6 -0.001446362 0.000017040 0.001121152 6 6 0.000019818 -0.000093031 0.002885316 7 1 0.000112251 -0.000597550 -0.000285219 8 1 0.000140348 0.000021090 0.000405397 9 1 0.000085658 -0.000055149 0.000210247 10 6 -0.005353139 0.000174910 -0.009272824 11 6 -0.002199584 0.001307866 -0.003285646 12 1 -0.000036028 0.000003203 0.000314796 13 1 0.000052333 0.000068695 0.000389813 14 1 0.000059394 0.000117706 -0.000192237 15 16 0.016453033 -0.013353359 0.011754982 16 8 0.002637790 0.007573002 0.004033970 17 8 -0.003392614 0.006705186 0.003570906 18 1 0.000327944 0.000250985 -0.000039852 19 1 -0.000367639 -0.000122074 -0.000885616 ------------------------------------------------------------------- Cartesian Forces: Max 0.016453033 RMS 0.004215783 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 = 0.000001737 at pt 33 Maximum DWI gradient std dev = 0.003465155 at pt 36 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26820 NET REACTION COORDINATE UP TO THIS POINT = 4.30464 # 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 2.784625 -1.115777 -0.415560 2 6 0 1.591867 -1.544792 0.169923 3 6 0 0.630258 -0.603442 0.571909 4 6 0 0.914903 0.772887 0.445176 5 6 0 2.136768 1.196670 -0.092969 6 6 0 3.059531 0.251690 -0.548061 7 1 0 -1.110433 -0.577144 1.869415 8 1 0 3.502485 -1.849617 -0.780630 9 1 0 1.389259 -2.608561 0.276106 10 6 0 -0.764886 -0.976369 0.900781 11 6 0 -0.256804 1.693434 0.635156 12 1 0 2.347650 2.259956 -0.197933 13 1 0 3.986811 0.576805 -1.016126 14 1 0 -0.047071 2.749021 0.377889 15 16 0 -1.833672 -0.243441 -0.488596 16 8 0 -3.194613 -0.597988 -0.116987 17 8 0 -1.245301 1.320360 -0.353427 18 1 0 -0.703590 1.645843 1.643400 19 1 0 -0.943803 -2.059921 0.952801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396250 0.000000 3 C 2.424640 1.404430 0.000000 4 C 2.793524 2.430160 1.411158 0.000000 5 C 2.423055 2.807427 2.439680 1.400766 0.000000 6 C 1.401106 2.428350 2.808371 2.420246 1.396992 7 H 4.547825 3.335722 2.171225 2.820111 4.188279 8 H 1.089550 2.155674 3.410572 3.882744 3.408507 9 H 2.157278 1.088085 2.164274 3.418740 3.895480 10 C 3.788300 2.532103 1.481101 2.467624 3.758888 11 C 4.271529 3.757676 2.463030 1.502131 2.550711 12 H 3.410848 3.896490 3.426535 2.162805 1.089066 13 H 2.161196 3.412279 3.896317 3.407414 2.158497 14 H 4.856411 4.600674 3.425701 2.198870 2.720415 15 S 4.700529 3.723101 2.706516 3.075634 4.242032 16 O 6.009037 4.887652 3.886418 4.368461 5.625389 17 O 4.709451 4.066020 2.841652 2.367272 3.394338 18 H 4.902398 4.197667 2.826045 2.194838 3.359221 19 H 4.082277 2.703308 2.178090 3.425970 4.603144 6 7 8 9 10 6 C 0.000000 7 H 4.890782 0.000000 8 H 2.160043 5.470003 0.000000 9 H 3.413223 3.593570 2.481614 0.000000 10 C 4.270063 1.103192 4.669064 2.773916 0.000000 11 C 3.804826 2.721691 5.356296 4.620129 2.730669 12 H 2.159281 4.927616 4.308337 4.984544 4.622646 13 H 1.088409 5.969912 2.485468 4.308561 5.354018 14 H 4.092068 3.797204 5.923595 5.547710 3.829779 15 S 4.918549 2.488905 5.580292 4.070116 1.899963 16 O 6.326301 2.879241 6.845298 5.020837 2.661315 17 O 4.439765 2.925703 5.724747 4.772174 2.660603 18 H 4.572444 2.271184 5.982075 4.934517 2.726030 19 H 4.860330 1.751163 4.776870 2.490401 1.099455 11 12 13 14 15 11 C 0.000000 12 H 2.792519 0.000000 13 H 4.688482 2.487828 0.000000 14 H 1.106543 2.511065 4.788947 0.000000 15 S 2.738762 4.882104 5.901620 3.591318 0.000000 16 O 3.800929 6.236271 7.332219 4.621081 1.454633 17 O 1.446931 3.717030 5.326072 2.002910 1.676283 18 H 1.103829 3.616311 5.496889 1.802647 3.064619 19 H 3.828908 5.551503 5.927896 4.925502 2.483766 16 17 18 19 16 O 0.000000 17 O 2.745138 0.000000 18 H 3.786679 2.094447 0.000000 19 H 2.889263 3.636404 3.777210 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1872318 0.7290481 0.6071018 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8355564392 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000126 -0.000079 0.000036 Rot= 1.000000 -0.000063 0.000070 -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) = -0.680046855603E-01 A.U. after 16 cycles NFock= 15 Conv=0.10D-07 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.43D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.13D-03 Max=7.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=5.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.95D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=4.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.30D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.02D-08 Max=2.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.87D-09 Max=6.43D-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 0.000702462 0.000107787 0.002693576 2 6 -0.000791753 -0.000597351 -0.000242891 3 6 -0.002637987 -0.000758484 -0.006452153 4 6 -0.002947928 -0.000532625 -0.005231827 5 6 -0.001156523 -0.000015981 0.000601150 6 6 0.000194769 -0.000045219 0.002799494 7 1 0.000123661 -0.000548605 -0.000180744 8 1 0.000181303 0.000023246 0.000454266 9 1 0.000051671 -0.000047807 0.000147231 10 6 -0.002643303 -0.001487779 -0.005684411 11 6 -0.001183723 0.001511910 -0.002293479 12 1 -0.000018008 -0.000002571 0.000259343 13 1 0.000099343 0.000036737 0.000429601 14 1 0.000057953 0.000108678 -0.000178207 15 16 0.012326018 -0.010188843 0.006804402 16 8 0.002424261 0.007465407 0.003982226 17 8 -0.004902481 0.004975996 0.002728521 18 1 0.000258038 0.000214181 -0.000038501 19 1 -0.000137776 -0.000218674 -0.000597598 ------------------------------------------------------------------- Cartesian Forces: Max 0.012326018 RMS 0.003221539 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 = 0.000001001 at pt 33 Maximum DWI gradient std dev = 0.003492649 at pt 36 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26825 NET REACTION COORDINATE UP TO THIS POINT = 4.57289 # 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 2.786524 -1.115652 -0.409452 2 6 0 1.590326 -1.546191 0.168797 3 6 0 0.625116 -0.605036 0.558508 4 6 0 0.908567 0.771807 0.433936 5 6 0 2.134315 1.196621 -0.092090 6 6 0 3.060266 0.251552 -0.541619 7 1 0 -1.106990 -0.591177 1.866630 8 1 0 3.508128 -1.849097 -0.767930 9 1 0 1.390330 -2.610011 0.278972 10 6 0 -0.768794 -0.981036 0.890517 11 6 0 -0.259246 1.696625 0.630210 12 1 0 2.347247 2.259996 -0.191938 13 1 0 3.990218 0.577616 -1.003869 14 1 0 -0.046030 2.751722 0.372542 15 16 0 -1.824428 -0.251106 -0.484325 16 8 0 -3.190800 -0.585148 -0.110125 17 8 0 -1.254407 1.327833 -0.348884 18 1 0 -0.697301 1.651356 1.642700 19 1 0 -0.945100 -2.066455 0.939356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396648 0.000000 3 C 2.422676 1.403309 0.000000 4 C 2.792942 2.430681 1.411227 0.000000 5 C 2.423365 2.808380 2.438633 1.399867 0.000000 6 C 1.400590 2.428435 2.806062 2.419129 1.397361 7 H 4.540382 3.327191 2.170614 2.823616 4.187943 8 H 1.089569 2.155731 3.408649 3.882182 3.408888 9 H 2.157868 1.088049 2.164167 3.419474 3.896363 10 C 3.787919 2.530954 1.481415 2.468697 3.759754 11 C 4.273934 3.761605 2.466755 1.502531 2.549678 12 H 3.411052 3.897450 3.425977 2.162458 1.089072 13 H 2.160872 3.412504 3.894047 3.406107 2.158445 14 H 4.857104 4.603393 3.428243 2.198884 2.718112 15 S 4.691899 3.710034 2.685708 3.059218 4.233368 16 O 6.008280 4.884728 3.874104 4.352257 5.615325 17 O 4.722648 4.076826 2.844635 2.366523 3.400970 18 H 4.899459 4.198801 2.831177 2.193976 3.351765 19 H 4.080235 2.700522 2.178615 3.427428 4.603731 6 7 8 9 10 6 C 0.000000 7 H 4.886296 0.000000 8 H 2.159751 5.461006 0.000000 9 H 3.413298 3.582311 2.481948 0.000000 10 C 4.269894 1.104157 4.668623 2.772970 0.000000 11 C 3.805336 2.735223 5.359109 4.625103 2.738114 12 H 2.159750 4.929366 4.308603 4.985420 4.624469 13 H 1.088486 5.965515 2.485360 4.308836 5.354091 14 H 4.090919 3.812206 5.924547 5.551583 3.837209 15 S 4.910823 2.481402 5.574061 4.059768 1.880784 16 O 6.321558 2.872257 6.848790 5.023765 2.650306 17 O 4.451060 2.934763 5.740229 4.784919 2.665110 18 H 4.566182 2.290621 5.979126 4.937328 2.738682 19 H 4.858951 1.749997 4.774234 2.487125 1.100728 11 12 13 14 15 11 C 0.000000 12 H 2.790541 0.000000 13 H 4.688320 2.487768 0.000000 14 H 1.106835 2.507631 4.786706 0.000000 15 S 2.735990 4.877909 5.896339 3.593591 0.000000 16 O 3.787954 6.226677 7.329245 4.610558 1.455536 17 O 1.443946 3.723637 5.338345 2.002022 1.684137 18 H 1.104118 3.606330 5.489088 1.802293 3.068226 19 H 3.837543 5.553157 5.926601 4.934008 2.468922 16 17 18 19 16 O 0.000000 17 O 2.732420 0.000000 18 H 3.780460 2.093189 0.000000 19 H 2.887707 3.643683 3.791861 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1918776 0.7313930 0.6075481 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9607332113 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000212 -0.000132 0.000110 Rot= 1.000000 -0.000050 0.000080 -0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.693687590331E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.59D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.32D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.71D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.66D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.26D-07 Max=9.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.93D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.62D-09 Max=6.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000897594 -0.000013895 0.002517000 2 6 -0.000513150 -0.000561048 -0.000665568 3 6 -0.001750533 -0.000648041 -0.005050171 4 6 -0.002452374 -0.000381579 -0.004410375 5 6 -0.000962353 -0.000049858 0.000185395 6 6 0.000419278 -0.000039208 0.002698821 7 1 0.000140314 -0.000481169 -0.000098249 8 1 0.000203988 0.000025148 0.000454590 9 1 0.000026790 -0.000042077 0.000059936 10 6 -0.000868405 -0.002328526 -0.003236335 11 6 -0.000967393 0.001189577 -0.001981932 12 1 -0.000021526 -0.000007963 0.000174167 13 1 0.000129059 0.000022841 0.000449082 14 1 0.000017673 0.000074831 -0.000199543 15 16 0.008740759 -0.007405789 0.003282756 16 8 0.002035229 0.007135188 0.003758345 17 8 -0.005300702 0.003584273 0.002499323 18 1 0.000212017 0.000177444 -0.000048332 19 1 0.000013736 -0.000250151 -0.000388911 ------------------------------------------------------------------- Cartesian Forces: Max 0.008740759 RMS 0.002490724 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 = 0.000000439 at pt 33 Maximum DWI gradient std dev = 0.003271468 at pt 36 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26828 NET REACTION COORDINATE UP TO THIS POINT = 4.84117 # 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 2.789504 -1.115730 -0.402598 2 6 0 1.589341 -1.547765 0.166543 3 6 0 0.621170 -0.606801 0.545954 4 6 0 0.902197 0.770747 0.422368 5 6 0 2.131786 1.196462 -0.092058 6 6 0 3.061832 0.251432 -0.534034 7 1 0 -1.102443 -0.605972 1.864915 8 1 0 3.515715 -1.848485 -0.753139 9 1 0 1.391098 -2.611594 0.279570 10 6 0 -0.769800 -0.988007 0.883211 11 6 0 -0.261919 1.699370 0.624757 12 1 0 2.346370 2.259903 -0.187648 13 1 0 3.995312 0.578445 -0.988629 14 1 0 -0.046112 2.753769 0.365304 15 16 0 -1.816517 -0.257874 -0.481988 16 8 0 -3.187111 -0.570331 -0.102338 17 8 0 -1.265783 1.334286 -0.343711 18 1 0 -0.690931 1.656799 1.641540 19 1 0 -0.943132 -2.074862 0.928396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396770 0.000000 3 C 2.420833 1.402398 0.000000 4 C 2.793080 2.431689 1.411343 0.000000 5 C 2.423893 2.809253 2.437371 1.399199 0.000000 6 C 1.400203 2.428198 2.803528 2.418350 1.397644 7 H 4.533069 3.319208 2.170368 2.827521 4.187929 8 H 1.089583 2.155729 3.407025 3.882354 3.409397 9 H 2.158356 1.088029 2.164012 3.420475 3.897181 10 C 3.786589 2.528336 1.481167 2.470054 3.760619 11 C 4.276848 3.765768 2.470724 1.502820 2.548836 12 H 3.411373 3.898317 3.425270 2.162253 1.089077 13 H 2.160471 3.412315 3.891605 3.405181 2.158359 14 H 4.858334 4.606235 3.430937 2.198845 2.716178 15 S 4.685899 3.699226 2.668469 3.044228 4.225664 16 O 6.008955 4.882844 3.863239 4.335463 5.604670 17 O 4.738291 4.088803 2.849546 2.367401 3.409663 18 H 4.896820 4.200534 2.836512 2.193063 3.344399 19 H 4.077260 2.696603 2.179106 3.429110 4.604130 6 7 8 9 10 6 C 0.000000 7 H 4.881729 0.000000 8 H 2.159553 5.452103 0.000000 9 H 3.413242 3.571216 2.482503 0.000000 10 C 4.269214 1.104692 4.667302 2.769458 0.000000 11 C 3.806132 2.749377 5.362499 4.629906 2.747132 12 H 2.160052 4.931588 4.308828 4.986213 4.626680 13 H 1.088568 5.960928 2.485047 4.308899 5.353863 14 H 4.090209 3.827862 5.926067 5.555182 3.846146 15 S 4.905139 2.477706 5.571020 4.050773 1.868817 16 O 6.317510 2.866565 6.854568 5.027187 2.643700 17 O 4.465092 2.944369 5.758506 4.797652 2.672897 18 H 4.559759 2.310707 5.976402 4.940545 2.752504 19 H 4.856962 1.749311 4.770757 2.481468 1.101518 11 12 13 14 15 11 C 0.000000 12 H 2.788794 0.000000 13 H 4.688657 2.487545 0.000000 14 H 1.107089 2.504721 4.785214 0.000000 15 S 2.733580 4.873958 5.893511 3.594751 0.000000 16 O 3.773189 6.215859 7.327509 4.597195 1.456122 17 O 1.441859 3.732127 5.354095 2.001307 1.690385 18 H 1.104405 3.596507 5.481014 1.802197 3.072830 19 H 3.847217 5.554868 5.924800 4.943420 2.460372 16 17 18 19 16 O 0.000000 17 O 2.716124 0.000000 18 H 3.772549 2.091814 0.000000 19 H 2.891621 3.653034 3.807555 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1959081 0.7332130 0.6077235 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0417894536 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000278 -0.000172 0.000134 Rot= 1.000000 -0.000034 0.000085 -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) = -0.704795488469E-01 A.U. after 16 cycles NFock= 15 Conv=0.89D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=8.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.76D-05 Max=5.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.65D-06 Max=6.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.54D-07 Max=4.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.22D-07 Max=9.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.85D-08 Max=2.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=5.64D-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 0.001134199 -0.000058324 0.002265735 2 6 -0.000160420 -0.000500782 -0.000870446 3 6 -0.001013921 -0.000612103 -0.003782257 4 6 -0.001967459 -0.000342116 -0.003680365 5 6 -0.000808967 -0.000091556 -0.000133173 6 6 0.000647889 -0.000007885 0.002574721 7 1 0.000137598 -0.000399752 -0.000059358 8 1 0.000210998 0.000029462 0.000418214 9 1 0.000020211 -0.000039990 -0.000018736 10 6 0.000026574 -0.002431424 -0.001969090 11 6 -0.000907454 0.000747043 -0.001822289 12 1 -0.000037297 -0.000009666 0.000084030 13 1 0.000142596 0.000023341 0.000448051 14 1 -0.000018146 0.000036673 -0.000212585 15 16 0.005935800 -0.005301748 0.001356335 16 8 0.001552396 0.006609127 0.003406863 17 8 -0.005154103 0.002445182 0.002322073 18 1 0.000178037 0.000137616 -0.000059183 19 1 0.000081467 -0.000233099 -0.000268539 ------------------------------------------------------------------- Cartesian Forces: Max 0.006609127 RMS 0.001985051 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 = 0.000000157 at pt 33 Maximum DWI gradient std dev = 0.003179722 at pt 36 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26859 NET REACTION COORDINATE UP TO THIS POINT = 5.10976 # 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 2.793821 -1.115855 -0.395249 2 6 0 1.589335 -1.549426 0.163487 3 6 0 0.618585 -0.608870 0.534693 4 6 0 0.896156 0.769492 0.410841 5 6 0 2.129252 1.196154 -0.092926 6 6 0 3.064437 0.251454 -0.525438 7 1 0 -1.097326 -0.620506 1.863437 8 1 0 3.525037 -1.847643 -0.737308 9 1 0 1.392080 -2.613316 0.277655 10 6 0 -0.768973 -0.995943 0.877423 11 6 0 -0.264856 1.701214 0.618760 12 1 0 2.344593 2.259691 -0.185874 13 1 0 4.001974 0.579667 -0.970923 14 1 0 -0.047282 2.754806 0.356455 15 16 0 -1.810209 -0.263691 -0.480905 16 8 0 -3.184004 -0.554138 -0.093980 17 8 0 -1.278579 1.339442 -0.338061 18 1 0 -0.684522 1.661712 1.639887 19 1 0 -0.939322 -2.083876 0.918810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396767 0.000000 3 C 2.419396 1.401711 0.000000 4 C 2.793823 2.432912 1.411477 0.000000 5 C 2.424549 2.809888 2.436007 1.398694 0.000000 6 C 1.399899 2.427697 2.801112 2.417938 1.397890 7 H 4.526373 3.312229 2.170264 2.831272 4.187888 8 H 1.089585 2.155762 3.405878 3.883125 3.410007 9 H 2.158719 1.088029 2.163831 3.421560 3.897797 10 C 3.785179 2.525404 1.480746 2.471258 3.761193 11 C 4.280140 3.769875 2.474677 1.503092 2.548202 12 H 3.411738 3.898954 3.424466 2.162113 1.089092 13 H 2.160053 3.411855 3.889321 3.404616 2.158246 14 H 4.859933 4.608923 3.433579 2.198751 2.714524 15 S 4.683014 3.691240 2.655114 3.031022 4.219127 16 O 6.011712 4.882792 3.854596 4.319092 5.594123 17 O 4.755649 4.101468 2.856020 2.369635 3.419639 18 H 4.894439 4.202570 2.841670 2.192067 3.337171 19 H 4.074330 2.692629 2.179509 3.430557 4.604166 6 7 8 9 10 6 C 0.000000 7 H 4.877223 0.000000 8 H 2.159456 5.443893 0.000000 9 H 3.413012 3.561339 2.483126 0.000000 10 C 4.268379 1.104985 4.665970 2.765098 0.000000 11 C 3.807255 2.762718 5.366246 4.634324 2.756029 12 H 2.160207 4.933763 4.309028 4.986817 4.628612 13 H 1.088649 5.956246 2.484729 4.308786 5.353584 14 H 4.089903 3.842697 5.927927 5.558301 3.854915 15 S 4.901993 2.476178 5.571311 4.043613 1.861564 16 O 6.314916 2.861837 6.862818 5.031786 2.640301 17 O 4.481140 2.953107 5.778549 4.809971 2.681627 18 H 4.553258 2.330001 5.973861 4.944069 2.766155 19 H 4.854864 1.748924 4.767497 2.475241 1.101966 11 12 13 14 15 11 C 0.000000 12 H 2.787214 0.000000 13 H 4.689435 2.487105 0.000000 14 H 1.107339 2.502065 4.784312 0.000000 15 S 2.730976 4.869999 5.893458 3.594497 0.000000 16 O 3.757131 6.204150 7.327539 4.581597 1.456497 17 O 1.440145 3.741309 5.372337 2.000425 1.695013 18 H 1.104708 3.586993 5.472695 1.802256 3.077679 19 H 3.856402 5.556168 5.923002 4.952254 2.455752 16 17 18 19 16 O 0.000000 17 O 2.697382 0.000000 18 H 3.763469 2.090225 0.000000 19 H 2.899042 3.662503 3.822866 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2003609 0.7344019 0.6075858 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0901637792 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000320 -0.000190 0.000111 Rot= 1.000000 -0.000023 0.000088 -0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.714063838632E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.84D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.07D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.60D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.46D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.67D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.41D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.19D-07 Max=8.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.78D-08 Max=2.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=5.42D-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 0.001321673 -0.000035962 0.002021094 2 6 0.000174552 -0.000430797 -0.000896144 3 6 -0.000505788 -0.000609261 -0.002844843 4 6 -0.001524456 -0.000365245 -0.003051006 5 6 -0.000660334 -0.000127357 -0.000347914 6 6 0.000834735 0.000056036 0.002409261 7 1 0.000122933 -0.000321057 -0.000050048 8 1 0.000208383 0.000034967 0.000369686 9 1 0.000029384 -0.000037930 -0.000067807 10 6 0.000369077 -0.002157765 -0.001440781 11 6 -0.000813622 0.000363646 -0.001663500 12 1 -0.000052533 -0.000008867 0.000010998 13 1 0.000143691 0.000030333 0.000429101 14 1 -0.000036216 0.000005198 -0.000207374 15 16 0.003768629 -0.003811994 0.000510036 16 8 0.001046934 0.005933566 0.003012457 17 8 -0.004674808 0.001579416 0.002081372 18 1 0.000152044 0.000099761 -0.000066754 19 1 0.000095724 -0.000196687 -0.000207835 ------------------------------------------------------------------- Cartesian Forces: Max 0.005933566 RMS 0.001614564 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 = 0.000000083 at pt 27 Maximum DWI gradient std dev = 0.003650282 at pt 36 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26885 NET REACTION COORDINATE UP TO THIS POINT = 5.37860 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.799555 -1.115834 -0.387432 2 6 0 1.590539 -1.551107 0.160013 3 6 0 0.617173 -0.611328 0.524435 4 6 0 0.890672 0.767878 0.399486 5 6 0 2.126837 1.195708 -0.094604 6 6 0 3.068170 0.251768 -0.515999 7 1 0 -1.091943 -0.634355 1.861546 8 1 0 3.535956 -1.846414 -0.720819 9 1 0 1.393877 -2.615162 0.273793 10 6 0 -0.767211 -1.004005 0.871932 11 6 0 -0.267826 1.702055 0.612338 12 1 0 2.341856 2.259421 -0.186632 13 1 0 4.010015 0.581531 -0.951310 14 1 0 -0.049118 2.754791 0.346538 15 16 0 -1.805672 -0.268661 -0.480438 16 8 0 -3.181850 -0.537139 -0.085232 17 8 0 -1.291973 1.343306 -0.332190 18 1 0 -0.678002 1.665836 1.637774 19 1 0 -0.934802 -2.092764 0.909508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396739 0.000000 3 C 2.418434 1.401224 0.000000 4 C 2.794896 2.434102 1.411603 0.000000 5 C 2.425185 2.810237 2.434681 1.398308 0.000000 6 C 1.399649 2.427085 2.799075 2.417846 1.398107 7 H 4.520341 3.306261 2.170132 2.834544 4.187624 8 H 1.089579 2.155857 3.405201 3.884216 3.410611 9 H 2.158966 1.088042 2.163664 3.422568 3.898162 10 C 3.784220 2.522921 1.480360 2.472114 3.761440 11 C 4.283557 3.773749 2.478445 1.503366 2.547658 12 H 3.412060 3.899328 3.423645 2.161983 1.089123 13 H 2.159680 3.411312 3.887431 3.404362 2.158129 14 H 4.861624 4.611293 3.436036 2.198597 2.712955 15 S 4.683425 3.686338 2.645253 3.019760 4.214008 16 O 6.016928 4.885077 3.848347 4.303889 5.584353 17 O 4.773994 4.114458 2.863431 2.372848 3.430232 18 H 4.892091 4.204614 2.846485 2.190987 3.330056 19 H 4.072085 2.689328 2.179808 3.431582 4.603903 6 7 8 9 10 6 C 0.000000 7 H 4.872830 0.000000 8 H 2.159432 5.436465 0.000000 9 H 3.412670 3.553007 2.483693 0.000000 10 C 4.267723 1.105183 4.665164 2.761140 0.000000 11 C 3.808588 2.774617 5.370074 4.638343 2.763970 12 H 2.160251 4.935580 4.309189 4.987205 4.629989 13 H 1.088721 5.951514 2.484507 4.308585 5.353506 14 H 4.089814 3.856039 5.929848 5.560927 3.862672 15 S 4.901678 2.475485 5.574951 4.038817 1.856888 16 O 6.314324 2.857815 6.873652 5.038289 2.639055 17 O 4.498453 2.960343 5.799504 4.821874 2.689824 18 H 4.546661 2.347829 5.971291 4.947734 2.778943 19 H 4.853111 1.748721 4.765117 2.469773 1.102223 11 12 13 14 15 11 C 0.000000 12 H 2.785579 0.000000 13 H 4.690468 2.486524 0.000000 14 H 1.107581 2.499284 4.783726 0.000000 15 S 2.728159 4.866160 5.896335 3.593137 0.000000 16 O 3.740606 6.192121 7.329696 4.564782 1.456755 17 O 1.438649 3.750355 5.392095 1.999412 1.698324 18 H 1.105023 3.577757 5.464118 1.802389 3.082327 19 H 3.864430 5.556935 5.921632 4.959854 2.453103 16 17 18 19 16 O 0.000000 17 O 2.677443 0.000000 18 H 3.753812 2.088479 0.000000 19 H 2.908385 3.670962 3.837107 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2058766 0.7349231 0.6071035 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1134705127 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000354 -0.000193 0.000073 Rot= 1.000000 -0.000017 0.000090 -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) = -0.721868707042E-01 A.U. after 16 cycles NFock= 15 Conv=0.77D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=8.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.97D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.65D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.39D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=6.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.15D-07 Max=8.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.71D-08 Max=2.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.14D-09 Max=5.34D-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 0.001428706 0.000023074 0.001819907 2 6 0.000438937 -0.000356633 -0.000812817 3 6 -0.000193054 -0.000606339 -0.002232111 4 6 -0.001139283 -0.000399237 -0.002533736 5 6 -0.000503047 -0.000143596 -0.000460617 6 6 0.000952161 0.000133466 0.002200674 7 1 0.000107626 -0.000256710 -0.000052575 8 1 0.000200386 0.000040645 0.000326374 9 1 0.000045969 -0.000033705 -0.000086278 10 6 0.000447212 -0.001795938 -0.001249672 11 6 -0.000666930 0.000086936 -0.001483484 12 1 -0.000059499 -0.000007876 -0.000035059 13 1 0.000135631 0.000037826 0.000396472 14 1 -0.000039288 -0.000016351 -0.000188888 15 16 0.002046271 -0.002736255 0.000211939 16 8 0.000571222 0.005160695 0.002639923 17 8 -0.003992615 0.000961927 0.001788149 18 1 0.000132373 0.000067542 -0.000070013 19 1 0.000087222 -0.000159473 -0.000178190 ------------------------------------------------------------------- Cartesian Forces: Max 0.005160695 RMS 0.001322901 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 = 0.000000062 at pt 26 Maximum DWI gradient std dev = 0.004430223 at pt 72 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26895 NET REACTION COORDINATE UP TO THIS POINT = 5.64755 # 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 2.806687 -1.115506 -0.379027 2 6 0 1.593028 -1.552745 0.156445 3 6 0 0.616649 -0.614182 0.514628 4 6 0 0.885882 0.765844 0.388272 5 6 0 2.124716 1.195182 -0.096902 6 6 0 3.073007 0.252488 -0.505907 7 1 0 -1.086320 -0.647611 1.858914 8 1 0 3.548434 -1.844680 -0.703499 9 1 0 1.396951 -2.617074 0.268841 10 6 0 -0.765041 -1.011882 0.865987 11 6 0 -0.270537 1.701965 0.605635 12 1 0 2.338424 2.259164 -0.189384 13 1 0 4.019207 0.584141 -0.930349 14 1 0 -0.051150 2.753843 0.336075 15 16 0 -1.803099 -0.272846 -0.480178 16 8 0 -3.180925 -0.519898 -0.076111 17 8 0 -1.305192 1.346006 -0.326372 18 1 0 -0.671246 1.669050 1.635257 19 1 0 -0.930166 -2.101303 0.899672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396737 0.000000 3 C 2.417893 1.400897 0.000000 4 C 2.796017 2.435088 1.411710 0.000000 5 C 2.425687 2.810335 2.433523 1.398011 0.000000 6 C 1.399440 2.426502 2.797553 2.417975 1.398290 7 H 4.514732 3.300996 2.169868 2.837292 4.187106 8 H 1.089572 2.156001 3.404896 3.885354 3.411114 9 H 2.159119 1.088060 2.163528 3.423388 3.898295 10 C 3.783918 2.521205 1.480096 2.472664 3.761513 11 C 4.286841 3.777273 2.481919 1.503621 2.547081 12 H 3.412276 3.899470 3.422902 2.161844 1.089165 13 H 2.159389 3.410828 3.886044 3.404335 2.158032 14 H 4.863173 4.613273 3.438231 2.198384 2.711325 15 S 4.687263 3.684713 2.638434 3.010598 4.210669 16 O 6.024782 4.889937 3.844403 4.290420 5.575998 17 O 4.792636 4.127415 2.871079 2.376576 3.440883 18 H 4.889489 4.206399 2.850901 2.189841 3.323000 19 H 4.070742 2.686971 2.180006 3.432214 4.603508 6 7 8 9 10 6 C 0.000000 7 H 4.868527 0.000000 8 H 2.159441 5.429538 0.000000 9 H 3.412298 3.545948 2.484133 0.000000 10 C 4.267474 1.105359 4.665073 2.758157 0.000000 11 C 3.809960 2.785089 5.373738 4.641987 2.770791 12 H 2.160220 4.936977 4.309289 4.987388 4.630879 13 H 1.088779 5.946731 2.484404 4.308371 5.353797 14 H 4.089751 3.867881 5.931621 5.563116 3.869254 15 S 4.904391 2.474990 5.582064 4.036923 1.853618 16 O 6.316088 2.854471 6.887157 5.047186 2.639335 17 O 4.516264 2.966123 5.820686 4.833410 2.696872 18 H 4.539897 2.364155 5.968398 4.951302 2.790694 19 H 4.851946 1.748642 4.763809 2.465652 1.102379 11 12 13 14 15 11 C 0.000000 12 H 2.783739 0.000000 13 H 4.691554 2.485913 0.000000 14 H 1.107808 2.496172 4.783224 0.000000 15 S 2.725365 4.862905 5.902231 3.591161 0.000000 16 O 3.724488 6.180552 7.334202 4.547831 1.456952 17 O 1.437308 3.758797 5.412435 1.998365 1.700661 18 H 1.105338 3.568706 5.455246 1.802545 3.086603 19 H 3.871230 5.557284 5.920886 4.966161 2.451378 16 17 18 19 16 O 0.000000 17 O 2.657555 0.000000 18 H 3.744164 2.086680 0.000000 19 H 2.918717 3.678011 3.850155 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2126847 0.7347678 0.6062483 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1142491754 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000393 -0.000192 0.000039 Rot= 1.000000 -0.000014 0.000093 -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) = -0.728452599737E-01 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=8.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.70D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.35D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.09D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.12D-07 Max=8.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.64D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.47D-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 0.001458651 0.000088595 0.001663212 2 6 0.000619421 -0.000282014 -0.000680780 3 6 -0.000016484 -0.000586995 -0.001850509 4 6 -0.000816007 -0.000416225 -0.002118830 5 6 -0.000341056 -0.000139807 -0.000487615 6 6 0.000998925 0.000203618 0.001964567 7 1 0.000095402 -0.000209940 -0.000058148 8 1 0.000188414 0.000045858 0.000293419 9 1 0.000062347 -0.000027903 -0.000083768 10 6 0.000420308 -0.001471038 -0.001191038 11 6 -0.000493262 -0.000090329 -0.001293179 12 1 -0.000057082 -0.000007435 -0.000055774 13 1 0.000121800 0.000042983 0.000355208 14 1 -0.000033887 -0.000028626 -0.000163940 15 16 0.000668440 -0.001915740 0.000150171 16 8 0.000161483 0.004342729 0.002327245 17 8 -0.003227152 0.000538807 0.001464141 18 1 0.000116882 0.000041671 -0.000069613 19 1 0.000072858 -0.000128209 -0.000164770 ------------------------------------------------------------------- Cartesian Forces: Max 0.004342729 RMS 0.001089103 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 = 0.000000052 at pt 17 Maximum DWI gradient std dev = 0.005372365 at pt 36 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26894 NET REACTION COORDINATE UP TO THIS POINT = 5.91649 # 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 2.815111 -1.114781 -0.369899 2 6 0 1.596762 -1.554279 0.153027 3 6 0 0.616761 -0.617371 0.504788 4 6 0 0.881887 0.763418 0.377158 5 6 0 2.123086 1.194654 -0.099567 6 6 0 3.078851 0.253663 -0.495363 7 1 0 -1.080408 -0.660648 1.855381 8 1 0 3.562397 -1.842394 -0.685018 9 1 0 1.401521 -2.618972 0.263586 10 6 0 -0.762746 -1.019530 0.859130 11 6 0 -0.272735 1.701084 0.598792 12 1 0 2.334730 2.258982 -0.193356 13 1 0 4.029283 0.587474 -0.908614 14 1 0 -0.053004 2.752150 0.325516 15 16 0 -1.802684 -0.276217 -0.479896 16 8 0 -3.181396 -0.503033 -0.066503 17 8 0 -1.317545 1.347693 -0.320925 18 1 0 -0.664194 1.671288 1.632383 19 1 0 -0.925652 -2.109512 0.888609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396777 0.000000 3 C 2.417692 1.400691 0.000000 4 C 2.796976 2.435775 1.411793 0.000000 5 C 2.425998 2.810241 2.432631 1.397786 0.000000 6 C 1.399263 2.426036 2.796585 2.418221 1.398430 7 H 4.509232 3.296031 2.169414 2.839667 4.186448 8 H 1.089568 2.156166 3.404863 3.886336 3.411456 9 H 2.159197 1.088077 2.163431 3.423956 3.898241 10 C 3.784263 2.520281 1.479977 2.473059 3.761614 11 C 4.289785 3.780360 2.485010 1.503826 2.546397 12 H 3.412361 3.899428 3.422313 2.161701 1.089212 13 H 2.159190 3.410476 3.885185 3.404448 2.157964 14 H 4.864446 4.614847 3.440116 2.198123 2.709587 15 S 4.694606 3.686499 2.634332 3.003716 4.209488 16 O 6.035261 4.897357 3.842583 4.279136 5.569629 17 O 4.810927 4.139959 2.878336 2.380378 3.451139 18 H 4.886397 4.207696 2.854869 2.188650 3.315986 19 H 4.070214 2.685505 2.180102 3.432566 4.603131 6 7 8 9 10 6 C 0.000000 7 H 4.864298 0.000000 8 H 2.159454 5.422710 0.000000 9 H 3.411960 3.539606 2.484413 0.000000 10 C 4.267733 1.105541 4.665657 2.756254 0.000000 11 C 3.811212 2.794482 5.377048 4.645254 2.776622 12 H 2.160146 4.938090 4.309313 4.987395 4.631493 13 H 1.088819 5.941920 2.484399 4.308188 5.354524 14 H 4.089597 3.878561 5.933139 5.564928 3.874796 15 S 4.910234 2.474467 5.592771 4.038341 1.851210 16 O 6.320380 2.851777 6.903274 5.058585 2.640726 17 O 4.533832 2.970854 5.841494 4.844523 2.702605 18 H 4.532919 2.379263 5.964930 4.954505 2.801453 19 H 4.851394 1.748658 4.763427 2.462912 1.102483 11 12 13 14 15 11 C 0.000000 12 H 2.781659 0.000000 13 H 4.692522 2.485365 0.000000 14 H 1.108017 2.492734 4.782674 0.000000 15 S 2.722872 4.860817 5.911142 3.589021 0.000000 16 O 3.709590 6.170289 7.341134 4.531747 1.457115 17 O 1.436104 3.766409 5.432484 1.997361 1.702267 18 H 1.105639 3.559811 5.446104 1.802697 3.090414 19 H 3.876976 5.557381 5.920737 4.971353 2.450095 16 17 18 19 16 O 0.000000 17 O 2.638912 0.000000 18 H 3.734996 2.084945 0.000000 19 H 2.929402 3.683588 3.862125 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2207548 0.7339493 0.6050054 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0926779823 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000438 -0.000190 0.000015 Rot= 1.000000 -0.000016 0.000098 -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) = -0.734020568221E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.98D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.01D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.74D-06 Max=6.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.47D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.84D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.08D-07 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.58D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.62D-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 0.001425587 0.000140657 0.001535812 2 6 0.000721988 -0.000211177 -0.000540251 3 6 0.000076668 -0.000548056 -0.001605217 4 6 -0.000553309 -0.000408422 -0.001782210 5 6 -0.000186956 -0.000124022 -0.000453236 6 6 0.000990592 0.000252767 0.001725349 7 1 0.000085556 -0.000178893 -0.000064386 8 1 0.000172697 0.000049919 0.000268491 9 1 0.000073928 -0.000021710 -0.000071099 10 6 0.000359927 -0.001211096 -0.001183551 11 6 -0.000324504 -0.000191718 -0.001109745 12 1 -0.000048042 -0.000007195 -0.000058597 13 1 0.000105853 0.000045054 0.000310754 14 1 -0.000025378 -0.000033722 -0.000137738 15 16 -0.000396699 -0.001265579 0.000170468 16 8 -0.000158721 0.003533371 0.002094700 17 8 -0.002481450 0.000261513 0.001128147 18 1 0.000103053 0.000021671 -0.000066611 19 1 0.000059210 -0.000103361 -0.000161081 ------------------------------------------------------------------- Cartesian Forces: Max 0.003533371 RMS 0.000907904 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 = 0.000000042 at pt 25 Maximum DWI gradient std dev = 0.006384599 at pt 36 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26889 NET REACTION COORDINATE UP TO THIS POINT = 6.18538 # 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 2.824606 -1.113652 -0.360017 2 6 0 1.601584 -1.555651 0.149928 3 6 0 0.617317 -0.620765 0.494647 4 6 0 0.878756 0.760707 0.366202 5 6 0 2.122120 1.194184 -0.102308 6 6 0 3.085535 0.255265 -0.484573 7 1 0 -1.074249 -0.673890 1.850846 8 1 0 3.577588 -1.839605 -0.665249 9 1 0 1.407523 -2.620770 0.258587 10 6 0 -0.760482 -1.026960 0.851075 11 6 0 -0.274269 1.699577 0.591938 12 1 0 2.331237 2.258909 -0.197763 13 1 0 4.039948 0.591395 -0.886679 14 1 0 -0.054450 2.749926 0.315250 15 16 0 -1.804515 -0.278697 -0.479496 16 8 0 -3.183268 -0.487212 -0.056208 17 8 0 -1.328472 1.348539 -0.316222 18 1 0 -0.656961 1.672519 1.629173 19 1 0 -0.921342 -2.117449 0.875722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396850 0.000000 3 C 2.417750 1.400580 0.000000 4 C 2.797668 2.436137 1.411847 0.000000 5 C 2.426110 2.810013 2.432042 1.397626 0.000000 6 C 1.399118 2.425721 2.796141 2.418504 1.398522 7 H 4.503596 3.291003 2.168754 2.841912 4.185844 8 H 1.089567 2.156325 3.405016 3.887056 3.411622 9 H 2.159213 1.088092 2.163370 3.424260 3.898047 10 C 3.785118 2.520015 1.479988 2.473450 3.761890 11 C 4.292260 3.782949 2.487645 1.503961 2.545600 12 H 3.412316 3.899249 3.421911 2.161566 1.089256 13 H 2.159077 3.410276 3.884816 3.404630 2.157928 14 H 4.865407 4.616034 3.441659 2.197832 2.707794 15 S 4.705336 3.691652 2.632724 2.999252 4.210714 16 O 6.048081 4.907022 3.842619 4.270337 5.565641 17 O 4.828288 4.151728 2.884747 2.383927 3.460661 18 H 4.882717 4.208356 2.858336 2.187447 3.309096 19 H 4.070231 2.684687 2.180080 3.432746 4.602838 6 7 8 9 10 6 C 0.000000 7 H 4.860177 0.000000 8 H 2.159453 5.415645 0.000000 9 H 3.411684 3.533387 2.484527 0.000000 10 C 4.268478 1.105734 4.666743 2.755271 0.000000 11 C 3.812243 2.803241 5.379881 4.648111 2.781646 12 H 2.160049 4.939174 4.309263 4.987260 4.632032 13 H 1.088841 5.937171 2.484465 4.308050 5.355650 14 H 4.089323 3.888516 5.934381 5.566413 3.879492 15 S 4.919120 2.473855 5.606958 4.043175 1.849411 16 O 6.327137 2.849503 6.921638 5.072133 2.642799 17 O 4.550501 2.975069 5.861358 4.855048 2.707064 18 H 4.525793 2.393512 5.960770 4.957108 2.811287 19 H 4.851313 1.748745 4.763629 2.461260 1.102565 11 12 13 14 15 11 C 0.000000 12 H 2.779414 0.000000 13 H 4.693276 2.484934 0.000000 14 H 1.108202 2.489134 4.782048 0.000000 15 S 2.720881 4.860377 5.922888 3.587047 0.000000 16 O 3.696541 6.162060 7.350369 4.517361 1.457261 17 O 1.435036 3.773099 5.451479 1.996441 1.703283 18 H 1.105911 3.551179 5.436845 1.802836 3.093640 19 H 3.881871 5.557351 5.921004 4.975638 2.449004 16 17 18 19 16 O 0.000000 17 O 2.622567 0.000000 18 H 3.726550 2.083375 0.000000 19 H 2.939809 3.687758 3.873169 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2298779 0.7325201 0.6033906 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0492593117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000481 -0.000192 -0.000003 Rot= 1.000000 -0.000024 0.000103 -0.000052 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.738771472883E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.04D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=8.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.78D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.38D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.76D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.02D-07 Max=7.27D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.52D-08 Max=2.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.85D-09 Max=5.77D-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 0.001345883 0.000170907 0.001420895 2 6 0.000759907 -0.000148732 -0.000415054 3 6 0.000123185 -0.000494347 -0.001430003 4 6 -0.000348994 -0.000379616 -0.001502354 5 6 -0.000054311 -0.000104444 -0.000381785 6 6 0.000946639 0.000276148 0.001506432 7 1 0.000076646 -0.000159492 -0.000071006 8 1 0.000154020 0.000052202 0.000247314 9 1 0.000079117 -0.000015939 -0.000056185 10 6 0.000295741 -0.001010076 -0.001193471 11 6 -0.000184494 -0.000240768 -0.000947203 12 1 -0.000036095 -0.000006737 -0.000051425 13 1 0.000090871 0.000044371 0.000268195 14 1 -0.000017013 -0.000033920 -0.000113570 15 16 -0.001161650 -0.000751649 0.000198116 16 8 -0.000377080 0.002786818 0.001947059 17 8 -0.001829558 0.000091748 0.000798768 18 1 0.000089073 0.000006869 -0.000061864 19 1 0.000048111 -0.000083342 -0.000162860 ------------------------------------------------------------------- Cartesian Forces: Max 0.002786818 RMS 0.000775843 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 = 0.000000032 at pt 24 Maximum DWI gradient std dev = 0.007336119 at pt 36 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26884 NET REACTION COORDINATE UP TO THIS POINT = 6.45422 # 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 2.834820 -1.112191 -0.349517 2 6 0 1.607223 -1.556821 0.147224 3 6 0 0.618178 -0.624203 0.484178 4 6 0 0.876492 0.757863 0.355571 5 6 0 2.121910 1.193807 -0.104833 6 6 0 3.092829 0.257197 -0.473712 7 1 0 -1.068011 -0.687635 1.845266 8 1 0 3.593527 -1.836443 -0.644438 9 1 0 1.414631 -2.622397 0.254124 10 6 0 -0.758336 -1.034159 0.841711 11 6 0 -0.275126 1.697620 0.585178 12 1 0 2.328317 2.258949 -0.201939 13 1 0 4.050896 0.595691 -0.865018 14 1 0 -0.055404 2.747388 0.305583 15 16 0 -1.808464 -0.280240 -0.478986 16 8 0 -3.186332 -0.473011 -0.044995 17 8 0 -1.337635 1.348743 -0.312628 18 1 0 -0.649836 1.672770 1.625627 19 1 0 -0.917263 -2.125129 0.860645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396940 0.000000 3 C 2.417991 1.400545 0.000000 4 C 2.798088 2.436213 1.411868 0.000000 5 C 2.426053 2.809695 2.431728 1.397528 0.000000 6 C 1.399006 2.425541 2.796126 2.418786 1.398568 7 H 4.497711 3.285682 2.167906 2.844248 4.185487 8 H 1.089567 2.156460 3.405291 3.887508 3.411633 9 H 2.159176 1.088105 2.163341 3.424330 3.897756 10 C 3.786275 2.520190 1.480095 2.473931 3.762391 11 C 4.294235 3.785026 2.489789 1.504024 2.544744 12 H 3.412171 3.898973 3.421680 2.161451 1.089294 13 H 2.159037 3.410201 3.884845 3.404846 2.157918 14 H 4.866097 4.616885 3.442853 2.197531 2.706059 15 S 4.719003 3.699826 2.633360 2.997187 4.214338 16 O 6.062635 4.918308 3.844109 4.264040 5.564107 17 O 4.844268 4.162445 2.890089 2.387046 3.469241 18 H 4.878527 4.208354 2.861267 2.186269 3.302495 19 H 4.070462 2.684208 2.179928 3.432826 4.602614 6 7 8 9 10 6 C 0.000000 7 H 4.856229 0.000000 8 H 2.159439 5.408172 0.000000 9 H 3.411475 3.526832 2.484497 0.000000 10 C 4.269591 1.105939 4.668084 2.754912 0.000000 11 C 3.813029 2.811749 5.382196 4.650529 2.786021 12 H 2.159942 4.940490 4.309153 4.987018 4.632622 13 H 1.088847 5.932602 2.484576 4.307953 5.357055 14 H 4.088976 3.898126 5.935381 5.567607 3.883509 15 S 4.930674 2.473133 5.624113 4.051109 1.848080 16 O 6.335998 2.847180 6.941524 5.087061 2.645052 17 O 4.565789 2.979269 5.879784 4.864784 2.710407 18 H 4.518696 2.407203 5.955997 4.958982 2.820241 19 H 4.851477 1.748883 4.764015 2.460258 1.102648 11 12 13 14 15 11 C 0.000000 12 H 2.777149 0.000000 13 H 4.693802 2.484629 0.000000 14 H 1.108361 2.485614 4.781402 0.000000 15 S 2.719467 4.861809 5.937034 3.585429 0.000000 16 O 3.685631 6.156264 7.361523 4.505173 1.457404 17 O 1.434119 3.778879 5.468865 1.995622 1.703802 18 H 1.106146 3.543020 5.427733 1.802962 3.096136 19 H 3.886082 5.557248 5.921433 4.979189 2.447951 16 17 18 19 16 O 0.000000 17 O 2.609232 0.000000 18 H 3.718758 2.082041 0.000000 19 H 2.949297 3.690673 3.883394 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2397163 0.7305886 0.6014649 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9865920085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000512 -0.000197 -0.000019 Rot= 1.000000 -0.000036 0.000109 -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) = -0.742893317052E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.98D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.81D-05 Max=6.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.77D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.89D-08 Max=6.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.43D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.77D-09 Max=5.91D-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 0.001236548 0.000180711 0.001307953 2 6 0.000749104 -0.000098248 -0.000317073 3 6 0.000144317 -0.000434003 -0.001288702 4 6 -0.000199528 -0.000338546 -0.001267144 5 6 0.000047784 -0.000085609 -0.000292781 6 6 0.000883278 0.000277072 0.001322537 7 1 0.000067949 -0.000147281 -0.000077638 8 1 0.000134226 0.000052317 0.000226786 9 1 0.000078515 -0.000011080 -0.000043441 10 6 0.000238848 -0.000855919 -0.001202170 11 6 -0.000084264 -0.000256353 -0.000813448 12 1 -0.000024256 -0.000005891 -0.000039952 13 1 0.000078425 0.000041751 0.000231185 14 1 -0.000010291 -0.000031278 -0.000093120 15 16 -0.001652666 -0.000361584 0.000203725 16 8 -0.000494222 0.002148193 0.001871924 17 8 -0.001307919 -0.000004205 0.000493829 18 1 0.000074474 -0.000003459 -0.000056202 19 1 0.000039678 -0.000066590 -0.000166269 ------------------------------------------------------------------- Cartesian Forces: Max 0.002148193 RMS 0.000684338 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.008112476 at pt 36 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26886 NET REACTION COORDINATE UP TO THIS POINT = 6.72309 # 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 2.845337 -1.110510 -0.338661 2 6 0 1.613342 -1.557781 0.144888 3 6 0 0.619237 -0.627536 0.473511 4 6 0 0.875006 0.755038 0.345457 5 6 0 2.122434 1.193530 -0.106889 6 6 0 3.100469 0.259331 -0.462888 7 1 0 -1.061922 -0.701985 1.838677 8 1 0 3.609625 -1.833076 -0.623116 9 1 0 1.422369 -2.623816 0.250207 10 6 0 -0.756350 -1.041101 0.831107 11 6 0 -0.275430 1.695386 0.578565 12 1 0 2.326177 2.259088 -0.205387 13 1 0 4.061852 0.600138 -0.843901 14 1 0 -0.055914 2.744726 0.296676 15 16 0 -1.814178 -0.280891 -0.478436 16 8 0 -3.190197 -0.460726 -0.032672 17 8 0 -1.344965 1.348496 -0.310413 18 1 0 -0.643192 1.672152 1.621734 19 1 0 -0.913423 -2.132531 0.843359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397026 0.000000 3 C 2.418349 1.400569 0.000000 4 C 2.798302 2.436083 1.411852 0.000000 5 C 2.425883 2.809320 2.431614 1.397487 0.000000 6 C 1.398925 2.425456 2.796407 2.419056 1.398576 7 H 4.491588 3.279991 2.166913 2.846807 4.185490 8 H 1.089565 2.156563 3.405633 3.887751 3.411535 9 H 2.159097 1.088115 2.163336 3.424228 3.897402 10 C 3.787522 2.520574 1.480253 2.474528 3.763085 11 C 4.295759 3.786639 2.491472 1.504027 2.543906 12 H 3.411962 3.898630 3.421570 2.161364 1.089324 13 H 2.159050 3.410208 3.885146 3.405078 2.157925 14 H 4.866596 4.617469 3.443726 2.197237 2.704492 15 S 4.734859 3.710374 2.635882 2.997275 4.220057 16 O 6.078118 4.930420 3.846535 4.259922 5.564721 17 O 4.858615 4.171969 2.894361 2.389692 3.476823 18 H 4.874033 4.207789 2.863688 2.185156 3.296347 19 H 4.070623 2.683792 2.179643 3.432847 4.602400 6 7 8 9 10 6 C 0.000000 7 H 4.852507 0.000000 8 H 2.159417 5.400290 0.000000 9 H 3.411314 3.519712 2.484361 0.000000 10 C 4.270901 1.106151 4.669446 2.754859 0.000000 11 C 3.813604 2.820256 5.384026 4.652510 2.789879 12 H 2.159829 4.942202 4.309007 4.986701 4.633307 13 H 1.088842 5.928306 2.484711 4.307880 5.358581 14 H 4.088628 3.907639 5.936199 5.568548 3.886993 15 S 4.944273 2.472291 5.643390 4.061460 1.847112 16 O 6.346341 2.844241 6.962008 5.102426 2.646991 17 O 4.579456 2.983819 5.896452 4.873571 2.712878 18 H 4.511841 2.420522 5.950834 4.960139 2.828363 19 H 4.851661 1.749048 4.764261 2.459495 1.102743 11 12 13 14 15 11 C 0.000000 12 H 2.775013 0.000000 13 H 4.694144 2.484428 0.000000 14 H 1.108496 2.482391 4.780812 0.000000 15 S 2.718579 4.865038 5.952941 3.584223 0.000000 16 O 3.676724 6.152853 7.373991 4.495233 1.457557 17 O 1.433360 3.783846 5.484370 1.994911 1.703906 18 H 1.106341 3.535536 5.419041 1.803078 3.097789 19 H 3.889743 5.557085 5.921798 4.982151 2.446850 16 17 18 19 16 O 0.000000 17 O 2.599097 0.000000 18 H 3.711261 2.080968 0.000000 19 H 2.957375 3.692556 3.892879 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2498925 0.7283081 0.5993268 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9096799860 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000524 -0.000203 -0.000037 Rot= 1.000000 -0.000053 0.000113 -0.000055 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) = -0.746544127331E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.96D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.41D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.53D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.83D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001113422 0.000176809 0.001194099 2 6 0.000706115 -0.000060779 -0.000249283 3 6 0.000150559 -0.000374656 -0.001166089 4 6 -0.000097711 -0.000293945 -0.001070408 5 6 0.000117417 -0.000068825 -0.000199642 6 6 0.000811568 0.000263698 0.001177103 7 1 0.000059504 -0.000138726 -0.000083442 8 1 0.000115371 0.000050341 0.000205814 9 1 0.000073887 -0.000007352 -0.000034536 10 6 0.000192181 -0.000737782 -0.001198781 11 6 -0.000022772 -0.000252352 -0.000709789 12 1 -0.000014252 -0.000004706 -0.000027399 13 1 0.000068501 0.000038134 0.000201279 14 1 -0.000005591 -0.000027463 -0.000076847 15 16 -0.001920160 -0.000085104 0.000186976 16 8 -0.000524799 0.001641088 0.001843836 17 8 -0.000916538 -0.000055993 0.000226135 18 1 0.000059811 -0.000010117 -0.000050612 19 1 0.000033486 -0.000052270 -0.000168415 ------------------------------------------------------------------- Cartesian Forces: Max 0.001920160 RMS 0.000620746 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 = 0.000000019 at pt 24 Maximum DWI gradient std dev = 0.008701132 at pt 36 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26894 NET REACTION COORDINATE UP TO THIS POINT = 6.99203 # 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 2.855789 -1.108716 -0.327738 2 6 0 1.619621 -1.558551 0.142812 3 6 0 0.620408 -0.630673 0.462813 4 6 0 0.874138 0.752340 0.335992 5 6 0 2.123581 1.193351 -0.108298 6 6 0 3.108214 0.261558 -0.452129 7 1 0 -1.056168 -0.716889 1.831192 8 1 0 3.625372 -1.829641 -0.601869 9 1 0 1.430277 -2.625031 0.246657 10 6 0 -0.754534 -1.047776 0.819470 11 6 0 -0.275372 1.693017 0.572095 12 1 0 2.324854 2.259310 -0.207788 13 1 0 4.072615 0.604578 -0.823372 14 1 0 -0.056100 2.742074 0.288532 15 16 0 -1.821191 -0.280792 -0.477921 16 8 0 -3.194421 -0.450308 -0.019144 17 8 0 -1.350610 1.347942 -0.309705 18 1 0 -0.637354 1.670837 1.617474 19 1 0 -0.909810 -2.139635 0.824144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397097 0.000000 3 C 2.418764 1.400637 0.000000 4 C 2.798393 2.435832 1.411803 0.000000 5 C 2.425653 2.808914 2.431617 1.397494 0.000000 6 C 1.398872 2.425420 2.796850 2.419317 1.398556 7 H 4.485300 3.273968 2.165826 2.849621 4.185862 8 H 1.089559 2.156635 3.406006 3.887865 3.411373 9 H 2.158987 1.088124 2.163348 3.424019 3.897012 10 C 3.788698 2.520986 1.480421 2.475226 3.763901 11 C 4.296926 3.787872 2.492770 1.503992 2.543143 12 H 3.411726 3.898248 3.421527 2.161303 1.089347 13 H 2.159095 3.410251 3.885595 3.405320 2.157943 14 H 4.866977 4.617862 3.444337 2.196960 2.703151 15 S 4.752068 3.722521 2.639850 2.999103 4.227404 16 O 6.093748 4.942614 3.849381 4.257424 5.566929 17 O 4.871271 4.180280 2.897692 2.391897 3.483456 18 H 4.869477 4.206841 2.865686 2.184134 3.290751 19 H 4.070548 2.683262 2.179242 3.432825 4.602142 6 7 8 9 10 6 C 0.000000 7 H 4.849019 0.000000 8 H 2.159396 5.392107 0.000000 9 H 3.411183 3.512003 2.484166 0.000000 10 C 4.272252 1.106369 4.670663 2.754859 0.000000 11 C 3.814022 2.828889 5.385454 4.654104 2.793338 12 H 2.159714 4.944342 4.308847 4.986339 4.634082 13 H 1.088831 5.924305 2.484856 4.307816 5.360090 14 H 4.088327 3.917188 5.936887 5.569280 3.890073 15 S 4.959218 2.471325 5.663863 4.073391 1.846414 16 O 6.357470 2.840235 6.982241 5.117411 2.648261 17 O 4.591473 2.988924 5.911242 4.881330 2.714739 18 H 4.505397 2.433582 5.945558 4.960718 2.835737 19 H 4.851713 1.749221 4.764188 2.458680 1.102855 11 12 13 14 15 11 C 0.000000 12 H 2.773100 0.000000 13 H 4.694360 2.484300 0.000000 14 H 1.108607 2.479584 4.780324 0.000000 15 S 2.718090 4.869783 5.969938 3.583394 0.000000 16 O 3.669366 6.151424 7.387108 4.487206 1.457728 17 O 1.432754 3.788142 5.497982 1.994304 1.703678 18 H 1.106498 3.528818 5.410955 1.803188 3.098549 19 H 3.892976 5.556857 5.921957 4.984655 2.445667 16 17 18 19 16 O 0.000000 17 O 2.591865 0.000000 18 H 3.703561 2.080147 0.000000 19 H 2.963850 3.693659 3.901706 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2600910 0.7258390 0.5970840 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8246808807 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000518 -0.000208 -0.000056 Rot= 1.000000 -0.000071 0.000117 -0.000055 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) = -0.749840148287E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.20D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.42D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=6.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.96D-08 Max=1.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.48D-09 Max=5.44D-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 0.000988727 0.000166396 0.001081050 2 6 0.000645976 -0.000034774 -0.000208746 3 6 0.000147340 -0.000321040 -0.001057150 4 6 -0.000033062 -0.000251796 -0.000906968 5 6 0.000158956 -0.000053984 -0.000110406 6 6 0.000738250 0.000244603 0.001065296 7 1 0.000051710 -0.000131674 -0.000087627 8 1 0.000098690 0.000046860 0.000184699 9 1 0.000067147 -0.000004706 -0.000029481 10 6 0.000155227 -0.000646843 -0.001179020 11 6 0.000008269 -0.000238325 -0.000632429 12 1 -0.000006651 -0.000003357 -0.000015290 13 1 0.000060320 0.000034301 0.000178180 14 1 -0.000002698 -0.000023587 -0.000064445 15 16 -0.002027067 0.000093591 0.000160307 16 8 -0.000493383 0.001264216 0.001835257 17 8 -0.000632667 -0.000085762 0.000000588 18 1 0.000045923 -0.000013963 -0.000045915 19 1 0.000028993 -0.000040157 -0.000167900 ------------------------------------------------------------------- Cartesian Forces: Max 0.002027067 RMS 0.000573564 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 = 0.000000016 at pt 23 Maximum DWI gradient std dev = 0.009187556 at pt 36 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26904 NET REACTION COORDINATE UP TO THIS POINT = 7.26107 # 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 2.865915 -1.106874 -0.316987 2 6 0 1.625818 -1.559162 0.140845 3 6 0 0.621623 -0.633581 0.452213 4 6 0 0.873715 0.749823 0.327232 5 6 0 2.125200 1.193268 -0.108954 6 6 0 3.115882 0.263817 -0.441408 7 1 0 -1.050844 -0.732228 1.822976 8 1 0 3.640428 -1.826217 -0.581176 9 1 0 1.438012 -2.626067 0.243203 10 6 0 -0.752878 -1.054206 0.807057 11 6 0 -0.275142 1.690607 0.565724 12 1 0 2.324270 2.259609 -0.208966 13 1 0 4.083061 0.608935 -0.803320 14 1 0 -0.056100 2.739503 0.281040 15 16 0 -1.829059 -0.280137 -0.477481 16 8 0 -3.198628 -0.441457 -0.004424 17 8 0 -1.354810 1.347156 -0.310515 18 1 0 -0.632534 1.669016 1.612825 19 1 0 -0.906397 -2.146444 0.803421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397146 0.000000 3 C 2.419199 1.400735 0.000000 4 C 2.798428 2.435531 1.411728 0.000000 5 C 2.425405 2.808496 2.431671 1.397539 0.000000 6 C 1.398841 2.425399 2.797357 2.419570 1.398519 7 H 4.478929 3.267706 2.164686 2.852657 4.186543 8 H 1.089550 2.156684 3.406385 3.887915 3.411187 9 H 2.158858 1.088133 2.163371 3.423758 3.896608 10 C 3.789711 2.521312 1.480571 2.475996 3.764776 11 C 4.297827 3.788822 2.493776 1.503937 2.542474 12 H 3.411489 3.897848 3.421507 2.161266 1.089365 13 H 2.159158 3.410298 3.886098 3.405568 2.157964 14 H 4.867281 4.618119 3.444750 2.196706 2.702038 15 S 4.769909 3.735559 2.644825 3.002227 4.235905 16 O 6.108941 4.954356 3.852239 4.255951 5.570134 17 O 4.882297 4.187428 2.900235 2.393711 3.489237 18 H 4.865068 4.205712 2.867383 2.183221 3.285719 19 H 4.070179 2.682540 2.178749 3.432771 4.601813 6 7 8 9 10 6 C 0.000000 7 H 4.845734 0.000000 8 H 2.159381 5.383752 0.000000 9 H 3.411065 3.503813 2.483948 0.000000 10 C 4.273540 1.106591 4.671651 2.754755 0.000000 11 C 3.814326 2.837697 5.386568 4.655382 2.796510 12 H 2.159598 4.946845 4.308688 4.985954 4.634923 13 H 1.088817 5.920568 2.485002 4.307752 5.361497 14 H 4.088083 3.926831 5.937469 5.569842 3.892868 15 S 4.974899 2.470244 5.684752 4.086138 1.845910 16 O 6.368783 2.834945 7.001635 5.131498 2.648708 17 O 4.601939 2.994664 5.924184 4.888042 2.716215 18 H 4.499453 2.446451 5.940412 4.960923 2.842478 19 H 4.851565 1.749389 4.763745 2.457668 1.102981 11 12 13 14 15 11 C 0.000000 12 H 2.771434 0.000000 13 H 4.694489 2.484216 0.000000 14 H 1.108697 2.477209 4.779938 0.000000 15 S 2.717860 4.875710 5.987469 3.582871 0.000000 16 O 3.662995 6.151422 7.400307 4.480566 1.457918 17 O 1.432283 3.791901 5.509834 1.993795 1.703194 18 H 1.106624 3.522841 5.403551 1.803294 3.098427 19 H 3.895888 5.556567 5.921859 4.986819 2.444405 16 17 18 19 16 O 0.000000 17 O 2.586985 0.000000 18 H 3.695190 2.079547 0.000000 19 H 2.968825 3.694207 3.909971 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2701058 0.7233131 0.5948275 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7372474036 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000497 -0.000211 -0.000074 Rot= 1.000000 -0.000090 0.000119 -0.000053 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) = -0.752859126354E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=8.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.43D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=7.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.67D-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 0.000870278 0.000154563 0.000971578 2 6 0.000579989 -0.000017307 -0.000189525 3 6 0.000138305 -0.000275033 -0.000960140 4 6 0.000005571 -0.000214856 -0.000771153 5 6 0.000179387 -0.000040634 -0.000029107 6 6 0.000667282 0.000225500 0.000979047 7 1 0.000044913 -0.000125109 -0.000089871 8 1 0.000084480 0.000042665 0.000164171 9 1 0.000059766 -0.000002907 -0.000027517 10 6 0.000126356 -0.000576049 -0.001143539 11 6 0.000018831 -0.000220383 -0.000575273 12 1 -0.000001314 -0.000002025 -0.000004241 13 1 0.000053187 0.000030744 0.000160593 14 1 -0.000001193 -0.000020198 -0.000055232 15 16 -0.002031140 0.000194839 0.000135769 16 8 -0.000426086 0.000999243 0.001825923 17 8 -0.000427730 -0.000107062 -0.000184477 18 1 0.000033397 -0.000015811 -0.000042421 19 1 0.000025721 -0.000030180 -0.000164584 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031140 RMS 0.000535335 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.009667564 at pt 36 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 7.53018 # 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 2.875567 -1.105015 -0.306580 2 6 0 1.631780 -1.559645 0.138836 3 6 0 0.622832 -0.636263 0.441789 4 6 0 0.873587 0.747498 0.319180 5 6 0 2.127148 1.193281 -0.108809 6 6 0 3.123357 0.266088 -0.430679 7 1 0 -1.045960 -0.747879 1.814202 8 1 0 3.654619 -1.822832 -0.561360 9 1 0 1.445369 -2.626956 0.239579 10 6 0 -0.751361 -1.060425 0.794118 11 6 0 -0.274887 1.688212 0.559392 12 1 0 2.324294 2.259992 -0.208840 13 1 0 4.093129 0.613201 -0.783587 14 1 0 -0.056030 2.737041 0.274041 15 16 0 -1.837434 -0.279124 -0.477114 16 8 0 -3.202563 -0.433767 0.011390 17 8 0 -1.357803 1.346153 -0.312787 18 1 0 -0.628835 1.666859 1.607772 19 1 0 -0.903143 -2.152979 0.781624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397173 0.000000 3 C 2.419628 1.400853 0.000000 4 C 2.798447 2.435219 1.411633 0.000000 5 C 2.425162 2.808081 2.431740 1.397610 0.000000 6 C 1.398829 2.425376 2.797868 2.419816 1.398471 7 H 4.472543 3.261304 2.163526 2.855854 4.187444 8 H 1.089539 2.156715 3.406756 3.887942 3.410998 9 H 2.158718 1.088141 2.163403 3.423480 3.896204 10 C 3.790532 2.521502 1.480694 2.476814 3.765671 11 C 4.298533 3.789567 2.494577 1.503873 2.541893 12 H 3.411265 3.897445 3.421489 2.161248 1.089378 13 H 2.159227 3.410332 3.886602 3.405817 2.157985 14 H 4.867523 4.618278 3.445022 2.196476 2.701117 15 S 4.787855 3.748942 2.650441 3.006272 4.245177 16 O 6.123344 4.965351 3.854853 4.255010 5.573827 17 O 4.891798 4.193475 2.902116 2.395177 3.494261 18 H 4.860953 4.204579 2.868895 2.182422 3.281215 19 H 4.069529 2.681614 2.178190 3.432694 4.601411 6 7 8 9 10 6 C 0.000000 7 H 4.842605 0.000000 8 H 2.159376 5.375338 0.000000 9 H 3.410951 3.495295 2.483728 0.000000 10 C 4.274717 1.106818 4.672392 2.754479 0.000000 11 C 3.814543 2.846689 5.387442 4.656418 2.799487 12 H 2.159484 4.949606 4.308537 4.985564 4.635811 13 H 1.088802 5.917034 2.485143 4.307682 5.362766 14 H 4.087878 3.936588 5.937951 5.570265 3.895473 15 S 4.990877 2.469067 5.705504 4.099116 1.845540 16 O 6.379850 2.828380 7.019864 5.144455 2.648349 17 O 4.610991 3.001050 5.935372 4.893718 2.717468 18 H 4.494039 2.459180 5.935576 4.960960 2.848706 19 H 4.851212 1.749548 4.762961 2.456415 1.103117 11 12 13 14 15 11 C 0.000000 12 H 2.769992 0.000000 13 H 4.694551 2.484156 0.000000 14 H 1.108768 2.475216 4.779623 0.000000 15 S 2.717777 4.882526 6.005143 3.582581 0.000000 16 O 3.657101 6.152315 7.413181 4.474782 1.458125 17 O 1.431925 3.795227 5.520103 1.993376 1.702521 18 H 1.106723 3.517507 5.396827 1.803395 3.097469 19 H 3.898568 5.556229 5.921518 4.988741 2.443083 16 17 18 19 16 O 0.000000 17 O 2.583862 0.000000 18 H 3.685802 2.079133 0.000000 19 H 2.972589 3.694371 3.917771 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2798285 0.7208210 0.5926217 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6516106483 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000469 -0.000211 -0.000092 Rot= 1.000000 -0.000107 0.000121 -0.000051 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) = -0.755651580525E-01 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.89D-03 Max=8.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=2.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.44D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.35D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.18D-08 Max=8.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.61D-09 Max=5.77D-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 0.000762074 0.000143922 0.000867865 2 6 0.000515309 -0.000005572 -0.000185115 3 6 0.000126221 -0.000236515 -0.000873801 4 6 0.000027373 -0.000183723 -0.000657466 5 6 0.000185514 -0.000028478 0.000042713 6 6 0.000600861 0.000209015 0.000910640 7 1 0.000039238 -0.000118677 -0.000090318 8 1 0.000072548 0.000038376 0.000144822 9 1 0.000052642 -0.000001664 -0.000027694 10 6 0.000103820 -0.000519926 -0.001095667 11 6 0.000017237 -0.000202091 -0.000532312 12 1 0.000002181 -0.000000828 0.000005553 13 1 0.000046725 0.000027657 0.000147039 14 1 -0.000000647 -0.000017444 -0.000048446 15 16 -0.001975545 0.000239558 0.000119762 16 8 -0.000343721 0.000821551 0.001805366 17 8 -0.000277584 -0.000126649 -0.000333916 18 1 0.000022460 -0.000016355 -0.000040038 19 1 0.000023293 -0.000022157 -0.000158987 ------------------------------------------------------------------- Cartesian Forces: Max 0.001975545 RMS 0.000502211 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 = 0.000000012 at pt 23 Maximum DWI gradient std dev = 0.010201340 at pt 71 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 7.79935 # 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 2.884675 -1.103143 -0.296630 2 6 0 1.637426 -1.560022 0.136663 3 6 0 0.624002 -0.638744 0.431582 4 6 0 0.873641 0.745358 0.311814 5 6 0 2.129309 1.193395 -0.107853 6 6 0 3.130573 0.268375 -0.419903 7 1 0 -1.041477 -0.763733 1.805035 8 1 0 3.667882 -1.819484 -0.542622 9 1 0 1.452250 -2.627728 0.235560 10 6 0 -0.749962 -1.066475 0.780868 11 6 0 -0.274707 1.685856 0.553053 12 1 0 2.324793 2.260468 -0.207388 13 1 0 4.102793 0.617404 -0.764033 14 1 0 -0.055977 2.734685 0.267387 15 16 0 -1.846071 -0.277927 -0.476796 16 8 0 -3.206078 -0.426838 0.028153 17 8 0 -1.359784 1.344917 -0.316434 18 1 0 -0.626288 1.664499 1.602308 19 1 0 -0.900007 -2.159268 0.759134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397180 0.000000 3 C 2.420042 1.400985 0.000000 4 C 2.798467 2.434917 1.411524 0.000000 5 C 2.424934 2.807675 2.431804 1.397698 0.000000 6 C 1.398830 2.425343 2.798355 2.420055 1.398416 7 H 4.466192 3.254852 2.162364 2.859151 4.188481 8 H 1.089527 2.156733 3.407114 3.887963 3.410817 9 H 2.158571 1.088149 2.163441 3.423202 3.895808 10 C 3.791165 2.521549 1.480787 2.477667 3.766569 11 C 4.299090 3.790165 2.495234 1.503807 2.541379 12 H 3.411058 3.897049 3.421462 2.161244 1.089388 13 H 2.159296 3.410348 3.887080 3.406060 2.158003 14 H 4.867698 4.618356 3.445193 2.196267 2.700344 15 S 4.805560 3.762293 2.656426 3.010955 4.254945 16 O 6.136787 4.975481 3.857093 4.254246 5.577635 17 O 4.899880 4.198480 2.903419 2.396321 3.498605 18 H 4.857229 4.203576 2.870323 2.181739 3.277180 19 H 4.068644 2.680510 2.177588 3.432605 4.600954 6 7 8 9 10 6 C 0.000000 7 H 4.839587 0.000000 8 H 2.159379 5.366951 0.000000 9 H 3.410838 3.486603 2.483516 0.000000 10 C 4.275772 1.107047 4.672900 2.754017 0.000000 11 C 3.814686 2.855851 5.388127 4.657272 2.802337 12 H 2.159370 4.952516 4.308397 4.985178 4.636736 13 H 1.088788 5.913643 2.485276 4.307604 5.363898 14 H 4.087683 3.946454 5.938325 5.570569 3.897961 15 S 5.006862 2.467819 5.725767 4.111927 1.845259 16 O 6.390401 2.820692 7.036801 5.156254 2.647305 17 O 4.618761 3.008049 5.944915 4.898382 2.718597 18 H 4.489154 2.471799 5.931169 4.961001 2.854519 19 H 4.850686 1.749697 4.761894 2.454934 1.103260 11 12 13 14 15 11 C 0.000000 12 H 2.768727 0.000000 13 H 4.694551 2.484109 0.000000 14 H 1.108824 2.473532 4.779339 0.000000 15 S 2.717759 4.890004 6.022716 3.582468 0.000000 16 O 3.651291 6.153668 7.425470 4.469406 1.458344 17 O 1.431656 3.798188 5.528957 1.993042 1.701709 18 H 1.106798 3.512700 5.390750 1.803488 3.095733 19 H 3.901083 5.555860 5.920977 4.990489 2.441722 16 17 18 19 16 O 0.000000 17 O 2.581987 0.000000 18 H 3.675182 2.078875 0.000000 19 H 2.975502 3.694260 3.925183 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2892146 0.7184167 0.5905064 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5705035985 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000437 -0.000209 -0.000108 Rot= 1.000000 -0.000124 0.000121 -0.000050 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) = -0.758251558809E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=2.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=9.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000665653 0.000135428 0.000771270 2 6 0.000455574 0.000002537 -0.000189768 3 6 0.000113053 -0.000204602 -0.000796879 4 6 0.000038892 -0.000157873 -0.000561396 5 6 0.000182501 -0.000017379 0.000104851 6 6 0.000540010 0.000195546 0.000854169 7 1 0.000034626 -0.000112309 -0.000089329 8 1 0.000062567 0.000034351 0.000126980 9 1 0.000046212 -0.000000738 -0.000029158 10 6 0.000086087 -0.000474423 -0.001039563 11 6 0.000009189 -0.000185239 -0.000498828 12 1 0.000004284 0.000000165 0.000014063 13 1 0.000040798 0.000025050 0.000136266 14 1 -0.000000720 -0.000015291 -0.000043405 15 16 -0.001888634 0.000246241 0.000113517 16 8 -0.000259545 0.000707405 0.001770650 17 8 -0.000165090 -0.000146955 -0.000453102 18 1 0.000013111 -0.000016118 -0.000038515 19 1 0.000021433 -0.000015798 -0.000151822 ------------------------------------------------------------------- Cartesian Forces: Max 0.001888634 RMS 0.000472471 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 = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.010800912 at pt 71 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 8.06855 # 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 2.893220 -1.101252 -0.287206 2 6 0 1.642724 -1.560308 0.134236 3 6 0 0.625114 -0.641049 0.421612 4 6 0 0.873801 0.743382 0.305102 5 6 0 2.131596 1.193613 -0.106096 6 6 0 3.137495 0.270694 -0.409058 7 1 0 -1.037336 -0.779702 1.795614 8 1 0 3.680218 -1.816158 -0.525077 9 1 0 1.458628 -2.628405 0.230991 10 6 0 -0.748661 -1.072391 0.767478 11 6 0 -0.274666 1.683545 0.546670 12 1 0 2.325649 2.261049 -0.204625 13 1 0 4.112045 0.621580 -0.744558 14 1 0 -0.056004 2.732420 0.260953 15 16 0 -1.854810 -0.276681 -0.476490 16 8 0 -3.209102 -0.420330 0.045704 17 8 0 -1.360903 1.343414 -0.321361 18 1 0 -0.624878 1.662030 1.596438 19 1 0 -0.896954 -2.165341 0.736259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397170 0.000000 3 C 2.420437 1.401126 0.000000 4 C 2.798492 2.434630 1.411407 0.000000 5 C 2.424722 2.807283 2.431861 1.397798 0.000000 6 C 1.398841 2.425299 2.798812 2.420282 1.398355 7 H 4.459911 3.248422 2.161214 2.862491 4.189583 8 H 1.089514 2.156742 3.407458 3.887984 3.410645 9 H 2.158420 1.088156 2.163485 3.422932 3.895425 10 C 3.791634 2.521464 1.480857 2.478550 3.767465 11 C 4.299528 3.790655 2.495792 1.503741 2.540912 12 H 3.410869 3.896663 3.421427 2.161249 1.089396 13 H 2.159365 3.410346 3.887528 3.406295 2.158016 14 H 4.867796 4.618359 3.445290 2.196078 2.699675 15 S 4.822813 3.775371 2.662587 3.016079 4.265019 16 O 6.149213 4.984737 3.858916 4.253424 5.581300 17 O 4.906640 4.202492 2.904197 2.397164 3.502331 18 H 4.853952 4.202798 2.871736 2.181169 3.273558 19 H 4.067577 2.679265 2.176961 3.432512 4.600462 6 7 8 9 10 6 C 0.000000 7 H 4.836644 0.000000 8 H 2.159389 5.358654 0.000000 9 H 3.410723 3.477871 2.483313 0.000000 10 C 4.276719 1.107278 4.673207 2.753384 0.000000 11 C 3.814761 2.865155 5.388662 4.657990 2.805105 12 H 2.159259 4.955481 4.308267 4.984801 4.637692 13 H 1.088774 5.910346 2.485400 4.307518 5.364910 14 H 4.087474 3.956412 5.938583 5.570768 3.900376 15 S 5.022676 2.466526 5.745336 4.124319 1.845041 16 O 6.400282 2.812099 7.052437 5.166975 2.645735 17 O 4.625365 3.015609 5.952923 4.902060 2.719655 18 H 4.484782 2.484320 5.927265 4.961177 2.859993 19 H 4.850030 1.749839 4.760609 2.453261 1.103406 11 12 13 14 15 11 C 0.000000 12 H 2.767597 0.000000 13 H 4.694494 2.484069 0.000000 14 H 1.108867 2.472089 4.779051 0.000000 15 S 2.717755 4.897981 6.040040 3.582486 0.000000 16 O 3.645295 6.155155 7.437021 4.464101 1.458571 17 O 1.431460 3.800835 5.536542 1.992784 1.700798 18 H 1.106853 3.508313 5.385279 1.803572 3.093277 19 H 3.903474 5.555480 5.920288 4.992111 2.440345 16 17 18 19 16 O 0.000000 17 O 2.580963 0.000000 18 H 3.663225 2.078750 0.000000 19 H 2.977912 3.693936 3.932264 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2982528 0.7161284 0.5885042 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4954913626 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000404 -0.000206 -0.000122 Rot= 1.000000 -0.000139 0.000122 -0.000049 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) = -0.760683784444E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.85D-03 Max=8.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.46D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.77D-06 Max=5.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.76D-08 Max=9.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-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 0.000580899 0.000128932 0.000682552 2 6 0.000402388 0.000008310 -0.000199077 3 6 0.000099968 -0.000177993 -0.000728176 4 6 0.000044091 -0.000136610 -0.000479521 5 6 0.000174087 -0.000007421 0.000157578 6 6 0.000484901 0.000184720 0.000805594 7 1 0.000030909 -0.000106060 -0.000087299 8 1 0.000054228 0.000030733 0.000110783 9 1 0.000040631 0.000000041 -0.000031224 10 6 0.000071911 -0.000436654 -0.000979150 11 6 -0.000001782 -0.000170476 -0.000471560 12 1 0.000005384 0.000000932 0.000021349 13 1 0.000035356 0.000022838 0.000127366 14 1 -0.000001157 -0.000013641 -0.000039590 15 16 -0.001787434 0.000229545 0.000115265 16 8 -0.000180420 0.000637136 0.001723106 17 8 -0.000079153 -0.000168082 -0.000546617 18 1 0.000005240 -0.000015456 -0.000037610 19 1 0.000019953 -0.000010795 -0.000143766 ------------------------------------------------------------------- Cartesian Forces: Max 0.001787434 RMS 0.000445385 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.011451497 at pt 71 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 8.33777 # 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 2.901207 -1.099332 -0.278348 2 6 0 1.647669 -1.560513 0.131502 3 6 0 0.626156 -0.643205 0.411893 4 6 0 0.874014 0.741551 0.299013 5 6 0 2.133941 1.193936 -0.103569 6 6 0 3.144105 0.273059 -0.398136 7 1 0 -1.033480 -0.795714 1.786050 8 1 0 3.691662 -1.812839 -0.508782 9 1 0 1.464515 -2.629002 0.225776 10 6 0 -0.747443 -1.078201 0.754081 11 6 0 -0.274800 1.681278 0.540223 12 1 0 2.326760 2.261740 -0.200593 13 1 0 4.120883 0.625759 -0.725105 14 1 0 -0.056153 2.730226 0.254648 15 16 0 -1.863543 -0.275482 -0.476163 16 8 0 -3.211608 -0.413981 0.063881 17 8 0 -1.361278 1.341615 -0.327461 18 1 0 -0.624559 1.659520 1.590177 19 1 0 -0.893956 -2.171219 0.713233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397147 0.000000 3 C 2.420814 1.401272 0.000000 4 C 2.798519 2.434359 1.411285 0.000000 5 C 2.424526 2.806904 2.431913 1.397905 0.000000 6 C 1.398859 2.425247 2.799241 2.420498 1.398290 7 H 4.453727 3.242069 2.160083 2.865833 4.190695 8 H 1.089501 2.156742 3.407787 3.888005 3.410483 9 H 2.158266 1.088164 2.163533 3.422672 3.895055 10 C 3.791966 2.521269 1.480909 2.479458 3.768361 11 C 4.299869 3.791062 2.496279 1.503676 2.540473 12 H 3.410695 3.896289 3.421387 2.161261 1.089402 13 H 2.159431 3.410329 3.887948 3.406520 2.158025 14 H 4.867810 4.618292 3.445331 2.195907 2.699077 15 S 4.839494 3.788031 2.668795 3.021502 4.275266 16 O 6.160627 4.993163 3.860322 4.252393 5.584651 17 O 4.912170 4.205563 2.904488 2.397724 3.505495 18 H 4.851151 4.202305 2.873183 2.180709 3.270300 19 H 4.066379 2.677916 2.176322 3.432424 4.599957 6 7 8 9 10 6 C 0.000000 7 H 4.833752 0.000000 8 H 2.159405 5.350492 0.000000 9 H 3.410608 3.469204 2.483119 0.000000 10 C 4.277576 1.107509 4.673347 2.752608 0.000000 11 C 3.814775 2.874572 5.389071 4.658605 2.807819 12 H 2.159150 4.958426 4.308147 4.984437 4.638678 13 H 1.088761 5.907109 2.485515 4.307427 5.365824 14 H 4.087230 3.966436 5.938719 5.570870 3.902747 15 S 5.038206 2.465208 5.764099 4.136151 1.844867 16 O 6.409412 2.802824 7.066815 5.176741 2.643798 17 O 4.630905 3.023665 5.959502 4.904791 2.720668 18 H 4.480902 2.496749 5.923906 4.961576 2.865183 19 H 4.849286 1.749977 4.759165 2.451442 1.103551 11 12 13 14 15 11 C 0.000000 12 H 2.766561 0.000000 13 H 4.694380 2.484033 0.000000 14 H 1.108897 2.470829 4.778737 0.000000 15 S 2.717730 4.906330 6.057026 3.582601 0.000000 16 O 3.638935 6.156537 7.447749 4.458624 1.458803 17 O 1.431322 3.803203 5.542983 1.992598 1.699819 18 H 1.106891 3.504256 5.380372 1.803645 3.090158 19 H 3.905767 5.555107 5.919502 4.993634 2.438971 16 17 18 19 16 O 0.000000 17 O 2.580501 0.000000 18 H 3.649905 2.078739 0.000000 19 H 2.980109 3.693431 3.939057 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3069457 0.7139689 0.5866263 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4273512569 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000371 -0.000201 -0.000135 Rot= 1.000000 -0.000154 0.000121 -0.000048 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) = -0.762967569785E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.82D-03 Max=8.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.47D-05 Max=1.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.88D-08 Max=9.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.32D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-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 0.000507146 0.000124078 0.000602080 2 6 0.000355858 0.000012561 -0.000209862 3 6 0.000087635 -0.000155760 -0.000666689 4 6 0.000045481 -0.000119062 -0.000409467 5 6 0.000162488 0.000001307 0.000201442 6 6 0.000435293 0.000175626 0.000762338 7 1 0.000027902 -0.000100006 -0.000084587 8 1 0.000047251 0.000027562 0.000096265 9 1 0.000035887 0.000000763 -0.000033422 10 6 0.000060375 -0.000404638 -0.000917606 11 6 -0.000013644 -0.000157823 -0.000448418 12 1 0.000005769 0.000001450 0.000027459 13 1 0.000030393 0.000020921 0.000119724 14 1 -0.000001791 -0.000012389 -0.000036632 15 16 -0.001681700 0.000200370 0.000122371 16 8 -0.000109001 0.000595613 0.001665623 17 8 -0.000012778 -0.000189131 -0.000618126 18 1 -0.000001282 -0.000014583 -0.000037133 19 1 0.000018719 -0.000006862 -0.000135360 ------------------------------------------------------------------- Cartesian Forces: Max 0.001681700 RMS 0.000420596 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012131496 at pt 71 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 8.60700 # 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 2.908659 -1.097377 -0.270071 2 6 0 1.652274 -1.560647 0.128435 3 6 0 0.627125 -0.645233 0.402428 4 6 0 0.874244 0.739846 0.293507 5 6 0 2.136294 1.194362 -0.100312 6 6 0 3.150397 0.275478 -0.387144 7 1 0 -1.029858 -0.811716 1.776427 8 1 0 3.702267 -1.809515 -0.493745 9 1 0 1.469944 -2.629529 0.219877 10 6 0 -0.746298 -1.083924 0.740770 11 6 0 -0.275128 1.679047 0.533705 12 1 0 2.328043 2.262540 -0.195356 13 1 0 4.129308 0.629962 -0.705652 14 1 0 -0.056449 2.728086 0.248405 15 16 0 -1.872201 -0.274396 -0.475790 16 8 0 -3.213588 -0.407600 0.082540 17 8 0 -1.361011 1.339499 -0.334621 18 1 0 -0.625266 1.657015 1.583549 19 1 0 -0.890996 -2.176922 0.690228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397114 0.000000 3 C 2.421174 1.401422 0.000000 4 C 2.798545 2.434101 1.411161 0.000000 5 C 2.424341 2.806541 2.431964 1.398016 0.000000 6 C 1.398883 2.425190 2.799649 2.420701 1.398222 7 H 4.447659 3.235831 2.158977 2.869147 4.191780 8 H 1.089488 2.156736 3.408104 3.888022 3.410327 9 H 2.158110 1.088171 2.163585 3.422422 3.894700 10 C 3.792188 2.520985 1.480951 2.480391 3.769263 11 C 4.300126 3.791404 2.496713 1.503613 2.540050 12 H 3.410534 3.895929 3.421347 2.161276 1.089406 13 H 2.159494 3.410302 3.888348 3.406733 2.158028 14 H 4.867736 4.618155 3.445327 2.195751 2.698525 15 S 4.855537 3.800191 2.674961 3.027122 4.285588 16 O 6.171064 5.000824 3.861331 4.251060 5.587572 17 O 4.916565 4.207749 2.904322 2.398019 3.508149 18 H 4.848836 4.202129 2.874696 2.180353 3.267362 19 H 4.065091 2.676496 2.175682 3.432346 4.599456 6 7 8 9 10 6 C 0.000000 7 H 4.830896 0.000000 8 H 2.159425 5.342498 0.000000 9 H 3.410493 3.460679 2.482931 0.000000 10 C 4.278363 1.107740 4.673354 2.751718 0.000000 11 C 3.814733 2.884074 5.389377 4.659141 2.810496 12 H 2.159043 4.961298 4.308034 4.984084 4.639691 13 H 1.088748 5.903909 2.485622 4.307331 5.366663 14 H 4.086939 3.976503 5.938733 5.570883 3.905091 15 S 5.053386 2.463886 5.782007 4.147353 1.844726 16 O 6.417749 2.793070 7.080008 5.185682 2.641629 17 O 4.635483 3.032147 5.964762 4.906624 2.721639 18 H 4.477489 2.509089 5.921108 4.962254 2.870134 19 H 4.848489 1.750114 4.757609 2.449514 1.103693 11 12 13 14 15 11 C 0.000000 12 H 2.765591 0.000000 13 H 4.694213 2.484002 0.000000 14 H 1.108918 2.469709 4.778379 0.000000 15 S 2.717658 4.914951 6.073616 3.582780 0.000000 16 O 3.632106 6.157642 7.457607 4.452816 1.459039 17 O 1.431232 3.805328 5.548396 1.992479 1.698794 18 H 1.106913 3.500458 5.375989 1.803707 3.086433 19 H 3.907978 5.554755 5.918659 4.995076 2.437615 16 17 18 19 16 O 0.000000 17 O 2.580392 0.000000 18 H 3.635254 2.078825 0.000000 19 H 2.982318 3.692757 3.945594 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3152995 0.7119418 0.5848774 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3663600467 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000339 -0.000195 -0.000146 Rot= 1.000000 -0.000166 0.000121 -0.000047 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) = -0.765118673174E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.79D-03 Max=8.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.95D-08 Max=9.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.31D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000443307 0.000120321 0.000529966 2 6 0.000315596 0.000015751 -0.000220057 3 6 0.000076351 -0.000137055 -0.000611555 4 6 0.000044458 -0.000104574 -0.000349529 5 6 0.000149193 0.000008674 0.000236961 6 6 0.000390717 0.000167560 0.000722825 7 1 0.000025438 -0.000094218 -0.000081485 8 1 0.000041396 0.000024825 0.000083407 9 1 0.000031897 0.000001475 -0.000035441 10 6 0.000050791 -0.000377016 -0.000857276 11 6 -0.000025226 -0.000146999 -0.000428115 12 1 0.000005653 0.000001721 0.000032459 13 1 0.000025895 0.000019214 0.000112951 14 1 -0.000002504 -0.000011435 -0.000034290 15 16 -0.001576771 0.000166218 0.000132398 16 8 -0.000045668 0.000571856 0.001601189 17 8 0.000038415 -0.000208949 -0.000670466 18 1 -0.000006584 -0.000013614 -0.000036940 19 1 0.000017648 -0.000003754 -0.000127000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001601189 RMS 0.000397836 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012824770 at pt 71 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 8.87624 # 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 2.915608 -1.095383 -0.262369 2 6 0 1.656560 -1.560714 0.125036 3 6 0 0.628018 -0.647154 0.393217 4 6 0 0.874464 0.738248 0.288545 5 6 0 2.138616 1.194881 -0.096381 6 6 0 3.156371 0.277952 -0.376096 7 1 0 -1.026429 -0.827674 1.766804 8 1 0 3.712094 -1.806178 -0.479938 9 1 0 1.474959 -2.629995 0.213299 10 6 0 -0.745215 -1.089577 0.727611 11 6 0 -0.275654 1.676850 0.527110 12 1 0 2.329429 2.263444 -0.189000 13 1 0 4.137325 0.634200 -0.686198 14 1 0 -0.056907 2.725984 0.242169 15 16 0 -1.880737 -0.273457 -0.475352 16 8 0 -3.215047 -0.401062 0.101551 17 8 0 -1.360189 1.337060 -0.342723 18 1 0 -0.626918 1.654552 1.576582 19 1 0 -0.888061 -2.182465 0.667359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397074 0.000000 3 C 2.421522 1.401575 0.000000 4 C 2.798566 2.433851 1.411039 0.000000 5 C 2.424166 2.806191 2.432017 1.398128 0.000000 6 C 1.398910 2.425130 2.800041 2.420892 1.398151 7 H 4.441718 3.229734 2.157897 2.872413 4.192814 8 H 1.089475 2.156725 3.408410 3.888034 3.410177 9 H 2.157953 1.088178 2.163640 3.422179 3.894357 10 C 3.792323 2.520633 1.480988 2.481347 3.770171 11 C 4.300315 3.791693 2.497107 1.503549 2.539633 12 H 3.410382 3.895581 3.421309 2.161295 1.089410 13 H 2.159556 3.410269 3.888732 3.406935 2.158028 14 H 4.867571 4.617951 3.445286 2.195609 2.698001 15 S 4.870918 3.811819 2.681028 3.032856 4.295909 16 O 6.180570 5.007784 3.861966 4.249364 5.589984 17 O 4.919927 4.209117 2.903736 2.398073 3.510347 18 H 4.846996 4.202284 2.876294 2.180092 3.264702 19 H 4.063747 2.675031 2.175047 3.432282 4.598972 6 7 8 9 10 6 C 0.000000 7 H 4.828068 0.000000 8 H 2.159447 5.334690 0.000000 9 H 3.410379 3.452344 2.482745 0.000000 10 C 4.279098 1.107969 4.673253 2.750741 0.000000 11 C 3.814642 2.893638 5.389598 4.659617 2.813148 12 H 2.158938 4.964067 4.307926 4.983744 4.640728 13 H 1.088736 5.900732 2.485721 4.307232 5.367444 14 H 4.086596 3.986599 5.938628 5.570813 3.907419 15 S 5.068171 2.462572 5.799052 4.157908 1.844608 16 O 6.425276 2.783005 7.092092 5.193918 2.639332 17 O 4.639196 3.040982 5.968822 4.907621 2.722568 18 H 4.474512 2.521356 5.918864 4.963242 2.874889 19 H 4.847668 1.750253 4.755976 2.447513 1.103830 11 12 13 14 15 11 C 0.000000 12 H 2.764664 0.000000 13 H 4.693998 2.483974 0.000000 14 H 1.108929 2.468694 4.777971 0.000000 15 S 2.717520 4.923755 6.089775 3.582993 0.000000 16 O 3.624755 6.158346 7.466571 4.446576 1.459276 17 O 1.431183 3.807244 5.552895 1.992424 1.697741 18 H 1.106921 3.496859 5.372085 1.803757 3.082160 19 H 3.910118 5.554431 5.917789 4.996447 2.436289 16 17 18 19 16 O 0.000000 17 O 2.580493 0.000000 18 H 3.619347 2.078995 0.000000 19 H 2.984694 3.691914 3.951909 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3233207 0.7100458 0.5832572 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3124796059 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000309 -0.000189 -0.000156 Rot= 1.000000 -0.000177 0.000120 -0.000047 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767150067272E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.76D-03 Max=8.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.86D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=9.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.30D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000388247 0.000117224 0.000466097 2 6 0.000280913 0.000018157 -0.000228382 3 6 0.000066206 -0.000121271 -0.000562128 4 6 0.000041876 -0.000092542 -0.000298447 5 6 0.000135104 0.000014591 0.000264722 6 6 0.000350669 0.000159944 0.000686062 7 1 0.000023388 -0.000088766 -0.000078224 8 1 0.000036457 0.000022489 0.000072147 9 1 0.000028560 0.000002190 -0.000037087 10 6 0.000042726 -0.000352844 -0.000799629 11 6 -0.000035815 -0.000137622 -0.000409844 12 1 0.000005195 0.000001765 0.000036406 13 1 0.000021830 0.000017648 0.000106796 14 1 -0.000003214 -0.000010705 -0.000032408 15 16 -0.001475222 0.000131932 0.000143366 16 8 0.000009933 0.000558186 0.001532348 17 8 0.000077251 -0.000226508 -0.000705938 18 1 -0.000010783 -0.000012604 -0.000036911 19 1 0.000016680 -0.000001262 -0.000118945 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532348 RMS 0.000376817 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.013526113 at pt 95 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 9.14549 # 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 2.922090 -1.093351 -0.255216 2 6 0 1.660554 -1.560721 0.121319 3 6 0 0.628835 -0.648984 0.384254 4 6 0 0.874654 0.736739 0.284077 5 6 0 2.140875 1.195485 -0.091837 6 6 0 3.162032 0.280479 -0.365006 7 1 0 -1.023161 -0.843568 1.757217 8 1 0 3.721212 -1.802826 -0.467297 9 1 0 1.479607 -2.630403 0.206077 10 6 0 -0.744189 -1.095172 0.714639 11 6 0 -0.276376 1.674681 0.520440 12 1 0 2.330859 2.264439 -0.181624 13 1 0 4.144941 0.638472 -0.666750 14 1 0 -0.057530 2.723907 0.235899 15 16 0 -1.889120 -0.272681 -0.474840 16 8 0 -3.215994 -0.394290 0.120808 17 8 0 -1.358900 1.334302 -0.351642 18 1 0 -0.629419 1.652161 1.569306 19 1 0 -0.885148 -2.187861 0.644691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397028 0.000000 3 C 2.421859 1.401728 0.000000 4 C 2.798582 2.433609 1.410918 0.000000 5 C 2.423997 2.805853 2.432075 1.398239 0.000000 6 C 1.398941 2.425070 2.800424 2.421070 1.398077 7 H 4.435908 3.223786 2.156846 2.875624 4.193788 8 H 1.089463 2.156710 3.408707 3.888039 3.410030 9 H 2.157795 1.088185 2.163697 3.421944 3.894027 10 C 3.792391 2.520229 1.481025 2.482325 3.771088 11 C 4.300445 3.791942 2.497473 1.503487 2.539215 12 H 3.410238 3.895245 3.421277 2.161314 1.089413 13 H 2.159615 3.410232 3.889107 3.407126 2.158025 14 H 4.867318 4.617681 3.445214 2.195478 2.697493 15 S 4.885640 3.822909 2.686958 3.038640 4.306165 16 O 6.189197 5.014108 3.862252 4.247268 5.591837 17 O 4.922364 4.209744 2.902767 2.397912 3.512149 18 H 4.845610 4.202767 2.877989 2.179919 3.262281 19 H 4.062370 2.673541 2.174424 3.432235 4.598513 6 7 8 9 10 6 C 0.000000 7 H 4.825262 0.000000 8 H 2.159469 5.327074 0.000000 9 H 3.410268 3.444222 2.482561 0.000000 10 C 4.279791 1.108197 4.673067 2.749698 0.000000 11 C 3.814507 2.903255 5.389749 4.660049 2.815786 12 H 2.158836 4.966716 4.307823 4.983415 4.641789 13 H 1.088724 5.897571 2.485813 4.307131 5.368180 14 H 4.086197 3.996716 5.938408 5.570666 3.909740 15 S 5.082537 2.461276 5.815258 4.167832 1.844510 16 O 6.431994 2.772762 7.103146 5.201552 2.636985 17 O 4.642148 3.050102 5.971808 4.907856 2.723448 18 H 4.471932 2.533576 5.917152 4.964549 2.879491 19 H 4.846840 1.750396 4.754295 2.445463 1.103962 11 12 13 14 15 11 C 0.000000 12 H 2.763763 0.000000 13 H 4.693740 2.483950 0.000000 14 H 1.108933 2.467760 4.777507 0.000000 15 S 2.717305 4.932664 6.105483 3.583213 0.000000 16 O 3.616864 6.158562 7.474638 4.439853 1.459514 17 O 1.431168 3.808987 5.556594 1.992429 1.696674 18 H 1.106918 3.493407 5.368615 1.803794 3.077400 19 H 3.912196 5.554141 5.916911 4.997753 2.435000 16 17 18 19 16 O 0.000000 17 O 2.580705 0.000000 18 H 3.602288 2.079234 0.000000 19 H 2.987340 3.690901 3.958040 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3310151 0.7082766 0.5817625 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2654583274 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000281 -0.000183 -0.000166 Rot= 1.000000 -0.000187 0.000118 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769072242207E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=8.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.35D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.40D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.92D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.29D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.57D-09 Max=5.77D-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 0.000340839 0.000114412 0.000410180 2 6 0.000251116 0.000019962 -0.000234177 3 6 0.000057188 -0.000107915 -0.000517771 4 6 0.000038301 -0.000082514 -0.000255235 5 6 0.000120823 0.000019037 0.000285301 6 6 0.000314656 0.000152434 0.000651416 7 1 0.000021662 -0.000083679 -0.000074981 8 1 0.000032258 0.000020508 0.000062396 9 1 0.000025771 0.000002904 -0.000038264 10 6 0.000035836 -0.000331434 -0.000745534 11 6 -0.000045014 -0.000129321 -0.000393072 12 1 0.000004506 0.000001610 0.000039362 13 1 0.000018162 0.000016177 0.000101104 14 1 -0.000003865 -0.000010136 -0.000030886 15 16 -0.001378587 0.000100335 0.000154228 16 8 0.000058850 0.000549467 0.001460737 17 8 0.000105702 -0.000241069 -0.000726519 18 1 -0.000013990 -0.000011574 -0.000036942 19 1 0.000015786 0.000000795 -0.000111343 ------------------------------------------------------------------- Cartesian Forces: Max 0.001460737 RMS 0.000357240 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 = 0.000000011 at pt 11 Maximum DWI gradient std dev = 0.014249561 at pt 95 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 9.41475 # 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 2.928146 -1.091283 -0.248574 2 6 0 1.664284 -1.560674 0.117313 3 6 0 0.629579 -0.650737 0.375524 4 6 0 0.874798 0.735306 0.280052 5 6 0 2.143046 1.196159 -0.086748 6 6 0 3.167389 0.283051 -0.353889 7 1 0 -1.020027 -0.859397 1.747685 8 1 0 3.729694 -1.799458 -0.455732 9 1 0 1.483939 -2.630759 0.198271 10 6 0 -0.743215 -1.100723 0.701867 11 6 0 -0.277282 1.672541 0.513692 12 1 0 2.332286 2.265511 -0.173338 13 1 0 4.152170 0.642775 -0.647316 14 1 0 -0.058312 2.721847 0.229552 15 16 0 -1.897333 -0.272066 -0.474249 16 8 0 -3.216439 -0.387243 0.140220 17 8 0 -1.357224 1.331240 -0.361250 18 1 0 -0.632665 1.649870 1.561751 19 1 0 -0.882252 -2.193124 0.622248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396978 0.000000 3 C 2.422187 1.401882 0.000000 4 C 2.798591 2.433371 1.410801 0.000000 5 C 2.423832 2.805527 2.432139 1.398350 0.000000 6 C 1.398972 2.425011 2.800800 2.421237 1.398001 7 H 4.430225 3.217985 2.155821 2.878782 4.194698 8 H 1.089452 2.156691 3.408997 3.888038 3.409886 9 H 2.157636 1.088191 2.163755 3.421714 3.893708 10 C 3.792403 2.519784 1.481065 2.483324 3.772014 11 C 4.300528 3.792159 2.497820 1.503424 2.538791 12 H 3.410100 3.894919 3.421252 2.161334 1.089415 13 H 2.159673 3.410194 3.889476 3.407307 2.158019 14 H 4.866980 4.617349 3.445115 2.195356 2.696989 15 S 4.899724 3.833481 2.692730 3.044417 4.316307 16 O 6.196996 5.019853 3.862208 4.244748 5.593100 17 O 4.923993 4.209715 2.901457 2.397567 3.513615 18 H 4.844644 4.203566 2.879789 2.179822 3.260058 19 H 4.060976 2.672041 2.173814 3.432204 4.598081 6 7 8 9 10 6 C 0.000000 7 H 4.822474 0.000000 8 H 2.159492 5.319644 0.000000 9 H 3.410158 3.436314 2.482377 0.000000 10 C 4.280453 1.108422 4.672813 2.748605 0.000000 11 C 3.814333 2.912923 5.389844 4.660448 2.818421 12 H 2.158737 4.969244 4.307723 4.983096 4.642869 13 H 1.088712 5.894419 2.485899 4.307029 5.368881 14 H 4.085740 4.006860 5.938081 5.570449 3.912060 15 S 5.096475 2.460003 5.830670 4.177166 1.844426 16 O 6.437911 2.762444 7.113247 5.208674 2.634642 17 O 4.644446 3.059445 5.973854 4.907413 2.724274 18 H 4.469707 2.545789 5.915934 4.966173 2.883988 19 H 4.846017 1.750547 4.752585 2.443387 1.104087 11 12 13 14 15 11 C 0.000000 12 H 2.762873 0.000000 13 H 4.693442 2.483930 0.000000 14 H 1.108930 2.466885 4.776986 0.000000 15 S 2.717000 4.941611 6.120733 3.583412 0.000000 16 O 3.608440 6.158228 7.481815 4.432627 1.459753 17 O 1.431183 3.810598 5.559608 1.992487 1.695605 18 H 1.106905 3.490055 5.365525 1.803821 3.072217 19 H 3.914222 5.553885 5.916040 4.999002 2.433754 16 17 18 19 16 O 0.000000 17 O 2.580957 0.000000 18 H 3.584197 2.079530 0.000000 19 H 2.990315 3.689716 3.964033 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3383889 0.7066281 0.5803880 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2249071116 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000255 -0.000177 -0.000174 Rot= 1.000000 -0.000196 0.000117 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770893397518E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.71D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.54D-04 Max=2.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.96D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000299993 0.000111565 0.000361729 2 6 0.000225574 0.000021305 -0.000237174 3 6 0.000049240 -0.000096541 -0.000477908 4 6 0.000034142 -0.000074172 -0.000219012 5 6 0.000106771 0.000022058 0.000299255 6 6 0.000282201 0.000144878 0.000618467 7 1 0.000020192 -0.000078960 -0.000071880 8 1 0.000028654 0.000018833 0.000054049 9 1 0.000023437 0.000003596 -0.000038939 10 6 0.000029861 -0.000312245 -0.000695334 11 6 -0.000052612 -0.000121772 -0.000377422 12 1 0.000003675 0.000001287 0.000041410 13 1 0.000014854 0.000014778 0.000095772 14 1 -0.000004422 -0.000009670 -0.000029646 15 16 -0.001287123 0.000072845 0.000164222 16 8 0.000101634 0.000542315 0.001387600 17 8 0.000125292 -0.000252134 -0.000734000 18 1 -0.000016307 -0.000010530 -0.000036928 19 1 0.000014945 0.000002564 -0.000104261 ------------------------------------------------------------------- Cartesian Forces: Max 0.001387600 RMS 0.000338784 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 = 0.000000018 at pt 37 Maximum DWI gradient std dev = 0.015002373 at pt 95 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 9.68401 # 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 2.933819 -1.089183 -0.242392 2 6 0 1.667782 -1.560579 0.113051 3 6 0 0.630253 -0.652426 0.367009 4 6 0 0.874883 0.733932 0.276410 5 6 0 2.145113 1.196889 -0.081186 6 6 0 3.172457 0.285659 -0.342753 7 1 0 -1.017005 -0.875174 1.738209 8 1 0 3.737612 -1.796075 -0.445132 9 1 0 1.488002 -2.631065 0.189947 10 6 0 -0.742288 -1.106243 0.689289 11 6 0 -0.278357 1.670428 0.506865 12 1 0 2.333669 2.266643 -0.164258 13 1 0 4.159027 0.647100 -0.627902 14 1 0 -0.059244 2.719794 0.223093 15 16 0 -1.905369 -0.271601 -0.473576 16 8 0 -3.216393 -0.379909 0.159720 17 8 0 -1.355241 1.327898 -0.371426 18 1 0 -0.636545 1.647702 1.553947 19 1 0 -0.879373 -2.198264 0.600023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396926 0.000000 3 C 2.422508 1.402035 0.000000 4 C 2.798593 2.433136 1.410688 0.000000 5 C 2.423669 2.805210 2.432211 1.398459 0.000000 6 C 1.399004 2.424953 2.801173 2.421395 1.397924 7 H 4.424658 3.212320 2.154823 2.881895 4.195550 8 H 1.089441 2.156670 3.409280 3.888030 3.409742 9 H 2.157476 1.088198 2.163815 3.421490 3.893397 10 C 3.792372 2.519308 1.481109 2.484342 3.772948 11 C 4.300572 3.792354 2.498155 1.503362 2.538356 12 H 3.409964 3.894603 3.421233 2.161353 1.089416 13 H 2.159729 3.410154 3.889841 3.407480 2.158012 14 H 4.866561 4.616960 3.444994 2.195241 2.696482 15 S 4.913210 3.843566 2.698331 3.050144 4.326296 16 O 6.204021 5.025069 3.861854 4.241792 5.593753 17 O 4.924933 4.209119 2.899854 2.397069 3.514809 18 H 4.844056 4.204660 2.881699 2.179792 3.257992 19 H 4.059577 2.670540 2.173219 3.432188 4.597677 6 7 8 9 10 6 C 0.000000 7 H 4.819702 0.000000 8 H 2.159514 5.312384 0.000000 9 H 3.410049 3.428604 2.482193 0.000000 10 C 4.281090 1.108645 4.672504 2.747475 0.000000 11 C 3.814125 2.922653 5.389893 4.660826 2.821065 12 H 2.158639 4.971661 4.307624 4.982786 4.643965 13 H 1.088701 5.891273 2.485980 4.306926 5.369552 14 H 4.085227 4.017048 5.937652 5.570166 3.914389 15 S 5.109987 2.458756 5.845346 4.185964 1.844353 16 O 6.443047 2.752130 7.122469 5.215356 2.632337 17 O 4.646195 3.068955 5.975097 4.906379 2.725044 18 H 4.467787 2.558048 5.915164 4.968102 2.888430 19 H 4.845207 1.750707 4.750859 2.441300 1.104206 11 12 13 14 15 11 C 0.000000 12 H 2.761985 0.000000 13 H 4.693109 2.483912 0.000000 14 H 1.108921 2.466054 4.776407 0.000000 15 S 2.716598 4.950536 6.135529 3.583569 0.000000 16 O 3.599506 6.157304 7.488118 4.424903 1.459993 17 O 1.431223 3.812114 5.562051 1.992595 1.694542 18 H 1.106885 3.486758 5.362758 1.803837 3.066674 19 H 3.916206 5.553662 5.915181 5.000198 2.432552 16 17 18 19 16 O 0.000000 17 O 2.581203 0.000000 18 H 3.565206 2.079870 0.000000 19 H 2.993650 3.688357 3.969936 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3454487 0.7050928 0.5791263 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1903416506 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000232 -0.000172 -0.000183 Rot= 1.000000 -0.000203 0.000116 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772619664518E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=8.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=6.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.46D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.99D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=1.00D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.27D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.72D-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 0.000264768 0.000108539 0.000320140 2 6 0.000203630 0.000022281 -0.000237343 3 6 0.000042285 -0.000086866 -0.000442013 4 6 0.000029746 -0.000067151 -0.000188980 5 6 0.000093150 0.000023763 0.000307236 6 6 0.000252926 0.000137135 0.000586863 7 1 0.000018935 -0.000074593 -0.000069010 8 1 0.000025527 0.000017408 0.000046977 9 1 0.000021478 0.000004255 -0.000039114 10 6 0.000024633 -0.000294842 -0.000649006 11 6 -0.000058501 -0.000114727 -0.000362560 12 1 0.000002762 0.000000839 0.000042623 13 1 0.000011853 0.000013425 0.000090726 14 1 -0.000004860 -0.000009271 -0.000028627 15 16 -0.001200907 0.000050005 0.000173079 16 8 0.000139000 0.000534609 0.001313600 17 8 0.000137266 -0.000259500 -0.000730094 18 1 -0.000017838 -0.000009476 -0.000036792 19 1 0.000014147 0.000004169 -0.000097703 ------------------------------------------------------------------- Cartesian Forces: Max 0.001313600 RMS 0.000321163 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 = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.015812226 at pt 95 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.95329 # 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 2.939153 -1.087058 -0.236610 2 6 0 1.671078 -1.560441 0.108570 3 6 0 0.630859 -0.654064 0.358684 4 6 0 0.874901 0.732605 0.273093 5 6 0 2.147061 1.197661 -0.075219 6 6 0 3.177250 0.288292 -0.331605 7 1 0 -1.014075 -0.890924 1.728778 8 1 0 3.745039 -1.792678 -0.435376 9 1 0 1.491842 -2.631324 0.181181 10 6 0 -0.741404 -1.111743 0.676887 11 6 0 -0.279585 1.668343 0.499954 12 1 0 2.334977 2.267816 -0.154498 13 1 0 4.165530 0.651435 -0.608506 14 1 0 -0.060310 2.717743 0.216486 15 16 0 -1.913226 -0.271271 -0.472823 16 8 0 -3.215868 -0.372291 0.179252 17 8 0 -1.353026 1.324303 -0.382050 18 1 0 -0.640949 1.645681 1.545919 19 1 0 -0.876510 -2.203294 0.577981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396873 0.000000 3 C 2.422824 1.402188 0.000000 4 C 2.798589 2.432904 1.410579 0.000000 5 C 2.423509 2.804900 2.432288 1.398567 0.000000 6 C 1.399036 2.424897 2.801543 2.421546 1.397846 7 H 4.419188 3.206770 2.153849 2.884977 4.196352 8 H 1.089431 2.156646 3.409558 3.888016 3.409600 9 H 2.157316 1.088204 2.163875 3.421269 3.893093 10 C 3.792306 2.518806 1.481158 2.485379 3.773889 11 C 4.300585 3.792534 2.498488 1.503300 2.537908 12 H 3.409831 3.894293 3.421222 2.161372 1.089417 13 H 2.159784 3.410115 3.890204 3.407645 2.158003 14 H 4.866064 4.616515 3.444854 2.195131 2.695966 15 S 4.926143 3.853208 2.703758 3.055783 4.336102 16 O 6.210323 5.029805 3.861205 4.238395 5.593792 17 O 4.925303 4.208047 2.898004 2.396451 3.515792 18 H 4.843800 4.206026 2.883721 2.179816 3.256043 19 H 4.058180 2.669047 2.172640 3.432185 4.597297 6 7 8 9 10 6 C 0.000000 7 H 4.816943 0.000000 8 H 2.159535 5.305270 0.000000 9 H 3.409943 3.421063 2.482008 0.000000 10 C 4.281706 1.108866 4.672148 2.746314 0.000000 11 C 3.813887 2.932461 5.389907 4.661191 2.823731 12 H 2.158542 4.973984 4.307526 4.982482 4.645077 13 H 1.088689 5.888130 2.486056 4.306822 5.370199 14 H 4.084658 4.027303 5.937129 5.569824 3.916736 15 S 5.123085 2.457537 5.859355 4.194290 1.844287 16 O 6.447426 2.741879 7.130882 5.221663 2.630095 17 O 4.647501 3.078589 5.975674 4.904843 2.725756 18 H 4.466122 2.570413 5.914789 4.970320 2.892869 19 H 4.844411 1.750877 4.749127 2.439211 1.104319 11 12 13 14 15 11 C 0.000000 12 H 2.761088 0.000000 13 H 4.692743 2.483896 0.000000 14 H 1.108908 2.465251 4.775769 0.000000 15 S 2.716097 4.959387 6.149885 3.583664 0.000000 16 O 3.590097 6.155764 7.493572 4.416701 1.460234 17 O 1.431283 3.813576 5.564036 1.992746 1.693493 18 H 1.106860 3.483476 5.360254 1.803844 3.060835 19 H 3.918160 5.553467 5.914338 5.001346 2.431396 16 17 18 19 16 O 0.000000 17 O 2.581409 0.000000 18 H 3.545447 2.080241 0.000000 19 H 2.997357 3.686823 3.975801 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3522018 0.7036626 0.5779696 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1612240121 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000212 -0.000168 -0.000190 Rot= 1.000000 -0.000209 0.000114 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774255399120E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=8.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.94D-04 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.58D-06 Max=6.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.00D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=1.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.26D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=5.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000234273 0.000105181 0.000284724 2 6 0.000184765 0.000022957 -0.000234830 3 6 0.000036217 -0.000078568 -0.000409562 4 6 0.000025359 -0.000061211 -0.000164363 5 6 0.000080145 0.000024289 0.000309870 6 6 0.000226456 0.000129208 0.000556324 7 1 0.000017856 -0.000070550 -0.000066422 8 1 0.000022787 0.000016182 0.000041042 9 1 0.000019828 0.000004862 -0.000038817 10 6 0.000020012 -0.000278843 -0.000606295 11 6 -0.000062674 -0.000108003 -0.000348194 12 1 0.000001813 0.000000302 0.000043086 13 1 0.000009117 0.000012107 0.000085909 14 1 -0.000005169 -0.000008908 -0.000027767 15 16 -0.001119684 0.000031801 0.000180708 16 8 0.000171452 0.000525056 0.001239148 17 8 0.000142752 -0.000263148 -0.000716454 18 1 -0.000018687 -0.000008419 -0.000036468 19 1 0.000013383 0.000005704 -0.000091636 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239148 RMS 0.000304130 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 = 0.000000020 at pt 41 Maximum DWI gradient std dev = 0.016704647 at pt 95 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 10.22257 # 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 2.944188 -1.084911 -0.231167 2 6 0 1.674201 -1.560267 0.103907 3 6 0 0.631403 -0.655662 0.350522 4 6 0 0.874845 0.731312 0.270040 5 6 0 2.148882 1.198459 -0.068915 6 6 0 3.181788 0.290940 -0.320446 7 1 0 -1.011218 -0.906678 1.719373 8 1 0 3.752041 -1.789270 -0.426333 9 1 0 1.495503 -2.631539 0.172046 10 6 0 -0.740558 -1.117236 0.664632 11 6 0 -0.280945 1.666289 0.492956 12 1 0 2.336185 2.269013 -0.144168 13 1 0 4.171703 0.655770 -0.589123 14 1 0 -0.061492 2.715690 0.209698 15 16 0 -1.920910 -0.271054 -0.471991 16 8 0 -3.214875 -0.364404 0.198778 17 8 0 -1.350648 1.320487 -0.393017 18 1 0 -0.645772 1.643824 1.537692 19 1 0 -0.873661 -2.208223 0.556073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396819 0.000000 3 C 2.423136 1.402340 0.000000 4 C 2.798581 2.432674 1.410474 0.000000 5 C 2.423348 2.804595 2.432371 1.398673 0.000000 6 C 1.399068 2.424842 2.801912 2.421691 1.397767 7 H 4.413797 3.201310 2.152897 2.888046 4.197118 8 H 1.089422 2.156622 3.409832 3.887998 3.409457 9 H 2.157157 1.088210 2.163935 3.421051 3.892795 10 C 3.792210 2.518284 1.481214 2.486435 3.774837 11 C 4.300573 3.792705 2.498824 1.503237 2.537444 12 H 3.409699 3.893989 3.421216 2.161390 1.089418 13 H 2.159837 3.410077 3.890566 3.407805 2.157993 14 H 4.865495 4.616019 3.444699 2.195023 2.695435 15 S 4.938576 3.862454 2.709014 3.061306 4.345704 16 O 6.215950 5.034099 3.860274 4.234558 5.593218 17 O 4.925216 4.206589 2.895953 2.395745 3.516624 18 H 4.843828 4.207637 2.885859 2.179884 3.254170 19 H 4.056790 2.667565 2.172076 3.432194 4.596940 6 7 8 9 10 6 C 0.000000 7 H 4.814192 0.000000 8 H 2.159555 5.298270 0.000000 9 H 3.409837 3.413652 2.481822 0.000000 10 C 4.282305 1.109085 4.671755 2.745129 0.000000 11 C 3.813623 2.942372 5.389894 4.661553 2.826433 12 H 2.158446 4.976234 4.307427 4.982183 4.646201 13 H 1.088678 5.884986 2.486129 4.306718 5.370825 14 H 4.084033 4.037654 5.936518 5.569427 3.919109 15 S 5.135789 2.456346 5.872772 4.202208 1.844225 16 O 6.451074 2.731735 7.138552 5.227646 2.627930 17 O 4.648463 3.088311 5.975713 4.902896 2.726412 18 H 4.464659 2.582948 5.914752 4.972804 2.897356 19 H 4.843631 1.751060 4.747396 2.437132 1.104425 11 12 13 14 15 11 C 0.000000 12 H 2.760176 0.000000 13 H 4.692346 2.483881 0.000000 14 H 1.108891 2.464466 4.775073 0.000000 15 S 2.715494 4.968125 6.163818 3.583682 0.000000 16 O 3.580252 6.153597 7.498205 4.408052 1.460476 17 O 1.431361 3.815019 5.565669 1.992933 1.692465 18 H 1.106832 3.480169 5.357952 1.803843 3.054761 19 H 3.920094 5.553295 5.913512 5.002451 2.430282 16 17 18 19 16 O 0.000000 17 O 2.581554 0.000000 18 H 3.525048 2.080634 0.000000 19 H 3.001435 3.685116 3.981680 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3586556 0.7023293 0.5769091 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1369935054 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000194 -0.000164 -0.000198 Rot= 1.000000 -0.000213 0.000113 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775803518337E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.62D-03 Max=7.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.86D-04 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.51D-06 Max=1.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.01D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.97D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.25D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.66D-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 0.000207734 0.000101429 0.000254741 2 6 0.000168486 0.000023381 -0.000229857 3 6 0.000030941 -0.000071398 -0.000380048 4 6 0.000021183 -0.000056115 -0.000144400 5 6 0.000067847 0.000023806 0.000307799 6 6 0.000202464 0.000121100 0.000526595 7 1 0.000016929 -0.000066783 -0.000064141 8 1 0.000020357 0.000015101 0.000036102 9 1 0.000018428 0.000005409 -0.000038088 10 6 0.000015885 -0.000263924 -0.000566826 11 6 -0.000065197 -0.000101470 -0.000334054 12 1 0.000000862 -0.000000288 0.000042881 13 1 0.000006603 0.000010814 0.000081271 14 1 -0.000005346 -0.000008561 -0.000027013 15 16 -0.001043066 0.000017918 0.000187124 16 8 0.000199395 0.000512915 0.001164493 17 8 0.000142805 -0.000263214 -0.000694661 18 1 -0.000018956 -0.000007364 -0.000035916 19 1 0.000012647 0.000007244 -0.000086001 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164493 RMS 0.000287490 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 = 0.000000018 at pt 43 Maximum DWI gradient std dev = 0.017706929 at pt 95 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 10.49186 # 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 2.948963 -1.082749 -0.226000 2 6 0 1.677180 -1.560061 0.099097 3 6 0 0.631890 -0.657228 0.342493 4 6 0 0.874710 0.730044 0.267194 5 6 0 2.150569 1.199271 -0.062334 6 6 0 3.186087 0.293592 -0.309273 7 1 0 -1.008416 -0.922474 1.709970 8 1 0 3.758684 -1.785854 -0.417876 9 1 0 1.499024 -2.631714 0.162611 10 6 0 -0.739747 -1.122733 0.652489 11 6 0 -0.282418 1.664267 0.485865 12 1 0 2.337272 2.270218 -0.133372 13 1 0 4.177565 0.660095 -0.569741 14 1 0 -0.062770 2.713632 0.202699 15 16 0 -1.928429 -0.270931 -0.471079 16 8 0 -3.213426 -0.356270 0.218269 17 8 0 -1.348172 1.316481 -0.404229 18 1 0 -0.650913 1.642150 1.529288 19 1 0 -0.870825 -2.213060 0.534237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396764 0.000000 3 C 2.423445 1.402491 0.000000 4 C 2.798569 2.432446 1.410373 0.000000 5 C 2.423187 2.804294 2.432459 1.398777 0.000000 6 C 1.399099 2.424788 2.802281 2.421831 1.397688 7 H 4.408460 3.195912 2.151965 2.891121 4.197862 8 H 1.089413 2.156596 3.410103 3.887977 3.409313 9 H 2.156997 1.088216 2.163995 3.420836 3.892500 10 C 3.792088 2.517744 1.481277 2.487511 3.775792 11 C 4.300544 3.792875 2.499170 1.503175 2.536960 12 H 3.409566 3.893687 3.421216 2.161407 1.089419 13 H 2.159890 3.410038 3.890928 3.407962 2.157982 14 H 4.864857 4.615475 3.444530 2.194915 2.694884 15 S 4.950563 3.871353 2.714104 3.066690 4.355088 16 O 6.220947 5.037989 3.859075 4.230287 5.592037 17 O 4.924779 4.204829 2.893746 2.394979 3.517359 18 H 4.844091 4.209467 2.888114 2.179987 3.252338 19 H 4.055409 2.666098 2.171528 3.432210 4.596598 6 7 8 9 10 6 C 0.000000 7 H 4.811446 0.000000 8 H 2.159574 5.291351 0.000000 9 H 3.409732 3.406329 2.481635 0.000000 10 C 4.282889 1.109302 4.671327 2.743920 0.000000 11 C 3.813335 2.952411 5.389860 4.661918 2.829184 12 H 2.158351 4.978436 4.307328 4.981888 4.647338 13 H 1.088667 5.881837 2.486200 4.306614 5.371432 14 H 4.083354 4.048133 5.935824 5.568979 3.921519 15 S 5.148120 2.455180 5.885667 4.209786 1.844163 16 O 6.454021 2.721732 7.145537 5.233347 2.625852 17 O 4.649175 3.098095 5.975337 4.900620 2.727014 18 H 4.463348 2.595717 5.914998 4.975534 2.901938 19 H 4.842866 1.751255 4.745669 2.435068 1.104526 11 12 13 14 15 11 C 0.000000 12 H 2.759241 0.000000 13 H 4.691920 2.483866 0.000000 14 H 1.108871 2.463689 4.774319 0.000000 15 S 2.714790 4.976715 6.177354 3.583612 0.000000 16 O 3.570011 6.150800 7.502046 4.398997 1.460719 17 O 1.431451 3.816475 5.567046 1.993151 1.691462 18 H 1.106802 3.476803 5.355796 1.803836 3.048507 19 H 3.922018 5.553141 5.912700 5.003515 2.429209 16 17 18 19 16 O 0.000000 17 O 2.581622 0.000000 18 H 3.504130 2.081038 0.000000 19 H 3.005875 3.683238 3.987622 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3648171 0.7010848 0.5759363 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1170931485 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000179 -0.000161 -0.000206 Rot= 1.000000 -0.000217 0.000113 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777265843925E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.78D-04 Max=9.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.45D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-06 Max=6.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.52D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=4.01D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.94D-08 Max=1.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.24D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.52D-09 Max=5.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000184467 0.000097245 0.000229444 2 6 0.000154362 0.000023594 -0.000222688 3 6 0.000026362 -0.000065135 -0.000352990 4 6 0.000017374 -0.000051665 -0.000128356 5 6 0.000056316 0.000022483 0.000301648 6 6 0.000180654 0.000112848 0.000497450 7 1 0.000016131 -0.000063245 -0.000062172 8 1 0.000018177 0.000014126 0.000032014 9 1 0.000017229 0.000005888 -0.000036977 10 6 0.000012155 -0.000249796 -0.000530151 11 6 -0.000066186 -0.000095044 -0.000319903 12 1 -0.000000065 -0.000000902 0.000042094 13 1 0.000004276 0.000009540 0.000076770 14 1 -0.000005399 -0.000008216 -0.000026310 15 16 -0.000970610 0.000007882 0.000192376 16 8 0.000223137 0.000497812 0.001089808 17 8 0.000138425 -0.000259935 -0.000666210 18 1 -0.000018743 -0.000006325 -0.000035116 19 1 0.000011935 0.000008844 -0.000080731 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089808 RMS 0.000271101 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 = 0.000000021 at pt 45 Maximum DWI gradient std dev = 0.018849255 at pt 95 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 10.76115 # 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 2.953516 -1.080578 -0.221049 2 6 0 1.680037 -1.559828 0.094174 3 6 0 0.632323 -0.658770 0.334570 4 6 0 0.874493 0.728790 0.264501 5 6 0 2.152118 1.200084 -0.055535 6 6 0 3.190165 0.296239 -0.298083 7 1 0 -1.005656 -0.938353 1.700537 8 1 0 3.765024 -1.782432 -0.409880 9 1 0 1.502438 -2.631850 0.152944 10 6 0 -0.738967 -1.128247 0.640421 11 6 0 -0.283987 1.662280 0.478675 12 1 0 2.338225 2.271417 -0.122204 13 1 0 4.183137 0.664398 -0.550348 14 1 0 -0.064125 2.711567 0.195466 15 16 0 -1.935794 -0.270879 -0.470090 16 8 0 -3.211530 -0.347916 0.237706 17 8 0 -1.345654 1.312319 -0.415601 18 1 0 -0.656281 1.640671 1.520727 19 1 0 -0.868000 -2.217812 0.512404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396708 0.000000 3 C 2.423752 1.402641 0.000000 4 C 2.798555 2.432218 1.410276 0.000000 5 C 2.423025 2.803995 2.432549 1.398880 0.000000 6 C 1.399129 2.424734 2.802650 2.421970 1.397608 7 H 4.403154 3.190545 2.151048 2.894223 4.198599 8 H 1.089404 2.156569 3.410372 3.887955 3.409168 9 H 2.156837 1.088222 2.164055 3.420623 3.892206 10 C 3.791943 2.517187 1.481347 2.488605 3.776752 11 C 4.300501 3.793047 2.499532 1.503113 2.536457 12 H 3.409432 3.893388 3.421219 2.161423 1.089420 13 H 2.159942 3.410000 3.891290 3.408115 2.157971 14 H 4.864155 4.614886 3.444352 2.194806 2.694312 15 S 4.962155 3.879951 2.719036 3.071917 4.364243 16 O 6.225355 5.041504 3.857618 4.225589 5.590261 17 O 4.924091 4.202845 2.891425 2.394180 3.518047 18 H 4.844545 4.211488 2.890484 2.180115 3.250512 19 H 4.054040 2.664649 2.170992 3.432230 4.596268 6 7 8 9 10 6 C 0.000000 7 H 4.808702 0.000000 8 H 2.159591 5.284478 0.000000 9 H 3.409627 3.399045 2.481446 0.000000 10 C 4.283460 1.109518 4.670870 2.742691 0.000000 11 C 3.813024 2.962608 5.389810 4.662292 2.831997 12 H 2.158255 4.980617 4.307228 4.981594 4.648486 13 H 1.088656 5.878679 2.486269 4.306510 5.372022 14 H 4.082622 4.058772 5.935053 5.568485 3.923973 15 S 5.160103 2.454038 5.898113 4.217083 1.844101 16 O 6.456292 2.711895 7.151888 5.238801 2.623864 17 O 4.649719 3.107920 5.974659 4.898096 2.727566 18 H 4.462143 2.608785 5.915473 4.978487 2.906662 19 H 4.842112 1.751463 4.743951 2.433026 1.104622 11 12 13 14 15 11 C 0.000000 12 H 2.758278 0.000000 13 H 4.691466 2.483852 0.000000 14 H 1.108850 2.462911 4.773508 0.000000 15 S 2.713987 4.985131 6.190517 3.583447 0.000000 16 O 3.559419 6.147375 7.505126 4.389576 1.460963 17 O 1.431551 3.817972 5.568257 1.993392 1.690489 18 H 1.106771 3.473345 5.353731 1.803824 3.042126 19 H 3.923942 5.552998 5.911901 5.004541 2.428173 16 17 18 19 16 O 0.000000 17 O 2.581605 0.000000 18 H 3.482803 2.081446 0.000000 19 H 3.010665 3.681192 3.993673 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3706919 0.6999215 0.5750429 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1009875629 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000166 -0.000159 -0.000213 Rot= 1.000000 -0.000220 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778643420732E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.55D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=9.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.43D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.01D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.90D-08 Max=1.05D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.22D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=5.60D-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 0.000163898 0.000092633 0.000208092 2 6 0.000142000 0.000023628 -0.000213609 3 6 0.000022395 -0.000059597 -0.000327942 4 6 0.000014046 -0.000047693 -0.000115533 5 6 0.000045586 0.000020500 0.000292026 6 6 0.000160758 0.000104494 0.000468704 7 1 0.000015441 -0.000059884 -0.000060506 8 1 0.000016198 0.000013219 0.000028644 9 1 0.000016188 0.000006295 -0.000035534 10 6 0.000008735 -0.000236222 -0.000495815 11 6 -0.000065804 -0.000088671 -0.000305543 12 1 -0.000000949 -0.000001518 0.000040806 13 1 0.000002108 0.000008285 0.000072366 14 1 -0.000005338 -0.000007865 -0.000025611 15 16 -0.000901876 0.000001144 0.000196534 16 8 0.000242949 0.000479641 0.001015223 17 8 0.000130560 -0.000253616 -0.000632485 18 1 -0.000018139 -0.000005317 -0.000034066 19 1 0.000011244 0.000010544 -0.000075752 ------------------------------------------------------------------- Cartesian Forces: Max 0.001015223 RMS 0.000254872 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 = 0.000000023 at pt 17 Maximum DWI gradient std dev = 0.020165861 at pt 95 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 11.03045 # 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 2.957877 -1.078403 -0.216256 2 6 0 1.682797 -1.559573 0.089170 3 6 0 0.632707 -0.660295 0.326724 4 6 0 0.874193 0.727543 0.261911 5 6 0 2.153529 1.200888 -0.048568 6 6 0 3.194039 0.298871 -0.286871 7 1 0 -1.002922 -0.954355 1.691044 8 1 0 3.771110 -1.779010 -0.402228 9 1 0 1.505775 -2.631951 0.143107 10 6 0 -0.738214 -1.133785 0.628387 11 6 0 -0.285632 1.660330 0.471382 12 1 0 2.339030 2.272597 -0.110752 13 1 0 4.188439 0.668671 -0.530931 14 1 0 -0.065538 2.709493 0.187978 15 16 0 -1.943015 -0.270880 -0.469025 16 8 0 -3.209198 -0.339372 0.257076 17 8 0 -1.343143 1.308032 -0.427062 18 1 0 -0.661796 1.639399 1.512026 19 1 0 -0.865186 -2.222480 0.490505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396653 0.000000 3 C 2.424058 1.402790 0.000000 4 C 2.798540 2.431991 1.410182 0.000000 5 C 2.422862 2.803695 2.432642 1.398983 0.000000 6 C 1.399157 2.424680 2.803020 2.422108 1.397527 7 H 4.397854 3.185181 2.150145 2.897373 4.199347 8 H 1.089396 2.156542 3.410640 3.887932 3.409022 9 H 2.156677 1.088228 2.164114 3.420411 3.891912 10 C 3.791778 2.516614 1.481424 2.489720 3.777717 11 C 4.300449 3.793227 2.499915 1.503052 2.535930 12 H 3.409296 3.893088 3.421225 2.161438 1.089421 13 H 2.159993 3.409962 3.891652 3.408268 2.157959 14 H 4.863394 4.614256 3.444164 2.194695 2.693715 15 S 4.973402 3.888293 2.723821 3.076975 4.373163 16 O 6.229207 5.044670 3.855914 4.220475 5.587903 17 O 4.923240 4.200711 2.889029 2.393373 3.518729 18 H 4.845146 4.213675 2.892970 2.180260 3.248662 19 H 4.052683 2.663219 2.170468 3.432249 4.595943 6 7 8 9 10 6 C 0.000000 7 H 4.805955 0.000000 8 H 2.159608 5.277615 0.000000 9 H 3.409521 3.391755 2.481258 0.000000 10 C 4.284019 1.109732 4.670384 2.741439 0.000000 11 C 3.812693 2.972989 5.389750 4.662680 2.834883 12 H 2.158159 4.982804 4.307125 4.981300 4.649645 13 H 1.088646 5.875511 2.486337 4.306404 5.372595 14 H 4.081840 4.069605 5.934211 5.567949 3.926479 15 S 5.171762 2.452919 5.910172 4.224158 1.844034 16 O 6.457915 2.702244 7.157648 5.244032 2.621970 17 O 4.650170 3.117775 5.973779 4.895395 2.728073 18 H 4.460999 2.622208 5.916126 4.981640 2.911564 19 H 4.841367 1.751687 4.742244 2.431010 1.104713 11 12 13 14 15 11 C 0.000000 12 H 2.757282 0.000000 13 H 4.690984 2.483836 0.000000 14 H 1.108829 2.462126 4.772641 0.000000 15 S 2.713090 4.993350 6.203331 3.583183 0.000000 16 O 3.548517 6.143331 7.507472 4.379835 1.461209 17 O 1.431658 3.819534 5.569379 1.993650 1.689548 18 H 1.106742 3.469771 5.351707 1.803810 3.035663 19 H 3.925871 5.552858 5.911110 5.005529 2.427170 16 17 18 19 16 O 0.000000 17 O 2.581500 0.000000 18 H 3.461169 2.081850 0.000000 19 H 3.015788 3.678980 3.999873 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3762843 0.6988323 0.5742212 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0881767939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000156 -0.000157 -0.000221 Rot= 1.000000 -0.000222 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779936791520E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.72D-06 Max=6.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.00D-07 Max=4.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.86D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.21D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.49D-09 Max=5.56D-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 0.000145495 0.000087595 0.000190005 2 6 0.000131099 0.000023505 -0.000202905 3 6 0.000018952 -0.000054601 -0.000304492 4 6 0.000011237 -0.000044074 -0.000105278 5 6 0.000035702 0.000018014 0.000279498 6 6 0.000142539 0.000096110 0.000440186 7 1 0.000014841 -0.000056653 -0.000059129 8 1 0.000014378 0.000012356 0.000025856 9 1 0.000015270 0.000006629 -0.000033813 10 6 0.000005574 -0.000223006 -0.000463361 11 6 -0.000064220 -0.000082329 -0.000290813 12 1 -0.000001775 -0.000002113 0.000039109 13 1 0.000000078 0.000007048 0.000068026 14 1 -0.000005178 -0.000007507 -0.000024875 15 16 -0.000836427 -0.000002854 0.000199626 16 8 0.000259016 0.000458475 0.000940885 17 8 0.000120082 -0.000244616 -0.000594752 18 1 -0.000017231 -0.000004350 -0.000032779 19 1 0.000010570 0.000012371 -0.000070992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000940885 RMS 0.000238748 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 = 0.000000027 at pt 15 Maximum DWI gradient std dev = 0.021693475 at pt 95 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 11.29975 # 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 2.962075 -1.076229 -0.211567 2 6 0 1.685477 -1.559300 0.084113 3 6 0 0.633046 -0.661809 0.318931 4 6 0 0.873810 0.726298 0.259380 5 6 0 2.154801 1.201673 -0.041482 6 6 0 3.197722 0.301481 -0.275632 7 1 0 -1.000205 -0.970521 1.681457 8 1 0 3.776985 -1.775591 -0.394813 9 1 0 1.509061 -2.632019 0.133155 10 6 0 -0.737486 -1.139356 0.616351 11 6 0 -0.287338 1.658422 0.463982 12 1 0 2.339681 2.273746 -0.099095 13 1 0 4.193487 0.672903 -0.511477 14 1 0 -0.066988 2.707411 0.180221 15 16 0 -1.950105 -0.270914 -0.467883 16 8 0 -3.206436 -0.330669 0.276371 17 8 0 -1.340684 1.303651 -0.438548 18 1 0 -0.667387 1.638342 1.503203 19 1 0 -0.862381 -2.227067 0.468470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396598 0.000000 3 C 2.424365 1.402940 0.000000 4 C 2.798525 2.431765 1.410090 0.000000 5 C 2.422696 2.803393 2.432735 1.399085 0.000000 6 C 1.399185 2.424625 2.803390 2.422246 1.397447 7 H 4.392537 3.179789 2.149254 2.900591 4.200120 8 H 1.089388 2.156515 3.410908 3.887910 3.408875 9 H 2.156517 1.088234 2.164173 3.420200 3.891616 10 C 3.791593 2.516024 1.481509 2.490856 3.778688 11 C 4.300391 3.793420 2.500323 1.502991 2.535381 12 H 3.409158 3.892787 3.421232 2.161453 1.089422 13 H 2.160043 3.409923 3.892014 3.408421 2.157947 14 H 4.862577 4.613588 3.443971 2.194579 2.693092 15 S 4.984349 3.896420 2.728469 3.081856 4.381847 16 O 6.232533 5.047506 3.853971 4.214959 5.584977 17 O 4.922305 4.198489 2.886593 2.392577 3.519443 18 H 4.845856 4.216005 2.895569 2.180414 3.246764 19 H 4.051338 2.661809 2.169954 3.432265 4.595617 6 7 8 9 10 6 C 0.000000 7 H 4.803205 0.000000 8 H 2.159624 5.270729 0.000000 9 H 3.409414 3.384410 2.481068 0.000000 10 C 4.284566 1.109946 4.669871 2.740163 0.000000 11 C 3.812343 2.983583 5.389684 4.663087 2.837853 12 H 2.158062 4.985025 4.307020 4.981004 4.650815 13 H 1.088635 5.872329 2.486405 4.306298 5.373153 14 H 4.081009 4.080661 5.933305 5.567375 3.929045 15 S 5.183118 2.451820 5.921904 4.231063 1.843963 16 O 6.458914 2.692793 7.162853 5.249061 2.620167 17 O 4.650593 3.127652 5.972787 4.892585 2.728542 18 H 4.459879 2.636041 5.916912 4.984972 2.916681 19 H 4.840628 1.751925 4.740550 2.429025 1.104800 11 12 13 14 15 11 C 0.000000 12 H 2.756249 0.000000 13 H 4.690476 2.483819 0.000000 14 H 1.108808 2.461329 4.771721 0.000000 15 S 2.712102 5.001356 6.215820 3.582818 0.000000 16 O 3.537346 6.138678 7.509110 4.369818 1.461456 17 O 1.431768 3.821178 5.570477 1.993921 1.688641 18 H 1.106716 3.466057 5.349683 1.803793 3.029159 19 H 3.927813 5.552716 5.910324 5.006478 2.426198 16 17 18 19 16 O 0.000000 17 O 2.581306 0.000000 18 H 3.439316 2.082245 0.000000 19 H 3.021229 3.676605 4.006256 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3815967 0.6978112 0.5734643 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0782035376 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000147 -0.000156 -0.000229 Rot= 1.000000 -0.000224 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781146219312E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.49D-03 Max=7.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=9.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=7.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.55D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.99D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.81D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.19D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=5.52D-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 0.000128864 0.000082183 0.000174513 2 6 0.000121337 0.000023255 -0.000190874 3 6 0.000015964 -0.000050041 -0.000282287 4 6 0.000009013 -0.000040683 -0.000097011 5 6 0.000026640 0.000015180 0.000264631 6 6 0.000125800 0.000087743 0.000411769 7 1 0.000014311 -0.000053506 -0.000058020 8 1 0.000012683 0.000011517 0.000023547 9 1 0.000014443 0.000006892 -0.000031855 10 6 0.000002629 -0.000210003 -0.000432350 11 6 -0.000061630 -0.000076016 -0.000275598 12 1 -0.000002529 -0.000002675 0.000037066 13 1 -0.000001826 0.000005833 0.000063730 14 1 -0.000004935 -0.000007140 -0.000024072 15 16 -0.000773864 -0.000004647 0.000201650 16 8 0.000271492 0.000434525 0.000866951 17 8 0.000107794 -0.000233324 -0.000554129 18 1 -0.000016096 -0.000003435 -0.000031281 19 1 0.000009911 0.000014345 -0.000066381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000866951 RMS 0.000222709 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 = 0.000000028 at pt 15 Maximum DWI gradient std dev = 0.023478550 at pt 95 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 11.56905 # 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 2.966131 -1.074063 -0.206935 2 6 0 1.688094 -1.559013 0.079031 3 6 0 0.633345 -0.663314 0.311169 4 6 0 0.873343 0.725049 0.256871 5 6 0 2.155934 1.202432 -0.034316 6 6 0 3.201227 0.304061 -0.264363 7 1 0 -0.997495 -0.986889 1.671743 8 1 0 3.782686 -1.772180 -0.387537 9 1 0 1.512317 -2.632057 0.123141 10 6 0 -0.736779 -1.144965 0.604275 11 6 0 -0.289090 1.656557 0.456473 12 1 0 2.340170 2.274856 -0.087303 13 1 0 4.198296 0.677087 -0.491978 14 1 0 -0.068460 2.705323 0.172183 15 16 0 -1.957073 -0.270964 -0.466665 16 8 0 -3.203253 -0.321841 0.295586 17 8 0 -1.338313 1.299204 -0.450009 18 1 0 -0.672991 1.637508 1.494273 19 1 0 -0.859584 -2.231571 0.446232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396543 0.000000 3 C 2.424672 1.403089 0.000000 4 C 2.798513 2.431539 1.410000 0.000000 5 C 2.422529 2.803088 2.432827 1.399186 0.000000 6 C 1.399211 2.424569 2.803760 2.422386 1.397366 7 H 4.387181 3.174342 2.148372 2.903899 4.200938 8 H 1.089380 2.156488 3.411176 3.887890 3.408725 9 H 2.156356 1.088241 2.164231 3.419990 3.891316 10 C 3.791389 2.515418 1.481600 2.492014 3.779664 11 C 4.300332 3.793627 2.500760 1.502931 2.534807 12 H 3.409017 3.892483 3.421239 2.161467 1.089424 13 H 2.160094 3.409883 3.892376 3.408575 2.157935 14 H 4.861710 4.612886 3.443772 2.194459 2.692443 15 S 4.995034 3.904369 2.732990 3.086552 4.390290 16 O 6.235356 5.050026 3.851796 4.209051 5.581498 17 O 4.921353 4.196239 2.884147 2.391811 3.520217 18 H 4.846641 4.218457 2.898281 2.180572 3.244794 19 H 4.050006 2.660420 2.169449 3.432272 4.595286 6 7 8 9 10 6 C 0.000000 7 H 4.800450 0.000000 8 H 2.159640 5.263787 0.000000 9 H 3.409305 3.376967 2.480878 0.000000 10 C 4.285102 1.110158 4.669331 2.738862 0.000000 11 C 3.811976 2.994415 5.389615 4.663517 2.840915 12 H 2.157963 4.987307 4.306913 4.980705 4.651997 13 H 1.088625 5.869135 2.486473 4.306192 5.373696 14 H 4.080133 4.091969 5.932339 5.566766 3.931675 15 S 5.194193 2.450740 5.933359 4.237842 1.843884 16 O 6.459308 2.683555 7.167530 5.253897 2.618457 17 O 4.651043 3.137548 5.971762 4.889725 2.728978 18 H 4.458749 2.650332 5.917790 4.988463 2.922041 19 H 4.839892 1.752178 4.738869 2.427075 1.104884 11 12 13 14 15 11 C 0.000000 12 H 2.755176 0.000000 13 H 4.689942 2.483799 0.000000 14 H 1.108787 2.460515 4.770750 0.000000 15 S 2.711031 5.009133 6.228002 3.582355 0.000000 16 O 3.525945 6.133431 7.510062 4.359573 1.461704 17 O 1.431880 3.822917 5.571609 1.994197 1.687770 18 H 1.106694 3.462186 5.347619 1.803775 3.022650 19 H 3.929771 5.552564 5.909541 5.007384 2.425251 16 17 18 19 16 O 0.000000 17 O 2.581026 0.000000 18 H 3.417327 2.082627 0.000000 19 H 3.026970 3.674071 4.012852 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3866292 0.6968529 0.5727660 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0706565837 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000140 -0.000156 -0.000236 Rot= 1.000000 -0.000225 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782271859723E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=7.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=9.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.86D-06 Max=7.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.97D-07 Max=4.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.76D-08 Max=1.07D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.18D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.45D-09 Max=5.51D-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 0.000113656 0.000076440 0.000161040 2 6 0.000112481 0.000022899 -0.000177785 3 6 0.000013359 -0.000045808 -0.000261023 4 6 0.000007374 -0.000037440 -0.000090194 5 6 0.000018421 0.000012132 0.000247916 6 6 0.000110369 0.000079465 0.000383378 7 1 0.000013838 -0.000050403 -0.000057155 8 1 0.000011083 0.000010693 0.000021606 9 1 0.000013681 0.000007084 -0.000029719 10 6 -0.000000150 -0.000197090 -0.000402419 11 6 -0.000058223 -0.000069744 -0.000259836 12 1 -0.000003206 -0.000003193 0.000034756 13 1 -0.000003616 0.000004646 0.000059449 14 1 -0.000004629 -0.000006767 -0.000023175 15 16 -0.000713869 -0.000004757 0.000202677 16 8 0.000280565 0.000408104 0.000793548 17 8 0.000094400 -0.000220148 -0.000511607 18 1 -0.000014800 -0.000002585 -0.000029600 19 1 0.000009267 0.000016474 -0.000061858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793548 RMS 0.000206762 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.025584956 at pt 95 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 11.83835 # 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 2.970065 -1.071909 -0.202315 2 6 0 1.690661 -1.558715 0.073949 3 6 0 0.633606 -0.664814 0.303420 4 6 0 0.872796 0.723792 0.254349 5 6 0 2.156929 1.203158 -0.027108 6 6 0 3.204563 0.306603 -0.253061 7 1 0 -0.994785 -1.003493 1.661869 8 1 0 3.788241 -1.768785 -0.380315 9 1 0 1.515560 -2.632068 0.113115 10 6 0 -0.736093 -1.150618 0.592125 11 6 0 -0.290874 1.654739 0.448855 12 1 0 2.340495 2.275919 -0.075439 13 1 0 4.202875 0.681213 -0.472428 14 1 0 -0.069936 2.703229 0.163861 15 16 0 -1.963931 -0.271014 -0.465371 16 8 0 -3.199653 -0.312919 0.314718 17 8 0 -1.336061 1.294718 -0.461401 18 1 0 -0.678556 1.636902 1.485250 19 1 0 -0.856794 -2.235985 0.423728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396487 0.000000 3 C 2.424981 1.403239 0.000000 4 C 2.798504 2.431314 1.409910 0.000000 5 C 2.422358 2.802778 2.432917 1.399289 0.000000 6 C 1.399236 2.424510 2.804130 2.422530 1.397284 7 H 4.381769 3.168814 2.147497 2.907315 4.201816 8 H 1.089372 2.156461 3.411446 3.887873 3.408575 9 H 2.156195 1.088247 2.164289 3.419779 3.891013 10 C 3.791165 2.514793 1.481698 2.493196 3.780646 11 C 4.300274 3.793854 2.501229 1.502872 2.534207 12 H 3.408873 3.892174 3.421245 2.161481 1.089425 13 H 2.160143 3.409842 3.892738 3.408731 2.157923 14 H 4.860798 4.612153 3.443568 2.194334 2.691767 15 S 5.005492 3.912171 2.737392 3.091060 4.398494 16 O 6.237693 5.052242 3.849394 4.202767 5.577482 17 O 4.920444 4.194011 2.881719 2.391088 3.521076 18 H 4.847470 4.221010 2.901101 2.180729 3.242736 19 H 4.048685 2.659054 2.168950 3.432266 4.594942 6 7 8 9 10 6 C 0.000000 7 H 4.797691 0.000000 8 H 2.159655 5.256760 0.000000 9 H 3.409195 3.369381 2.480687 0.000000 10 C 4.285627 1.110369 4.668765 2.737533 0.000000 11 C 3.811593 3.005510 5.389547 4.663973 2.844077 12 H 2.157862 4.989677 4.306803 4.980403 4.653191 13 H 1.088614 5.865929 2.486543 4.306084 5.374224 14 H 4.079213 4.103555 5.931320 5.566127 3.934375 15 S 5.205003 2.449677 5.944580 4.244535 1.843797 16 O 6.459115 2.674538 7.171700 5.258548 2.616835 17 O 4.651564 3.147462 5.970770 4.886866 2.729386 18 H 4.457581 2.665122 5.918725 4.992094 2.927669 19 H 4.839155 1.752448 4.737205 2.425165 1.104966 11 12 13 14 15 11 C 0.000000 12 H 2.754061 0.000000 13 H 4.689381 2.483777 0.000000 14 H 1.108768 2.459681 4.769730 0.000000 15 S 2.709881 5.016672 6.239895 3.581797 0.000000 16 O 3.514352 6.127605 7.510348 4.349142 1.461952 17 O 1.431990 3.824759 5.572820 1.994474 1.686936 18 H 1.106676 3.458144 5.345485 1.803758 3.016166 19 H 3.931747 5.552396 5.908756 5.008245 2.424327 16 17 18 19 16 O 0.000000 17 O 2.580665 0.000000 18 H 3.395273 2.082992 0.000000 19 H 3.032995 3.671378 4.019683 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3913805 0.6959528 0.5721209 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0651737144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000134 -0.000156 -0.000244 Rot= 1.000000 -0.000226 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783313888635E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.42D-03 Max=7.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.37D-04 Max=9.27D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.96D-07 Max=4.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.71D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.16D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.43D-09 Max=5.51D-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 0.000099617 0.000070451 0.000149068 2 6 0.000104290 0.000022466 -0.000163911 3 6 0.000011081 -0.000041855 -0.000240434 4 6 0.000006312 -0.000034263 -0.000084396 5 6 0.000011031 0.000008988 0.000229852 6 6 0.000096116 0.000071319 0.000354955 7 1 0.000013413 -0.000047315 -0.000056512 8 1 0.000009553 0.000009876 0.000019942 9 1 0.000012960 0.000007212 -0.000027448 10 6 -0.000002786 -0.000184173 -0.000373239 11 6 -0.000054185 -0.000063545 -0.000243503 12 1 -0.000003798 -0.000003657 0.000032239 13 1 -0.000005301 0.000003493 0.000055169 14 1 -0.000004275 -0.000006390 -0.000022171 15 16 -0.000656125 -0.000003680 0.000202705 16 8 0.000286344 0.000379600 0.000720852 17 8 0.000080520 -0.000205485 -0.000468032 18 1 -0.000013400 -0.000001808 -0.000027773 19 1 0.000008633 0.000018765 -0.000057363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000720852 RMS 0.000190928 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.028093483 at pt 143 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 12.10765 # 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 2.973892 -1.069775 -0.197671 2 6 0 1.693189 -1.558410 0.068890 3 6 0 0.633833 -0.666311 0.295667 4 6 0 0.872168 0.722526 0.251787 5 6 0 2.157789 1.203846 -0.019891 6 6 0 3.207740 0.309103 -0.241724 7 1 0 -0.992070 -1.020365 1.651803 8 1 0 3.793673 -1.765411 -0.373071 9 1 0 1.518803 -2.632055 0.103120 10 6 0 -0.735424 -1.156316 0.579872 11 6 0 -0.292678 1.652973 0.441127 12 1 0 2.340652 2.276929 -0.063560 13 1 0 4.207235 0.685274 -0.452824 14 1 0 -0.071401 2.701132 0.155249 15 16 0 -1.970686 -0.271051 -0.464001 16 8 0 -3.195642 -0.303936 0.333766 17 8 0 -1.333954 1.290219 -0.472689 18 1 0 -0.684037 1.636527 1.476149 19 1 0 -0.854010 -2.240304 0.400900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396431 0.000000 3 C 2.425293 1.403390 0.000000 4 C 2.798499 2.431089 1.409822 0.000000 5 C 2.422186 2.802462 2.433004 1.399392 0.000000 6 C 1.399260 2.424448 2.804500 2.422678 1.397202 7 H 4.376283 3.163182 2.146630 2.910859 4.202771 8 H 1.089364 2.156435 3.411718 3.887861 3.408422 9 H 2.156033 1.088254 2.164346 3.419569 3.890703 10 C 3.790922 2.514149 1.481803 2.494402 3.781635 11 C 4.300221 3.794102 2.501731 1.502814 2.533582 12 H 3.408725 3.891860 3.421248 2.161494 1.089428 13 H 2.160193 3.409799 3.893100 3.408890 2.157911 14 H 4.859846 4.611392 3.443362 2.194203 2.691064 15 S 5.015749 3.919853 2.741686 3.095378 4.406456 16 O 6.239558 5.054160 3.846770 4.196120 5.572943 17 O 4.919628 4.191848 2.879334 2.390422 3.522038 18 H 4.848318 4.223648 2.904028 2.180880 3.240574 19 H 4.047377 2.657712 2.168456 3.432243 4.594580 6 7 8 9 10 6 C 0.000000 7 H 4.794928 0.000000 8 H 2.159670 5.249623 0.000000 9 H 3.409081 3.361613 2.480497 0.000000 10 C 4.286142 1.110580 4.668170 2.736172 0.000000 11 C 3.811194 3.016889 5.389483 4.664459 2.847346 12 H 2.157759 4.992159 4.306690 4.980095 4.654398 13 H 1.088604 5.862715 2.486614 4.305974 5.374737 14 H 4.078254 4.115440 5.930255 5.565460 3.937148 15 S 5.215561 2.448629 5.955603 4.251176 1.843701 16 O 6.458352 2.665750 7.175378 5.263014 2.615299 17 O 4.652195 3.157396 5.969870 4.884056 2.729772 18 H 4.456352 2.680450 5.919686 4.995848 2.933586 19 H 4.838414 1.752733 4.735558 2.423299 1.105045 11 12 13 14 15 11 C 0.000000 12 H 2.752900 0.000000 13 H 4.688796 2.483752 0.000000 14 H 1.108750 2.458826 4.768665 0.000000 15 S 2.708659 5.023961 6.251511 3.581149 0.000000 16 O 3.502602 6.121216 7.509983 4.338570 1.462201 17 O 1.432098 3.826710 5.574148 1.994749 1.686139 18 H 1.106663 3.453920 5.343254 1.803742 3.009734 19 H 3.933741 5.552205 5.907965 5.009053 2.423423 16 17 18 19 16 O 0.000000 17 O 2.580229 0.000000 18 H 3.373217 2.083336 0.000000 19 H 3.039288 3.668528 4.026769 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3958471 0.6951072 0.5715244 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0614403973 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000130 -0.000157 -0.000252 Rot= 1.000000 -0.000226 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784272591565E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.39D-03 Max=7.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.29D-04 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.96D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.94D-07 Max=4.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.66D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.14D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.40D-09 Max=5.52D-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 0.000086496 0.000064255 0.000138129 2 6 0.000096645 0.000021962 -0.000149519 3 6 0.000009088 -0.000038081 -0.000220353 4 6 0.000005786 -0.000031134 -0.000079218 5 6 0.000004492 0.000005837 0.000210846 6 6 0.000082909 0.000063419 0.000326498 7 1 0.000013024 -0.000044198 -0.000056064 8 1 0.000008082 0.000009064 0.000018477 9 1 0.000012267 0.000007278 -0.000025078 10 6 -0.000005338 -0.000171243 -0.000344517 11 6 -0.000049660 -0.000057437 -0.000226585 12 1 -0.000004300 -0.000004063 0.000029571 13 1 -0.000006874 0.000002380 0.000050895 14 1 -0.000003894 -0.000006014 -0.000021052 15 16 -0.000600449 -0.000001793 0.000201825 16 8 0.000289007 0.000349433 0.000648983 17 8 0.000066654 -0.000189769 -0.000424156 18 1 -0.000011954 -0.000001111 -0.000025828 19 1 0.000008018 0.000021215 -0.000052852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000648983 RMS 0.000175249 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 = 0.000000032 at pt 11 Maximum DWI gradient std dev = 0.031108208 at pt 143 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 12.37695 # 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 2.977624 -1.067665 -0.192969 2 6 0 1.695686 -1.558100 0.063878 3 6 0 0.634027 -0.667805 0.287899 4 6 0 0.871464 0.721249 0.249162 5 6 0 2.158514 1.204492 -0.012692 6 6 0 3.210763 0.311553 -0.230355 7 1 0 -0.989347 -1.037535 1.641514 8 1 0 3.798999 -1.762065 -0.365739 9 1 0 1.522055 -2.632020 0.093198 10 6 0 -0.734773 -1.162062 0.567486 11 6 0 -0.294492 1.651262 0.433292 12 1 0 2.340642 2.277882 -0.051714 13 1 0 4.211381 0.689263 -0.433168 14 1 0 -0.072842 2.699035 0.146350 15 16 0 -1.977344 -0.271062 -0.462554 16 8 0 -3.191223 -0.294924 0.352728 17 8 0 -1.332012 1.285728 -0.483845 18 1 0 -0.689399 1.636387 1.466981 19 1 0 -0.851231 -2.244518 0.377693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396374 0.000000 3 C 2.425606 1.403542 0.000000 4 C 2.798500 2.430865 1.409733 0.000000 5 C 2.422011 2.802139 2.433086 1.399496 0.000000 6 C 1.399283 2.424383 2.804870 2.422830 1.397120 7 H 4.370708 3.157424 2.145767 2.914547 4.203821 8 H 1.089357 2.156408 3.411992 3.887854 3.408268 9 H 2.155871 1.088261 2.164404 3.419358 3.890387 10 C 3.790658 2.513483 1.481915 2.495633 3.782630 11 C 4.300175 3.794374 2.502270 1.502758 2.532932 12 H 3.408574 3.891540 3.421248 2.161507 1.089431 13 H 2.160242 3.409753 3.893460 3.409053 2.157898 14 H 4.858858 4.610606 3.443154 2.194065 2.690335 15 S 5.025829 3.927435 2.745878 3.099505 4.414177 16 O 6.240960 5.055782 3.843928 4.189125 5.567896 17 O 4.918945 4.189787 2.877010 2.389820 3.523117 18 H 4.849163 4.226355 2.907059 2.181021 3.238298 19 H 4.046080 2.656395 2.167966 3.432196 4.594195 6 7 8 9 10 6 C 0.000000 7 H 4.792166 0.000000 8 H 2.159686 5.242352 0.000000 9 H 3.408965 3.353626 2.480306 0.000000 10 C 4.286647 1.110789 4.667547 2.734776 0.000000 11 C 3.810782 3.028573 5.389426 4.664977 2.850727 12 H 2.157654 4.994781 4.306575 4.979781 4.655619 13 H 1.088593 5.859497 2.486688 4.305863 5.375235 14 H 4.077259 4.127645 5.929148 5.564770 3.939997 15 S 5.225880 2.447596 5.966456 4.257790 1.843596 16 O 6.457030 2.657198 7.178572 5.267292 2.613847 17 O 4.652964 3.167353 5.969109 4.881334 2.730140 18 H 4.455042 2.696347 5.920646 4.999710 2.939807 19 H 4.837666 1.753034 4.733929 2.421483 1.105122 11 12 13 14 15 11 C 0.000000 12 H 2.751693 0.000000 13 H 4.688186 2.483724 0.000000 14 H 1.108735 2.457947 4.767557 0.000000 15 S 2.707372 5.030995 6.262860 3.580415 0.000000 16 O 3.490728 6.114281 7.508982 4.327896 1.462449 17 O 1.432201 3.828771 5.575621 1.995016 1.685380 18 H 1.106656 3.449507 5.340904 1.803727 3.003377 19 H 3.935752 5.551985 5.907166 5.009803 2.422534 16 17 18 19 16 O 0.000000 17 O 2.579726 0.000000 18 H 3.351216 2.083659 0.000000 19 H 3.045834 3.665520 4.034124 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4000248 0.6943133 0.5709729 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0591875732 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000126 -0.000158 -0.000261 Rot= 1.000000 -0.000227 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785148424669E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.35D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.36D-03 Max=7.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.21D-04 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.92D-07 Max=4.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.60D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.13D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.38D-09 Max=5.52D-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 0.000074149 0.000057945 0.000127843 2 6 0.000089384 0.000021412 -0.000134832 3 6 0.000007339 -0.000034486 -0.000200601 4 6 0.000005753 -0.000027999 -0.000074342 5 6 -0.000001224 0.000002764 0.000191266 6 6 0.000070684 0.000055782 0.000298038 7 1 0.000012667 -0.000041033 -0.000055800 8 1 0.000006647 0.000008263 0.000017131 9 1 0.000011583 0.000007293 -0.000022658 10 6 -0.000007780 -0.000158261 -0.000316029 11 6 -0.000044817 -0.000051468 -0.000209160 12 1 -0.000004709 -0.000004408 0.000026826 13 1 -0.000008342 0.000001316 0.000046621 14 1 -0.000003497 -0.000005644 -0.000019813 15 16 -0.000546680 0.000000456 0.000199995 16 8 0.000288680 0.000318065 0.000578141 17 8 0.000053242 -0.000173320 -0.000380550 18 1 -0.000010493 -0.000000503 -0.000023806 19 1 0.000007414 0.000023827 -0.000048271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000578141 RMS 0.000159770 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 = 0.000000032 at pt 15 Maximum DWI gradient std dev = 0.034772524 at pt 143 Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 12.64625 # 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 2.981267 -1.065584 -0.188182 2 6 0 1.698158 -1.557788 0.058931 3 6 0 0.634192 -0.669295 0.280107 4 6 0 0.870685 0.719962 0.246456 5 6 0 2.159107 1.205092 -0.005537 6 6 0 3.213637 0.313950 -0.218953 7 1 0 -0.986614 -1.055027 1.630974 8 1 0 3.804230 -1.758755 -0.358265 9 1 0 1.525324 -2.631966 0.083386 10 6 0 -0.734137 -1.167854 0.554943 11 6 0 -0.296306 1.649609 0.425351 12 1 0 2.340464 2.278773 -0.039946 13 1 0 4.215319 0.693173 -0.413463 14 1 0 -0.074247 2.696941 0.137165 15 16 0 -1.983913 -0.271039 -0.461031 16 8 0 -3.186402 -0.285913 0.371604 17 8 0 -1.330251 1.281268 -0.494846 18 1 0 -0.694611 1.636484 1.457758 19 1 0 -0.848457 -2.248613 0.354062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396317 0.000000 3 C 2.425923 1.403696 0.000000 4 C 2.798507 2.430642 1.409644 0.000000 5 C 2.421833 2.801809 2.433164 1.399601 0.000000 6 C 1.399305 2.424314 2.805240 2.422989 1.397037 7 H 4.365034 3.151521 2.144910 2.918396 4.204981 8 H 1.089349 2.156382 3.412270 3.887854 3.408113 9 H 2.155707 1.088268 2.164461 3.419146 3.890064 10 C 3.790373 2.512795 1.482033 2.496891 3.783633 11 C 4.300137 3.794673 2.502846 1.502703 2.532255 12 H 3.408420 3.891213 3.421243 2.161520 1.089434 13 H 2.160292 3.409704 3.893820 3.409221 2.157886 14 H 4.857841 4.609801 3.442944 2.193921 2.689582 15 S 5.035748 3.934936 2.749975 3.103441 4.421657 16 O 6.241906 5.057109 3.840871 4.181794 5.562355 17 O 4.918429 4.187859 2.874766 2.389291 3.524322 18 H 4.849987 4.229118 2.910189 2.181151 3.235899 19 H 4.044796 2.655106 2.167479 3.432123 4.593782 6 7 8 9 10 6 C 0.000000 7 H 4.789409 0.000000 8 H 2.159702 5.234930 0.000000 9 H 3.408846 3.345384 2.480115 0.000000 10 C 4.287141 1.110998 4.666893 2.733341 0.000000 11 C 3.810356 3.040577 5.389378 4.665529 2.854223 12 H 2.157546 4.997564 4.306457 4.979460 4.656856 13 H 1.088582 5.856282 2.486763 4.305750 5.375719 14 H 4.076230 4.140187 5.928007 5.564061 3.942922 15 S 5.235965 2.446574 5.977161 4.264400 1.843480 16 O 6.455160 2.648889 7.181288 5.271374 2.612476 17 O 4.653895 3.177337 5.968525 4.878735 2.730495 18 H 4.453635 2.712840 5.921585 5.003666 2.946345 19 H 4.836909 1.753351 4.732322 2.419723 1.105198 11 12 13 14 15 11 C 0.000000 12 H 2.750437 0.000000 13 H 4.687552 2.483691 0.000000 14 H 1.108722 2.457044 4.766409 0.000000 15 S 2.706026 5.037766 6.273949 3.579604 0.000000 16 O 3.478762 6.106819 7.507357 4.317162 1.462697 17 O 1.432299 3.830940 5.577259 1.995273 1.684658 18 H 1.106655 3.444900 5.338420 1.803715 2.997114 19 H 3.937778 5.551729 5.906355 5.010485 2.421660 16 17 18 19 16 O 0.000000 17 O 2.579164 0.000000 18 H 3.329318 2.083958 0.000000 19 H 3.052619 3.662353 4.041757 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4039078 0.6935687 0.5704630 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0581906695 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000124 -0.000159 -0.000269 Rot= 1.000000 -0.000227 0.000113 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785942052667E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.44D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.32D-03 Max=7.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.14D-04 Max=9.17D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.62D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.90D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.55D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.11D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.35D-09 Max=5.52D-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 0.000062464 0.000051594 0.000117909 2 6 0.000082409 0.000020837 -0.000120095 3 6 0.000005778 -0.000031040 -0.000181098 4 6 0.000006180 -0.000024859 -0.000069535 5 6 -0.000006127 -0.000000156 0.000171469 6 6 0.000059363 0.000048470 0.000269615 7 1 0.000012333 -0.000037798 -0.000055690 8 1 0.000005245 0.000007477 0.000015855 9 1 0.000010900 0.000007253 -0.000020226 10 6 -0.000010121 -0.000145241 -0.000287565 11 6 -0.000039795 -0.000045679 -0.000191278 12 1 -0.000005028 -0.000004694 0.000024051 13 1 -0.000009701 0.000000306 0.000042348 14 1 -0.000003099 -0.000005284 -0.000018459 15 16 -0.000494662 0.000002759 0.000197225 16 8 0.000285457 0.000285944 0.000508524 17 8 0.000040629 -0.000156493 -0.000337722 18 1 -0.000009053 0.000000018 -0.000021735 19 1 0.000006827 0.000026585 -0.000043592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508524 RMS 0.000144543 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 = 0.000000034 at pt 9 Maximum DWI gradient std dev = 0.039267865 at pt 143 Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 12.91555 # 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 2.984828 -1.063538 -0.183288 2 6 0 1.700607 -1.557476 0.054068 3 6 0 0.634328 -0.670782 0.272286 4 6 0 0.869834 0.718663 0.243655 5 6 0 2.159571 1.205644 0.001554 6 6 0 3.216365 0.316288 -0.207523 7 1 0 -0.983872 -1.072863 1.620153 8 1 0 3.809375 -1.755487 -0.350605 9 1 0 1.528612 -2.631895 0.073718 10 6 0 -0.733518 -1.173691 0.542223 11 6 0 -0.298113 1.648019 0.417307 12 1 0 2.340122 2.279602 -0.028292 13 1 0 4.219051 0.696999 -0.393719 14 1 0 -0.075606 2.694854 0.127700 15 16 0 -1.990394 -0.270971 -0.459431 16 8 0 -3.181180 -0.276931 0.390391 17 8 0 -1.328684 1.276855 -0.505676 18 1 0 -0.699650 1.636821 1.448491 19 1 0 -0.845689 -2.252577 0.329965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396258 0.000000 3 C 2.426243 1.403851 0.000000 4 C 2.798521 2.430420 1.409553 0.000000 5 C 2.421652 2.801471 2.433235 1.399709 0.000000 6 C 1.399327 2.424241 2.805608 2.423154 1.396954 7 H 4.359250 3.145457 2.144059 2.922420 4.206268 8 H 1.089342 2.156355 3.412550 3.887861 3.407956 9 H 2.155542 1.088276 2.164518 3.418934 3.889733 10 C 3.790066 2.512082 1.482157 2.498177 3.784643 11 C 4.300111 3.795000 2.503461 1.502650 2.531553 12 H 3.408262 3.890878 3.421234 2.161534 1.089438 13 H 2.160341 3.409652 3.894178 3.409394 2.157873 14 H 4.856797 4.608977 3.442733 2.193771 2.688806 15 S 5.045518 3.942368 2.753983 3.107187 4.428895 16 O 6.242396 5.058138 3.837599 4.174141 5.556334 17 O 4.918105 4.186090 2.872616 2.388840 3.525660 18 H 4.850775 4.231925 2.913415 2.181267 3.233371 19 H 4.043526 2.653848 2.166992 3.432017 4.593336 6 7 8 9 10 6 C 0.000000 7 H 4.786661 0.000000 8 H 2.159718 5.227339 0.000000 9 H 3.408723 3.336857 2.479923 0.000000 10 C 4.287626 1.111205 4.666209 2.731865 0.000000 11 C 3.809918 3.052918 5.389341 4.666117 2.857837 12 H 2.157436 5.000532 4.306336 4.979132 4.658109 13 H 1.088572 5.853075 2.486841 4.305635 5.376189 14 H 4.075172 4.153077 5.926836 5.563334 3.945924 15 S 5.245824 2.445565 5.987733 4.271020 1.843354 16 O 6.452750 2.640831 7.183527 5.275251 2.611184 17 O 4.655003 3.187353 5.968148 4.876286 2.730841 18 H 4.452120 2.729952 5.922483 5.007704 2.953210 19 H 4.836139 1.753684 4.730739 2.418026 1.105274 11 12 13 14 15 11 C 0.000000 12 H 2.749134 0.000000 13 H 4.686893 2.483655 0.000000 14 H 1.108712 2.456117 4.765226 0.000000 15 S 2.704628 5.044271 6.284782 3.578722 0.000000 16 O 3.466732 6.098846 7.505117 4.306402 1.462944 17 O 1.432389 3.833214 5.579079 1.995517 1.683972 18 H 1.106661 3.440097 5.335787 1.803705 2.990962 19 H 3.939813 5.551431 5.905531 5.011089 2.420797 16 17 18 19 16 O 0.000000 17 O 2.578551 0.000000 18 H 3.307569 2.084233 0.000000 19 H 3.059632 3.659026 4.049673 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4074900 0.6928717 0.5699925 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582644302 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000121 -0.000161 -0.000278 Rot= 1.000000 -0.000227 0.000114 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786654370783E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.29D-03 Max=7.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.06D-04 Max=9.14D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.88D-07 Max=4.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.49D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.09D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=5.52D-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 0.000051368 0.000045277 0.000108061 2 6 0.000075638 0.000020251 -0.000105522 3 6 0.000004384 -0.000027746 -0.000161778 4 6 0.000007013 -0.000021698 -0.000064616 5 6 -0.000010247 -0.000002879 0.000151755 6 6 0.000048905 0.000041529 0.000241312 7 1 0.000012022 -0.000034478 -0.000055717 8 1 0.000003872 0.000006711 0.000014606 9 1 0.000010210 0.000007171 -0.000017813 10 6 -0.000012373 -0.000132208 -0.000259006 11 6 -0.000034706 -0.000040110 -0.000173025 12 1 -0.000005255 -0.000004920 0.000021285 13 1 -0.000010946 -0.000000642 0.000038091 14 1 -0.000002711 -0.000004939 -0.000016994 15 16 -0.000444342 0.000004842 0.000193564 16 8 0.000279496 0.000253516 0.000440297 17 8 0.000029076 -0.000139600 -0.000296073 18 1 -0.000007660 0.000000446 -0.000019646 19 1 0.000006257 0.000029479 -0.000038782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444342 RMS 0.000129632 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 = 0.000000022 at pt 28 Maximum DWI gradient std dev = 0.044866084 at pt 143 Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 13.18486 # 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 2.988309 -1.061531 -0.178267 2 6 0 1.703037 -1.557167 0.049306 3 6 0 0.634437 -0.672262 0.264431 4 6 0 0.868915 0.717356 0.240750 5 6 0 2.159908 1.206147 0.008562 6 6 0 3.218949 0.318563 -0.196070 7 1 0 -0.981121 -1.091059 1.609028 8 1 0 3.814436 -1.752269 -0.342723 9 1 0 1.531921 -2.631811 0.064225 10 6 0 -0.732914 -1.179571 0.529309 11 6 0 -0.299905 1.646497 0.409166 12 1 0 2.339617 2.280366 -0.016783 13 1 0 4.222578 0.700734 -0.373944 14 1 0 -0.076910 2.692776 0.117960 15 16 0 -1.996791 -0.270853 -0.457753 16 8 0 -3.175561 -0.268004 0.409088 17 8 0 -1.327319 1.272505 -0.516319 18 1 0 -0.704498 1.637400 1.439189 19 1 0 -0.842925 -2.256393 0.305369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396198 0.000000 3 C 2.426566 1.404009 0.000000 4 C 2.798544 2.430199 1.409461 0.000000 5 C 2.421470 2.801124 2.433300 1.399818 0.000000 6 C 1.399347 2.424162 2.805975 2.423325 1.396870 7 H 4.353351 3.139219 2.143213 2.926633 4.207696 8 H 1.089335 2.156329 3.412834 3.887876 3.407798 9 H 2.155376 1.088284 2.164576 3.418722 3.889394 10 C 3.789736 2.511343 1.482286 2.499491 3.785664 11 C 4.300098 3.795357 2.504114 1.502600 2.530824 12 H 3.408101 3.890535 3.421218 2.161547 1.089442 13 H 2.160391 3.409596 3.894534 3.409572 2.157859 14 H 4.855732 4.608138 3.442521 2.193614 2.688008 15 S 5.055146 3.949739 2.757905 3.110745 4.435891 16 O 6.242433 5.058864 3.834115 4.166180 5.549845 17 O 4.917993 4.184500 2.870572 2.388470 3.527132 18 H 4.851517 4.234768 2.916735 2.181367 3.230711 19 H 4.042270 2.652623 2.166505 3.431873 4.592851 6 7 8 9 10 6 C 0.000000 7 H 4.783931 0.000000 8 H 2.159736 5.219568 0.000000 9 H 3.408596 3.328019 2.479733 0.000000 10 C 4.288100 1.111411 4.665492 2.730345 0.000000 11 C 3.809468 3.065605 5.389318 4.666742 2.861571 12 H 2.157322 5.003705 4.306213 4.978797 4.659381 13 H 1.088561 5.849887 2.486922 4.305518 5.376645 14 H 4.074087 4.166328 5.925641 5.562593 3.949002 15 S 5.255457 2.444567 5.998181 4.277662 1.843216 16 O 6.449809 2.633029 7.185285 5.278911 2.609967 17 O 4.656298 3.197404 5.968001 4.874010 2.731178 18 H 4.450487 2.747700 5.923329 5.011812 2.960408 19 H 4.835355 1.754032 4.729183 2.416398 1.105349 11 12 13 14 15 11 C 0.000000 12 H 2.747780 0.000000 13 H 4.686211 2.483615 0.000000 14 H 1.108705 2.455166 4.764010 0.000000 15 S 2.703183 5.050505 6.295359 3.577776 0.000000 16 O 3.454665 6.090381 7.502270 4.295651 1.463189 17 O 1.432471 3.835588 5.581088 1.995746 1.683323 18 H 1.106673 3.435097 5.332998 1.803699 2.984936 19 H 3.941851 5.551084 5.904692 5.011604 2.419945 16 17 18 19 16 O 0.000000 17 O 2.577896 0.000000 18 H 3.286005 2.084483 0.000000 19 H 3.066861 3.655535 4.057873 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4107648 0.6922212 0.5695594 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592612944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000120 -0.000162 -0.000287 Rot= 1.000000 -0.000226 0.000114 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787286511127E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.25D-03 Max=7.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.98D-04 Max=9.10D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.69D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.86D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.43D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.29D-09 Max=5.51D-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 0.000040804 0.000039056 0.000098111 2 6 0.000069045 0.000019667 -0.000091297 3 6 0.000003120 -0.000024587 -0.000142623 4 6 0.000008193 -0.000018538 -0.000059441 5 6 -0.000013598 -0.000005368 0.000132368 6 6 0.000039275 0.000035005 0.000213234 7 1 0.000011730 -0.000031059 -0.000055863 8 1 0.000002527 0.000005970 0.000013346 9 1 0.000009512 0.000007050 -0.000015456 10 6 -0.000014531 -0.000119205 -0.000230264 11 6 -0.000029644 -0.000034810 -0.000154492 12 1 -0.000005396 -0.000005091 0.000018562 13 1 -0.000012074 -0.000001525 0.000033863 14 1 -0.000002343 -0.000004613 -0.000015432 15 16 -0.000395698 0.000006487 0.000189044 16 8 0.000270945 0.000221198 0.000373650 17 8 0.000018764 -0.000122911 -0.000255926 18 1 -0.000006335 0.000000782 -0.000017564 19 1 0.000005704 0.000032491 -0.000033821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395698 RMS 0.000115105 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 21 Maximum DWI gradient std dev = 0.051954339 at pt 143 Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 13.45416 # 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 2.991710 -1.059569 -0.173105 2 6 0 1.705447 -1.556862 0.044659 3 6 0 0.634520 -0.673736 0.256543 4 6 0 0.867929 0.716041 0.237733 5 6 0 2.160121 1.206600 0.015474 6 6 0 3.221389 0.320774 -0.184600 7 1 0 -0.978365 -1.109628 1.597573 8 1 0 3.819413 -1.749108 -0.334591 9 1 0 1.535249 -2.631715 0.054935 10 6 0 -0.732326 -1.185489 0.516186 11 6 0 -0.301677 1.645045 0.400930 12 1 0 2.338953 2.281065 -0.005447 13 1 0 4.225901 0.704376 -0.354153 14 1 0 -0.078150 2.690711 0.107950 15 16 0 -2.003105 -0.270680 -0.455998 16 8 0 -3.169549 -0.259158 0.427692 17 8 0 -1.326163 1.268233 -0.526769 18 1 0 -0.709139 1.638223 1.429860 19 1 0 -0.840165 -2.260042 0.280246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396136 0.000000 3 C 2.426893 1.404169 0.000000 4 C 2.798575 2.429980 1.409366 0.000000 5 C 2.421285 2.800768 2.433358 1.399931 0.000000 6 C 1.399368 2.424079 2.806340 2.423504 1.396785 7 H 4.347333 3.132795 2.142373 2.931046 4.209280 8 H 1.089327 2.156303 3.413122 3.887900 3.407639 9 H 2.155209 1.088293 2.164634 3.418508 3.889046 10 C 3.789383 2.510576 1.482422 2.500834 3.786694 11 C 4.300099 3.795745 2.504807 1.502551 2.530071 12 H 3.407937 3.890184 3.421196 2.161562 1.089447 13 H 2.160441 3.409536 3.894888 3.409756 2.157846 14 H 4.854651 4.607288 3.442307 2.193452 2.687191 15 S 5.064637 3.957054 2.761745 3.114116 4.442644 16 O 6.242013 5.059282 3.830419 4.157924 5.542901 17 O 4.918106 4.183103 2.868641 2.388183 3.528739 18 H 4.852202 4.237638 2.920145 2.181452 3.227915 19 H 4.041031 2.651434 2.166017 3.431686 4.592323 6 7 8 9 10 6 C 0.000000 7 H 4.781226 0.000000 8 H 2.159755 5.211608 0.000000 9 H 3.408465 3.318845 2.479542 0.000000 10 C 4.288566 1.111615 4.664742 2.728776 0.000000 11 C 3.809007 3.078649 5.389308 4.667406 2.865426 12 H 2.157205 5.007102 4.306088 4.978453 4.660671 13 H 1.088550 5.846727 2.487006 4.305399 5.377089 14 H 4.072978 4.179944 5.924427 5.561842 3.952155 15 S 5.264866 2.443579 6.008510 4.284330 1.843067 16 O 6.446341 2.625492 7.186558 5.282338 2.608826 17 O 4.657788 3.207493 5.968101 4.871925 2.731510 18 H 4.448731 2.766097 5.924110 5.015981 2.967943 19 H 4.834555 1.754396 4.727657 2.414849 1.105424 11 12 13 14 15 11 C 0.000000 12 H 2.746378 0.000000 13 H 4.685506 2.483569 0.000000 14 H 1.108701 2.454192 4.762764 0.000000 15 S 2.701700 5.056468 6.305681 3.576775 0.000000 16 O 3.442585 6.081442 7.498823 4.284939 1.463432 17 O 1.432544 3.838057 5.583291 1.995957 1.682710 18 H 1.106692 3.429900 5.330046 1.803696 2.979046 19 H 3.943887 5.550682 5.903834 5.012017 2.419100 16 17 18 19 16 O 0.000000 17 O 2.577206 0.000000 18 H 3.264661 2.084707 0.000000 19 H 3.074298 3.651876 4.066356 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4137257 0.6916164 0.5691624 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0610674573 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000118 -0.000164 -0.000296 Rot= 1.000000 -0.000226 0.000115 -0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787839849588E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.21D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.91D-04 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.82D-05 Max=6.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.84D-07 Max=4.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.37D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.05D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.25D-09 Max=5.51D-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 0.000030765 0.000033002 0.000087919 2 6 0.000062591 0.000019095 -0.000077586 3 6 0.000001972 -0.000021581 -0.000123644 4 6 0.000009671 -0.000015380 -0.000053937 5 6 -0.000016225 -0.000007601 0.000113526 6 6 0.000030457 0.000028920 0.000185491 7 1 0.000011456 -0.000027533 -0.000056110 8 1 0.000001213 0.000005261 0.000012053 9 1 0.000008802 0.000006897 -0.000013182 10 6 -0.000016591 -0.000106288 -0.000201297 11 6 -0.000024692 -0.000029811 -0.000135790 12 1 -0.000005452 -0.000005209 0.000015918 13 1 -0.000013081 -0.000002338 0.000029682 14 1 -0.000002002 -0.000004311 -0.000013783 15 16 -0.000348753 0.000007536 0.000183704 16 8 0.000259973 0.000189373 0.000308765 17 8 0.000009819 -0.000106660 -0.000217519 18 1 -0.000005092 0.000001024 -0.000015514 19 1 0.000005169 0.000035604 -0.000028696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348753 RMS 0.000101043 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 = 0.000000035 at pt 21 Maximum DWI gradient std dev = 0.061112408 at pt 143 Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 13.72346 # 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 2.995030 -1.057654 -0.167794 2 6 0 1.707835 -1.556562 0.040142 3 6 0 0.634577 -0.675200 0.248623 4 6 0 0.866881 0.714720 0.234600 5 6 0 2.160212 1.207003 0.022277 6 6 0 3.223687 0.322916 -0.173118 7 1 0 -0.975605 -1.128578 1.585766 8 1 0 3.824303 -1.746010 -0.326191 9 1 0 1.538593 -2.631609 0.045871 10 6 0 -0.731755 -1.191440 0.502843 11 6 0 -0.303424 1.643668 0.392605 12 1 0 2.338135 2.281701 0.005697 13 1 0 4.229019 0.707918 -0.334357 14 1 0 -0.079322 2.688662 0.097679 15 16 0 -2.009335 -0.270448 -0.454165 16 8 0 -3.163147 -0.250413 0.446199 17 8 0 -1.325218 1.264050 -0.537017 18 1 0 -0.713565 1.639292 1.420510 19 1 0 -0.837411 -2.263507 0.254573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396072 0.000000 3 C 2.427223 1.404331 0.000000 4 C 2.798616 2.429762 1.409269 0.000000 5 C 2.421098 2.800403 2.433409 1.400045 0.000000 6 C 1.399388 2.423990 2.806704 2.423691 1.396699 7 H 4.341192 3.126176 2.141540 2.935669 4.211031 8 H 1.089320 2.156276 3.413414 3.887933 3.407479 9 H 2.155040 1.088302 2.164692 3.418295 3.888690 10 C 3.789007 2.509782 1.482564 2.502206 3.787735 11 C 4.300114 3.796164 2.505538 1.502506 2.529293 12 H 3.407770 3.889824 3.421167 2.161576 1.089453 13 H 2.160490 3.409471 3.895240 3.409946 2.157832 14 H 4.853555 4.606427 3.442092 2.193284 2.686356 15 S 5.073990 3.964314 2.765503 3.117302 4.449155 16 O 6.241135 5.059385 3.826512 4.149384 5.535514 17 O 4.918452 4.181910 2.866830 2.387981 3.530479 18 H 4.852825 4.240528 2.923642 2.181519 3.224985 19 H 4.039811 2.650288 2.165526 3.431449 4.591746 6 7 8 9 10 6 C 0.000000 7 H 4.778552 0.000000 8 H 2.159775 5.203453 0.000000 9 H 3.408331 3.309316 2.479352 0.000000 10 C 4.289022 1.111817 4.663958 2.727158 0.000000 11 C 3.808535 3.092056 5.389315 4.668109 2.869399 12 H 2.157084 5.010738 4.305961 4.978102 4.661983 13 H 1.088539 5.843604 2.487092 4.305277 5.377522 14 H 4.071849 4.193930 5.923197 5.561081 3.955378 15 S 5.274048 2.442601 6.018720 4.291027 1.842906 16 O 6.442353 2.618229 7.187340 5.285519 2.607759 17 O 4.659473 3.217624 5.968456 4.870044 2.731838 18 H 4.446847 2.785153 5.924819 5.020204 2.975817 19 H 4.833737 1.754775 4.726168 2.413389 1.105499 11 12 13 14 15 11 C 0.000000 12 H 2.744926 0.000000 13 H 4.684778 2.483520 0.000000 14 H 1.108700 2.453197 4.761492 0.000000 15 S 2.700183 5.062157 6.315744 3.575726 0.000000 16 O 3.430514 6.072047 7.494784 4.274296 1.463673 17 O 1.432608 3.840612 5.585687 1.996150 1.682131 18 H 1.106718 3.424509 5.326928 1.803698 2.973303 19 H 3.945910 5.550220 5.902958 5.012314 2.418264 16 17 18 19 16 O 0.000000 17 O 2.576489 0.000000 18 H 3.243566 2.084907 0.000000 19 H 3.081934 3.648044 4.075117 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4163666 0.6910568 0.5688005 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0635999072 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000116 -0.000166 -0.000305 Rot= 1.000000 -0.000226 0.000116 -0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788316000867E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.18D-03 Max=7.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.83D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.80D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.82D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.31D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.03D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.22D-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 0.000021259 0.000027182 0.000077407 2 6 0.000056265 0.000018545 -0.000064529 3 6 0.000000925 -0.000018745 -0.000104887 4 6 0.000011401 -0.000012238 -0.000048067 5 6 -0.000018172 -0.000009559 0.000095403 6 6 0.000022437 0.000023285 0.000158201 7 1 0.000011201 -0.000023898 -0.000056442 8 1 -0.000000064 0.000004590 0.000010711 9 1 0.000008083 0.000006718 -0.000011012 10 6 -0.000018548 -0.000093528 -0.000172110 11 6 -0.000019914 -0.000025154 -0.000117025 12 1 -0.000005431 -0.000005278 0.000013377 13 1 -0.000013965 -0.000003079 0.000025567 14 1 -0.000001695 -0.000004037 -0.000012059 15 16 -0.000303558 0.000007884 0.000177595 16 8 0.000246756 0.000158379 0.000245823 17 8 0.000002304 -0.000091036 -0.000181036 18 1 -0.000003941 0.000001173 -0.000013514 19 1 0.000004656 0.000038796 -0.000023400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303558 RMS 0.000087543 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 = 0.000000037 at pt 21 Maximum DWI gradient std dev = 0.073238725 at pt 286 Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 13.99276 # 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 2.998265 -1.055791 -0.162326 2 6 0 1.710199 -1.556270 0.035765 3 6 0 0.634609 -0.676651 0.240673 4 6 0 0.865773 0.713397 0.231352 5 6 0 2.160184 1.207356 0.028964 6 6 0 3.225841 0.324988 -0.161632 7 1 0 -0.972847 -1.147916 1.573587 8 1 0 3.829101 -1.742981 -0.317510 9 1 0 1.541947 -2.631496 0.037053 10 6 0 -0.731200 -1.197417 0.489273 11 6 0 -0.305143 1.642368 0.384194 12 1 0 2.337168 2.282273 0.016631 13 1 0 4.231933 0.711359 -0.314573 14 1 0 -0.080419 2.686632 0.087154 15 16 0 -2.015482 -0.270156 -0.452252 16 8 0 -3.156359 -0.241790 0.464605 17 8 0 -1.324484 1.259965 -0.547060 18 1 0 -0.717771 1.640607 1.411147 19 1 0 -0.834660 -2.266765 0.228337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396007 0.000000 3 C 2.427556 1.404496 0.000000 4 C 2.798666 2.429546 1.409169 0.000000 5 C 2.420910 2.800028 2.433451 1.400163 0.000000 6 C 1.399408 2.423895 2.807065 2.423885 1.396612 7 H 4.334929 3.119356 2.140716 2.940510 4.212962 8 H 1.089312 2.156250 3.413709 3.887976 3.407318 9 H 2.154869 1.088312 2.164750 3.418080 3.888325 10 C 3.788607 2.508958 1.482711 2.503608 3.788788 11 C 4.300146 3.796615 2.506308 1.502462 2.528490 12 H 3.407601 3.889456 3.421131 2.161592 1.089459 13 H 2.160540 3.409402 3.895589 3.410142 2.157817 14 H 4.852449 4.605558 3.441875 2.193110 2.685507 15 S 5.083202 3.971517 2.769181 3.120308 4.455423 16 O 6.239795 5.059164 3.822392 4.140571 5.527697 17 O 4.919035 4.180928 2.865144 2.387863 3.532348 18 H 4.853381 4.243434 2.927222 2.181570 3.221919 19 H 4.038613 2.649188 2.165032 3.431158 4.591117 6 7 8 9 10 6 C 0.000000 7 H 4.775920 0.000000 8 H 2.159796 5.195099 0.000000 9 H 3.408192 3.299415 2.479163 0.000000 10 C 4.289471 1.112017 4.663141 2.725487 0.000000 11 C 3.808053 3.105828 5.389337 4.668851 2.873491 12 H 2.156961 5.014629 4.305832 4.977742 4.663316 13 H 1.088528 5.840529 2.487181 4.305153 5.377944 14 H 4.070702 4.208286 5.921957 5.560312 3.958668 15 S 5.283003 2.441633 6.028808 4.297749 1.842733 16 O 6.437848 2.611250 7.187623 5.288438 2.606766 17 O 4.661351 3.227798 5.969072 4.868376 2.732160 18 H 4.444835 2.804873 5.925451 5.024473 2.984027 19 H 4.832901 1.755169 4.724719 2.412029 1.105575 11 12 13 14 15 11 C 0.000000 12 H 2.743426 0.000000 13 H 4.684027 2.483465 0.000000 14 H 1.108702 2.452184 4.760196 0.000000 15 S 2.698638 5.067574 6.325544 3.574635 0.000000 16 O 3.418471 6.062211 7.490157 4.263746 1.463910 17 O 1.432662 3.843248 5.588272 1.996322 1.681587 18 H 1.106751 3.418927 5.323643 1.803703 2.967714 19 H 3.947911 5.549690 5.902062 5.012480 2.417434 16 17 18 19 16 O 0.000000 17 O 2.575752 0.000000 18 H 3.222743 2.085082 0.000000 19 H 3.089762 3.644035 4.084148 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186820 0.6905425 0.5684732 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0668020083 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000115 -0.000167 -0.000315 Rot= 1.000000 -0.000225 0.000117 -0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788716811552E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.85D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.14D-03 Max=7.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.76D-04 Max=8.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.81D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.25D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.02D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=5.49D-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 0.000012296 0.000021641 0.000066549 2 6 0.000050086 0.000018023 -0.000052245 3 6 -0.000000031 -0.000016088 -0.000086394 4 6 0.000013328 -0.000009137 -0.000041828 5 6 -0.000019480 -0.000011241 0.000078126 6 6 0.000015215 0.000018114 0.000131476 7 1 0.000010969 -0.000020152 -0.000056845 8 1 -0.000001298 0.000003961 0.000009303 9 1 0.000007358 0.000006519 -0.000008969 10 6 -0.000020412 -0.000080983 -0.000142766 11 6 -0.000015369 -0.000020874 -0.000098322 12 1 -0.000005340 -0.000005305 0.000010949 13 1 -0.000014726 -0.000003748 0.000021561 14 1 -0.000001425 -0.000003792 -0.000010275 15 16 -0.000260116 0.000007515 0.000170753 16 8 0.000231453 0.000128507 0.000185031 17 8 -0.000003782 -0.000076230 -0.000146592 18 1 -0.000002884 0.000001228 -0.000011580 19 1 0.000004159 0.000042043 -0.000017931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260116 RMS 0.000074726 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 = 0.000000035 at pt 29 Maximum DWI gradient std dev = 0.089807264 at pt 380 Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 14.26207 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001351 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 2.765944 -1.139681 -0.433593 2 6 0 1.614108 -1.555132 0.141606 3 6 0 0.632014 -0.606635 0.667652 4 6 0 0.934197 0.819724 0.535341 5 6 0 2.180738 1.198913 -0.125817 6 6 0 3.058452 0.273264 -0.575690 7 1 0 -1.201686 -0.464777 1.803822 8 1 0 3.505574 -1.848025 -0.807134 9 1 0 1.384848 -2.614258 0.252813 10 6 0 -0.573461 -1.047358 1.138085 11 6 0 0.021009 1.772280 0.884857 12 1 0 2.378004 2.266478 -0.230809 13 1 0 3.995320 0.552820 -1.052469 14 1 0 0.134685 2.813537 0.607955 15 16 0 -1.942506 -0.165591 -0.591628 16 8 0 -3.208449 -0.652958 -0.150337 17 8 0 -1.424161 1.184643 -0.548323 18 1 0 -0.820967 1.595812 1.544135 19 1 0 -0.834489 -2.097646 1.157352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352841 0.000000 3 C 2.459784 1.463175 0.000000 4 C 2.851912 2.501450 1.464009 0.000000 5 C 2.430271 2.824421 2.507617 1.461088 0.000000 6 C 1.449885 2.437966 2.864913 2.458753 1.352625 7 H 4.604738 3.446815 2.161819 2.796602 4.234639 8 H 1.090108 2.136244 3.460259 3.940952 3.391639 9 H 2.133765 1.089346 2.183895 3.474930 3.913704 10 C 3.691926 2.456880 1.367008 2.474334 3.772107 11 C 4.213371 3.763251 2.465714 1.365077 2.452476 12 H 3.434172 3.914963 3.480013 2.182810 1.090702 13 H 2.181498 3.396977 3.951580 3.458736 2.137482 14 H 4.861716 4.635887 3.456657 2.149368 2.707723 15 S 4.810751 3.888182 2.899734 3.242888 4.368065 16 O 6.000875 4.914896 3.926882 4.449770 5.698540 17 O 4.792977 4.148909 2.985821 2.620943 3.629602 18 H 4.925471 4.221982 2.780315 2.168082 3.457817 19 H 4.051163 2.705861 2.147917 3.467880 4.648162 6 7 8 9 10 6 C 0.000000 7 H 4.935135 0.000000 8 H 2.180218 5.557766 0.000000 9 H 3.438772 3.703520 2.491601 0.000000 10 C 4.227512 1.085023 4.589495 2.659672 0.000000 11 C 3.688672 2.709964 5.302040 4.636944 2.892729 12 H 2.134210 4.941018 4.304962 5.004181 4.643977 13 H 1.087746 6.016874 2.462539 4.306821 5.313459 14 H 4.049989 3.736754 5.924148 5.581218 3.960937 15 S 5.020201 2.525175 5.706014 4.216674 2.375648 16 O 6.349240 2.807356 6.851107 5.010749 2.959517 17 O 4.574405 2.881435 5.793647 4.792077 2.923951 18 H 4.614399 2.111496 6.008946 4.925223 2.685608 19 H 4.876437 1.794163 4.770499 2.451639 1.082410 11 12 13 14 15 11 C 0.000000 12 H 2.654122 0.000000 13 H 4.586443 2.495488 0.000000 14 H 1.083427 2.456680 4.772038 0.000000 15 S 3.129016 4.971112 5.998855 3.824778 0.000000 16 O 4.169269 6.303811 7.359485 4.875258 1.426491 17 O 2.118452 3.965809 5.479428 2.533826 1.446958 18 H 1.083841 3.719359 5.570171 1.809021 2.986951 19 H 3.972714 5.593986 5.935935 5.035956 2.831867 16 17 18 19 16 O 0.000000 17 O 2.592074 0.000000 18 H 3.691649 2.216142 0.000000 19 H 3.071296 3.745725 3.713680 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9974019 0.6882004 0.5905259 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9630897535 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= -0.008559 0.007191 0.006252 Rot= 0.999979 0.005723 -0.002459 0.001788 Ang= 0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.387094560352E-02 A.U. after 19 cycles NFock= 18 Conv=0.65D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=8.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.89D-04 Max=4.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.93D-06 Max=9.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.05D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.74D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.24D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.78D-09 Max=4.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000078479 0.000010694 -0.000124156 2 6 -0.000056846 -0.000053372 -0.000015497 3 6 0.000390083 0.000074983 0.000133307 4 6 0.000491792 -0.000079592 0.000210662 5 6 0.000122446 0.000082990 0.000062113 6 6 0.000091164 -0.000132415 -0.000126437 7 1 0.000081188 -0.000062713 -0.000020886 8 1 -0.000001407 -0.000001494 -0.000015756 9 1 0.000000593 -0.000007297 -0.000016601 10 6 0.000564583 -0.000324791 0.001381994 11 6 0.000907925 0.000627285 0.001395662 12 1 0.000022709 0.000002399 -0.000011790 13 1 -0.000001346 -0.000012144 -0.000024859 14 1 0.000209824 0.000051340 0.000268956 15 16 -0.001739452 0.000010083 -0.001565013 16 8 -0.000160012 -0.000419541 -0.000114675 17 8 -0.001255265 0.000176538 -0.001503632 18 1 0.000165622 0.000089467 -0.000069281 19 1 0.000087921 -0.000032421 0.000155887 ------------------------------------------------------------------- Cartesian Forces: Max 0.001739452 RMS 0.000526931 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 = 0.000004012 at pt 16 Maximum DWI gradient std dev = 0.075485751 at pt 19 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 0.26922 # 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 2.765795 -1.140784 -0.434683 2 6 0 1.614957 -1.555851 0.140535 3 6 0 0.632798 -0.607435 0.670728 4 6 0 0.936458 0.822300 0.538833 5 6 0 2.183819 1.199193 -0.125879 6 6 0 3.059078 0.273316 -0.576927 7 1 0 -1.201343 -0.462347 1.803299 8 1 0 3.505349 -1.848541 -0.809339 9 1 0 1.384842 -2.614939 0.251004 10 6 0 -0.563192 -1.050598 1.152882 11 6 0 0.036230 1.777400 0.900082 12 1 0 2.381228 2.266717 -0.231474 13 1 0 3.995449 0.551355 -1.055722 14 1 0 0.157249 2.820821 0.635666 15 16 0 -1.949344 -0.164021 -0.598224 16 8 0 -3.209885 -0.656700 -0.151378 17 8 0 -1.436062 1.183141 -0.560921 18 1 0 -0.819816 1.598905 1.539563 19 1 0 -0.825310 -2.100396 1.173913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351883 0.000000 3 C 2.460909 1.464662 0.000000 4 C 2.854454 2.504916 1.467565 0.000000 5 C 2.430956 2.825748 2.510808 1.462806 0.000000 6 C 1.451181 2.438461 2.866915 2.460045 1.351581 7 H 4.605109 3.448490 2.160518 2.796316 4.235773 8 H 1.090059 2.135770 3.461574 3.943369 3.391495 9 H 2.133151 1.089414 2.184448 3.478291 3.915101 10 C 3.689261 2.454477 1.363545 2.476641 3.773971 11 C 4.212828 3.765615 2.468995 1.361296 2.449298 12 H 3.435149 3.916324 3.483063 2.183363 1.090746 13 H 2.181988 3.396777 3.953587 3.460266 2.136891 14 H 4.862558 4.639539 3.461259 2.147238 2.704924 15 S 4.818023 3.897075 2.911067 3.254778 4.377728 16 O 6.001945 4.916582 3.929948 4.456006 5.704124 17 O 4.803349 4.159668 3.000551 2.639795 3.645965 18 H 4.925460 4.223492 2.780809 2.165427 3.457643 19 H 4.050243 2.705420 2.146672 3.471210 4.650979 6 7 8 9 10 6 C 0.000000 7 H 4.935369 0.000000 8 H 2.180699 5.558810 0.000000 9 H 3.439557 3.705622 2.491635 0.000000 10 C 4.226798 1.084583 4.586943 2.656197 0.000000 11 C 3.685300 2.713642 5.301354 4.640335 2.901859 12 H 2.133651 4.941954 4.304988 5.005611 4.646571 13 H 1.087814 6.017328 2.461788 4.306764 5.312757 14 H 4.047317 3.740098 5.924589 5.585915 3.971703 15 S 5.027525 2.532946 5.712780 4.224332 2.402875 16 O 6.351843 2.809408 6.851844 5.010801 2.976782 17 O 4.586319 2.890028 5.802616 4.800223 2.947645 18 H 4.613300 2.112789 6.009100 4.927209 2.689841 19 H 4.877337 1.794640 4.769835 2.449752 1.082231 11 12 13 14 15 11 C 0.000000 12 H 2.649314 0.000000 13 H 4.582987 2.495508 0.000000 14 H 1.083185 2.450519 4.768967 0.000000 15 S 3.155399 4.979643 6.005133 3.856099 0.000000 16 O 4.191381 6.309780 7.361662 4.904099 1.425260 17 O 2.157618 3.981755 5.490473 2.579235 1.442116 18 H 1.083333 3.718767 5.569528 1.806866 2.992303 19 H 3.981775 5.597202 5.936562 5.047128 2.855428 16 17 18 19 16 O 0.000000 17 O 2.588280 0.000000 18 H 3.695871 2.228150 0.000000 19 H 3.086560 3.763547 3.717332 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9829459 0.6852974 0.5889715 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5801778569 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000382 0.000091 0.000336 Rot= 1.000000 -0.000050 -0.000036 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) = -0.422774476084E-02 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.36D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=8.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=4.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.34D-05 Max=6.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.51D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.83D-06 Max=1.98D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.02D-07 Max=9.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.32D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.37D-09 Max=3.47D-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 0.000043027 -0.000073845 -0.000187588 2 6 0.000022628 -0.000080368 -0.000084707 3 6 0.000353351 0.000025523 0.000338227 4 6 0.000534231 0.000120269 0.000422296 5 6 0.000333255 0.000067058 0.000062909 6 6 0.000119357 -0.000099858 -0.000188562 7 1 0.000065559 -0.000028255 -0.000001360 8 1 -0.000004291 -0.000005104 -0.000028189 9 1 -0.000000547 -0.000007792 -0.000022948 10 6 0.001162448 -0.000416624 0.002058601 11 6 0.001747648 0.000803227 0.002081276 12 1 0.000038694 0.000001840 -0.000009169 13 1 -0.000001069 -0.000018476 -0.000038927 14 1 0.000284913 0.000047342 0.000368636 15 16 -0.002643977 0.000337655 -0.002442622 16 8 -0.000258476 -0.000714468 -0.000191805 17 8 -0.002051812 -0.000007186 -0.002297787 18 1 0.000129916 0.000087292 -0.000062719 19 1 0.000125143 -0.000038232 0.000224438 ------------------------------------------------------------------- Cartesian Forces: Max 0.002643977 RMS 0.000819156 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 = 0.000002067 at pt 14 Maximum DWI gradient std dev = 0.039129339 at pt 25 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 0.53842 # 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 2.765677 -1.141843 -0.435986 2 6 0 1.615764 -1.556435 0.139561 3 6 0 0.633987 -0.607960 0.673873 4 6 0 0.939148 0.824626 0.542456 5 6 0 2.187059 1.199387 -0.125652 6 6 0 3.059821 0.273175 -0.578266 7 1 0 -1.199965 -0.460077 1.804157 8 1 0 3.504863 -1.849191 -0.811998 9 1 0 1.384683 -2.615465 0.249137 10 6 0 -0.553074 -1.053345 1.167751 11 6 0 0.050948 1.782232 0.915087 12 1 0 2.384748 2.266837 -0.231837 13 1 0 3.995544 0.549819 -1.059269 14 1 0 0.180248 2.827712 0.663952 15 16 0 -1.956493 -0.162526 -0.605005 16 8 0 -3.211449 -0.660881 -0.152438 17 8 0 -1.447743 1.182129 -0.573480 18 1 0 -0.817560 1.602405 1.536453 19 1 0 -0.815443 -2.102853 1.191614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351090 0.000000 3 C 2.461894 1.465940 0.000000 4 C 2.856669 2.507905 1.470611 0.000000 5 C 2.431556 2.826884 2.513518 1.464272 0.000000 6 C 1.452253 2.438862 2.868609 2.461172 1.350719 7 H 4.605362 3.449813 2.159350 2.796097 4.236733 8 H 1.090011 2.135385 3.462716 3.945471 3.391388 9 H 2.132628 1.089472 2.184954 3.481202 3.916296 10 C 3.686992 2.452372 1.360660 2.478809 3.775714 11 C 4.212525 3.767863 2.472071 1.358220 2.446592 12 H 3.435969 3.917485 3.485675 2.183864 1.090782 13 H 2.182378 3.396595 3.955287 3.461589 2.136399 14 H 4.863299 4.642892 3.465519 2.145471 2.702259 15 S 4.825611 3.906198 2.923101 3.267395 4.387893 16 O 6.003146 4.918259 3.933569 4.462854 5.710096 17 O 4.813799 4.170521 3.015611 2.659017 3.662326 18 H 4.925546 4.225003 2.781501 2.163099 3.457275 19 H 4.049327 2.704839 2.145603 3.474210 4.653493 6 7 8 9 10 6 C 0.000000 7 H 4.935521 0.000000 8 H 2.181085 5.559615 0.000000 9 H 3.440192 3.707316 2.491656 0.000000 10 C 4.226255 1.084181 4.584717 2.653106 0.000000 11 C 3.682482 2.717201 5.300905 4.643499 2.910186 12 H 2.133173 4.942823 4.304990 5.006830 4.649005 13 H 1.087876 6.017675 2.461130 4.306687 5.312219 14 H 4.044837 3.743610 5.924941 5.590252 3.981731 15 S 5.035270 2.542622 5.719624 4.232012 2.430186 16 O 6.354732 2.813299 6.852441 5.010598 2.993975 17 O 4.598299 2.900240 5.811550 4.808437 2.971475 18 H 4.612263 2.114646 6.009333 4.929248 2.694235 19 H 4.878079 1.794932 4.769052 2.447772 1.082070 11 12 13 14 15 11 C 0.000000 12 H 2.645165 0.000000 13 H 4.580039 2.495488 0.000000 14 H 1.082966 2.444757 4.766001 0.000000 15 S 3.181600 4.988730 6.011699 3.888115 0.000000 16 O 4.213270 6.316270 7.364027 4.933598 1.424110 17 O 2.195912 3.997662 5.501380 2.624793 1.438025 18 H 1.082932 3.717943 5.568814 1.805065 2.999665 19 H 3.990112 5.600146 5.937065 5.057698 2.880053 16 17 18 19 16 O 0.000000 17 O 2.585463 0.000000 18 H 3.702097 2.241781 0.000000 19 H 3.102677 3.782389 3.721271 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9685224 0.6822962 0.5873727 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1902159071 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000414 0.000091 0.000381 Rot= 1.000000 -0.000052 -0.000043 0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.470431417290E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-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=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.07D-06 Max=8.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.41D-08 Max=8.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.92D-08 Max=1.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.95D-09 Max=2.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030778 -0.000112542 -0.000254431 2 6 0.000058612 -0.000075293 -0.000106674 3 6 0.000397049 0.000034166 0.000456288 4 6 0.000627561 0.000191258 0.000556170 5 6 0.000471676 0.000048063 0.000110001 6 6 0.000154317 -0.000113711 -0.000238689 7 1 0.000072266 -0.000012423 0.000022596 8 1 -0.000009136 -0.000008891 -0.000040701 9 1 -0.000003055 -0.000006194 -0.000027140 10 6 0.001455374 -0.000391155 0.002442253 11 6 0.002115363 0.000856453 0.002419531 12 1 0.000051412 0.000000180 -0.000003783 13 1 -0.000001299 -0.000022821 -0.000050504 14 1 0.000329271 0.000044363 0.000427331 15 16 -0.003258674 0.000467052 -0.002988911 16 8 -0.000339608 -0.000963481 -0.000237163 17 8 -0.002432689 0.000010898 -0.002716990 18 1 0.000128781 0.000088791 -0.000041931 19 1 0.000152000 -0.000034715 0.000272746 ------------------------------------------------------------------- Cartesian Forces: Max 0.003258674 RMS 0.000986195 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 = 0.000001380 at pt 14 Maximum DWI gradient std dev = 0.021762929 at pt 25 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 0.80767 # 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 2.765568 -1.142883 -0.437559 2 6 0 1.616543 -1.556873 0.138689 3 6 0 0.635610 -0.608197 0.677147 4 6 0 0.942323 0.826729 0.546260 5 6 0 2.190548 1.199480 -0.125067 6 6 0 3.060709 0.272830 -0.579724 7 1 0 -1.197518 -0.457701 1.806390 8 1 0 3.504044 -1.850013 -0.815238 9 1 0 1.384355 -2.615816 0.247240 10 6 0 -0.543098 -1.055448 1.182682 11 6 0 0.065120 1.786679 0.929804 12 1 0 2.388706 2.266824 -0.231728 13 1 0 3.995633 0.548182 -1.063140 14 1 0 0.203267 2.834050 0.692422 15 16 0 -1.963994 -0.161067 -0.611980 16 8 0 -3.213134 -0.665603 -0.153546 17 8 0 -1.459222 1.181597 -0.585951 18 1 0 -0.814175 1.606062 1.534937 19 1 0 -0.805063 -2.104808 1.210348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350447 0.000000 3 C 2.462758 1.467022 0.000000 4 C 2.858582 2.510427 1.473165 0.000000 5 C 2.432070 2.827814 2.515765 1.465499 0.000000 6 C 1.453121 2.439169 2.870023 2.462154 1.350027 7 H 4.605522 3.450847 2.158286 2.795819 4.237424 8 H 1.089965 2.135080 3.463702 3.947283 3.391315 9 H 2.132190 1.089520 2.185400 3.483664 3.917275 10 C 3.685118 2.450592 1.358290 2.480745 3.777264 11 C 4.212414 3.769896 2.474818 1.355764 2.444381 12 H 3.436640 3.918432 3.487857 2.184300 1.090810 13 H 2.182684 3.396427 3.956711 3.462724 2.136001 14 H 4.863974 4.645877 3.469325 2.144040 2.699888 15 S 4.833543 3.915614 2.935936 3.280845 4.398681 16 O 6.004443 4.919913 3.937789 4.470415 5.716566 17 O 4.824321 4.181466 3.031023 2.678666 3.678798 18 H 4.925647 4.226353 2.782198 2.161048 3.456774 19 H 4.048494 2.704231 2.144689 3.476821 4.655678 6 7 8 9 10 6 C 0.000000 7 H 4.935555 0.000000 8 H 2.181393 5.560230 0.000000 9 H 3.440684 3.708702 2.491666 0.000000 10 C 4.225851 1.083779 4.582835 2.650448 0.000000 11 C 3.680212 2.720275 5.300651 4.646314 2.917458 12 H 2.132769 4.943477 4.304976 5.007825 4.651185 13 H 1.087930 6.017874 2.460580 4.306594 5.311819 14 H 4.042670 3.746831 5.925253 5.594121 3.990690 15 S 5.043505 2.554210 5.726543 4.239752 2.457575 16 O 6.357939 2.819092 6.852821 5.010076 3.011076 17 O 4.610387 2.911886 5.820416 4.816688 2.995282 18 H 4.611293 2.116543 6.009559 4.931120 2.698370 19 H 4.878700 1.795062 4.768263 2.445865 1.081919 11 12 13 14 15 11 C 0.000000 12 H 2.641731 0.000000 13 H 4.577622 2.495434 0.000000 14 H 1.082784 2.439660 4.763321 0.000000 15 S 3.207510 4.998524 6.018615 3.920358 0.000000 16 O 4.234889 6.323437 7.366611 4.963368 1.423049 17 O 2.233216 4.013694 5.512201 2.669963 1.434650 18 H 1.082576 3.717010 5.568067 1.803600 3.009000 19 H 3.997449 5.602760 5.937490 5.067277 2.905535 16 17 18 19 16 O 0.000000 17 O 2.583666 0.000000 18 H 3.710315 2.257082 0.000000 19 H 3.119347 3.801983 3.725050 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9542083 0.6791877 0.5857277 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7945582569 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000442 0.000092 0.000422 Rot= 1.000000 -0.000054 -0.000049 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) = -0.524022321059E-02 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=9.77D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=3.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=6.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.67D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.50D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.94D-08 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.53D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.48D-09 Max=2.66D-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 0.000016649 -0.000134859 -0.000314135 2 6 0.000077852 -0.000057282 -0.000108127 3 6 0.000441954 0.000057122 0.000535330 4 6 0.000703650 0.000221117 0.000642410 5 6 0.000571321 0.000025240 0.000166912 6 6 0.000182629 -0.000132396 -0.000271175 7 1 0.000079381 0.000001478 0.000045777 8 1 -0.000014975 -0.000012137 -0.000051929 9 1 -0.000005838 -0.000003607 -0.000028524 10 6 0.001585052 -0.000300608 0.002594488 11 6 0.002242439 0.000824231 0.002521787 12 1 0.000061533 -0.000001775 0.000004213 13 1 -0.000001252 -0.000025642 -0.000057821 14 1 0.000341384 0.000033710 0.000445215 15 16 -0.003611929 0.000539638 -0.003265523 16 8 -0.000383835 -0.001149317 -0.000266768 17 8 -0.002579275 0.000055351 -0.002874608 18 1 0.000127663 0.000085482 -0.000015239 19 1 0.000165598 -0.000025747 0.000297718 ------------------------------------------------------------------- Cartesian Forces: Max 0.003611929 RMS 0.001062906 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 = 0.000000927 at pt 33 Maximum DWI gradient std dev = 0.015071825 at pt 25 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 1.07692 # 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 2.765424 -1.143923 -0.439424 2 6 0 1.617300 -1.557176 0.137920 3 6 0 0.637642 -0.608170 0.680605 4 6 0 0.945971 0.828657 0.550275 5 6 0 2.194324 1.199479 -0.124126 6 6 0 3.061737 0.272302 -0.581291 7 1 0 -1.194139 -0.455067 1.809795 8 1 0 3.502850 -1.851007 -0.819108 9 1 0 1.383861 -2.615998 0.245361 10 6 0 -0.533255 -1.056878 1.197591 11 6 0 0.078808 1.790727 0.944210 12 1 0 2.393160 2.266690 -0.231064 13 1 0 3.995744 0.546428 -1.067276 14 1 0 0.225918 2.839736 0.720579 15 16 0 -1.971824 -0.159610 -0.619114 16 8 0 -3.214894 -0.670855 -0.154718 17 8 0 -1.470562 1.181436 -0.598305 18 1 0 -0.809781 1.609715 1.534925 19 1 0 -0.794385 -2.106172 1.229782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349923 0.000000 3 C 2.463524 1.467941 0.000000 4 C 2.860242 2.512552 1.475305 0.000000 5 C 2.432509 2.828563 2.517626 1.466530 0.000000 6 C 1.453830 2.439396 2.871211 2.463015 1.349468 7 H 4.605610 3.451666 2.157297 2.795426 4.237835 8 H 1.089920 2.134839 3.464564 3.948853 3.391269 9 H 2.131819 1.089560 2.185784 3.485738 3.918065 10 C 3.683568 2.449099 1.356323 2.482412 3.778593 11 C 4.212424 3.771672 2.477193 1.353785 2.442605 12 H 3.437190 3.919191 3.489671 2.184671 1.090831 13 H 2.182928 3.396270 3.957908 3.463704 2.135678 14 H 4.864590 4.648470 3.472631 2.142876 2.697887 15 S 4.841764 3.925316 2.949540 3.295098 4.410093 16 O 6.005751 4.921514 3.942553 4.478655 5.723524 17 O 4.834885 4.192484 3.046773 2.698763 3.695479 18 H 4.925715 4.227475 2.782788 2.159225 3.456211 19 H 4.047766 2.703662 2.143901 3.479051 4.657551 6 7 8 9 10 6 C 0.000000 7 H 4.935468 0.000000 8 H 2.181646 5.560709 0.000000 9 H 3.441061 3.709873 2.491670 0.000000 10 C 4.225531 1.083392 4.581251 2.648193 0.000000 11 C 3.678401 2.722723 5.300526 4.648739 2.923641 12 H 2.132426 4.943863 4.304955 5.008624 4.653070 13 H 1.087978 6.017925 2.460128 4.306494 5.311501 14 H 4.040848 3.749490 5.925537 5.597472 3.998435 15 S 5.052199 2.567428 5.733487 4.247561 2.484952 16 O 6.361416 2.826540 6.852901 5.009210 3.028026 17 O 4.622613 2.924637 5.829176 4.824936 3.018914 18 H 4.610391 2.118162 6.009730 4.932716 2.702033 19 H 4.879222 1.795095 4.767525 2.444128 1.081778 11 12 13 14 15 11 C 0.000000 12 H 2.638946 0.000000 13 H 4.575668 2.495361 0.000000 14 H 1.082623 2.435353 4.761016 0.000000 15 S 3.233092 5.009052 6.025878 3.952332 0.000000 16 O 4.256231 6.331293 7.369386 4.992953 1.422061 17 O 2.269611 4.030011 5.523013 2.714306 1.431818 18 H 1.082267 3.716069 5.567325 1.802438 3.020057 19 H 4.003728 5.605038 5.937854 5.075659 2.931533 16 17 18 19 16 O 0.000000 17 O 2.582721 0.000000 18 H 3.720277 2.273923 0.000000 19 H 3.136214 3.821975 3.728427 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9400878 0.6759856 0.5840442 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3962292410 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000461 0.000092 0.000452 Rot= 1.000000 -0.000055 -0.000055 0.000040 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579571191452E-02 A.U. after 14 cycles NFock= 13 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=1.42D-02 Max=1.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=3.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.73D-05 Max=6.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.49D-05 Max=2.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.32D-06 Max=6.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.39D-07 Max=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.55D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.93D-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 -0.000000814 -0.000146757 -0.000365346 2 6 0.000086013 -0.000035664 -0.000097140 3 6 0.000483333 0.000084727 0.000587857 4 6 0.000762709 0.000226626 0.000694492 5 6 0.000641503 0.000003907 0.000223459 6 6 0.000203861 -0.000150662 -0.000288921 7 1 0.000085401 0.000013426 0.000064442 8 1 -0.000021172 -0.000014654 -0.000061654 9 1 -0.000008409 -0.000000858 -0.000027821 10 6 0.001606258 -0.000182986 0.002592853 11 6 0.002223062 0.000747799 0.002478128 12 1 0.000069627 -0.000003599 0.000013356 13 1 -0.000000829 -0.000027440 -0.000061466 14 1 0.000331776 0.000022022 0.000434329 15 16 -0.003773781 0.000574478 -0.003351268 16 8 -0.000397629 -0.001277799 -0.000286344 17 8 -0.002586031 0.000102880 -0.002864192 18 1 0.000126711 0.000078806 0.000011112 19 1 0.000168411 -0.000014251 0.000304123 ------------------------------------------------------------------- Cartesian Forces: Max 0.003773781 RMS 0.001080197 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 = 0.000000610 at pt 67 Maximum DWI gradient std dev = 0.011752595 at pt 71 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 1.34618 # 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 2.765207 -1.144979 -0.441598 2 6 0 1.618038 -1.557358 0.137260 3 6 0 0.640068 -0.607899 0.684292 4 6 0 0.950089 0.830453 0.554524 5 6 0 2.198421 1.199392 -0.122825 6 6 0 3.062904 0.271605 -0.582955 7 1 0 -1.189940 -0.452066 1.814199 8 1 0 3.501237 -1.852170 -0.823660 9 1 0 1.383206 -2.616024 0.243543 10 6 0 -0.523547 -1.057626 1.212399 11 6 0 0.092064 1.794384 0.958279 12 1 0 2.398169 2.266446 -0.229777 13 1 0 3.995906 0.544542 -1.071624 14 1 0 0.247906 2.844744 0.748006 15 16 0 -1.979956 -0.158136 -0.626373 16 8 0 -3.216691 -0.676626 -0.155968 17 8 0 -1.481831 1.181572 -0.610515 18 1 0 -0.804470 1.613249 1.536331 19 1 0 -0.783614 -2.106883 1.249595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349492 0.000000 3 C 2.464203 1.468721 0.000000 4 C 2.861685 2.514340 1.477094 0.000000 5 C 2.432887 2.829163 2.519167 1.467396 0.000000 6 C 1.454413 2.439561 2.872207 2.463769 1.349015 7 H 4.605642 3.452323 2.156364 2.794881 4.237967 8 H 1.089877 2.134648 3.465316 3.950217 3.391243 9 H 2.131505 1.089594 2.186111 3.487478 3.918699 10 C 3.682287 2.447865 1.354678 2.483796 3.779691 11 C 4.212506 3.773175 2.479181 1.352179 2.441217 12 H 3.437646 3.919797 3.491175 2.184981 1.090845 13 H 2.183126 3.396122 3.958915 3.464550 2.135416 14 H 4.865167 4.650675 3.475426 2.141930 2.696301 15 S 4.850214 3.935292 2.963892 3.310134 4.422135 16 O 6.006999 4.923035 3.947828 4.487553 5.730966 17 O 4.845482 4.203581 3.062872 2.719344 3.712467 18 H 4.925709 4.228320 2.783192 2.157589 3.455637 19 H 4.047162 2.703183 2.143220 3.480918 4.659133 6 7 8 9 10 6 C 0.000000 7 H 4.935254 0.000000 8 H 2.181856 5.561091 0.000000 9 H 3.441349 3.710897 2.491676 0.000000 10 C 4.225256 1.083026 4.579926 2.646318 0.000000 11 C 3.676976 2.724459 5.300484 4.650763 2.928740 12 H 2.132135 4.943954 4.304934 5.009261 4.654649 13 H 1.088019 6.017824 2.459759 4.306396 5.311230 14 H 4.039396 3.751416 5.925816 5.600301 4.004908 15 S 5.061324 2.582036 5.740397 4.255447 2.512228 16 O 6.365121 2.835437 6.852610 5.007986 3.044768 17 O 4.635020 2.938233 5.837806 4.833176 3.042257 18 H 4.609551 2.119275 6.009808 4.933962 2.705074 19 H 4.879667 1.795076 4.766887 2.442638 1.081646 11 12 13 14 15 11 C 0.000000 12 H 2.636749 0.000000 13 H 4.574123 2.495280 0.000000 14 H 1.082477 2.431897 4.759148 0.000000 15 S 3.258332 5.020346 6.033485 3.983663 0.000000 16 O 4.277300 6.339857 7.372329 5.022016 1.421135 17 O 2.305168 4.046766 5.533899 2.757482 1.429405 18 H 1.082001 3.715198 5.566612 1.801535 3.032633 19 H 4.008935 5.606987 5.938176 5.082738 2.957719 16 17 18 19 16 O 0.000000 17 O 2.582489 0.000000 18 H 3.731785 2.292185 0.000000 19 H 3.152951 3.842063 3.731224 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9262138 0.6727018 0.5823264 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9972877757 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000474 0.000092 0.000472 Rot= 1.000000 -0.000055 -0.000059 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) = -0.634558594595E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=8.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=2.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.59D-05 Max=6.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.45D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.02D-06 Max=6.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.25D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=9.74D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.67D-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 -0.000021483 -0.000152360 -0.000406794 2 6 0.000087653 -0.000015514 -0.000079513 3 6 0.000516586 0.000110307 0.000622000 4 6 0.000803934 0.000220060 0.000722243 5 6 0.000689289 -0.000013961 0.000273523 6 6 0.000217917 -0.000165214 -0.000294589 7 1 0.000089132 0.000023599 0.000077718 8 1 -0.000027272 -0.000016361 -0.000069685 9 1 -0.000010523 0.000001623 -0.000025685 10 6 0.001559632 -0.000062681 0.002491976 11 6 0.002122134 0.000654293 0.002347795 12 1 0.000075966 -0.000005145 0.000022515 13 1 -0.000000095 -0.000028504 -0.000062172 14 1 0.000308953 0.000012141 0.000404792 15 16 -0.003796025 0.000583798 -0.003306056 16 8 -0.000388373 -0.001355738 -0.000299038 17 8 -0.002514988 0.000141990 -0.002749685 18 1 0.000124488 0.000070082 0.000034130 19 1 0.000163076 -0.000002413 0.000296524 ------------------------------------------------------------------- Cartesian Forces: Max 0.003796025 RMS 0.001059461 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= -0.0000084503 Current lowest Hessian eigenvalue = 0.0000446035 Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000389 at pt 33 Maximum DWI gradient std dev = 0.009889956 at pt 71 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 1.61545 # 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 2.764883 -1.146062 -0.444094 2 6 0 1.618758 -1.557437 0.136716 3 6 0 0.642879 -0.607405 0.688245 4 6 0 0.954673 0.832149 0.559025 5 6 0 2.202863 1.199231 -0.121165 6 6 0 3.064203 0.270751 -0.584703 7 1 0 -1.185027 -0.448638 1.819445 8 1 0 3.499167 -1.853497 -0.828935 9 1 0 1.382401 -2.615909 0.241823 10 6 0 -0.513988 -1.057705 1.227032 11 6 0 0.104937 1.797683 0.971987 12 1 0 2.403781 2.266104 -0.227819 13 1 0 3.996142 0.542509 -1.076130 14 1 0 0.269027 2.849102 0.774366 15 16 0 -1.988362 -0.156640 -0.633724 16 8 0 -3.218492 -0.682895 -0.157308 17 8 0 -1.493098 1.181949 -0.622553 18 1 0 -0.798329 1.616596 1.539045 19 1 0 -0.772936 -2.106912 1.269479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349137 0.000000 3 C 2.464801 1.469383 0.000000 4 C 2.862940 2.515846 1.478590 0.000000 5 C 2.433217 2.829646 2.520442 1.468124 0.000000 6 C 1.454896 2.439678 2.873041 2.464427 1.348647 7 H 4.605626 3.452857 2.155472 2.794170 4.237834 8 H 1.089835 2.134495 3.465972 3.951402 3.391237 9 H 2.131241 1.089621 2.186384 3.488936 3.919210 10 C 3.681231 2.446861 1.353293 2.484904 3.780565 11 C 4.212627 3.774409 2.480794 1.350868 2.440168 12 H 3.438030 3.920283 3.492421 2.185238 1.090854 13 H 2.183287 3.395987 3.959760 3.465280 2.135203 14 H 4.865724 4.652522 3.477732 2.141163 2.695139 15 S 4.858832 3.945520 2.978963 3.325929 4.434802 16 O 6.008123 4.924456 3.953586 4.497088 5.738885 17 O 4.856118 4.214781 3.079346 2.740450 3.729854 18 H 4.925606 4.228868 2.783365 2.156110 3.455090 19 H 4.046693 2.702827 2.142635 3.482449 4.660455 6 7 8 9 10 6 C 0.000000 7 H 4.934917 0.000000 8 H 2.182034 5.561404 0.000000 9 H 3.441571 3.711824 2.491685 0.000000 10 C 4.225001 1.082686 4.578831 2.644792 0.000000 11 C 3.675876 2.725464 5.300494 4.652403 2.932807 12 H 2.131891 4.943749 4.304919 5.009774 4.655929 13 H 1.088055 6.017578 2.459458 4.306304 5.310981 14 H 4.038313 3.752540 5.926113 5.602638 4.010132 15 S 5.070846 2.597816 5.747209 4.263406 2.539313 16 O 6.369016 2.845595 6.851886 5.006403 3.061245 17 O 4.647656 2.952470 5.846301 4.841422 3.065236 18 H 4.608770 2.119753 6.009771 4.934822 2.707414 19 H 4.880052 1.795035 4.766385 2.441440 1.081522 11 12 13 14 15 11 C 0.000000 12 H 2.635077 0.000000 13 H 4.572934 2.495201 0.000000 14 H 1.082341 2.429286 4.757741 0.000000 15 S 3.283228 5.032431 6.041426 4.014101 0.000000 16 O 4.298111 6.349135 7.375419 5.050327 1.420259 17 O 2.339958 4.064095 5.544941 2.799261 1.427316 18 H 1.081775 3.714454 5.565946 1.800848 3.046550 19 H 4.013106 5.608627 5.938469 5.088506 2.983790 16 17 18 19 16 O 0.000000 17 O 2.582844 0.000000 18 H 3.744658 2.311737 0.000000 19 H 3.169273 3.861997 3.733339 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9126183 0.6693483 0.5805765 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5991769063 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000480 0.000092 0.000484 Rot= 1.000000 -0.000054 -0.000062 0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.687456976277E-02 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=8.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.41D-05 Max=2.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.77D-06 Max=6.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=9.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.14D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=7.03D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.16D-08 Max=9.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-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 -0.000043752 -0.000153922 -0.000437754 2 6 0.000085576 0.000001126 -0.000059008 3 6 0.000540037 0.000130994 0.000641710 4 6 0.000828287 0.000207950 0.000732135 5 6 0.000719250 -0.000028029 0.000314460 6 6 0.000225442 -0.000175150 -0.000290856 7 1 0.000090410 0.000031832 0.000085981 8 1 -0.000032930 -0.000017261 -0.000075859 9 1 -0.000012104 0.000003668 -0.000022686 10 6 0.001472476 0.000045719 0.002331523 11 6 0.001980388 0.000560926 0.002170471 12 1 0.000080690 -0.000006428 0.000030890 13 1 0.000000794 -0.000029013 -0.000060727 14 1 0.000279694 0.000005351 0.000365051 15 16 -0.003719134 0.000573313 -0.003175578 16 8 -0.000363534 -0.001391004 -0.000306422 17 8 -0.002404624 0.000170905 -0.002574999 18 1 0.000120790 0.000060783 0.000052384 19 1 0.000152243 0.000008240 0.000279283 ------------------------------------------------------------------- Cartesian Forces: Max 0.003719134 RMS 0.001015399 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 = 0.000000235 at pt 33 Maximum DWI gradient std dev = 0.008547332 at pt 71 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 1.88472 # 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 2.764426 -1.147178 -0.446915 2 6 0 1.619464 -1.557428 0.136295 3 6 0 0.646060 -0.606708 0.692486 4 6 0 0.959714 0.833774 0.563790 5 6 0 2.207667 1.199003 -0.119150 6 6 0 3.065630 0.269751 -0.586518 7 1 0 -1.179496 -0.444765 1.825393 8 1 0 3.496616 -1.854977 -0.834951 9 1 0 1.381453 -2.615669 0.240233 10 6 0 -0.504594 -1.057150 1.241417 11 6 0 0.117479 1.800673 0.985307 12 1 0 2.410027 2.265672 -0.225163 13 1 0 3.996469 0.540319 -1.080749 14 1 0 0.289181 2.852883 0.799418 15 16 0 -1.997005 -0.155126 -0.641138 16 8 0 -3.220271 -0.689631 -0.158746 17 8 0 -1.504433 1.182532 -0.634391 18 1 0 -0.791444 1.619738 1.542935 19 1 0 -0.762506 -2.106263 1.289154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348843 0.000000 3 C 2.465323 1.469943 0.000000 4 C 2.864032 2.517115 1.479841 0.000000 5 C 2.433511 2.830044 2.521500 1.468736 0.000000 6 C 1.455300 2.439761 2.873734 2.464997 1.348348 7 H 4.605571 3.453296 2.154613 2.793300 4.237463 8 H 1.089795 2.134374 3.466541 3.952433 3.391247 9 H 2.131021 1.089645 2.186609 3.490159 3.919631 10 C 3.680361 2.446057 1.352119 2.485753 3.781233 11 C 4.212768 3.775397 2.482060 1.349789 2.439410 12 H 3.438359 3.920680 3.493455 2.185448 1.090858 13 H 2.183419 3.395864 3.960464 3.465906 2.135029 14 H 4.866278 4.654055 3.479592 2.140545 2.694378 15 S 4.867557 3.955970 2.994707 3.342449 4.448079 16 O 6.009076 4.925765 3.959797 4.507228 5.747262 17 O 4.866811 4.226118 3.096224 2.762117 3.747724 18 H 4.925397 4.229125 2.783297 2.154766 3.454593 19 H 4.046360 2.702607 2.142134 3.483678 4.661548 6 7 8 9 10 6 C 0.000000 7 H 4.934464 0.000000 8 H 2.182186 5.561668 0.000000 9 H 3.441745 3.712683 2.491703 0.000000 10 C 4.224749 1.082376 4.577937 2.643581 0.000000 11 C 3.675044 2.725780 5.300536 4.653691 2.935935 12 H 2.131688 4.943270 4.304912 5.010194 4.656932 13 H 1.088087 6.017197 2.459210 4.306223 5.310737 14 H 4.037580 3.752881 5.926444 5.604534 4.014199 15 S 5.080726 2.614572 5.753862 4.271424 2.566116 16 O 6.373065 2.856839 6.850683 5.004466 3.077407 17 O 4.660572 2.967190 5.854671 4.849705 3.087800 18 H 4.608042 2.119561 6.009612 4.935300 2.709045 19 H 4.880390 1.794996 4.766034 2.440551 1.081405 11 12 13 14 15 11 C 0.000000 12 H 2.633864 0.000000 13 H 4.572050 2.495129 0.000000 14 H 1.082212 2.427461 4.756780 0.000000 15 S 3.307796 5.045318 6.049680 4.043509 0.000000 16 O 4.318685 6.359126 7.378632 5.077769 1.419428 17 O 2.374050 4.082114 5.556221 2.839530 1.425483 18 H 1.081585 3.713868 5.565336 1.800337 3.061649 19 H 4.016322 5.609985 5.938744 5.093036 3.009477 16 17 18 19 16 O 0.000000 17 O 2.583666 0.000000 18 H 3.758737 2.332434 0.000000 19 H 3.184945 3.881579 3.734747 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8993180 0.6659372 0.5787953 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2028574791 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000482 0.000093 0.000488 Rot= 1.000000 -0.000053 -0.000065 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) = -0.737411208922E-02 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.48D-05 Max=6.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=9.27D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.86D-08 Max=5.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.14D-08 Max=9.15D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.64D-09 Max=1.91D-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 -0.000065653 -0.000152672 -0.000457789 2 6 0.000081460 0.000013938 -0.000038327 3 6 0.000553108 0.000146067 0.000648872 4 6 0.000837368 0.000193804 0.000728485 5 6 0.000734703 -0.000038819 0.000345499 6 6 0.000227441 -0.000180665 -0.000280187 7 1 0.000089533 0.000037956 0.000090061 8 1 -0.000037887 -0.000017428 -0.000080047 9 1 -0.000013175 0.000005256 -0.000019298 10 6 0.001363424 0.000134801 0.002139841 11 6 0.001823368 0.000477516 0.001972729 12 1 0.000083902 -0.000007530 0.000037988 13 1 0.000001699 -0.000029078 -0.000057845 14 1 0.000248827 0.000001650 0.000321505 15 16 -0.003574546 0.000546959 -0.002993819 16 8 -0.000329361 -0.001391660 -0.000309338 17 8 -0.002278334 0.000190926 -0.002370005 18 1 0.000115874 0.000052116 0.000065457 19 1 0.000138251 0.000016864 0.000256216 ------------------------------------------------------------------- Cartesian Forces: Max 0.003574546 RMS 0.000958082 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 = 0.000000129 at pt 33 Maximum DWI gradient std dev = 0.007520170 at pt 71 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 2.15399 # 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 2.763817 -1.148332 -0.450053 2 6 0 1.620154 -1.557344 0.135999 3 6 0 0.649591 -0.605827 0.697019 4 6 0 0.965198 0.835350 0.568821 5 6 0 2.212841 1.198715 -0.116784 6 6 0 3.067177 0.268612 -0.588384 7 1 0 -1.173440 -0.440464 1.831921 8 1 0 3.493571 -1.856601 -0.841698 9 1 0 1.380374 -2.615316 0.238797 10 6 0 -0.495383 -1.056011 1.255491 11 6 0 0.129741 1.803415 0.998218 12 1 0 2.416927 2.265152 -0.221803 13 1 0 3.996898 0.537965 -1.085439 14 1 0 0.308361 2.856182 0.823020 15 16 0 -2.005846 -0.153609 -0.648587 16 8 0 -3.222005 -0.696796 -0.160286 17 8 0 -1.515906 1.183297 -0.646001 18 1 0 -0.783897 1.622704 1.547848 19 1 0 -0.752447 -2.104973 1.308382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348597 0.000000 3 C 2.465774 1.470416 0.000000 4 C 2.864984 2.518191 1.480890 0.000000 5 C 2.433777 2.830378 2.522380 1.469253 0.000000 6 C 1.455642 2.439820 2.874305 2.465488 1.348105 7 H 4.605484 3.453657 2.153785 2.792292 4.236893 8 H 1.089757 2.134276 3.467032 3.953332 3.391272 9 H 2.130839 1.089664 2.186792 3.491187 3.919984 10 C 3.679646 2.445424 1.351119 2.486375 3.781721 11 C 4.212915 3.776169 2.483024 1.348895 2.438892 12 H 3.438649 3.921014 3.494315 2.185621 1.090857 13 H 2.183529 3.395753 3.961046 3.466442 2.134887 14 H 4.866838 4.655321 3.481066 2.140050 2.693970 15 S 4.876328 3.966601 3.011063 3.359646 4.461941 16 O 6.009818 4.926950 3.966421 4.517934 5.756076 17 O 4.877593 4.237630 3.113525 2.784373 3.766147 18 H 4.925092 4.229124 2.783011 2.153544 3.454158 19 H 4.046155 2.702520 2.141707 3.484645 4.662444 6 7 8 9 10 6 C 0.000000 7 H 4.933913 0.000000 8 H 2.182318 5.561895 0.000000 9 H 3.441886 3.713488 2.491730 0.000000 10 C 4.224493 1.082096 4.577216 2.642644 0.000000 11 C 3.674432 2.725497 5.300599 4.654674 2.938245 12 H 2.131520 4.942558 4.304914 5.010546 4.657690 13 H 1.088115 6.016702 2.459003 4.306156 5.310490 14 H 4.037158 3.752531 5.926818 5.606052 4.017249 15 S 5.090919 2.632129 5.760300 4.279479 2.592555 16 O 6.377232 2.869008 6.848972 5.002187 3.093206 17 O 4.673822 2.982277 5.862945 4.858062 3.109925 18 H 4.607366 2.118750 6.009345 4.935433 2.710023 19 H 4.880692 1.794970 4.765836 2.439956 1.081295 11 12 13 14 15 11 C 0.000000 12 H 2.633035 0.000000 13 H 4.571421 2.495065 0.000000 14 H 1.082090 2.426319 4.756222 0.000000 15 S 3.332062 5.058999 6.058221 4.071857 0.000000 16 O 4.339054 6.369810 7.381944 5.104314 1.418638 17 O 2.407520 4.100918 5.567815 2.878283 1.423856 18 H 1.081428 3.713446 5.564788 1.799965 3.077787 19 H 4.018700 5.611095 5.939004 5.096464 3.034561 16 17 18 19 16 O 0.000000 17 O 2.584849 0.000000 18 H 3.773880 2.354121 0.000000 19 H 3.199791 3.900666 3.735493 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8863188 0.6624810 0.5769829 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8089359392 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000482 0.000095 0.000486 Rot= 1.000000 -0.000051 -0.000066 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) = -0.784014428746E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-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=1.43D-02 Max=1.70D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.45D-05 Max=6.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.33D-05 Max=2.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.96D-07 Max=2.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.72D-08 Max=5.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.61D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085394 -0.000149393 -0.000466950 2 6 0.000076139 0.000023434 -0.000019429 3 6 0.000555916 0.000155902 0.000644542 4 6 0.000833130 0.000179487 0.000714262 5 6 0.000738268 -0.000047102 0.000366819 6 6 0.000225143 -0.000182376 -0.000264618 7 1 0.000086903 0.000041988 0.000090927 8 1 -0.000041943 -0.000016981 -0.000082166 9 1 -0.000013822 0.000006442 -0.000015892 10 6 0.001245243 0.000202223 0.001936764 11 6 0.001666645 0.000408458 0.001772175 12 1 0.000085713 -0.000008539 0.000043563 13 1 0.000002520 -0.000028788 -0.000054092 14 1 0.000219412 0.000000384 0.000278558 15 16 -0.003386724 0.000508378 -0.002785431 16 8 -0.000290608 -0.001365522 -0.000308358 17 8 -0.002149677 0.000204021 -0.002154728 18 1 0.000110176 0.000044810 0.000073659 19 1 0.000122958 0.000023174 0.000230394 ------------------------------------------------------------------- Cartesian Forces: Max 0.003386724 RMS 0.000894367 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 = 0.000000058 at pt 33 Maximum DWI gradient std dev = 0.006716287 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 2.42326 # 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 2.763050 -1.149525 -0.453485 2 6 0 1.620826 -1.557196 0.135827 3 6 0 0.653440 -0.604778 0.701830 4 6 0 0.971097 0.836895 0.574107 5 6 0 2.218383 1.198369 -0.114081 6 6 0 3.068839 0.267344 -0.590283 7 1 0 -1.166948 -0.435781 1.838922 8 1 0 3.490039 -1.858356 -0.849133 9 1 0 1.379169 -2.614864 0.237525 10 6 0 -0.486376 -1.054352 1.269202 11 6 0 0.141782 1.805979 1.010707 12 1 0 2.424483 2.264547 -0.217755 13 1 0 3.997436 0.535444 -1.090165 14 1 0 0.326635 2.859107 0.845119 15 16 0 -2.014842 -0.152106 -0.656046 16 8 0 -3.223674 -0.704349 -0.161926 17 8 0 -1.527581 1.184227 -0.657358 18 1 0 -0.775767 1.625554 1.553624 19 1 0 -0.742842 -2.103096 1.326977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348391 0.000000 3 C 2.466162 1.470814 0.000000 4 C 2.865816 2.519108 1.481770 0.000000 5 C 2.434022 2.830665 2.523113 1.469690 0.000000 6 C 1.455933 2.439861 2.874771 2.465910 1.347906 7 H 4.605371 3.453953 2.152987 2.791183 4.236170 8 H 1.089722 2.134198 3.467454 3.954119 3.391310 9 H 2.130689 1.089680 2.186940 3.492056 3.920288 10 C 3.679059 2.444931 1.350262 2.486806 3.782056 11 C 4.213064 3.776762 2.483737 1.348150 2.438567 12 H 3.438907 3.921301 3.495034 2.185764 1.090853 13 H 2.183619 3.395655 3.961523 3.466900 2.134769 14 H 4.867404 4.656367 3.482217 2.139654 2.693850 15 S 4.885092 3.977364 3.027948 3.377460 4.476350 16 O 6.010329 4.928000 3.973412 4.529160 5.765294 17 O 4.888504 4.249354 3.131259 2.807230 3.785182 18 H 4.924710 4.228913 2.782547 2.152434 3.453790 19 H 4.046062 2.702549 2.141347 3.485391 4.663173 6 7 8 9 10 6 C 0.000000 7 H 4.933287 0.000000 8 H 2.182433 5.562094 0.000000 9 H 3.442002 3.714242 2.491767 0.000000 10 C 4.224230 1.081846 4.576641 2.641933 0.000000 11 C 3.673994 2.724739 5.300677 4.655404 2.939881 12 H 2.131382 4.941667 4.304925 5.010849 4.658244 13 H 1.088141 6.016119 2.458826 4.306103 5.310238 14 H 4.036991 3.751630 5.927232 5.607260 4.019453 15 S 5.101380 2.650333 5.766480 4.287535 2.618557 16 O 6.381489 2.881952 6.846746 4.999579 3.108606 17 O 4.687457 2.997648 5.871167 4.866529 3.131610 18 H 4.606742 2.117432 6.008991 4.935283 2.710451 19 H 4.880962 1.794964 4.765777 2.439619 1.081192 11 12 13 14 15 11 C 0.000000 12 H 2.632514 0.000000 13 H 4.570994 2.495010 0.000000 14 H 1.081975 2.425731 4.755998 0.000000 15 S 3.356068 5.073453 6.067015 4.099197 0.000000 16 O 4.359256 6.381155 7.385333 5.130015 1.417886 17 O 2.440448 4.120577 5.579790 2.915609 1.422396 18 H 1.081299 3.713179 5.564299 1.799701 3.094838 19 H 4.020380 5.611992 5.939251 5.098964 3.058877 16 17 18 19 16 O 0.000000 17 O 2.586291 0.000000 18 H 3.789962 2.376643 0.000000 19 H 3.213699 3.919171 3.735678 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8736202 0.6589914 0.5751392 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4177631973 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000480 0.000097 0.000479 Rot= 1.000000 -0.000050 -0.000067 0.000049 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.827150692953E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.29D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.22D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=9.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.88D-07 Max=2.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.61D-08 Max=5.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101665 -0.000144626 -0.000465730 2 6 0.000069940 0.000030370 -0.000003684 3 6 0.000549160 0.000161364 0.000629779 4 6 0.000817755 0.000165966 0.000691665 5 6 0.000732159 -0.000053561 0.000379000 6 6 0.000219837 -0.000181055 -0.000245708 7 1 0.000083049 0.000044120 0.000089477 8 1 -0.000044977 -0.000016064 -0.000082260 9 1 -0.000014167 0.000007307 -0.000012757 10 6 0.001126450 0.000249036 0.001735655 11 6 0.001519078 0.000354354 0.001580098 12 1 0.000086253 -0.000009514 0.000047533 13 1 0.000003223 -0.000028222 -0.000049868 14 1 0.000193077 0.000000698 0.000238902 15 16 -0.003174544 0.000461320 -0.002567749 16 8 -0.000250643 -0.001319869 -0.000303975 17 8 -0.002025840 0.000211943 -0.001942237 18 1 0.000104133 0.000039142 0.000077749 19 1 0.000107721 0.000027291 0.000204108 ------------------------------------------------------------------- Cartesian Forces: Max 0.003174544 RMS 0.000828852 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.006100351 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 2.69254 # 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 2.762124 -1.150757 -0.457172 2 6 0 1.621472 -1.556989 0.135769 3 6 0 0.657568 -0.603576 0.706885 4 6 0 0.977382 0.838425 0.579627 5 6 0 2.224283 1.197967 -0.111060 6 6 0 3.070613 0.265954 -0.592194 7 1 0 -1.160100 -0.430776 1.846306 8 1 0 3.486048 -1.860230 -0.857174 9 1 0 1.377840 -2.614320 0.236413 10 6 0 -0.477585 -1.052242 1.282509 11 6 0 0.153659 1.808435 1.022776 12 1 0 2.432681 2.263853 -0.213057 13 1 0 3.998091 0.532756 -1.094890 14 1 0 0.344125 2.861763 0.865743 15 16 0 -2.023953 -0.150638 -0.663495 16 8 0 -3.225264 -0.712243 -0.163665 17 8 0 -1.539519 1.185313 -0.668442 18 1 0 -0.767121 1.628368 1.560107 19 1 0 -0.733740 -2.100705 1.344804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348217 0.000000 3 C 2.466494 1.471150 0.000000 4 C 2.866548 2.519895 1.482512 0.000000 5 C 2.434250 2.830917 2.523726 1.470062 0.000000 6 C 1.456182 2.439889 2.875148 2.466273 1.347743 7 H 4.605239 3.454192 2.152221 2.790014 4.235344 8 H 1.089688 2.134135 3.467818 3.954812 3.391357 9 H 2.130567 1.089694 2.187059 3.492793 3.920552 10 C 3.678574 2.444550 1.349524 2.487086 3.782270 11 C 4.213212 3.777213 2.484252 1.347524 2.438388 12 H 3.439141 3.921552 3.495636 2.185884 1.090846 13 H 2.183693 3.395567 3.961911 3.467293 2.134671 14 H 4.867971 4.657236 3.483111 2.139340 2.693948 15 S 4.893806 3.988204 3.045266 3.395822 4.491261 16 O 6.010595 4.928906 3.980709 4.540847 5.774880 17 O 4.899590 4.261319 3.149419 2.830688 3.804870 18 H 4.924279 4.228548 2.781960 2.151428 3.453482 19 H 4.046057 2.702669 2.141044 3.485960 4.663762 6 7 8 9 10 6 C 0.000000 7 H 4.932611 0.000000 8 H 2.182535 5.562269 0.000000 9 H 3.442098 3.714938 2.491811 0.000000 10 C 4.223963 1.081626 4.576186 2.641402 0.000000 11 C 3.673689 2.723643 5.300767 4.655936 2.940987 12 H 2.131268 4.940655 4.304942 5.011115 4.658632 13 H 1.088165 6.015477 2.458674 4.306062 5.309983 14 H 4.037021 3.750335 5.927676 5.608218 4.020987 15 S 5.112067 2.669049 5.772376 4.295551 2.644064 16 O 6.385810 2.895533 6.844015 4.996652 3.123581 17 O 4.701526 3.013248 5.879394 4.875136 3.152866 18 H 4.606167 2.115755 6.008578 4.934919 2.710455 19 H 4.881202 1.794979 4.765831 2.439488 1.081097 11 12 13 14 15 11 C 0.000000 12 H 2.632228 0.000000 13 H 4.570724 2.494962 0.000000 14 H 1.081867 2.425566 4.756030 0.000000 15 S 3.379863 5.088638 6.076030 4.125642 0.000000 16 O 4.379336 6.393116 7.388780 5.154973 1.417173 17 O 2.472923 4.141134 5.592210 2.951664 1.421079 18 H 1.081196 3.713042 5.563867 1.799520 3.112699 19 H 4.021511 5.612710 5.939482 5.100724 3.082317 16 17 18 19 16 O 0.000000 17 O 2.587906 0.000000 18 H 3.806878 2.399860 0.000000 19 H 3.226607 3.937049 3.735433 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8612177 0.6554796 0.5732639 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0295194022 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000477 0.000100 0.000469 Rot= 1.000000 -0.000048 -0.000068 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) = -0.866885069360E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-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=1.43D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=9.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=6.50D-08 Max=5.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.27D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113712 -0.000138794 -0.000455140 2 6 0.000062916 0.000035445 0.000008095 3 6 0.000534086 0.000163418 0.000605983 4 6 0.000793560 0.000153673 0.000662525 5 6 0.000718275 -0.000058659 0.000382811 6 6 0.000212762 -0.000177487 -0.000224591 7 1 0.000078444 0.000044689 0.000086480 8 1 -0.000046938 -0.000014835 -0.000080498 9 1 -0.000014339 0.000007931 -0.000010100 10 6 0.001012498 0.000278260 0.001544972 11 6 0.001384986 0.000313483 0.001403210 12 1 0.000085664 -0.000010475 0.000049927 13 1 0.000003828 -0.000027456 -0.000045426 14 1 0.000170417 0.000001824 0.000203893 15 16 -0.002952287 0.000409533 -0.002352406 16 8 -0.000211654 -0.001261158 -0.000296700 17 8 -0.001910008 0.000216005 -0.001740652 18 1 0.000098096 0.000035024 0.000078706 19 1 0.000093407 0.000029580 0.000178911 ------------------------------------------------------------------- Cartesian Forces: Max 0.002952287 RMS 0.000764528 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 = 0.000000019 at pt 70 Maximum DWI gradient std dev = 0.005658566 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 2.96182 # 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 2.761050 -1.152027 -0.461068 2 6 0 1.622083 -1.556729 0.135805 3 6 0 0.661928 -0.602233 0.712139 4 6 0 0.984014 0.839950 0.585350 5 6 0 2.230522 1.197508 -0.107751 6 6 0 3.072496 0.264448 -0.594094 7 1 0 -1.152965 -0.425513 1.854000 8 1 0 3.481640 -1.862210 -0.865714 9 1 0 1.376382 -2.613689 0.235441 10 6 0 -0.469022 -1.049747 1.295387 11 6 0 0.165432 1.810845 1.034440 12 1 0 2.441488 2.263067 -0.207771 13 1 0 3.998871 0.529905 -1.099576 14 1 0 0.360980 2.864241 0.884980 15 16 0 -2.033139 -0.149224 -0.670917 16 8 0 -3.226762 -0.720437 -0.165492 17 8 0 -1.551769 1.186548 -0.679239 18 1 0 -0.758012 1.631228 1.567163 19 1 0 -0.725161 -2.097870 1.361783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348068 0.000000 3 C 2.466779 1.471435 0.000000 4 C 2.867197 2.520574 1.483141 0.000000 5 C 2.434462 2.831137 2.524237 1.470381 0.000000 6 C 1.456398 2.439905 2.875451 2.466587 1.347609 7 H 4.605092 3.454379 2.151491 2.788825 4.234460 8 H 1.089655 2.134084 3.468132 3.955426 3.391412 9 H 2.130466 1.089706 2.187153 3.493424 3.920785 10 C 3.678173 2.444254 1.348886 2.487251 3.782391 11 C 4.213358 3.777556 2.484620 1.346995 2.438315 12 H 3.439352 3.921774 3.496142 2.185985 1.090838 13 H 2.183755 3.395487 3.962226 3.467632 2.134589 14 H 4.868531 4.657963 3.483804 2.139089 2.694198 15 S 4.902438 3.999065 3.062915 3.414657 4.506623 16 O 6.010617 4.929651 3.988247 4.552933 5.784790 17 O 4.910899 4.273546 3.167984 2.854734 3.825238 18 H 4.923822 4.228085 2.781302 2.150519 3.453229 19 H 4.046118 2.702852 2.140790 3.486390 4.664237 6 7 8 9 10 6 C 0.000000 7 H 4.931910 0.000000 8 H 2.182624 5.562419 0.000000 9 H 3.442180 3.715568 2.491862 0.000000 10 C 4.223694 1.081432 4.575826 2.641006 0.000000 11 C 3.673485 2.722342 5.300864 4.656318 2.941702 12 H 2.131172 4.939580 4.304964 5.011350 4.658893 13 H 1.088187 6.014803 2.458542 4.306030 5.309728 14 H 4.037190 3.748801 5.928135 5.608980 4.022019 15 S 5.122943 2.688167 5.777980 4.303476 2.669036 16 O 6.390176 2.909633 6.840805 4.993405 3.138111 17 O 4.716073 3.029039 5.887691 4.883903 3.173720 18 H 4.605639 2.113870 6.008132 4.934414 2.710167 19 H 4.881414 1.795014 4.765968 2.439508 1.081008 11 12 13 14 15 11 C 0.000000 12 H 2.632113 0.000000 13 H 4.570568 2.494917 0.000000 14 H 1.081767 2.425701 4.756242 0.000000 15 S 3.403502 5.104502 6.085237 4.151337 0.000000 16 O 4.399341 6.405633 7.392269 5.179315 1.416500 17 O 2.505039 4.162604 5.605129 2.986645 1.419885 18 H 1.081113 3.713005 5.563483 1.799400 3.131287 19 H 4.022234 5.613282 5.939694 5.101921 3.104818 16 17 18 19 16 O 0.000000 17 O 2.589619 0.000000 18 H 3.824545 2.423656 0.000000 19 H 3.238503 3.954295 3.734894 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8491060 0.6519556 0.5713570 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6442854779 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000475 0.000104 0.000458 Rot= 1.000000 -0.000046 -0.000068 0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.903388237833E-02 A.U. after 14 cycles NFock= 13 Conv=0.43D-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=1.43D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=9.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.40D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.31D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000121298 -0.000132259 -0.000436651 2 6 0.000055062 0.000039168 0.000015653 3 6 0.000512336 0.000162945 0.000574951 4 6 0.000762818 0.000142733 0.000628490 5 6 0.000698251 -0.000062649 0.000379153 6 6 0.000204981 -0.000172383 -0.000202085 7 1 0.000073491 0.000044097 0.000082545 8 1 -0.000047848 -0.000013443 -0.000077173 9 1 -0.000014451 0.000008385 -0.000008042 10 6 0.000906587 0.000293722 0.001369512 11 6 0.001265729 0.000283034 0.001244884 12 1 0.000084098 -0.000011406 0.000050853 13 1 0.000004380 -0.000026559 -0.000040921 14 1 0.000151378 0.000003197 0.000173946 15 16 -0.002730412 0.000356470 -0.002146704 16 8 -0.000174867 -0.001194797 -0.000287094 17 8 -0.001803028 0.000217095 -0.001554578 18 1 0.000092313 0.000032152 0.000077523 19 1 0.000080480 0.000030499 0.000155737 ------------------------------------------------------------------- Cartesian Forces: Max 0.002730412 RMS 0.000703243 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 = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005379636 at pt 71 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 3.23110 # 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 2.759846 -1.153331 -0.465115 2 6 0 1.622644 -1.556417 0.135912 3 6 0 0.666472 -0.600759 0.717536 4 6 0 0.990953 0.841481 0.591239 5 6 0 2.237077 1.196990 -0.104191 6 6 0 3.074492 0.262833 -0.595956 7 1 0 -1.145601 -0.420047 1.861944 8 1 0 3.476873 -1.864285 -0.874624 9 1 0 1.374782 -2.612975 0.234574 10 6 0 -0.460690 -1.046926 1.307822 11 6 0 0.177155 1.813261 1.045727 12 1 0 2.450858 2.262185 -0.201979 13 1 0 3.999789 0.526892 -1.104182 14 1 0 0.377355 2.866616 0.902960 15 16 0 -2.042368 -0.147882 -0.678297 16 8 0 -3.228156 -0.728888 -0.167400 17 8 0 -1.564372 1.187924 -0.689741 18 1 0 -0.748481 1.634202 1.574687 19 1 0 -0.717103 -2.094661 1.377877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347940 0.000000 3 C 2.467025 1.471677 0.000000 4 C 2.867776 2.521164 1.483676 0.000000 5 C 2.434659 2.831330 2.524666 1.470658 0.000000 6 C 1.456585 2.439911 2.875694 2.466861 1.347497 7 H 4.604935 3.454518 2.150798 2.787652 4.233557 8 H 1.089625 2.134042 3.468404 3.955973 3.391470 9 H 2.130382 1.089717 2.187229 3.493966 3.920988 10 C 3.677837 2.444020 1.348331 2.487336 3.782444 11 C 4.213503 3.777821 2.484881 1.346545 2.438315 12 H 3.439544 3.921968 3.496568 2.186074 1.090828 13 H 2.183807 3.395413 3.962481 3.467926 2.134518 14 H 4.869072 4.658576 3.484345 2.138889 2.694544 15 S 4.910970 4.009890 3.080789 3.433889 4.522380 16 O 6.010404 4.930219 3.995955 4.565355 5.794978 17 O 4.922478 4.286044 3.186922 2.879342 3.846291 18 H 4.923362 4.227571 2.780620 2.149700 3.453019 19 H 4.046220 2.703072 2.140578 3.486715 4.664619 6 7 8 9 10 6 C 0.000000 7 H 4.931205 0.000000 8 H 2.182704 5.562544 0.000000 9 H 3.442247 3.716126 2.491916 0.000000 10 C 4.223429 1.081263 4.575538 2.640706 0.000000 11 C 3.673352 2.720948 5.300966 4.656592 2.942144 12 H 2.131091 4.938488 4.304987 5.011557 4.659059 13 H 1.088207 6.014119 2.458428 4.306007 5.309476 14 H 4.037448 3.747159 5.928596 5.609592 4.022691 15 S 5.133978 2.707599 5.783304 4.311256 2.693447 16 O 6.394572 2.924151 6.837156 4.989830 3.152189 17 O 4.731136 3.045002 5.896127 4.892833 3.194202 18 H 4.605157 2.111909 6.007675 4.933828 2.709703 19 H 4.881597 1.795066 4.766159 2.439626 1.080927 11 12 13 14 15 11 C 0.000000 12 H 2.632115 0.000000 13 H 4.570491 2.494875 0.000000 14 H 1.081675 2.426034 4.756570 0.000000 15 S 3.427043 5.120975 6.094617 4.176438 0.000000 16 O 4.419315 6.418638 7.395791 5.203176 1.415866 17 O 2.536889 4.184975 5.618595 3.020763 1.418799 18 H 1.081047 3.713041 5.563141 1.799325 3.150540 19 H 4.022670 5.613736 5.939884 5.102711 3.126360 16 17 18 19 16 O 0.000000 17 O 2.591368 0.000000 18 H 3.842896 2.447953 0.000000 19 H 3.249401 3.970928 3.734185 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8372797 0.6484280 0.5694190 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2621013193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000473 0.000107 0.000446 Rot= 1.000000 -0.000044 -0.000067 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) = -0.936886094553E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.80D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.97D-03 Max=9.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=6.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=9.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.30D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-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 -0.000124618 -0.000125327 -0.000412031 2 6 0.000046427 0.000041882 0.000019226 3 6 0.000485733 0.000160645 0.000538719 4 6 0.000727615 0.000133116 0.000591159 5 6 0.000673484 -0.000065645 0.000369086 6 6 0.000197275 -0.000166353 -0.000178873 7 1 0.000068508 0.000042723 0.000078102 8 1 -0.000047782 -0.000012017 -0.000072653 9 1 -0.000014578 0.000008719 -0.000006612 10 6 0.000810288 0.000299201 0.001211471 11 6 0.001160926 0.000260012 0.001106114 12 1 0.000081716 -0.000012263 0.000050480 13 1 0.000004930 -0.000025591 -0.000036452 14 1 0.000135552 0.000004464 0.000148879 15 16 -0.002516146 0.000304977 -0.001954820 16 8 -0.000140888 -0.001125070 -0.000275714 17 8 -0.001704481 0.000215883 -0.001386172 18 1 0.000086924 0.000030156 0.000075052 19 1 0.000069113 0.000030486 0.000135040 ------------------------------------------------------------------- Cartesian Forces: Max 0.002516146 RMS 0.000646042 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 = 0.000000046 at pt 68 Maximum DWI gradient std dev = 0.005244737 at pt 71 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 3.50039 # 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 2.758535 -1.154666 -0.469253 2 6 0 1.623139 -1.556055 0.136061 3 6 0 0.671151 -0.599163 0.723017 4 6 0 0.998158 0.843023 0.597249 5 6 0 2.243914 1.196415 -0.100427 6 6 0 3.076605 0.261115 -0.597753 7 1 0 -1.138051 -0.414425 1.870094 8 1 0 3.471812 -1.866447 -0.883769 9 1 0 1.373020 -2.612181 0.233762 10 6 0 -0.452590 -1.043829 1.319816 11 6 0 0.188877 1.815719 1.056679 12 1 0 2.460733 2.261206 -0.195781 13 1 0 4.000861 0.523722 -1.108660 14 1 0 0.393394 2.868944 0.919836 15 16 0 -2.051611 -0.146622 -0.685627 16 8 0 -3.229436 -0.737564 -0.169377 17 8 0 -1.577355 1.189438 -0.699947 18 1 0 -0.738553 1.637341 1.582609 19 1 0 -0.709550 -2.091134 1.393090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347829 0.000000 3 C 2.467239 1.471884 0.000000 4 C 2.868295 2.521680 1.484133 0.000000 5 C 2.434841 2.831498 2.525024 1.470900 0.000000 6 C 1.456749 2.439908 2.875886 2.467101 1.347403 7 H 4.604768 3.454615 2.150146 2.786521 4.232665 8 H 1.089595 2.134007 3.468641 3.956463 3.391531 9 H 2.130313 1.089728 2.187289 3.494435 3.921166 10 C 3.677551 2.443830 1.347847 2.487365 3.782449 11 C 4.213644 3.778029 2.485070 1.346161 2.438362 12 H 3.439718 3.922137 3.496927 2.186152 1.090817 13 H 2.183850 3.395344 3.962686 3.468184 2.134458 14 H 4.869589 4.659097 3.484774 2.138728 2.694942 15 S 4.919399 4.020630 3.098791 3.453442 4.538475 16 O 6.009966 4.930588 4.003760 4.578048 5.805393 17 O 4.934368 4.298814 3.206196 2.904477 3.868019 18 H 4.922914 4.227041 2.779949 2.148964 3.452846 19 H 4.046345 2.703307 2.140400 3.486962 4.664925 6 7 8 9 10 6 C 0.000000 7 H 4.930512 0.000000 8 H 2.182776 5.562640 0.000000 9 H 3.442303 3.716610 2.491972 0.000000 10 C 4.223171 1.081116 4.575305 2.640472 0.000000 11 C 3.673270 2.719545 5.301070 4.656789 2.942403 12 H 2.131020 4.937416 4.305012 5.011738 4.659156 13 H 1.088226 6.013444 2.458328 4.305988 5.309231 14 H 4.037755 3.745507 5.929044 5.610088 4.023116 15 S 5.145151 2.727273 5.788373 4.318837 2.717287 16 O 6.398986 2.939005 6.833114 4.985911 3.165812 17 O 4.746743 3.061123 5.904769 4.901921 3.214346 18 H 4.604717 2.109974 6.007223 4.933211 2.709153 19 H 4.881752 1.795132 4.766378 2.439801 1.080854 11 12 13 14 15 11 C 0.000000 12 H 2.632193 0.000000 13 H 4.570466 2.494833 0.000000 14 H 1.081589 2.426486 4.756960 0.000000 15 S 3.450536 5.137979 6.104157 4.201095 0.000000 16 O 4.439294 6.432055 7.399343 5.226679 1.415272 17 O 2.568568 4.208209 5.632647 3.054225 1.417808 18 H 1.080995 3.713127 5.562834 1.799283 3.170417 19 H 4.022915 5.614095 5.940050 5.103217 3.146953 16 17 18 19 16 O 0.000000 17 O 2.593108 0.000000 18 H 3.861881 2.472705 0.000000 19 H 3.259337 3.986983 3.733401 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8257345 0.6449039 0.5674508 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8830033837 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000472 0.000111 0.000435 Rot= 1.000000 -0.000043 -0.000067 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) = -0.967627116063E-02 A.U. after 14 cycles NFock= 13 Conv=0.30D-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=1.44D-02 Max=1.82D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.98D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.75D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.21D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-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 -0.000124167 -0.000118247 -0.000383161 2 6 0.000037218 0.000043786 0.000019457 3 6 0.000456054 0.000157058 0.000499369 4 6 0.000689754 0.000124665 0.000552006 5 6 0.000645192 -0.000067695 0.000353833 6 6 0.000190100 -0.000159880 -0.000155607 7 1 0.000063699 0.000040894 0.000073500 8 1 -0.000046875 -0.000010651 -0.000067336 9 1 -0.000014755 0.000008974 -0.000005766 10 6 0.000724074 0.000297884 0.001071216 11 6 0.001069216 0.000241849 0.000986278 12 1 0.000078679 -0.000012998 0.000049024 13 1 0.000005507 -0.000024597 -0.000032101 14 1 0.000122418 0.000005453 0.000128195 15 16 -0.002314127 0.000257192 -0.001778734 16 8 -0.000109813 -0.001055076 -0.000263132 17 8 -0.001613454 0.000212797 -0.001235915 18 1 0.000081994 0.000028691 0.000071941 19 1 0.000059287 0.000029903 0.000116934 ------------------------------------------------------------------- Cartesian Forces: Max 0.002314127 RMS 0.000593408 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005230828 at pt 71 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 3.76968 # 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 2.757144 -1.156032 -0.473422 2 6 0 1.623555 -1.555644 0.136221 3 6 0 0.675920 -0.597453 0.728526 4 6 0 1.005591 0.844581 0.603337 5 6 0 2.251002 1.195783 -0.096509 6 6 0 3.078842 0.259299 -0.599457 7 1 0 -1.130350 -0.408677 1.878416 8 1 0 3.466525 -1.868686 -0.893017 9 1 0 1.371075 -2.611307 0.232953 10 6 0 -0.444718 -1.040496 1.331378 11 6 0 0.200641 1.818241 1.067342 12 1 0 2.471043 2.260128 -0.189286 13 1 0 4.002104 0.520399 -1.112964 14 1 0 0.409221 2.871260 0.935765 15 16 0 -2.060849 -0.145452 -0.692899 16 8 0 -3.230590 -0.746434 -0.171411 17 8 0 -1.590735 1.191082 -0.709863 18 1 0 -0.728245 1.640675 1.590889 19 1 0 -0.702480 -2.087336 1.407449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347731 0.000000 3 C 2.467425 1.472062 0.000000 4 C 2.868763 2.522133 1.484526 0.000000 5 C 2.435010 2.831643 2.525324 1.471113 0.000000 6 C 1.456892 2.439897 2.876038 2.467314 1.347323 7 H 4.604594 3.454673 2.149533 2.785449 4.231803 8 H 1.089567 2.133978 3.468849 3.956904 3.391591 9 H 2.130253 1.089738 2.187337 3.494843 3.921320 10 C 3.677305 2.443671 1.347422 2.487359 3.782420 11 C 4.213782 3.778197 2.485209 1.345830 2.438438 12 H 3.439874 3.922283 3.497229 2.186223 1.090805 13 H 2.183887 3.395278 3.962850 3.468411 2.134405 14 H 4.870075 4.659545 3.485118 2.138596 2.695361 15 S 4.927727 4.031241 3.116834 3.473247 4.554848 16 O 6.009321 4.930738 4.011596 4.590947 5.815983 17 O 4.946605 4.311846 3.225763 2.930096 3.890394 18 H 4.922488 4.226520 2.779310 2.148304 3.452702 19 H 4.046480 2.703545 2.140251 3.487153 4.665170 6 7 8 9 10 6 C 0.000000 7 H 4.929842 0.000000 8 H 2.182841 5.562708 0.000000 9 H 3.442347 3.717022 2.492028 0.000000 10 C 4.222921 1.080989 4.575111 2.640282 0.000000 11 C 3.673222 2.718188 5.301173 4.656933 2.942547 12 H 2.130957 4.936389 4.305035 5.011895 4.659205 13 H 1.088244 6.012788 2.458242 4.305972 5.308995 14 H 4.038085 3.743909 5.929472 5.610495 4.023376 15 S 5.156449 2.747139 5.793224 4.326170 2.740562 16 O 6.403410 2.954129 6.828727 4.981625 3.178983 17 O 4.762914 3.077397 5.913679 4.911149 3.234186 18 H 4.604316 2.108129 6.006787 4.932595 2.708582 19 H 4.881881 1.795209 4.766608 2.440003 1.080787 11 12 13 14 15 11 C 0.000000 12 H 2.632318 0.000000 13 H 4.570476 2.494792 0.000000 14 H 1.081511 2.427001 4.757379 0.000000 15 S 3.474029 5.155432 6.113854 4.225439 0.000000 16 O 4.459307 6.445801 7.402922 5.249931 1.414717 17 O 2.600157 4.232245 5.647314 3.087217 1.416904 18 H 1.080953 3.713244 5.562557 1.799265 3.190889 19 H 4.023038 5.614379 5.940191 5.103532 3.166629 16 17 18 19 16 O 0.000000 17 O 2.594808 0.000000 18 H 3.881459 2.497896 0.000000 19 H 3.268357 4.002504 3.732610 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8144663 0.6413891 0.5654541 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5070460338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000473 0.000115 0.000425 Rot= 1.000000 -0.000041 -0.000066 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) = -0.995862007278E-02 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -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=1.44D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.12D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120645 -0.000111210 -0.000351867 2 6 0.000027727 0.000045021 0.000017220 3 6 0.000424899 0.000152555 0.000458829 4 6 0.000650710 0.000117188 0.000512403 5 6 0.000614437 -0.000068846 0.000334713 6 6 0.000183600 -0.000153322 -0.000132943 7 1 0.000059198 0.000038834 0.000068920 8 1 -0.000045287 -0.000009406 -0.000061591 9 1 -0.000014974 0.000009177 -0.000005393 10 6 0.000647682 0.000292190 0.000948040 11 6 0.000988872 0.000226611 0.000883755 12 1 0.000075151 -0.000013563 0.000046727 13 1 0.000006109 -0.000023607 -0.000027948 14 1 0.000111446 0.000006106 0.000111256 15 16 -0.002126902 0.000214475 -0.001618998 16 8 -0.000081516 -0.000986892 -0.000249860 17 8 -0.001528923 0.000208190 -0.001103203 18 1 0.000077531 0.000027494 0.000068622 19 1 0.000050887 0.000029003 0.000101319 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126902 RMS 0.000545448 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005308592 at pt 71 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 4.03897 # 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 2.755698 -1.157425 -0.477567 2 6 0 1.623876 -1.555185 0.136365 3 6 0 0.680740 -0.595638 0.734014 4 6 0 1.013213 0.846158 0.609463 5 6 0 2.258300 1.195094 -0.092489 6 6 0 3.081206 0.257390 -0.601046 7 1 0 -1.122520 -0.402828 1.886884 8 1 0 3.461079 -1.870996 -0.902245 9 1 0 1.368928 -2.610356 0.232097 10 6 0 -0.437066 -1.036959 1.342522 11 6 0 0.212479 1.820840 1.077767 12 1 0 2.481715 2.258953 -0.182604 13 1 0 4.003535 0.516928 -1.117053 14 1 0 0.424932 2.873588 0.950903 15 16 0 -2.070064 -0.144372 -0.700110 16 8 0 -3.231609 -0.755475 -0.173489 17 8 0 -1.604516 1.192852 -0.719501 18 1 0 -0.717563 1.644213 1.599510 19 1 0 -0.695864 -2.083304 1.421001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347645 0.000000 3 C 2.467587 1.472216 0.000000 4 C 2.869187 2.522534 1.484865 0.000000 5 C 2.435166 2.831766 2.525574 1.471304 0.000000 6 C 1.457018 2.439879 2.876157 2.467504 1.347254 7 H 4.604414 3.454698 2.148960 2.784443 4.230983 8 H 1.089540 2.133954 3.469030 3.957301 3.391650 9 H 2.130203 1.089747 2.187376 3.495200 3.921452 10 C 3.677089 2.443533 1.347047 2.487330 3.782369 11 C 4.213916 3.778336 2.485316 1.345544 2.438533 12 H 3.440015 3.922406 3.497483 2.186289 1.090793 13 H 2.183917 3.395215 3.962981 3.468613 2.134358 14 H 4.870530 4.659932 3.485399 2.138488 2.695783 15 S 4.935968 4.041692 3.134848 3.493240 4.571445 16 O 6.008484 4.930647 4.019400 4.603993 5.826696 17 O 4.959214 4.325127 3.245580 2.956154 3.913374 18 H 4.922090 4.226024 2.778717 2.147713 3.452583 19 H 4.046615 2.703774 2.140126 3.487303 4.665365 6 7 8 9 10 6 C 0.000000 7 H 4.929198 0.000000 8 H 2.182900 5.562746 0.000000 9 H 3.442381 3.717366 2.492084 0.000000 10 C 4.222681 1.080879 4.574946 2.640120 0.000000 11 C 3.673198 2.716908 5.301274 4.657040 2.942620 12 H 2.130901 4.935419 4.305057 5.012029 4.659219 13 H 1.088262 6.012157 2.458167 4.305957 5.308767 14 H 4.038419 3.742401 5.929876 5.610833 4.023529 15 S 5.167863 2.767160 5.797899 4.333215 2.763284 16 O 6.407834 2.969470 6.824042 4.976949 3.191707 17 O 4.779656 3.093825 5.922906 4.920497 3.253757 18 H 4.603952 2.106407 6.006374 4.932000 2.708026 19 H 4.881985 1.795294 4.766835 2.440213 1.080728 11 12 13 14 15 11 C 0.000000 12 H 2.632473 0.000000 13 H 4.570506 2.494751 0.000000 14 H 1.081439 2.427544 4.757803 0.000000 15 S 3.497557 5.173246 6.123705 4.249580 0.000000 16 O 4.479372 6.459793 7.406526 5.273011 1.414200 17 O 2.631731 4.257008 5.662610 3.119901 1.416078 18 H 1.080921 3.713384 5.562307 1.799264 3.211938 19 H 4.023087 5.614601 5.940309 5.103719 3.185435 16 17 18 19 16 O 0.000000 17 O 2.596447 0.000000 18 H 3.901596 2.523533 0.000000 19 H 3.276512 4.017535 3.731852 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8034703 0.6378885 0.5634310 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1343085801 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000474 0.000119 0.000417 Rot= 1.000000 -0.000040 -0.000065 0.000061 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102183156099E-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=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.02D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.58D-06 Max=6.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.03D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.32D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114865 -0.000104380 -0.000319753 2 6 0.000018383 0.000045675 0.000013485 3 6 0.000393539 0.000147416 0.000418738 4 6 0.000611611 0.000110489 0.000473494 5 6 0.000582167 -0.000069173 0.000313078 6 6 0.000177669 -0.000146872 -0.000111568 7 1 0.000055064 0.000036682 0.000064475 8 1 -0.000043194 -0.000008313 -0.000055733 9 1 -0.000015203 0.000009343 -0.000005353 10 6 0.000580457 0.000283790 0.000840616 11 6 0.000918108 0.000212999 0.000796419 12 1 0.000071292 -0.000013933 0.000043849 13 1 0.000006714 -0.000022639 -0.000024062 14 1 0.000102180 0.000006440 0.000097407 15 16 -0.001955525 0.000177487 -0.001475303 16 8 -0.000055722 -0.000921724 -0.000236337 17 8 -0.001449921 0.000202365 -0.000986751 18 1 0.000073494 0.000026393 0.000065327 19 1 0.000043751 0.000027955 0.000087974 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955525 RMS 0.000502029 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 = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.005448638 at pt 71 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 4.30826 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.754223 -1.158843 -0.481642 2 6 0 1.624095 -1.554679 0.136472 3 6 0 0.685577 -0.593726 0.739438 4 6 0 1.020991 0.847752 0.615591 5 6 0 2.265773 1.194351 -0.088414 6 6 0 3.083702 0.255394 -0.602500 7 1 0 -1.114580 -0.396891 1.895478 8 1 0 3.455537 -1.873371 -0.911351 9 1 0 1.366564 -2.609328 0.231153 10 6 0 -0.429625 -1.033243 1.353271 11 6 0 0.224412 1.823514 1.088001 12 1 0 2.492676 2.257684 -0.175838 13 1 0 4.005165 0.513314 -1.120895 14 1 0 0.440603 2.875937 0.965387 15 16 0 -2.079246 -0.143379 -0.707260 16 8 0 -3.232480 -0.764665 -0.175601 17 8 0 -1.618694 1.194740 -0.728872 18 1 0 -0.706517 1.647950 1.608467 19 1 0 -0.689673 -2.079067 1.433801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347568 0.000000 3 C 2.467730 1.472351 0.000000 4 C 2.869571 2.522888 1.485159 0.000000 5 C 2.435310 2.831871 2.525783 1.471474 0.000000 6 C 1.457130 2.439856 2.876248 2.467673 1.347195 7 H 4.604227 3.454695 2.148427 2.783507 4.230209 8 H 1.089514 2.133934 3.469189 3.957660 3.391708 9 H 2.130160 1.089757 2.187407 3.495513 3.921565 10 C 3.676897 2.443412 1.346715 2.487288 3.782301 11 C 4.214045 3.778454 2.485401 1.345296 2.438638 12 H 3.440142 3.922510 3.497696 2.186350 1.090781 13 H 2.183943 3.395153 3.963084 3.468793 2.134318 14 H 4.870953 4.660270 3.485631 2.138397 2.696196 15 S 4.944138 4.051961 3.152776 3.513367 4.588212 16 O 6.007466 4.930297 4.027119 4.617129 5.837476 17 O 4.972210 4.338640 3.265610 2.982602 3.936911 18 H 4.921724 4.225560 2.778173 2.147185 3.452487 19 H 4.046746 2.703991 2.140021 3.487421 4.665519 6 7 8 9 10 6 C 0.000000 7 H 4.928584 0.000000 8 H 2.182954 5.562756 0.000000 9 H 3.442407 3.717651 2.492139 0.000000 10 C 4.222451 1.080784 4.574802 2.639979 0.000000 11 C 3.673192 2.715717 5.301371 4.657122 2.942651 12 H 2.130849 4.934513 4.305078 5.012143 4.659208 13 H 1.088278 6.011553 2.458102 4.305942 5.308549 14 H 4.038749 3.740998 5.930253 5.611117 4.023610 15 S 5.179385 2.787309 5.802443 4.339946 2.785479 16 O 6.412247 2.984983 6.819100 4.971864 3.203994 17 O 4.796964 3.110407 5.932488 4.929943 3.273089 18 H 4.603623 2.104819 6.005987 4.931437 2.707506 19 H 4.882068 1.795385 4.767055 2.440420 1.080675 11 12 13 14 15 11 C 0.000000 12 H 2.632644 0.000000 13 H 4.570551 2.494710 0.000000 14 H 1.081373 2.428093 4.758220 0.000000 15 S 3.521146 5.191338 6.133710 4.273600 0.000000 16 O 4.499495 6.473948 7.410149 5.295977 1.413720 17 O 2.663348 4.282413 5.678539 3.152403 1.415322 18 H 1.080896 3.713537 5.562082 1.799274 3.233549 19 H 4.023092 5.614774 5.940405 5.103822 3.203427 16 17 18 19 16 O 0.000000 17 O 2.598015 0.000000 18 H 3.922257 2.549632 0.000000 19 H 3.283854 4.032127 3.731145 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7927405 0.6344062 0.5613840 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7648939805 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000476 0.000122 0.000411 Rot= 1.000000 -0.000038 -0.000063 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) = -0.104575979422E-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=1.44D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=6.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.95D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.31D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=2.24D-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 -0.000107602 -0.000097838 -0.000288133 2 6 0.000009567 0.000045831 0.000009145 3 6 0.000363009 0.000141812 0.000380407 4 6 0.000573300 0.000104386 0.000436224 5 6 0.000549188 -0.000068789 0.000290134 6 6 0.000172053 -0.000140647 -0.000092022 7 1 0.000051308 0.000034520 0.000060228 8 1 -0.000040773 -0.000007373 -0.000050015 9 1 -0.000015390 0.000009479 -0.000005496 10 6 0.000521520 0.000273743 0.000747325 11 6 0.000855263 0.000200223 0.000721956 12 1 0.000067242 -0.000014101 0.000040618 13 1 0.000007267 -0.000021697 -0.000020529 14 1 0.000094231 0.000006499 0.000086041 15 16 -0.001799905 0.000146347 -0.001346838 16 8 -0.000032157 -0.000860132 -0.000222930 17 8 -0.001375669 0.000195591 -0.000884904 18 1 0.000069836 0.000025296 0.000062160 19 1 0.000037713 0.000026850 0.000076629 ------------------------------------------------------------------- Cartesian Forces: Max 0.001799905 RMS 0.000462865 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.005632726 at pt 71 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 4.57756 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.752739 -1.160285 -0.485609 2 6 0 1.624205 -1.554130 0.136528 3 6 0 0.690407 -0.591726 0.744772 4 6 0 1.028894 0.849363 0.621694 5 6 0 2.273382 1.193558 -0.084329 6 6 0 3.086326 0.253315 -0.603811 7 1 0 -1.106545 -0.390881 1.904181 8 1 0 3.449949 -1.875804 -0.920255 9 1 0 1.363977 -2.608226 0.230095 10 6 0 -0.422385 -1.029371 1.363650 11 6 0 0.236453 1.826259 1.098087 12 1 0 2.503854 2.256326 -0.169080 13 1 0 4.006995 0.509565 -1.124473 14 1 0 0.456283 2.878309 0.979337 15 16 0 -2.088390 -0.142466 -0.714351 16 8 0 -3.233191 -0.773985 -0.177735 17 8 0 -1.633255 1.196740 -0.737994 18 1 0 -0.695114 1.651869 1.617764 19 1 0 -0.683876 -2.074651 1.445910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347500 0.000000 3 C 2.467855 1.472468 0.000000 4 C 2.869921 2.523204 1.485415 0.000000 5 C 2.435443 2.831960 2.525957 1.471629 0.000000 6 C 1.457229 2.439827 2.876317 2.467826 1.347143 7 H 4.604037 3.454670 2.147931 2.782638 4.229483 8 H 1.089489 2.133918 3.469329 3.957986 3.391764 9 H 2.130123 1.089766 2.187432 3.495790 3.921662 10 C 3.676725 2.443303 1.346420 2.487236 3.782223 11 C 4.214171 3.778556 2.485470 1.345080 2.438749 12 H 3.440257 3.922596 3.497873 2.186407 1.090769 13 H 2.183965 3.395092 3.963164 3.468955 2.134281 14 H 4.871346 4.660567 3.485825 2.138320 2.696594 15 S 4.952253 4.062038 3.170582 3.533581 4.605100 16 O 6.006278 4.929674 4.034707 4.630303 5.848273 17 O 4.985600 4.352369 3.285819 3.009395 3.960947 18 H 4.921390 4.225131 2.777679 2.146712 3.452411 19 H 4.046869 2.704193 2.139934 3.487516 4.665640 6 7 8 9 10 6 C 0.000000 7 H 4.928000 0.000000 8 H 2.183004 5.562740 0.000000 9 H 3.442426 3.717884 2.492193 0.000000 10 C 4.222231 1.080703 4.574674 2.639852 0.000000 11 C 3.673198 2.714617 5.301465 4.657185 2.942654 12 H 2.130803 4.933670 4.305097 5.012237 4.659177 13 H 1.088294 6.010977 2.458047 4.305928 5.308341 14 H 4.039069 3.739702 5.930605 5.611357 4.023644 15 S 5.191006 2.807568 5.806897 4.346354 2.807180 16 O 6.416633 3.000627 6.813934 4.966359 3.215855 17 O 4.814820 3.127147 5.942449 4.939469 3.292215 18 H 4.603329 2.103363 6.005628 4.930911 2.707028 19 H 4.882131 1.795479 4.767262 2.440617 1.080628 11 12 13 14 15 11 C 0.000000 12 H 2.632826 0.000000 13 H 4.570606 2.494671 0.000000 14 H 1.081311 2.428635 4.758625 0.000000 15 S 3.544814 5.209628 6.143864 4.297560 0.000000 16 O 4.519671 6.488185 7.413778 5.318861 1.413274 17 O 2.695050 4.308370 5.695085 3.184819 1.414630 18 H 1.080876 3.713700 5.561883 1.799294 3.255705 19 H 4.023070 5.614907 5.940481 5.103868 3.220672 16 17 18 19 16 O 0.000000 17 O 2.599508 0.000000 18 H 3.943402 2.576207 0.000000 19 H 3.290435 4.046326 3.730498 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7822685 0.6309456 0.5593162 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3989182847 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000478 0.000125 0.000406 Rot= 1.000000 -0.000037 -0.000062 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) = -0.106785041078E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-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=1.44D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.05D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.42D-06 Max=6.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.86D-08 Max=5.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.30D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099590 -0.000091641 -0.000257992 2 6 0.000001652 0.000045556 0.000004963 3 6 0.000334007 0.000135862 0.000344736 4 6 0.000536349 0.000098708 0.000401259 5 6 0.000516177 -0.000067824 0.000266898 6 6 0.000166429 -0.000134656 -0.000074746 7 1 0.000047912 0.000032390 0.000056210 8 1 -0.000038179 -0.000006573 -0.000044607 9 1 -0.000015485 0.000009590 -0.000005692 10 6 0.000469965 0.000262686 0.000666533 11 6 0.000798867 0.000187867 0.000658115 12 1 0.000063124 -0.000014083 0.000037239 13 1 0.000007721 -0.000020778 -0.000017395 14 1 0.000087297 0.000006339 0.000076636 15 16 -0.001659298 0.000120787 -0.001232529 16 8 -0.000010546 -0.000802240 -0.000209929 17 8 -0.001305503 0.000188126 -0.000795841 18 1 0.000066484 0.000024154 0.000059128 19 1 0.000032619 0.000025731 0.000067014 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659298 RMS 0.000427590 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.005848640 at pt 71 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 4.84685 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.751263 -1.161750 -0.489442 2 6 0 1.624209 -1.553541 0.136530 3 6 0 0.695212 -0.589649 0.749998 4 6 0 1.036896 0.850986 0.627753 5 6 0 2.281093 1.192715 -0.080269 6 6 0 3.089071 0.251160 -0.604978 7 1 0 -1.098427 -0.384809 1.912980 8 1 0 3.444357 -1.878290 -0.928901 9 1 0 1.361173 -2.607053 0.228915 10 6 0 -0.415330 -1.025363 1.373686 11 6 0 0.248608 1.829064 1.108060 12 1 0 2.515183 2.254885 -0.162402 13 1 0 4.009019 0.505690 -1.127786 14 1 0 0.472003 2.880698 0.992849 15 16 0 -2.097491 -0.141622 -0.721390 16 8 0 -3.233730 -0.783418 -0.179882 17 8 0 -1.648180 1.198845 -0.746879 18 1 0 -0.683368 1.655947 1.627398 19 1 0 -0.678442 -2.070080 1.457390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347439 0.000000 3 C 2.467965 1.472570 0.000000 4 C 2.870241 2.523486 1.485638 0.000000 5 C 2.435567 2.832035 2.526101 1.471768 0.000000 6 C 1.457318 2.439795 2.876365 2.467963 1.347098 7 H 4.603843 3.454627 2.147470 2.781834 4.228804 8 H 1.089465 2.133904 3.469451 3.958281 3.391818 9 H 2.130091 1.089775 2.187452 3.496035 3.921745 10 C 3.676569 2.443204 1.346157 2.487180 3.782137 11 C 4.214292 3.778646 2.485526 1.344890 2.438865 12 H 3.440361 3.922666 3.498020 2.186462 1.090757 13 H 2.183984 3.395032 3.963225 3.469101 2.134250 14 H 4.871714 4.660830 3.485988 2.138254 2.696975 15 S 4.960330 4.071927 3.188244 3.553848 4.622066 16 O 6.004923 4.928770 4.042129 4.643468 5.859036 17 O 4.999378 4.366299 3.306182 3.036487 3.985423 18 H 4.921088 4.224738 2.777232 2.146290 3.452353 19 H 4.046985 2.704382 2.139860 3.487593 4.665734 6 7 8 9 10 6 C 0.000000 7 H 4.927444 0.000000 8 H 2.183051 5.562702 0.000000 9 H 3.442439 3.718074 2.492246 0.000000 10 C 4.222020 1.080633 4.574557 2.639736 0.000000 11 C 3.673215 2.713602 5.301556 4.657234 2.942640 12 H 2.130760 4.932887 4.305116 5.012316 4.659132 13 H 1.088310 6.010428 2.457999 4.305913 5.308140 14 H 4.039377 3.738506 5.930934 5.611562 4.023644 15 S 5.202716 2.827928 5.811295 4.352446 2.828428 16 O 6.420970 3.016369 6.808569 4.960433 3.227303 17 O 4.833197 3.144048 5.952800 4.949064 3.311165 18 H 4.603067 2.102027 6.005298 4.930423 2.706592 19 H 4.882178 1.795574 4.767456 2.440803 1.080586 11 12 13 14 15 11 C 0.000000 12 H 2.633014 0.000000 13 H 4.570669 2.494633 0.000000 14 H 1.081255 2.429163 4.759016 0.000000 15 S 3.568567 5.228047 6.154155 4.321496 0.000000 16 O 4.539883 6.502430 7.417393 5.341676 1.412859 17 O 2.726863 4.334793 5.712219 3.217213 1.413994 18 H 1.080861 3.713871 5.561710 1.799319 3.278384 19 H 4.023031 5.615006 5.940539 5.103873 3.237241 16 17 18 19 16 O 0.000000 17 O 2.600926 0.000000 18 H 3.964986 2.603267 0.000000 19 H 3.296309 4.060180 3.729907 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7720431 0.6275095 0.5572311 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0365020474 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000481 0.000128 0.000403 Rot= 1.000000 -0.000036 -0.000061 0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108828536900E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-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=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.35D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.80D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.29D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.27D-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 -0.000091420 -0.000085818 -0.000229981 2 6 -0.000005072 0.000044902 0.000001481 3 6 0.000307006 0.000129643 0.000312309 4 6 0.000501105 0.000093324 0.000368966 5 6 0.000483685 -0.000066428 0.000244151 6 6 0.000160502 -0.000128846 -0.000059985 7 1 0.000044844 0.000030305 0.000052433 8 1 -0.000035550 -0.000005890 -0.000039620 9 1 -0.000015452 0.000009665 -0.000005840 10 6 0.000424898 0.000250995 0.000596691 11 6 0.000747649 0.000175732 0.000602862 12 1 0.000059033 -0.000013908 0.000033869 13 1 0.000008027 -0.000019879 -0.000014694 14 1 0.000081143 0.000006021 0.000068753 15 16 -0.001532549 0.000100320 -0.001131179 16 8 0.000009327 -0.000747912 -0.000197554 17 8 -0.001238879 0.000180207 -0.000717732 18 1 0.000063373 0.000022953 0.000056197 19 1 0.000028330 0.000024616 0.000058875 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532549 RMS 0.000395803 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006096269 at pt 95 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 5.11615 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.749805 -1.163234 -0.493125 2 6 0 1.624111 -1.552915 0.136483 3 6 0 0.699982 -0.587506 0.755110 4 6 0 1.044974 0.852616 0.633756 5 6 0 2.288874 1.191827 -0.076262 6 6 0 3.091924 0.248934 -0.606009 7 1 0 -1.090234 -0.378689 1.921866 8 1 0 3.438791 -1.880822 -0.937253 9 1 0 1.358166 -2.605814 0.227621 10 6 0 -0.408448 -1.021242 1.383410 11 6 0 0.260872 1.831916 1.117946 12 1 0 2.526608 2.253368 -0.155863 13 1 0 4.011218 0.501698 -1.130850 14 1 0 0.487775 2.883097 1.005996 15 16 0 -2.106548 -0.140835 -0.728386 16 8 0 -3.234083 -0.792947 -0.182036 17 8 0 -1.663447 1.201049 -0.755541 18 1 0 -0.671299 1.660158 1.637360 19 1 0 -0.673335 -2.065375 1.468305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347384 0.000000 3 C 2.468062 1.472660 0.000000 4 C 2.870533 2.523739 1.485833 0.000000 5 C 2.435681 2.832097 2.526220 1.471896 0.000000 6 C 1.457397 2.439760 2.876398 2.468087 1.347059 7 H 4.603650 3.454572 2.147043 2.781089 4.228169 8 H 1.089442 2.133893 3.469559 3.958550 3.391870 9 H 2.130063 1.089785 2.187469 3.496252 3.921816 10 C 3.676426 2.443112 1.345921 2.487119 3.782045 11 C 4.214411 3.778726 2.485572 1.344724 2.438983 12 H 3.440455 3.922722 3.498142 2.186513 1.090744 13 H 2.184000 3.394974 3.963269 3.469234 2.134221 14 H 4.872057 4.661063 3.486124 2.138196 2.697339 15 S 4.968381 4.081640 3.205758 3.574139 4.639072 16 O 6.003400 4.927581 4.049360 4.656579 5.869716 17 O 5.013531 4.380417 3.326679 3.063837 4.010280 18 H 4.920819 4.224379 2.776827 2.145912 3.452312 19 H 4.047092 2.704556 2.139799 3.487654 4.665805 6 7 8 9 10 6 C 0.000000 7 H 4.926917 0.000000 8 H 2.183094 5.562646 0.000000 9 H 3.442447 3.718227 2.492298 0.000000 10 C 4.221817 1.080574 4.574451 2.639629 0.000000 11 C 3.673242 2.712665 5.301644 4.657272 2.942613 12 H 2.130720 4.932162 4.305133 5.012381 4.659075 13 H 1.088324 6.009906 2.457957 4.305899 5.307947 14 H 4.039674 3.737402 5.931242 5.611737 4.023620 15 S 5.214500 2.848386 5.815666 4.358247 2.849271 16 O 6.425234 3.032178 6.803020 4.954096 3.238357 17 O 4.852055 3.161116 5.963538 4.958726 3.329972 18 H 4.602837 2.100797 6.004999 4.929971 2.706194 19 H 4.882210 1.795670 4.767636 2.440977 1.080549 11 12 13 14 15 11 C 0.000000 12 H 2.633205 0.000000 13 H 4.570739 2.494597 0.000000 14 H 1.081202 2.429674 4.759393 0.000000 15 S 3.592404 5.246534 6.164568 4.345429 0.000000 16 O 4.560106 6.516615 7.420967 5.364414 1.412474 17 O 2.758795 4.361599 5.729902 3.249623 1.413410 18 H 1.080849 3.714048 5.561563 1.799347 3.301557 19 H 4.022980 5.615077 5.940582 5.103849 3.253215 16 17 18 19 16 O 0.000000 17 O 2.602273 0.000000 18 H 3.986953 2.630802 0.000000 19 H 3.301535 4.073738 3.729367 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7620503 0.6241005 0.5551323 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6777548767 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000483 0.000129 0.000400 Rot= 1.000000 -0.000034 -0.000060 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) = -0.110722487063E-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=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.28D-06 Max=6.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.78D-08 Max=6.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.27D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=2.27D-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 -0.000083521 -0.000080360 -0.000204464 2 6 -0.000010466 0.000043916 -0.000000972 3 6 0.000282257 0.000123201 0.000283377 4 6 0.000467756 0.000088106 0.000339491 5 6 0.000452086 -0.000064734 0.000222414 6 6 0.000154069 -0.000123164 -0.000047798 7 1 0.000042068 0.000028272 0.000048905 8 1 -0.000032988 -0.000005299 -0.000035109 9 1 -0.000015265 0.000009698 -0.000005872 10 6 0.000385533 0.000238882 0.000536411 11 6 0.000700559 0.000163765 0.000554417 12 1 0.000055044 -0.000013611 0.000030621 13 1 0.000008158 -0.000018991 -0.000012426 14 1 0.000075584 0.000005593 0.000062044 15 16 -0.001418355 0.000084350 -0.001041552 16 8 0.000027664 -0.000696866 -0.000185978 17 8 -0.001175349 0.000172037 -0.000648817 18 1 0.000060435 0.000021698 0.000053319 19 1 0.000024730 0.000023508 0.000051989 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418355 RMS 0.000367098 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.006377586 at pt 95 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 5.38545 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.748372 -1.164737 -0.496651 2 6 0 1.623922 -1.552257 0.136397 3 6 0 0.704711 -0.585309 0.760116 4 6 0 1.053110 0.854248 0.639698 5 6 0 2.296696 1.190895 -0.072329 6 6 0 3.094869 0.246643 -0.606917 7 1 0 -1.081974 -0.372537 1.930833 8 1 0 3.433271 -1.883393 -0.945298 9 1 0 1.354980 -2.604516 0.226234 10 6 0 -0.401718 -1.017027 1.392859 11 6 0 0.273235 1.834799 1.127762 12 1 0 2.538077 2.251779 -0.149500 13 1 0 4.013569 0.497603 -1.133691 14 1 0 0.503596 2.885494 1.018831 15 16 0 -2.115564 -0.140091 -0.735354 16 8 0 -3.234239 -0.802554 -0.184192 17 8 0 -1.679030 1.203347 -0.763989 18 1 0 -0.658933 1.664473 1.647632 19 1 0 -0.668520 -2.060559 1.478722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347334 0.000000 3 C 2.468147 1.472740 0.000000 4 C 2.870802 2.523966 1.486004 0.000000 5 C 2.435788 2.832150 2.526317 1.472012 0.000000 6 C 1.457468 2.439722 2.876417 2.468200 1.347024 7 H 4.603457 3.454507 2.146648 2.780398 4.227575 8 H 1.089420 2.133884 3.469654 3.958795 3.391920 9 H 2.130040 1.089794 2.187482 3.496445 3.921876 10 C 3.676294 2.443028 1.345708 2.487056 3.781948 11 C 4.214527 3.778797 2.485610 1.344578 2.439103 12 H 3.440541 3.922768 3.498242 2.186562 1.090732 13 H 2.184014 3.394917 3.963299 3.469354 2.134197 14 H 4.872379 4.661271 3.486237 2.138145 2.697684 15 S 4.976420 4.091199 3.223135 3.594436 4.656089 16 O 6.001703 4.926110 4.056383 4.669598 5.880271 17 O 5.028040 4.394717 3.347298 3.091406 4.035461 18 H 4.920581 4.224052 2.776460 2.145574 3.452287 19 H 4.047191 2.704718 2.139748 3.487703 4.665857 6 7 8 9 10 6 C 0.000000 7 H 4.926416 0.000000 8 H 2.183134 5.562576 0.000000 9 H 3.442451 3.718351 2.492349 0.000000 10 C 4.221621 1.080524 4.574353 2.639530 0.000000 11 C 3.673277 2.711797 5.301731 4.657299 2.942575 12 H 2.130684 4.931490 4.305150 5.012435 4.659009 13 H 1.088339 6.009410 2.457921 4.305884 5.307760 14 H 4.039960 3.736381 5.931532 5.611886 4.023575 15 S 5.226344 2.868952 5.820030 4.363796 2.869769 16 O 6.429395 3.048030 6.797292 4.947367 3.249041 17 O 4.871351 3.178356 5.974651 4.968458 3.348669 18 H 4.602636 2.099660 6.004729 4.929552 2.705829 19 H 4.882230 1.795764 4.767804 2.441140 1.080516 11 12 13 14 15 11 C 0.000000 12 H 2.633397 0.000000 13 H 4.570816 2.494562 0.000000 14 H 1.081153 2.430165 4.759756 0.000000 15 S 3.616317 5.265039 6.175078 4.369362 0.000000 16 O 4.580309 6.530680 7.424464 5.387056 1.412115 17 O 2.790841 4.388712 5.748080 3.282060 1.412873 18 H 1.080839 3.714228 5.561440 1.799377 3.325183 19 H 4.022920 5.615126 5.940610 5.103802 3.268679 16 17 18 19 16 O 0.000000 17 O 2.603551 0.000000 18 H 4.009239 2.658787 0.000000 19 H 3.306172 4.087049 3.728872 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7522734 0.6207205 0.5530233 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3227661538 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000485 0.000131 0.000398 Rot= 1.000000 -0.000033 -0.000059 0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112480839196E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-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=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.22D-06 Max=6.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.40D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.75D-08 Max=5.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.26D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-09 Max=2.28D-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 -0.000076185 -0.000075266 -0.000181567 2 6 -0.000014464 0.000042632 -0.000002270 3 6 0.000259815 0.000116556 0.000257963 4 6 0.000436348 0.000082983 0.000312767 5 6 0.000421663 -0.000062867 0.000202008 6 6 0.000147011 -0.000117542 -0.000038081 7 1 0.000039557 0.000026290 0.000045635 8 1 -0.000030559 -0.000004773 -0.000031081 9 1 -0.000014917 0.000009677 -0.000005754 10 6 0.000351189 0.000226479 0.000484484 11 6 0.000656734 0.000151975 0.000511289 12 1 0.000051200 -0.000013227 0.000027563 13 1 0.000008104 -0.000018105 -0.000010574 14 1 0.000070478 0.000005102 0.000056228 15 16 -0.001315391 0.000072289 -0.000962422 16 8 0.000044620 -0.000648793 -0.000175325 17 8 -0.001114535 0.000163781 -0.000587487 18 1 0.000057609 0.000020401 0.000050448 19 1 0.000021722 0.000022407 0.000046177 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315391 RMS 0.000341092 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 35 Maximum DWI gradient std dev = 0.006703388 at pt 95 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 5.65475 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.746967 -1.166257 -0.500021 2 6 0 1.623656 -1.551574 0.136290 3 6 0 0.709403 -0.583070 0.765028 4 6 0 1.061288 0.855874 0.645578 5 6 0 2.304534 1.189922 -0.068484 6 6 0 3.097884 0.244295 -0.607723 7 1 0 -1.073650 -0.366367 1.939882 8 1 0 3.427807 -1.885997 -0.953035 9 1 0 1.351643 -2.603166 0.224788 10 6 0 -0.395120 -1.012740 1.402073 11 6 0 0.285681 1.837697 1.137516 12 1 0 2.549550 2.250125 -0.143341 13 1 0 4.016038 0.493416 -1.136348 14 1 0 0.519455 2.887878 1.031386 15 16 0 -2.124541 -0.139375 -0.742309 16 8 0 -3.234184 -0.812225 -0.186348 17 8 0 -1.694901 1.205736 -0.772226 18 1 0 -0.646306 1.668863 1.658181 19 1 0 -0.663957 -2.055655 1.488710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347290 0.000000 3 C 2.468223 1.472810 0.000000 4 C 2.871050 2.524170 1.486153 0.000000 5 C 2.435888 2.832194 2.526397 1.472119 0.000000 6 C 1.457533 2.439683 2.876425 2.468303 1.346994 7 H 4.603268 3.454435 2.146281 2.779758 4.227020 8 H 1.089399 2.133876 3.469738 3.959019 3.391969 9 H 2.130020 1.089802 2.187492 3.496617 3.921929 10 C 3.676172 2.442950 1.345516 2.486991 3.781849 11 C 4.214641 3.778860 2.485639 1.344450 2.439224 12 H 3.440620 3.922804 3.498324 2.186608 1.090719 13 H 2.184025 3.394861 3.963318 3.469465 2.134175 14 H 4.872682 4.661457 3.486331 2.138099 2.698013 15 S 4.984455 4.100637 3.240397 3.614728 4.673091 16 O 5.999825 4.924362 4.063189 4.682492 5.890660 17 O 5.042881 4.409193 3.368034 3.119159 4.060909 18 H 4.920371 4.223753 2.776125 2.145272 3.452276 19 H 4.047282 2.704868 2.139706 3.487742 4.665893 6 7 8 9 10 6 C 0.000000 7 H 4.925942 0.000000 8 H 2.183171 5.562496 0.000000 9 H 3.442451 3.718450 2.492399 0.000000 10 C 4.221433 1.080482 4.574263 2.639439 0.000000 11 C 3.673320 2.710991 5.301816 4.657318 2.942528 12 H 2.130651 4.930866 4.305165 5.012478 4.658935 13 H 1.088352 6.008939 2.457891 4.305869 5.307579 14 H 4.040235 3.735433 5.931805 5.612014 4.023515 15 S 5.238229 2.889645 5.824402 4.369142 2.889990 16 O 6.433419 3.063911 6.791385 4.940275 3.259382 17 O 4.891035 3.195777 5.986121 4.978273 3.367290 18 H 4.602464 2.098604 6.004488 4.929163 2.705490 19 H 4.882239 1.795856 4.767959 2.441293 1.080487 11 12 13 14 15 11 C 0.000000 12 H 2.633590 0.000000 13 H 4.570899 2.494529 0.000000 14 H 1.081108 2.430637 4.760106 0.000000 15 S 3.640292 5.283522 6.185661 4.393287 0.000000 16 O 4.600451 6.544572 7.427847 5.409569 1.411781 17 O 2.822976 4.416063 5.766698 3.314512 1.412377 18 H 1.080831 3.714411 5.561342 1.799408 3.349217 19 H 4.022852 5.615155 5.940627 5.103737 3.283730 16 17 18 19 16 O 0.000000 17 O 2.604766 0.000000 18 H 4.031773 2.687176 0.000000 19 H 3.310288 4.100165 3.728413 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7426939 0.6173710 0.5509078 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9715963841 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000486 0.000131 0.000397 Rot= 1.000000 -0.000031 -0.000058 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) = -0.114115649368E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-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=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=6.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.71D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.24D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.28D-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 -0.000069558 -0.000070518 -0.000161242 2 6 -0.000017122 0.000041080 -0.000002433 3 6 0.000239646 0.000109739 0.000235910 4 6 0.000406837 0.000077876 0.000288600 5 6 0.000392564 -0.000060924 0.000183079 6 6 0.000139332 -0.000111932 -0.000030619 7 1 0.000037280 0.000024364 0.000042626 8 1 -0.000028310 -0.000004293 -0.000027520 9 1 -0.000014421 0.000009594 -0.000005483 10 6 0.000321287 0.000213871 0.000439858 11 6 0.000615486 0.000140423 0.000472269 12 1 0.000047530 -0.000012789 0.000024736 13 1 0.000007875 -0.000017218 -0.000009092 14 1 0.000065726 0.000004579 0.000051098 15 16 -0.001222442 0.000063515 -0.000892580 16 8 0.000060343 -0.000603377 -0.000165702 17 8 -0.001056125 0.000155623 -0.000532335 18 1 0.000054845 0.000019082 0.000047546 19 1 0.000019228 0.000021302 0.000041285 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222442 RMS 0.000317434 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 37 Maximum DWI gradient std dev = 0.007083612 at pt 71 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 5.92405 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.745589 -1.167792 -0.503241 2 6 0 1.623329 -1.550871 0.136183 3 6 0 0.714063 -0.580803 0.769867 4 6 0 1.069494 0.857486 0.651400 5 6 0 2.312366 1.188909 -0.064734 6 6 0 3.100949 0.241896 -0.608449 7 1 0 -1.065259 -0.360199 1.949023 8 1 0 3.422400 -1.888628 -0.960479 9 1 0 1.348191 -2.601773 0.223321 10 6 0 -0.388628 -1.008402 1.411095 11 6 0 0.298188 1.840595 1.147204 12 1 0 2.560994 2.248411 -0.137398 13 1 0 4.018591 0.489150 -1.138864 14 1 0 0.535329 2.890237 1.043677 15 16 0 -2.133487 -0.138668 -0.749271 16 8 0 -3.233905 -0.821943 -0.188506 17 8 0 -1.711036 1.208213 -0.780250 18 1 0 -0.633457 1.673300 1.668965 19 1 0 -0.659602 -2.050687 1.498342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347249 0.000000 3 C 2.468291 1.472872 0.000000 4 C 2.871279 2.524355 1.486284 0.000000 5 C 2.435982 2.832231 2.526462 1.472216 0.000000 6 C 1.457591 2.439642 2.876424 2.468397 1.346968 7 H 4.603083 3.454359 2.145941 2.779164 4.226501 8 H 1.089378 2.133871 3.469812 3.959225 3.392015 9 H 2.130003 1.089811 2.187499 3.496770 3.921973 10 C 3.676059 2.442877 1.345341 2.486925 3.781748 11 C 4.214753 3.778916 2.485660 1.344336 2.439345 12 H 3.440692 3.922832 3.498391 2.186652 1.090707 13 H 2.184035 3.394807 3.963327 3.469566 2.134155 14 H 4.872967 4.661623 3.486407 2.138058 2.698325 15 S 4.992495 4.109989 3.257576 3.635009 4.690059 16 O 5.997751 4.922345 4.069776 4.695228 5.900845 17 O 5.058027 4.423843 3.388886 3.147059 4.086575 18 H 4.920186 4.223479 2.775818 2.145001 3.452277 19 H 4.047365 2.705007 2.139671 3.487772 4.665917 6 7 8 9 10 6 C 0.000000 7 H 4.925493 0.000000 8 H 2.183206 5.562408 0.000000 9 H 3.442449 3.718528 2.492448 0.000000 10 C 4.221251 1.080446 4.574178 2.639353 0.000000 11 C 3.673368 2.710239 5.301900 4.657328 2.942472 12 H 2.130621 4.930286 4.305180 5.012514 4.658856 13 H 1.088366 6.008492 2.457864 4.305855 5.307404 14 H 4.040500 3.734550 5.932063 5.612121 4.023441 15 S 5.250141 2.910495 5.828795 4.374346 2.910009 16 O 6.437273 3.079815 6.785290 4.932850 3.269418 17 O 4.911058 3.213391 5.997923 4.988188 3.385874 18 H 4.602317 2.097618 6.004272 4.928800 2.705173 19 H 4.882238 1.795946 4.768103 2.441436 1.080461 11 12 13 14 15 11 C 0.000000 12 H 2.633783 0.000000 13 H 4.570986 2.494498 0.000000 14 H 1.081065 2.431090 4.760443 0.000000 15 S 3.664307 5.301951 6.196289 4.417183 0.000000 16 O 4.620488 6.558243 7.431073 5.431913 1.411469 17 O 2.855165 4.443592 5.785696 3.346949 1.411918 18 H 1.080825 3.714595 5.561264 1.799439 3.373601 19 H 4.022777 5.615170 5.940632 5.103656 3.298472 16 17 18 19 16 O 0.000000 17 O 2.605922 0.000000 18 H 4.054475 2.715905 0.000000 19 H 3.313956 4.113141 3.727985 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7332914 0.6140530 0.5487889 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6242731836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000487 0.000131 0.000396 Rot= 1.000000 -0.000029 -0.000057 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) = -0.115637318214E-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=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.67D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.23D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.28D-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 -0.000063683 -0.000066089 -0.000143344 2 6 -0.000018561 0.000039281 -0.000001571 3 6 0.000221608 0.000102767 0.000216926 4 6 0.000379131 0.000072751 0.000266708 5 6 0.000364863 -0.000058967 0.000165640 6 6 0.000131113 -0.000106334 -0.000025089 7 1 0.000035222 0.000022494 0.000039889 8 1 -0.000026254 -0.000003842 -0.000024388 9 1 -0.000013794 0.000009442 -0.000005070 10 6 0.000295354 0.000201123 0.000401644 11 6 0.000576285 0.000129176 0.000436391 12 1 0.000044043 -0.000012322 0.000022150 13 1 0.000007491 -0.000016329 -0.000007932 14 1 0.000061243 0.000004053 0.000046487 15 16 -0.001138374 0.000057553 -0.000830899 16 8 0.000074928 -0.000560376 -0.000157162 17 8 -0.000999904 0.000147668 -0.000482174 18 1 0.000052107 0.000017761 0.000044607 19 1 0.000017181 0.000020189 0.000037187 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138374 RMS 0.000295823 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 42 Maximum DWI gradient std dev = 0.007537674 at pt 95 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 6.19335 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.744234 -1.169341 -0.506320 2 6 0 1.622958 -1.550157 0.136098 3 6 0 0.718700 -0.578522 0.774657 4 6 0 1.077716 0.859075 0.657167 5 6 0 2.320173 1.187856 -0.061087 6 6 0 3.104041 0.239451 -0.609119 7 1 0 -1.056793 -0.354052 1.958274 8 1 0 3.417050 -1.891280 -0.967649 9 1 0 1.344660 -2.600348 0.221873 10 6 0 -0.382215 -1.004036 1.419977 11 6 0 0.310730 1.843479 1.156818 12 1 0 2.572379 2.246640 -0.131679 13 1 0 4.021192 0.484818 -1.141281 14 1 0 0.551186 2.892560 1.055705 15 16 0 -2.142408 -0.137954 -0.756263 16 8 0 -3.233391 -0.831696 -0.190668 17 8 0 -1.727408 1.210779 -0.788054 18 1 0 -0.620430 1.677758 1.679931 19 1 0 -0.655407 -2.045679 1.507695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347213 0.000000 3 C 2.468351 1.472927 0.000000 4 C 2.871490 2.524520 1.486399 0.000000 5 C 2.436070 2.832262 2.526514 1.472306 0.000000 6 C 1.457643 2.439601 2.876415 2.468483 1.346945 7 H 4.602904 3.454281 2.145626 2.778612 4.226014 8 H 1.089358 2.133867 3.469878 3.959415 3.392060 9 H 2.129989 1.089820 2.187504 3.496906 3.922012 10 C 3.675953 2.442808 1.345182 2.486858 3.781646 11 C 4.214861 3.778965 2.485674 1.344235 2.439466 12 H 3.440759 3.922853 3.498444 2.186694 1.090695 13 H 2.184042 3.394753 3.963327 3.469659 2.134138 14 H 4.873235 4.661771 3.486468 2.138019 2.698621 15 S 5.000551 4.119297 3.274715 3.655277 4.706981 16 O 5.995468 4.920069 4.076147 4.707778 5.910791 17 O 5.073453 4.438668 3.409854 3.175071 4.112410 18 H 4.920023 4.223227 2.775534 2.144758 3.452288 19 H 4.047441 2.705137 2.139641 3.487794 4.665930 6 7 8 9 10 6 C 0.000000 7 H 4.925067 0.000000 8 H 2.183239 5.562316 0.000000 9 H 3.442445 3.718589 2.492497 0.000000 10 C 4.221075 1.080416 4.574098 2.639273 0.000000 11 C 3.673421 2.709538 5.301981 4.657331 2.942409 12 H 2.130592 4.929745 4.305194 5.012543 4.658772 13 H 1.088379 6.008067 2.457840 4.305841 5.307233 14 H 4.040754 3.733727 5.932307 5.612211 4.023356 15 S 5.262064 2.931547 5.833216 4.379473 2.929915 16 O 6.440924 3.095751 6.778995 4.925126 3.279189 17 O 4.931368 3.231213 6.010031 4.998224 3.404461 18 H 4.602191 2.096697 6.004078 4.928458 2.704874 19 H 4.882229 1.796033 4.768235 2.441570 1.080439 11 12 13 14 15 11 C 0.000000 12 H 2.633973 0.000000 13 H 4.571077 2.494469 0.000000 14 H 1.081024 2.431525 4.760768 0.000000 15 S 3.688339 5.320302 6.206936 4.441024 0.000000 16 O 4.640375 6.571651 7.434100 5.454040 1.411176 17 O 2.887360 4.471242 5.805014 3.379323 1.411494 18 H 1.080819 3.714779 5.561205 1.799468 3.398275 19 H 4.022696 5.615171 5.940628 5.103564 3.313019 16 17 18 19 16 O 0.000000 17 O 2.607021 0.000000 18 H 4.077262 2.744890 0.000000 19 H 3.317257 4.126035 3.727583 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7240450 0.6107672 0.5466698 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2807902119 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000488 0.000129 0.000395 Rot= 1.000000 -0.000027 -0.000056 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) = -0.117054859048E-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=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=6.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=9.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.38D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.63D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.27D-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 -0.000058523 -0.000061970 -0.000127631 2 6 -0.000018953 0.000037267 0.000000129 3 6 0.000205534 0.000095652 0.000200707 4 6 0.000353109 0.000067579 0.000246750 5 6 0.000338593 -0.000057056 0.000149665 6 6 0.000122493 -0.000100745 -0.000021164 7 1 0.000033368 0.000020679 0.000037416 8 1 -0.000024397 -0.000003409 -0.000021644 9 1 -0.000013063 0.000009222 -0.000004545 10 6 0.000272977 0.000188297 0.000369074 11 6 0.000538741 0.000118317 0.000402920 12 1 0.000040747 -0.000011841 0.000019802 13 1 0.000006983 -0.000015441 -0.000007036 14 1 0.000056978 0.000003549 0.000042276 15 16 -0.001062279 0.000053899 -0.000776309 16 8 0.000088506 -0.000519573 -0.000149765 17 8 -0.000945712 0.000140058 -0.000436048 18 1 0.000049365 0.000016451 0.000041626 19 1 0.000015531 0.000019065 0.000033778 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062279 RMS 0.000276005 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 43 Maximum DWI gradient std dev = 0.008070162 at pt 95 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 6.46265 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.742899 -1.170903 -0.509267 2 6 0 1.622561 -1.549440 0.136056 3 6 0 0.723327 -0.576242 0.779424 4 6 0 1.085943 0.860633 0.662881 5 6 0 2.327938 1.186764 -0.057545 6 6 0 3.107138 0.236965 -0.609754 7 1 0 -1.048235 -0.347948 1.967660 8 1 0 3.411751 -1.893946 -0.974570 9 1 0 1.341085 -2.598901 0.220486 10 6 0 -0.375846 -0.999666 1.428773 11 6 0 0.323279 1.846334 1.166337 12 1 0 2.583680 2.244816 -0.126183 13 1 0 4.023807 0.480433 -1.143642 14 1 0 0.566990 2.894837 1.067454 15 16 0 -2.151316 -0.137213 -0.763307 16 8 0 -3.232627 -0.841472 -0.192843 17 8 0 -1.743993 1.213434 -0.795623 18 1 0 -0.607277 1.682214 1.691017 19 1 0 -0.651317 -2.040656 1.516852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347179 0.000000 3 C 2.468405 1.472976 0.000000 4 C 2.871686 2.524670 1.486500 0.000000 5 C 2.436153 2.832288 2.526556 1.472389 0.000000 6 C 1.457691 2.439559 2.876401 2.468561 1.346924 7 H 4.602731 3.454202 2.145333 2.778099 4.225558 8 H 1.089339 2.133864 3.469937 3.959588 3.392103 9 H 2.129977 1.089828 2.187508 3.497026 3.922046 10 C 3.675853 2.442744 1.345036 2.486791 3.781543 11 C 4.214965 3.779007 2.485682 1.344146 2.439585 12 H 3.440820 3.922869 3.498486 2.186733 1.090683 13 H 2.184049 3.394702 3.963322 3.469745 2.134123 14 H 4.873487 4.661902 3.486515 2.137984 2.698903 15 S 5.008632 4.128605 3.291859 3.675534 4.723847 16 O 5.992960 4.917544 4.082306 4.720113 5.920467 17 O 5.089133 4.453671 3.430945 3.203161 4.138369 18 H 4.919879 4.222993 2.775271 2.144540 3.452307 19 H 4.047510 2.705257 2.139616 3.487810 4.665933 6 7 8 9 10 6 C 0.000000 7 H 4.924664 0.000000 8 H 2.183269 5.562221 0.000000 9 H 3.442439 3.718637 2.492544 0.000000 10 C 4.220904 1.080390 4.574023 2.639198 0.000000 11 C 3.673478 2.708882 5.302060 4.657326 2.942340 12 H 2.130566 4.929241 4.305208 5.012566 4.658685 13 H 1.088391 6.007665 2.457819 4.305827 5.307067 14 H 4.040998 3.732958 5.932535 5.612285 4.023262 15 S 5.273986 2.952859 5.837675 4.384589 2.949802 16 O 6.444336 3.111737 6.772485 4.917138 3.288747 17 O 4.951921 3.249265 6.022419 5.008402 3.423094 18 H 4.602083 2.095837 6.003904 4.928136 2.704590 19 H 4.882213 1.796116 4.768357 2.441694 1.080418 11 12 13 14 15 11 C 0.000000 12 H 2.634162 0.000000 13 H 4.571170 2.494441 0.000000 14 H 1.080986 2.431941 4.761080 0.000000 15 S 3.712359 5.338556 6.217579 4.464773 0.000000 16 O 4.660058 6.584759 7.436887 5.475896 1.410902 17 O 2.919497 4.498962 5.824597 3.411571 1.411100 18 H 1.080814 3.714962 5.561161 1.799496 3.423168 19 H 4.022610 5.615162 5.940615 5.103462 3.327494 16 17 18 19 16 O 0.000000 17 O 2.608067 0.000000 18 H 4.100047 2.774033 0.000000 19 H 3.320280 4.138911 3.727202 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7149336 0.6075138 0.5445529 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9411133523 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000488 0.000127 0.000394 Rot= 1.000000 -0.000025 -0.000056 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) = -0.118376175031E-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=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.00D-06 Max=5.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=9.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.58D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.20D-08 Max=1.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.25D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054000 -0.000058148 -0.000113848 2 6 -0.000018482 0.000035064 0.000002440 3 6 0.000191223 0.000088410 0.000186902 4 6 0.000328646 0.000062368 0.000228422 5 6 0.000313741 -0.000055217 0.000135048 6 6 0.000113650 -0.000095206 -0.000018481 7 1 0.000031718 0.000018920 0.000035220 8 1 -0.000022725 -0.000002990 -0.000019239 9 1 -0.000012255 0.000008937 -0.000003938 10 6 0.000253819 0.000175460 0.000341461 11 6 0.000502590 0.000107922 0.000371322 12 1 0.000037641 -0.000011360 0.000017680 13 1 0.000006385 -0.000014557 -0.000006348 14 1 0.000052890 0.000003083 0.000038377 15 16 -0.000993324 0.000052145 -0.000727860 16 8 0.000101150 -0.000480817 -0.000143524 17 8 -0.000893502 0.000132890 -0.000393228 18 1 0.000046609 0.000015170 0.000038623 19 1 0.000014228 0.000017925 0.000030969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993324 RMS 0.000257777 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.008693945 at pt 95 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 6.73196 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.741581 -1.172479 -0.512095 2 6 0 1.622155 -1.548729 0.136078 3 6 0 0.727957 -0.573977 0.784198 4 6 0 1.094162 0.862150 0.668544 5 6 0 2.335647 1.185632 -0.054108 6 6 0 3.110222 0.234445 -0.610375 7 1 0 -1.039564 -0.341909 1.977220 8 1 0 3.406496 -1.896622 -0.981269 9 1 0 1.337501 -2.597446 0.219196 10 6 0 -0.369485 -0.995314 1.437542 11 6 0 0.335801 1.849147 1.175735 12 1 0 2.594878 2.242940 -0.120909 13 1 0 4.026406 0.476006 -1.145983 14 1 0 0.582696 2.897058 1.078898 15 16 0 -2.160219 -0.136427 -0.770428 16 8 0 -3.231601 -0.851259 -0.195039 17 8 0 -1.760769 1.216183 -0.802937 18 1 0 -0.594050 1.686645 1.702155 19 1 0 -0.647276 -2.035645 1.525902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347149 0.000000 3 C 2.468453 1.473020 0.000000 4 C 2.871866 2.524804 1.486588 0.000000 5 C 2.436231 2.832309 2.526588 1.472465 0.000000 6 C 1.457734 2.439518 2.876381 2.468633 1.346907 7 H 4.602564 3.454123 2.145061 2.777621 4.225130 8 H 1.089321 2.133862 3.469990 3.959747 3.392144 9 H 2.129967 1.089836 2.187509 3.497132 3.922075 10 C 3.675759 2.442684 1.344902 2.486724 3.781439 11 C 4.215065 3.779041 2.485683 1.344067 2.439703 12 H 3.440877 3.922880 3.498519 2.186770 1.090671 13 H 2.184053 3.394651 3.963310 3.469823 2.134110 14 H 4.873723 4.662017 3.486551 2.137952 2.699170 15 S 5.016751 4.137959 3.309060 3.695781 4.740650 16 O 5.990209 4.914778 4.088262 4.732206 5.929842 17 O 5.105042 4.468855 3.452163 3.231289 4.164409 18 H 4.919749 4.222772 2.775025 2.144342 3.452332 19 H 4.047573 2.705368 2.139595 3.487820 4.665929 6 7 8 9 10 6 C 0.000000 7 H 4.924282 0.000000 8 H 2.183297 5.562125 0.000000 9 H 3.442431 3.718674 2.492591 0.000000 10 C 4.220738 1.080369 4.573951 2.639127 0.000000 11 C 3.673536 2.708271 5.302134 4.657313 2.942267 12 H 2.130542 4.928768 4.305220 5.012585 4.658595 13 H 1.088403 6.007282 2.457801 4.305813 5.306905 14 H 4.041230 3.732240 5.932749 5.612343 4.023162 15 S 5.285898 2.974502 5.842179 4.389763 2.969772 16 O 6.447478 3.127806 6.765742 4.908916 3.298148 17 O 4.972670 3.267577 6.035063 5.018745 3.441822 18 H 4.601990 2.095035 6.003744 4.927828 2.704321 19 H 4.882190 1.796196 4.768470 2.441811 1.080400 11 12 13 14 15 11 C 0.000000 12 H 2.634347 0.000000 13 H 4.571264 2.494415 0.000000 14 H 1.080949 2.432341 4.761379 0.000000 15 S 3.736331 5.356697 6.228198 4.488387 0.000000 16 O 4.679484 6.597531 7.439394 5.497423 1.410644 17 O 2.951506 4.526704 5.844394 3.443613 1.410734 18 H 1.080809 3.715144 5.561129 1.799523 3.448209 19 H 4.022520 5.615144 5.940595 5.103352 3.342030 16 17 18 19 16 O 0.000000 17 O 2.609062 0.000000 18 H 4.122739 2.803222 0.000000 19 H 3.323123 4.151837 3.726840 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7059366 0.6042930 0.5424406 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6051856089 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000487 0.000125 0.000393 Rot= 1.000000 -0.000022 -0.000055 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) = -0.119608325911E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.38D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.95D-06 Max=5.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=9.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.35D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.54D-08 Max=5.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050029 -0.000054618 -0.000101764 2 6 -0.000017328 0.000032697 0.000005185 3 6 0.000178474 0.000081084 0.000175168 4 6 0.000305644 0.000057115 0.000211468 5 6 0.000290295 -0.000053471 0.000121705 6 6 0.000104765 -0.000089754 -0.000016743 7 1 0.000030258 0.000017218 0.000033284 8 1 -0.000021223 -0.000002583 -0.000017124 9 1 -0.000011399 0.000008595 -0.000003278 10 6 0.000237591 0.000162678 0.000318221 11 6 0.000467661 0.000098059 0.000341216 12 1 0.000034717 -0.000010885 0.000015768 13 1 0.000005732 -0.000013685 -0.000005819 14 1 0.000048964 0.000002667 0.000034737 15 16 -0.000930855 0.000051961 -0.000684677 16 8 0.000112952 -0.000444010 -0.000138446 17 8 -0.000843286 0.000126224 -0.000353203 18 1 0.000043828 0.000013936 0.000035616 19 1 0.000013236 0.000016770 0.000028684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930855 RMS 0.000240984 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 47 Maximum DWI gradient std dev = 0.009416853 at pt 95 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 7.00126 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.740276 -1.174068 -0.514814 2 6 0 1.621757 -1.548033 0.136184 3 6 0 0.732605 -0.571744 0.789005 4 6 0 1.102362 0.863617 0.674156 5 6 0 2.343283 1.184460 -0.050779 6 6 0 3.113275 0.231893 -0.610998 7 1 0 -1.030751 -0.335960 1.986997 8 1 0 3.401280 -1.899304 -0.987770 9 1 0 1.333941 -2.595994 0.218037 10 6 0 -0.363090 -0.991007 1.446347 11 6 0 0.348258 1.851906 1.184977 12 1 0 2.605951 2.241014 -0.115854 13 1 0 4.028961 0.471548 -1.148333 14 1 0 0.598255 2.899215 1.089999 15 16 0 -2.169131 -0.135573 -0.777649 16 8 0 -3.230298 -0.861048 -0.197270 17 8 0 -1.777714 1.219033 -0.809971 18 1 0 -0.580809 1.691031 1.713269 19 1 0 -0.643220 -2.030675 1.534936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347121 0.000000 3 C 2.468497 1.473060 0.000000 4 C 2.872033 2.524924 1.486665 0.000000 5 C 2.436305 2.832326 2.526613 1.472534 0.000000 6 C 1.457774 2.439476 2.876357 2.468698 1.346891 7 H 4.602404 3.454045 2.144808 2.777176 4.224726 8 H 1.089302 2.133861 3.470038 3.959893 3.392183 9 H 2.129959 1.089845 2.187509 3.497226 3.922100 10 C 3.675670 2.442627 1.344779 2.486657 3.781336 11 C 4.215159 3.779068 2.485679 1.343997 2.439817 12 H 3.440930 3.922887 3.498543 2.186805 1.090659 13 H 2.184057 3.394602 3.963294 3.469894 2.134098 14 H 4.873942 4.662117 3.486576 2.137921 2.699423 15 S 5.024921 4.147405 3.326368 3.716017 4.757385 16 O 5.987201 4.911780 4.094025 4.744027 5.938886 17 O 5.121160 4.484224 3.473515 3.259415 4.190487 18 H 4.919630 4.222563 2.774793 2.144163 3.452362 19 H 4.047629 2.705471 2.139576 3.487825 4.665917 6 7 8 9 10 6 C 0.000000 7 H 4.923919 0.000000 8 H 2.183324 5.562029 0.000000 9 H 3.442423 3.718701 2.492636 0.000000 10 C 4.220577 1.080352 4.573883 2.639061 0.000000 11 C 3.673594 2.707704 5.302202 4.657292 2.942191 12 H 2.130520 4.928324 4.305231 5.012599 4.658502 13 H 1.088414 6.006916 2.457784 4.305800 5.306745 14 H 4.041451 3.731571 5.932946 5.612386 4.023059 15 S 5.297794 2.996553 5.846740 4.395063 2.989935 16 O 6.450318 3.144002 6.758749 4.900489 3.307453 17 O 4.993576 3.286181 6.047942 5.029277 3.460694 18 H 4.601909 2.094294 6.003595 4.927533 2.704067 19 H 4.882161 1.796273 4.768572 2.441920 1.080383 11 12 13 14 15 11 C 0.000000 12 H 2.634530 0.000000 13 H 4.571357 2.494390 0.000000 14 H 1.080914 2.432725 4.761664 0.000000 15 S 3.760216 5.374714 6.238777 4.511815 0.000000 16 O 4.698595 6.609934 7.441584 5.518556 1.410400 17 O 2.983304 4.554422 5.864358 3.475360 1.410393 18 H 1.080805 3.715322 5.561105 1.799547 3.473316 19 H 4.022429 5.615117 5.940566 5.103238 3.356764 16 17 18 19 16 O 0.000000 17 O 2.610008 0.000000 18 H 4.145246 2.832332 0.000000 19 H 3.325889 4.164885 3.726498 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6970344 0.6011048 0.5403349 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2729397678 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000486 0.000121 0.000393 Rot= 1.000000 -0.000019 -0.000055 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) = -0.120757766717E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.37D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.89D-06 Max=5.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=9.68D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.50D-08 Max=5.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.24D-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 -0.000046510 -0.000051373 -0.000091134 2 6 -0.000015660 0.000030207 0.000008173 3 6 0.000167110 0.000073702 0.000165213 4 6 0.000284011 0.000051840 0.000195649 5 6 0.000268235 -0.000051825 0.000109527 6 6 0.000096023 -0.000084448 -0.000015657 7 1 0.000028992 0.000015576 0.000031600 8 1 -0.000019874 -0.000002190 -0.000015266 9 1 -0.000010521 0.000008206 -0.000002602 10 6 0.000224023 0.000150033 0.000298811 11 6 0.000433880 0.000088787 0.000312397 12 1 0.000031976 -0.000010421 0.000014049 13 1 0.000005051 -0.000012831 -0.000005404 14 1 0.000045179 0.000002315 0.000031301 15 16 -0.000874313 0.000053030 -0.000646001 16 8 0.000123997 -0.000409070 -0.000134513 17 8 -0.000795155 0.000120106 -0.000315641 18 1 0.000041037 0.000012757 0.000032639 19 1 0.000012517 0.000015599 0.000026857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874313 RMS 0.000225511 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 57 Maximum DWI gradient std dev = 0.010251714 at pt 95 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 7.27056 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.738982 -1.175671 -0.517433 2 6 0 1.621384 -1.547363 0.136390 3 6 0 0.737287 -0.569560 0.793872 4 6 0 1.110527 0.865025 0.679710 5 6 0 2.350835 1.183244 -0.047559 6 6 0 3.116282 0.229313 -0.611637 7 1 0 -1.021759 -0.330130 1.997044 8 1 0 3.396096 -1.901986 -0.994096 9 1 0 1.330434 -2.594560 0.217035 10 6 0 -0.356619 -0.986772 1.455253 11 6 0 0.360608 1.854600 1.194025 12 1 0 2.616881 2.239039 -0.111013 13 1 0 4.031449 0.467069 -1.150717 14 1 0 0.613611 2.901301 1.100709 15 16 0 -2.178063 -0.134630 -0.784992 16 8 0 -3.228705 -0.870831 -0.199551 17 8 0 -1.794806 1.221991 -0.816696 18 1 0 -0.567615 1.695354 1.724281 19 1 0 -0.639081 -2.025775 1.544049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347095 0.000000 3 C 2.468537 1.473095 0.000000 4 C 2.872187 2.525032 1.486733 0.000000 5 C 2.436375 2.832340 2.526631 1.472598 0.000000 6 C 1.457810 2.439434 2.876329 2.468756 1.346877 7 H 4.602251 3.453968 2.144573 2.776762 4.224345 8 H 1.089284 2.133860 3.470081 3.960026 3.392219 9 H 2.129953 1.089852 2.187508 3.497307 3.922121 10 C 3.675585 2.442573 1.344664 2.486591 3.781233 11 C 4.215245 3.779087 2.485671 1.343934 2.439928 12 H 3.440978 3.922890 3.498560 2.186838 1.090647 13 H 2.184059 3.394553 3.963273 3.469959 2.134088 14 H 4.874145 4.662202 3.486592 2.137893 2.699664 15 S 5.033159 4.156989 3.343836 3.736240 4.774046 16 O 5.983917 4.908555 4.099602 4.755547 5.947570 17 O 5.137467 4.499783 3.495007 3.287494 4.216563 18 H 4.919518 4.222361 2.774575 2.144000 3.452394 19 H 4.047678 2.705565 2.139559 3.487826 4.665899 6 7 8 9 10 6 C 0.000000 7 H 4.923574 0.000000 8 H 2.183348 5.561933 0.000000 9 H 3.442414 3.718722 2.492681 0.000000 10 C 4.220419 1.080337 4.573817 2.638999 0.000000 11 C 3.673651 2.707180 5.302264 4.657263 2.942116 12 H 2.130499 4.927904 4.305242 5.012609 4.658407 13 H 1.088424 6.006566 2.457768 4.305787 5.306588 14 H 4.041659 3.730951 5.933128 5.612416 4.022954 15 S 5.309670 3.019103 5.851370 4.400553 3.010399 16 O 6.452827 3.160379 6.751487 4.891885 3.316729 17 O 5.014602 3.305119 6.061037 5.040019 3.479765 18 H 4.601835 2.093617 6.003452 4.927246 2.703830 19 H 4.882126 1.796346 4.768664 2.442022 1.080368 11 12 13 14 15 11 C 0.000000 12 H 2.634708 0.000000 13 H 4.571448 2.494367 0.000000 14 H 1.080880 2.433095 4.761935 0.000000 15 S 3.783966 5.392592 6.249307 4.534996 0.000000 16 O 4.717329 6.621933 7.443422 5.539228 1.410170 17 O 3.014797 4.582069 5.884448 3.506707 1.410075 18 H 1.080800 3.715496 5.561087 1.799568 3.498405 19 H 4.022338 5.615083 5.940529 5.103123 3.371843 16 17 18 19 16 O 0.000000 17 O 2.610907 0.000000 18 H 4.167473 2.861230 0.000000 19 H 3.328691 4.178133 3.726176 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882093 0.5979494 0.5382374 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9443100631 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000485 0.000116 0.000392 Rot= 1.000000 -0.000015 -0.000055 0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121830546586E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.85D-06 Max=5.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=9.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.32D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.46D-08 Max=5.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-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 -0.000043366 -0.000048412 -0.000081766 2 6 -0.000013625 0.000027620 0.000011255 3 6 0.000156946 0.000066303 0.000156788 4 6 0.000263698 0.000046580 0.000180823 5 6 0.000247541 -0.000050278 0.000098437 6 6 0.000087570 -0.000079342 -0.000015019 7 1 0.000027915 0.000013993 0.000030153 8 1 -0.000018660 -0.000001813 -0.000013625 9 1 -0.000009639 0.000007778 -0.000001930 10 6 0.000212880 0.000137615 0.000282739 11 6 0.000401229 0.000080145 0.000284728 12 1 0.000029411 -0.000009966 0.000012502 13 1 0.000004374 -0.000012004 -0.000005066 14 1 0.000041539 0.000002030 0.000028054 15 16 -0.000823219 0.000055092 -0.000611157 16 8 0.000134360 -0.000375951 -0.000131695 17 8 -0.000749242 0.000114551 -0.000280368 18 1 0.000038247 0.000011644 0.000029724 19 1 0.000012040 0.000014417 0.000025424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823219 RMS 0.000211275 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 61 Maximum DWI gradient std dev = 0.011207785 at pt 95 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 7.53986 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.737698 -1.177290 -0.519960 2 6 0 1.621051 -1.546729 0.136709 3 6 0 0.742015 -0.567441 0.798823 4 6 0 1.118643 0.866362 0.685201 5 6 0 2.358286 1.181985 -0.044448 6 6 0 3.119230 0.226709 -0.612302 7 1 0 -1.012551 -0.324447 2.007418 8 1 0 3.390943 -1.904666 -1.000270 9 1 0 1.327009 -2.593158 0.216214 10 6 0 -0.350026 -0.982636 1.464326 11 6 0 0.372807 1.857216 1.202833 12 1 0 2.627648 2.237017 -0.106383 13 1 0 4.033854 0.462579 -1.153148 14 1 0 0.628701 2.903310 1.110970 15 16 0 -2.187027 -0.133577 -0.792477 16 8 0 -3.226807 -0.880597 -0.201897 17 8 0 -1.812025 1.225066 -0.823082 18 1 0 -0.554531 1.699597 1.735110 19 1 0 -0.634790 -2.020977 1.553335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347071 0.000000 3 C 2.468574 1.473127 0.000000 4 C 2.872328 2.525127 1.486791 0.000000 5 C 2.436441 2.832351 2.526643 1.472658 0.000000 6 C 1.457843 2.439393 2.876299 2.468809 1.346865 7 H 4.602103 3.453894 2.144353 2.776377 4.223983 8 H 1.089267 2.133860 3.470119 3.960146 3.392254 9 H 2.129948 1.089860 2.187506 3.497377 3.922140 10 C 3.675503 2.442521 1.344558 2.486527 3.781129 11 C 4.215324 3.779097 2.485659 1.343877 2.440036 12 H 3.441024 3.922890 3.498570 2.186869 1.090635 13 H 2.184060 3.394506 3.963248 3.470018 2.134078 14 H 4.874330 4.662273 3.486601 2.137868 2.699891 15 S 5.041480 4.166754 3.361512 3.756442 4.790628 16 O 5.980344 4.905110 4.105004 4.766732 5.955862 17 O 5.153948 4.515535 3.516643 3.315478 4.242596 18 H 4.919409 4.222164 2.774369 2.143851 3.452427 19 H 4.047720 2.705652 2.139544 3.487823 4.665874 6 7 8 9 10 6 C 0.000000 7 H 4.923242 0.000000 8 H 2.183370 5.561837 0.000000 9 H 3.442404 3.718737 2.492725 0.000000 10 C 4.220265 1.080325 4.573753 2.638941 0.000000 11 C 3.673705 2.706700 5.302317 4.657226 2.942045 12 H 2.130480 4.927504 4.305251 5.012616 4.658308 13 H 1.088433 6.006229 2.457754 4.305775 5.306432 14 H 4.041855 3.730381 5.933291 5.612431 4.022852 15 S 5.321525 3.042243 5.856080 4.406296 3.031276 16 O 6.454978 3.176996 6.743940 4.883126 3.326045 17 O 5.035714 3.324437 6.074330 5.050990 3.499089 18 H 4.601767 2.093009 6.003313 4.926964 2.703612 19 H 4.882083 1.796416 4.768747 2.442117 1.080354 11 12 13 14 15 11 C 0.000000 12 H 2.634882 0.000000 13 H 4.571534 2.494346 0.000000 14 H 1.080848 2.433451 4.762191 0.000000 15 S 3.807527 5.410317 6.259780 4.557863 0.000000 16 O 4.735620 6.633496 7.444877 5.559362 1.409953 17 O 3.045887 4.609598 5.904628 3.537542 1.409777 18 H 1.080795 3.715667 5.561072 1.799587 3.523388 19 H 4.022249 5.615040 5.940483 5.103009 3.387411 16 17 18 19 16 O 0.000000 17 O 2.611760 0.000000 18 H 4.189325 2.889777 0.000000 19 H 3.331645 4.191662 3.725876 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6794453 0.5948271 0.5361501 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6192463925 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000484 0.000110 0.000392 Rot= 1.000000 -0.000011 -0.000055 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) = -0.122832457335E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.33D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=9.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.41D-08 Max=5.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.15D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.18D-09 Max=2.21D-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 -0.000040532 -0.000045742 -0.000073474 2 6 -0.000011339 0.000024970 0.000014298 3 6 0.000147824 0.000058942 0.000149682 4 6 0.000244646 0.000041365 0.000166866 5 6 0.000228199 -0.000048830 0.000088343 6 6 0.000079533 -0.000074479 -0.000014650 7 1 0.000027019 0.000012474 0.000028910 8 1 -0.000017565 -0.000001454 -0.000012175 9 1 -0.000008775 0.000007324 -0.000001285 10 6 0.000203935 0.000125513 0.000269541 11 6 0.000369760 0.000072159 0.000258197 12 1 0.000027020 -0.000009524 0.000011119 13 1 0.000003724 -0.000011211 -0.000004774 14 1 0.000038045 0.000001814 0.000024978 15 16 -0.000777130 0.000057912 -0.000579548 16 8 0.000144103 -0.000344619 -0.000129941 17 8 -0.000705717 0.000109546 -0.000247324 18 1 0.000035482 0.000010606 0.000026903 19 1 0.000011773 0.000013232 0.000024334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777130 RMS 0.000198213 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 74 Maximum DWI gradient std dev = 0.012297697 at pt 143 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 7.80916 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.736425 -1.178926 -0.522400 2 6 0 1.620771 -1.546143 0.137155 3 6 0 0.746805 -0.565404 0.803882 4 6 0 1.126690 0.867620 0.690617 5 6 0 2.365623 1.180679 -0.041448 6 6 0 3.122108 0.224083 -0.612999 7 1 0 -1.003083 -0.318942 2.018179 8 1 0 3.385817 -1.907339 -1.006309 9 1 0 1.323690 -2.591802 0.215592 10 6 0 -0.343265 -0.978628 1.473629 11 6 0 0.384805 1.859746 1.211350 12 1 0 2.638231 2.234946 -0.101963 13 1 0 4.036162 0.458087 -1.155636 14 1 0 0.643460 2.905235 1.120721 15 16 0 -2.196031 -0.132390 -0.800119 16 8 0 -3.224590 -0.890336 -0.204326 17 8 0 -1.829350 1.228269 -0.829097 18 1 0 -0.541624 1.703742 1.745671 19 1 0 -0.630275 -2.016316 1.562888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347050 0.000000 3 C 2.468607 1.473157 0.000000 4 C 2.872457 2.525210 1.486842 0.000000 5 C 2.436503 2.832360 2.526650 1.472712 0.000000 6 C 1.457873 2.439353 2.876266 2.468856 1.346854 7 H 4.601959 3.453822 2.144148 2.776019 4.223637 8 H 1.089249 2.133860 3.470153 3.960254 3.392287 9 H 2.129945 1.089868 2.187503 3.497436 3.922156 10 C 3.675424 2.442473 1.344458 2.486465 3.781024 11 C 4.215393 3.779099 2.485644 1.343827 2.440138 12 H 3.441066 3.922886 3.498573 2.186898 1.090622 13 H 2.184060 3.394460 3.963220 3.470071 2.134070 14 H 4.874497 4.662328 3.486603 2.137844 2.700107 15 S 5.049900 4.176741 3.379439 3.776611 4.807122 16 O 5.976466 4.901451 4.110237 4.777548 5.963733 17 O 5.170585 4.531483 3.538427 3.343317 4.268543 18 H 4.919302 4.221971 2.774174 2.143715 3.452460 19 H 4.047754 2.705732 2.139529 3.487817 4.665841 6 7 8 9 10 6 C 0.000000 7 H 4.922923 0.000000 8 H 2.183390 5.561742 0.000000 9 H 3.442394 3.718748 2.492769 0.000000 10 C 4.220112 1.080315 4.573691 2.638887 0.000000 11 C 3.673755 2.706268 5.302359 4.657179 2.941979 12 H 2.130462 4.927121 4.305259 5.012620 4.658205 13 H 1.088442 6.005902 2.457741 4.305762 5.306276 14 H 4.042037 3.729859 5.933435 5.612431 4.022755 15 S 5.333357 3.066061 5.860886 4.412348 3.052670 16 O 6.456743 3.193918 6.736093 4.874236 3.335471 17 O 5.056880 3.344183 6.087808 5.062211 3.518721 18 H 4.601701 2.092476 6.003174 4.926687 2.703417 19 H 4.882033 1.796484 4.768819 2.442206 1.080341 11 12 13 14 15 11 C 0.000000 12 H 2.635052 0.000000 13 H 4.571616 2.494326 0.000000 14 H 1.080816 2.433795 4.762432 0.000000 15 S 3.830839 5.427873 6.270191 4.580339 0.000000 16 O 4.753401 6.644587 7.445922 5.578882 1.409746 17 O 3.076470 4.636961 5.924866 3.567744 1.409499 18 H 1.080790 3.715833 5.561058 1.799603 3.548168 19 H 4.022166 5.614988 5.940427 5.102898 3.403612 16 17 18 19 16 O 0.000000 17 O 2.612569 0.000000 18 H 4.210705 2.917833 0.000000 19 H 3.334869 4.205556 3.725601 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6707295 0.5917388 0.5340747 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.2977295623 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000482 0.000103 0.000391 Rot= 1.000000 -0.000007 -0.000056 0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123769126189E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.94D-07 Max=9.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.38D-08 Max=5.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.14D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037952 -0.000043344 -0.000066121 2 6 -0.000008927 0.000022298 0.000017235 3 6 0.000139613 0.000051671 0.000143699 4 6 0.000226834 0.000036225 0.000153725 5 6 0.000210191 -0.000047470 0.000079191 6 6 0.000072005 -0.000069912 -0.000014427 7 1 0.000026298 0.000011021 0.000027851 8 1 -0.000016580 -0.000001117 -0.000010894 9 1 -0.000007940 0.000006853 -0.000000677 10 6 0.000196945 0.000113829 0.000258779 11 6 0.000339547 0.000064846 0.000232839 12 1 0.000024799 -0.000009091 0.000009880 13 1 0.000003113 -0.000010459 -0.000004520 14 1 0.000034705 0.000001664 0.000022070 15 16 -0.000735617 0.000061299 -0.000550642 16 8 0.000153266 -0.000315056 -0.000129182 17 8 -0.000664742 0.000105045 -0.000216524 18 1 0.000032759 0.000009645 0.000024197 19 1 0.000011683 0.000012053 0.000023521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735617 RMS 0.000186276 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 63 Maximum DWI gradient std dev = 0.013523013 at pt 143 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 8.07845 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.735162 -1.180582 -0.524759 2 6 0 1.620559 -1.545615 0.137736 3 6 0 0.751669 -0.563468 0.809067 4 6 0 1.134650 0.868789 0.695946 5 6 0 2.372831 1.179325 -0.038562 6 6 0 3.124909 0.221437 -0.613731 7 1 0 -0.993314 -0.313647 2.029382 8 1 0 3.380719 -1.910003 -1.012227 9 1 0 1.320501 -2.590505 0.215181 10 6 0 -0.336291 -0.974777 1.483223 11 6 0 0.396551 1.862179 1.219525 12 1 0 2.648611 2.232830 -0.097750 13 1 0 4.038362 0.453602 -1.158182 14 1 0 0.657817 2.907073 1.129895 15 16 0 -2.205084 -0.131050 -0.807929 16 8 0 -3.222042 -0.900038 -0.206859 17 8 0 -1.846761 1.231610 -0.834714 18 1 0 -0.528962 1.707777 1.755885 19 1 0 -0.625466 -2.011824 1.572796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347030 0.000000 3 C 2.468637 1.473183 0.000000 4 C 2.872574 2.525283 1.486886 0.000000 5 C 2.436562 2.832366 2.526651 1.472762 0.000000 6 C 1.457901 2.439313 2.876230 2.468897 1.346845 7 H 4.601820 3.453752 2.143956 2.775687 4.223303 8 H 1.089231 2.133860 3.470184 3.960350 3.392317 9 H 2.129944 1.089875 2.187499 3.497484 3.922169 10 C 3.675347 2.442428 1.344366 2.486405 3.780916 11 C 4.215451 3.779090 2.485628 1.343781 2.440236 12 H 3.441106 3.922880 3.498569 2.186925 1.090610 13 H 2.184059 3.394414 3.963187 3.470118 2.134062 14 H 4.874645 4.662368 3.486601 2.137822 2.700310 15 S 5.058432 4.186982 3.397654 3.796728 4.823517 16 O 5.972273 4.897580 4.115308 4.787960 5.971153 17 O 5.187366 4.547631 3.560360 3.370960 4.294362 18 H 4.919193 4.221777 2.773992 2.143589 3.452492 19 H 4.047780 2.705804 2.139514 3.487808 4.665800 6 7 8 9 10 6 C 0.000000 7 H 4.922614 0.000000 8 H 2.183409 5.561646 0.000000 9 H 3.442384 3.718757 2.492812 0.000000 10 C 4.219959 1.080306 4.573630 2.638839 0.000000 11 C 3.673799 2.705885 5.302390 4.657122 2.941923 12 H 2.130445 4.926749 4.305266 5.012620 4.658096 13 H 1.088450 6.005581 2.457728 4.305751 5.306117 14 H 4.042204 3.729389 5.933557 5.612416 4.022667 15 S 5.345165 3.090641 5.865800 4.418758 3.074677 16 O 6.458098 3.211207 6.727934 4.865233 3.345074 17 O 5.078069 3.364408 6.101458 5.073696 3.538714 18 H 4.601637 2.092027 6.003031 4.926409 2.703250 19 H 4.881974 1.796549 4.768882 2.442290 1.080329 11 12 13 14 15 11 C 0.000000 12 H 2.635217 0.000000 13 H 4.571692 2.494309 0.000000 14 H 1.080785 2.434128 4.762657 0.000000 15 S 3.853834 5.445240 6.280535 4.602343 0.000000 16 O 4.770600 6.655173 7.446531 5.597705 1.409549 17 O 3.106439 4.664111 5.945133 3.597190 1.409239 18 H 1.080785 3.715994 5.561043 1.799616 3.572648 19 H 4.022091 5.614925 5.940359 5.102795 3.420578 16 17 18 19 16 O 0.000000 17 O 2.613335 0.000000 18 H 4.231517 2.945257 0.000000 19 H 3.338479 4.219896 3.725354 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6620519 0.5886858 0.5320132 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9797852493 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000479 0.000096 0.000391 Rot= 1.000000 -0.000002 -0.000056 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) = -0.124646050322E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=6.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.83D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.25D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.34D-08 Max=5.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.17D-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 -0.000035596 -0.000041227 -0.000059576 2 6 -0.000006469 0.000019636 0.000019986 3 6 0.000132145 0.000044555 0.000138688 4 6 0.000210226 0.000031218 0.000141364 5 6 0.000193501 -0.000046195 0.000070924 6 6 0.000065042 -0.000065665 -0.000014271 7 1 0.000025740 0.000009638 0.000026939 8 1 -0.000015687 -0.000000807 -0.000009753 9 1 -0.000007145 0.000006372 -0.000000119 10 6 0.000191678 0.000102667 0.000250011 11 6 0.000310700 0.000058189 0.000208719 12 1 0.000022746 -0.000008671 0.000008776 13 1 0.000002556 -0.000009751 -0.000004285 14 1 0.000031528 0.000001572 0.000019328 15 16 -0.000698244 0.000065075 -0.000523970 16 8 0.000161885 -0.000287238 -0.000129319 17 8 -0.000626456 0.000100976 -0.000188017 18 1 0.000030105 0.000008763 0.000021634 19 1 0.000011745 0.000010892 0.000022940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698244 RMS 0.000175412 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 81 Maximum DWI gradient std dev = 0.014889959 at pt 143 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 8.34774 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.733913 -1.182259 -0.527038 2 6 0 1.620424 -1.545157 0.138459 3 6 0 0.756617 -0.561648 0.814394 4 6 0 1.142501 0.869860 0.701175 5 6 0 2.379894 1.177922 -0.035791 6 6 0 3.127625 0.218775 -0.614500 7 1 0 -0.983206 -0.308592 2.041079 8 1 0 3.375652 -1.912654 -1.018036 9 1 0 1.317461 -2.589283 0.214991 10 6 0 -0.329065 -0.971110 1.493159 11 6 0 0.407993 1.864506 1.227307 12 1 0 2.658766 2.230668 -0.093743 13 1 0 4.040449 0.449132 -1.160785 14 1 0 0.671701 2.908819 1.138428 15 16 0 -2.214189 -0.129537 -0.815910 16 8 0 -3.219150 -0.909690 -0.209512 17 8 0 -1.864237 1.235097 -0.839909 18 1 0 -0.516610 1.711685 1.765674 19 1 0 -0.620300 -2.007534 1.583136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347012 0.000000 3 C 2.468663 1.473207 0.000000 4 C 2.872680 2.525345 1.486923 0.000000 5 C 2.436618 2.832369 2.526647 1.472808 0.000000 6 C 1.457928 2.439273 2.876191 2.468932 1.346837 7 H 4.601684 3.453685 2.143777 2.775379 4.222980 8 H 1.089213 2.133861 3.470211 3.960434 3.392345 9 H 2.129944 1.089882 2.187495 3.497522 3.922179 10 C 3.675271 2.442385 1.344279 2.486347 3.780805 11 C 4.215496 3.779071 2.485610 1.343740 2.440330 12 H 3.441142 3.922872 3.498558 2.186950 1.090597 13 H 2.184057 3.394370 3.963150 3.470160 2.134054 14 H 4.874773 4.662393 3.486595 2.137801 2.700503 15 S 5.067088 4.197506 3.416182 3.816767 4.839797 16 O 5.967753 4.893503 4.120223 4.797932 5.978093 17 O 5.204276 4.563976 3.582441 3.398354 4.320014 18 H 4.919079 4.221582 2.773821 2.143473 3.452523 19 H 4.047797 2.705869 2.139498 3.487796 4.665750 6 7 8 9 10 6 C 0.000000 7 H 4.922311 0.000000 8 H 2.183426 5.561551 0.000000 9 H 3.442373 3.718766 2.492856 0.000000 10 C 4.219805 1.080300 4.573569 2.638796 0.000000 11 C 3.673838 2.705553 5.302406 4.657054 2.941879 12 H 2.130430 4.926385 4.305272 5.012618 4.657980 13 H 1.088458 6.005264 2.457716 4.305739 5.305955 14 H 4.042357 3.728972 5.933657 5.612385 4.022588 15 S 5.356945 3.116049 5.870833 4.425568 3.097375 16 O 6.459024 3.228920 6.719454 4.856138 3.354914 17 O 5.099255 3.385156 6.115269 5.085460 3.559116 18 H 4.601571 2.091669 6.002881 4.926130 2.703114 19 H 4.881904 1.796612 4.768934 2.442370 1.080318 11 12 13 14 15 11 C 0.000000 12 H 2.635380 0.000000 13 H 4.571762 2.494293 0.000000 14 H 1.080755 2.434452 4.762867 0.000000 15 S 3.876439 5.462397 6.290810 4.623786 0.000000 16 O 4.787147 6.665219 7.446683 5.615752 1.409363 17 O 3.135692 4.691000 5.965402 3.625761 1.408996 18 H 1.080779 3.716152 5.561024 1.799626 3.596727 19 H 4.022026 5.614851 5.940277 5.102701 3.438426 16 17 18 19 16 O 0.000000 17 O 2.614058 0.000000 18 H 4.251668 2.971918 0.000000 19 H 3.342584 4.234759 3.725138 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6534066 0.5856698 0.5299678 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6654962214 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000477 0.000087 0.000390 Rot= 1.000000 0.000003 -0.000056 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) = -0.125468574493E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.72D-07 Max=9.28D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.22D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.30D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.12D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.14D-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 -0.000033438 -0.000039369 -0.000053732 2 6 -0.000004044 0.000017020 0.000022526 3 6 0.000125306 0.000037655 0.000134499 4 6 0.000194790 0.000026376 0.000129796 5 6 0.000178078 -0.000044991 0.000063457 6 6 0.000058691 -0.000061767 -0.000014109 7 1 0.000025324 0.000008334 0.000026146 8 1 -0.000014879 -0.000000525 -0.000008743 9 1 -0.000006400 0.000005894 0.000000387 10 6 0.000187868 0.000092119 0.000242785 11 6 0.000283326 0.000052170 0.000185902 12 1 0.000020852 -0.000008259 0.000007793 13 1 0.000002059 -0.000009093 -0.000004064 14 1 0.000028526 0.000001520 0.000016761 15 16 -0.000664472 0.000069055 -0.000499062 16 8 0.000169935 -0.000261157 -0.000130256 17 8 -0.000590983 0.000097285 -0.000161852 18 1 0.000027542 0.000007959 0.000019233 19 1 0.000011921 0.000009771 0.000022533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664472 RMS 0.000165559 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 85 Maximum DWI gradient std dev = 0.016394813 at pt 143 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 8.61703 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.732680 -1.183958 -0.529240 2 6 0 1.620376 -1.544777 0.139330 3 6 0 0.761655 -0.559960 0.819872 4 6 0 1.150224 0.870826 0.706288 5 6 0 2.386799 1.176468 -0.033138 6 6 0 3.130249 0.216097 -0.615304 7 1 0 -0.972726 -0.303805 2.053309 8 1 0 3.370619 -1.915292 -1.023741 9 1 0 1.314586 -2.588147 0.215025 10 6 0 -0.321553 -0.967653 1.503477 11 6 0 0.419082 1.866720 1.234649 12 1 0 2.668676 2.228463 -0.089939 13 1 0 4.042419 0.444684 -1.163436 14 1 0 0.685046 2.910471 1.146258 15 16 0 -2.223343 -0.127833 -0.824056 16 8 0 -3.215904 -0.919279 -0.212306 17 8 0 -1.881760 1.238740 -0.844662 18 1 0 -0.504632 1.715454 1.774968 19 1 0 -0.614719 -2.003475 1.593973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346995 0.000000 3 C 2.468687 1.473230 0.000000 4 C 2.872775 2.525396 1.486955 0.000000 5 C 2.436671 2.832371 2.526638 1.472850 0.000000 6 C 1.457952 2.439235 2.876149 2.468963 1.346829 7 H 4.601550 3.453622 2.143609 2.775093 4.222663 8 H 1.089195 2.133862 3.470235 3.960506 3.392370 9 H 2.129946 1.089889 2.187491 3.497549 3.922188 10 C 3.675196 2.442347 1.344198 2.486291 3.780690 11 C 4.215528 3.779040 2.485592 1.343703 2.440419 12 H 3.441177 3.922861 3.498540 2.186973 1.090584 13 H 2.184055 3.394325 3.963109 3.470196 2.134048 14 H 4.874880 4.662401 3.486586 2.137783 2.700686 15 S 5.075873 4.208327 3.435033 3.836695 4.855941 16 O 5.962899 4.889223 4.124983 4.807428 5.984525 17 O 5.221304 4.580520 3.604669 3.425453 4.345462 18 H 4.918958 4.221383 2.773662 2.143366 3.452553 19 H 4.047805 2.705927 2.139480 3.487781 4.665688 6 7 8 9 10 6 C 0.000000 7 H 4.922012 0.000000 8 H 2.183441 5.561454 0.000000 9 H 3.442363 3.718776 2.492900 0.000000 10 C 4.219649 1.080294 4.573509 2.638760 0.000000 11 C 3.673869 2.705274 5.302406 4.656973 2.941849 12 H 2.130416 4.926023 4.305277 5.012614 4.657854 13 H 1.088464 6.004945 2.457705 4.305728 5.305787 14 H 4.042496 3.728608 5.933733 5.612336 4.022523 15 S 5.368689 3.142330 5.875993 4.432806 3.120819 16 O 6.459501 3.247102 6.710645 4.846965 3.365044 17 O 5.120414 3.406468 6.129231 5.097512 3.579968 18 H 4.601503 2.091410 6.002721 4.925846 2.703015 19 H 4.881823 1.796674 4.768975 2.442448 1.080307 11 12 13 14 15 11 C 0.000000 12 H 2.635540 0.000000 13 H 4.571824 2.494280 0.000000 14 H 1.080725 2.434771 4.763061 0.000000 15 S 3.898579 5.479317 6.301011 4.644584 0.000000 16 O 4.802977 6.674694 7.446362 5.632947 1.409185 17 O 3.164137 4.717587 5.985653 3.653346 1.408768 18 H 1.080774 3.716307 5.561002 1.799632 3.620304 19 H 4.021973 5.614761 5.940179 5.102618 3.457249 16 17 18 19 16 O 0.000000 17 O 2.614740 0.000000 18 H 4.271074 2.997698 0.000000 19 H 3.347281 4.250211 3.724959 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6447921 0.5826935 0.5279408 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3550003827 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000474 0.000077 0.000389 Rot= 1.000000 0.000009 -0.000057 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) = -0.126241818141E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=6.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.19D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.27D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=2.11D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031466 -0.000037756 -0.000048500 2 6 -0.000001721 0.000014483 0.000024835 3 6 0.000118954 0.000031040 0.000130985 4 6 0.000180460 0.000021761 0.000118993 5 6 0.000163903 -0.000043848 0.000056764 6 6 0.000052945 -0.000058230 -0.000013927 7 1 0.000025030 0.000007108 0.000025407 8 1 -0.000014144 -0.000000276 -0.000007843 9 1 -0.000005708 0.000005422 0.000000841 10 6 0.000185207 0.000082292 0.000236674 11 6 0.000257529 0.000046749 0.000164477 12 1 0.000019118 -0.000007858 0.000006923 13 1 0.000001625 -0.000008488 -0.000003852 14 1 0.000025705 0.000001498 0.000014367 15 16 -0.000633797 0.000073142 -0.000475436 16 8 0.000177448 -0.000236758 -0.000131894 17 8 -0.000558374 0.000093788 -0.000138060 18 1 0.000025094 0.000007227 0.000016997 19 1 0.000012190 0.000008703 0.000022247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633797 RMS 0.000156639 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 94 Maximum DWI gradient std dev = 0.018042164 at pt 191 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 8.88631 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.731466 -1.185683 -0.531363 2 6 0 1.620422 -1.544485 0.140349 3 6 0 0.766788 -0.558416 0.825507 4 6 0 1.157797 0.871681 0.711270 5 6 0 2.393534 1.174964 -0.030604 6 6 0 3.132780 0.213406 -0.616139 7 1 0 -0.961851 -0.299307 2.066094 8 1 0 3.365625 -1.917913 -1.029347 9 1 0 1.311887 -2.587109 0.215287 10 6 0 -0.313731 -0.964425 1.514201 11 6 0 0.429772 1.868814 1.241508 12 1 0 2.678326 2.226216 -0.086338 13 1 0 4.044273 0.440263 -1.166125 14 1 0 0.697792 2.912028 1.153335 15 16 0 -2.232541 -0.125926 -0.832355 16 8 0 -3.212298 -0.928793 -0.215258 17 8 0 -1.899313 1.242544 -0.848963 18 1 0 -0.493082 1.719076 1.783704 19 1 0 -0.608680 -1.999673 1.605351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346980 0.000000 3 C 2.468708 1.473250 0.000000 4 C 2.872858 2.525437 1.486981 0.000000 5 C 2.436721 2.832371 2.526624 1.472889 0.000000 6 C 1.457974 2.439197 2.876103 2.468987 1.346822 7 H 4.601417 3.453563 2.143452 2.774828 4.222348 8 H 1.089177 2.133863 3.470255 3.960566 3.392394 9 H 2.129949 1.089896 2.187486 3.497566 3.922194 10 C 3.675121 2.442312 1.344123 2.486238 3.780567 11 C 4.215545 3.778996 2.485574 1.343669 2.440503 12 H 3.441210 3.922847 3.498515 2.186996 1.090570 13 H 2.184052 3.394282 3.963062 3.470227 2.134041 14 H 4.874964 4.662392 3.486576 2.137766 2.700860 15 S 5.084785 4.219453 3.454204 3.856474 4.871928 16 O 5.957705 4.884744 4.129589 4.816420 5.990429 17 O 5.238441 4.597261 3.627038 3.452216 4.370676 18 H 4.918828 4.221178 2.773515 2.143268 3.452582 19 H 4.047802 2.705980 2.139461 3.487764 4.665614 6 7 8 9 10 6 C 0.000000 7 H 4.921712 0.000000 8 H 2.183455 5.561357 0.000000 9 H 3.442354 3.718791 2.492945 0.000000 10 C 4.219488 1.080290 4.573449 2.638734 0.000000 11 C 3.673892 2.705051 5.302388 4.656876 2.941836 12 H 2.130404 4.925659 4.305282 5.012606 4.657716 13 H 1.088470 6.004621 2.457695 4.305718 5.305609 14 H 4.042619 3.728299 5.933782 5.612268 4.022473 15 S 5.380387 3.169498 5.881282 4.440489 3.145034 16 O 6.459516 3.265782 6.701505 4.837730 3.375499 17 O 5.141527 3.428367 6.143338 5.109861 3.601296 18 H 4.601431 2.091257 6.002547 4.925553 2.702957 19 H 4.881728 1.796736 4.769007 2.442527 1.080297 11 12 13 14 15 11 C 0.000000 12 H 2.635698 0.000000 13 H 4.571878 2.494269 0.000000 14 H 1.080697 2.435086 4.763240 0.000000 15 S 3.920179 5.495974 6.311130 4.664652 0.000000 16 O 4.818033 6.683573 7.445554 5.649226 1.409017 17 O 3.191695 4.743837 6.005869 3.679855 1.408555 18 H 1.080767 3.716461 5.560975 1.799634 3.643284 19 H 4.021934 5.614656 5.940062 5.102548 3.477105 16 17 18 19 16 O 0.000000 17 O 2.615381 0.000000 18 H 4.289661 3.022500 0.000000 19 H 3.352645 4.266306 3.724817 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6362118 0.5797596 0.5259348 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0484940928 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000470 0.000067 0.000388 Rot= 1.000000 0.000014 -0.000057 0.000058 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126970565155E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.56D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.48D-07 Max=9.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.16D-07 Max=2.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.24D-08 Max=5.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.09D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029664 -0.000036370 -0.000043778 2 6 0.000000453 0.000012055 0.000026889 3 6 0.000112955 0.000024791 0.000127982 4 6 0.000167171 0.000017428 0.000108957 5 6 0.000150920 -0.000042757 0.000050776 6 6 0.000047792 -0.000055061 -0.000013691 7 1 0.000024824 0.000005968 0.000024692 8 1 -0.000013472 -0.000000060 -0.000007035 9 1 -0.000005074 0.000004964 0.000001243 10 6 0.000183373 0.000073261 0.000231219 11 6 0.000233403 0.000041874 0.000144489 12 1 0.000017534 -0.000007470 0.000006152 13 1 0.000001252 -0.000007935 -0.000003649 14 1 0.000023074 0.000001484 0.000012153 15 16 -0.000605592 0.000077156 -0.000452644 16 8 0.000184368 -0.000214008 -0.000134098 17 8 -0.000528608 0.000090406 -0.000116617 18 1 0.000022776 0.000006563 0.000014933 19 1 0.000012514 0.000007711 0.000022026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605592 RMS 0.000148552 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 95 Maximum DWI gradient std dev = 0.019814613 at pt 191 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.15559 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.730272 -1.187435 -0.533408 2 6 0 1.620566 -1.544288 0.141517 3 6 0 0.772015 -0.557024 0.831295 4 6 0 1.165205 0.872421 0.716109 5 6 0 2.400088 1.173407 -0.028189 6 6 0 3.135215 0.210701 -0.617001 7 1 0 -0.950573 -0.295111 2.079435 8 1 0 3.360674 -1.920519 -1.034854 9 1 0 1.309373 -2.586176 0.215774 10 6 0 -0.305587 -0.961439 1.525341 11 6 0 0.440027 1.870785 1.247851 12 1 0 2.687702 2.223929 -0.082935 13 1 0 4.046011 0.435872 -1.168840 14 1 0 0.709892 2.913490 1.159623 15 16 0 -2.241769 -0.123808 -0.840783 16 8 0 -3.208326 -0.938221 -0.218388 17 8 0 -1.916889 1.246513 -0.852812 18 1 0 -0.482008 1.722542 1.791837 19 1 0 -0.602157 -1.996143 1.617292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346966 0.000000 3 C 2.468725 1.473269 0.000000 4 C 2.872931 2.525468 1.487004 0.000000 5 C 2.436769 2.832370 2.526604 1.472925 0.000000 6 C 1.457996 2.439160 2.876053 2.469007 1.346816 7 H 4.601283 3.453508 2.143306 2.774582 4.222032 8 H 1.089159 2.133864 3.470271 3.960614 3.392415 9 H 2.129955 1.089902 2.187482 3.497572 3.922199 10 C 3.675046 2.442282 1.344052 2.486187 3.780436 11 C 4.215544 3.778937 2.485556 1.343638 2.440584 12 H 3.441241 3.922832 3.498482 2.187017 1.090557 13 H 2.184049 3.394239 3.963008 3.470252 2.134035 14 H 4.875025 4.662364 3.486563 2.137750 2.701027 15 S 5.093817 4.230876 3.473675 3.876063 4.887731 16 O 5.952167 4.880066 4.134037 4.824882 5.995787 17 O 5.255685 4.614200 3.649543 3.478615 4.395638 18 H 4.918685 4.220965 2.773380 2.143177 3.452610 19 H 4.047790 2.706027 2.139440 3.487745 4.665526 6 7 8 9 10 6 C 0.000000 7 H 4.921410 0.000000 8 H 2.183468 5.561258 0.000000 9 H 3.442345 3.718812 2.492992 0.000000 10 C 4.219320 1.080287 4.573390 2.638718 0.000000 11 C 3.673907 2.704885 5.302349 4.656763 2.941841 12 H 2.130394 4.925287 4.305286 5.012597 4.657564 13 H 1.088475 6.004288 2.457686 4.305708 5.305421 14 H 4.042728 3.728044 5.933802 5.612179 4.022439 15 S 5.392026 3.197532 5.886697 4.448615 3.170011 16 O 6.459058 3.284971 6.692031 4.828442 3.386299 17 O 5.162584 3.450862 6.157589 5.122513 3.623114 18 H 4.601354 2.091217 6.002356 4.925248 2.702942 19 H 4.881617 1.796798 4.769028 2.442609 1.080288 11 12 13 14 15 11 C 0.000000 12 H 2.635858 0.000000 13 H 4.571925 2.494261 0.000000 14 H 1.080669 2.435401 4.763404 0.000000 15 S 3.941170 5.512340 6.321159 4.683920 0.000000 16 O 4.832272 6.691838 7.444253 5.664541 1.408856 17 O 3.218315 4.769729 6.026043 3.705224 1.408358 18 H 1.080761 3.716614 5.560943 1.799632 3.665578 19 H 4.021911 5.614531 5.939925 5.102493 3.498014 16 17 18 19 16 O 0.000000 17 O 2.615983 0.000000 18 H 4.307375 3.046253 0.000000 19 H 3.358725 4.283078 3.724718 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6276736 0.5768715 0.5239520 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7462148496 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000466 0.000056 0.000386 Rot= 1.000000 0.000020 -0.000058 0.000056 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127659135991E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.16D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.36D-07 Max=9.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.13D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.21D-08 Max=5.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.08D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.91D-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 -0.000028017 -0.000035191 -0.000039479 2 6 0.000002423 0.000009757 0.000028690 3 6 0.000107187 0.000018981 0.000125305 4 6 0.000154845 0.000013430 0.000099673 5 6 0.000139051 -0.000041710 0.000045423 6 6 0.000043207 -0.000052237 -0.000013386 7 1 0.000024668 0.000004923 0.000023958 8 1 -0.000012852 0.000000120 -0.000006306 9 1 -0.000004498 0.000004527 0.000001594 10 6 0.000182006 0.000065092 0.000225984 11 6 0.000211010 0.000037490 0.000125958 12 1 0.000016094 -0.000007099 0.000005470 13 1 0.000000939 -0.000007437 -0.000003449 14 1 0.000020641 0.000001456 0.000010123 15 16 -0.000579211 0.000080958 -0.000430217 16 8 0.000190640 -0.000192863 -0.000136738 17 8 -0.000501593 0.000087026 -0.000097456 18 1 0.000020603 0.000005964 0.000013037 19 1 0.000012858 0.000006812 0.000021819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579211 RMS 0.000141175 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 107 Maximum DWI gradient std dev = 0.021696522 at pt 191 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.42487 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.729101 -1.189217 -0.535371 2 6 0 1.620806 -1.544189 0.142833 3 6 0 0.777330 -0.555790 0.837229 4 6 0 1.172434 0.873045 0.720793 5 6 0 2.406457 1.171799 -0.025892 6 6 0 3.137556 0.207983 -0.617882 7 1 0 -0.938895 -0.291220 2.093313 8 1 0 3.355771 -1.923113 -1.040255 9 1 0 1.307043 -2.585356 0.216484 10 6 0 -0.297122 -0.958699 1.536884 11 6 0 0.449821 1.872632 1.253656 12 1 0 2.696800 2.221602 -0.079727 13 1 0 4.047642 0.431511 -1.171567 14 1 0 0.721317 2.914858 1.165100 15 16 0 -2.251011 -0.121475 -0.849311 16 8 0 -3.203984 -0.947558 -0.221713 17 8 0 -1.934487 1.250647 -0.856213 18 1 0 -0.471440 1.725851 1.799331 19 1 0 -0.595142 -1.992893 1.629794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.468738 1.473286 0.000000 4 C 2.872992 2.525489 1.487022 0.000000 5 C 2.436815 2.832368 2.526578 1.472958 0.000000 6 C 1.458016 2.439123 2.875998 2.469021 1.346811 7 H 4.601149 3.453459 2.143169 2.774353 4.221710 8 H 1.089140 2.133866 3.470285 3.960650 3.392434 9 H 2.129962 1.089909 2.187478 3.497568 3.922203 10 C 3.674970 2.442258 1.343987 2.486139 3.780295 11 C 4.215525 3.778862 2.485539 1.343610 2.440663 12 H 3.441271 3.922815 3.498440 2.187037 1.090543 13 H 2.184045 3.394196 3.962948 3.470273 2.134030 14 H 4.875062 4.662318 3.486550 2.137736 2.701187 15 S 5.102955 4.242574 3.493408 3.895417 4.903324 16 O 5.946283 4.875189 4.138322 4.832800 6.000590 17 O 5.273038 4.631340 3.672182 3.504639 4.420345 18 H 4.918528 4.220740 2.773257 2.143093 3.452638 19 H 4.047768 2.706070 2.139417 3.487722 4.665423 6 7 8 9 10 6 C 0.000000 7 H 4.921101 0.000000 8 H 2.183480 5.561158 0.000000 9 H 3.442338 3.718842 2.493040 0.000000 10 C 4.219144 1.080285 4.573332 2.638714 0.000000 11 C 3.673912 2.704775 5.302287 4.656631 2.941866 12 H 2.130385 4.924902 4.305290 5.012586 4.657394 13 H 1.088479 6.003943 2.457678 4.305700 5.305220 14 H 4.042822 3.727843 5.933793 5.612067 4.022423 15 S 5.403588 3.226375 5.892229 4.457171 3.195708 16 O 6.458124 3.304657 6.682223 4.819104 3.397445 17 O 5.183587 3.473940 6.171990 5.135476 3.645420 18 H 4.601271 2.091294 6.002144 4.924927 2.702975 19 H 4.881489 1.796861 4.769040 2.442696 1.080280 11 12 13 14 15 11 C 0.000000 12 H 2.636020 0.000000 13 H 4.571963 2.494257 0.000000 14 H 1.080642 2.435720 4.763556 0.000000 15 S 3.961493 5.528391 6.331088 4.702329 0.000000 16 O 4.845666 6.699477 7.442455 5.678864 1.408705 17 O 3.243969 4.795259 6.046181 3.729424 1.408174 18 H 1.080754 3.716769 5.560904 1.799627 3.687111 19 H 4.021904 5.614385 5.939764 5.102452 3.519953 16 17 18 19 16 O 0.000000 17 O 2.616547 0.000000 18 H 4.324180 3.068915 0.000000 19 H 3.365540 4.300538 3.724661 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6191898 0.5740325 0.5219944 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4484206508 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000461 0.000045 0.000384 Rot= 1.000000 0.000026 -0.000058 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128311267410E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-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=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.12D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.53D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.23D-07 Max=9.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.09D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.18D-08 Max=5.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026501 -0.000034198 -0.000035513 2 6 0.000004150 0.000007616 0.000030224 3 6 0.000101549 0.000013684 0.000122767 4 6 0.000143384 0.000009818 0.000091096 5 6 0.000128225 -0.000040700 0.000040636 6 6 0.000039147 -0.000049743 -0.000012999 7 1 0.000024519 0.000003977 0.000023170 8 1 -0.000012273 0.000000263 -0.000005637 9 1 -0.000003980 0.000004115 0.000001897 10 6 0.000180721 0.000057827 0.000220552 11 6 0.000190379 0.000033542 0.000108881 12 1 0.000014786 -0.000006745 0.000004867 13 1 0.000000684 -0.000006992 -0.000003252 14 1 0.000018406 0.000001401 0.000008273 15 16 -0.000553985 0.000084404 -0.000407706 16 8 0.000196213 -0.000173229 -0.000139696 17 8 -0.000477193 0.000083514 -0.000080439 18 1 0.000018586 0.000005425 0.000011305 19 1 0.000013183 0.000006022 0.000021576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553985 RMS 0.000134372 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 115 Maximum DWI gradient std dev = 0.023675566 at pt 143 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.69414 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.727954 -1.191034 -0.537247 2 6 0 1.621141 -1.544192 0.144291 3 6 0 0.782726 -0.554712 0.843295 4 6 0 1.179476 0.873555 0.725312 5 6 0 2.412642 1.170139 -0.023712 6 6 0 3.139806 0.205247 -0.618776 7 1 0 -0.926839 -0.287625 2.107683 8 1 0 3.350920 -1.925701 -1.045543 9 1 0 1.304892 -2.584651 0.217411 10 6 0 -0.288351 -0.956201 1.548800 11 6 0 0.459142 1.874358 1.258911 12 1 0 2.705621 2.219237 -0.076708 13 1 0 4.049173 0.427173 -1.174290 14 1 0 0.732055 2.916136 1.169763 15 16 0 -2.260244 -0.118927 -0.857898 16 8 0 -3.199271 -0.956801 -0.225252 17 8 0 -1.952120 1.254948 -0.859179 18 1 0 -0.461398 1.729005 1.806169 19 1 0 -0.587647 -1.989917 1.642830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346941 0.000000 3 C 2.468748 1.473301 0.000000 4 C 2.873042 2.525501 1.487036 0.000000 5 C 2.436858 2.832365 2.526546 1.472989 0.000000 6 C 1.458036 2.439088 2.875937 2.469029 1.346806 7 H 4.601013 3.453414 2.143041 2.774140 4.221381 8 H 1.089122 2.133868 3.470294 3.960673 3.392452 9 H 2.129972 1.089915 2.187474 3.497554 3.922206 10 C 3.674893 2.442240 1.343926 2.486092 3.780142 11 C 4.215486 3.778770 2.485523 1.343583 2.440739 12 H 3.441300 3.922797 3.498389 2.187056 1.090529 13 H 2.184042 3.394154 3.962881 3.470289 2.134025 14 H 4.875074 4.662252 3.486536 2.137723 2.701344 15 S 5.112177 4.254516 3.513350 3.914492 4.918681 16 O 5.940051 4.870109 4.142435 4.840165 6.004836 17 O 5.290516 4.648691 3.694951 3.530292 4.444811 18 H 4.918353 4.220501 2.773145 2.143016 3.452666 19 H 4.047735 2.706110 2.139391 3.487698 4.665303 6 7 8 9 10 6 C 0.000000 7 H 4.920783 0.000000 8 H 2.183492 5.561057 0.000000 9 H 3.442332 3.718882 2.493090 0.000000 10 C 4.218958 1.080283 4.573274 2.638725 0.000000 11 C 3.673909 2.704723 5.302201 4.656477 2.941912 12 H 2.130379 4.924499 4.305295 5.012573 4.657204 13 H 1.088483 6.003581 2.457672 4.305693 5.305003 14 H 4.042902 3.727695 5.933753 5.611931 4.022423 15 S 5.415054 3.255933 5.897865 4.466126 3.222047 16 O 6.456711 3.324806 6.672080 4.809713 3.408918 17 O 5.204554 3.497571 6.186558 5.148757 3.668197 18 H 4.601182 2.091493 6.001909 4.924588 2.703057 19 H 4.881343 1.796925 4.769044 2.442792 1.080273 11 12 13 14 15 11 C 0.000000 12 H 2.636188 0.000000 13 H 4.571995 2.494256 0.000000 14 H 1.080616 2.436045 4.763695 0.000000 15 S 3.981097 5.544104 6.340905 4.719839 0.000000 16 O 4.858209 6.706492 7.440162 5.692191 1.408561 17 O 3.268663 4.820442 6.066303 3.752459 1.408004 18 H 1.080747 3.716929 5.560860 1.799618 3.707824 19 H 4.021913 5.614214 5.939578 5.102427 3.542856 16 17 18 19 16 O 0.000000 17 O 2.617075 0.000000 18 H 4.340066 3.090479 0.000000 19 H 3.373076 4.318679 3.724648 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6107768 0.5712457 0.5200634 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1553690296 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000456 0.000034 0.000381 Rot= 1.000000 0.000032 -0.000058 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) = -0.128930027236E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.83D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.08D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.43D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.10D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.05D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.16D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=1.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025095 -0.000033363 -0.000031796 2 6 0.000005612 0.000005642 0.000031474 3 6 0.000095947 0.000008966 0.000120175 4 6 0.000132694 0.000006632 0.000083158 5 6 0.000118348 -0.000039712 0.000036338 6 6 0.000035581 -0.000047563 -0.000012506 7 1 0.000024335 0.000003136 0.000022299 8 1 -0.000011724 0.000000369 -0.000005016 9 1 -0.000003520 0.000003731 0.000002158 10 6 0.000179138 0.000051483 0.000214557 11 6 0.000171509 0.000029988 0.000093240 12 1 0.000013599 -0.000006414 0.000004328 13 1 0.000000480 -0.000006599 -0.000003051 14 1 0.000016369 0.000001309 0.000006604 15 16 -0.000529285 0.000087355 -0.000384708 16 8 0.000201032 -0.000155012 -0.000142851 17 8 -0.000455202 0.000079763 -0.000065383 18 1 0.000016731 0.000004939 0.000009727 19 1 0.000013453 0.000005351 0.000021253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529285 RMS 0.000128001 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 121 Maximum DWI gradient std dev = 0.025741979 at pt 143 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.96342 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.726833 -1.192891 -0.539031 2 6 0 1.621562 -1.544297 0.145887 3 6 0 0.788188 -0.553784 0.849471 4 6 0 1.186327 0.873956 0.729658 5 6 0 2.418646 1.168426 -0.021647 6 6 0 3.141972 0.202487 -0.619674 7 1 0 -0.914439 -0.284306 2.122482 8 1 0 3.346127 -1.928292 -1.050702 9 1 0 1.302911 -2.584061 0.218549 10 6 0 -0.279300 -0.953929 1.561044 11 6 0 0.467991 1.875970 1.263617 12 1 0 2.714174 2.216832 -0.073874 13 1 0 4.050618 0.422850 -1.176994 14 1 0 0.742116 2.917331 1.173623 15 16 0 -2.269441 -0.116171 -0.866503 16 8 0 -3.194185 -0.965956 -0.229024 17 8 0 -1.969813 1.259415 -0.861725 18 1 0 -0.451884 1.732014 1.812347 19 1 0 -0.579703 -1.987201 1.656352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346931 0.000000 3 C 2.468753 1.473316 0.000000 4 C 2.873080 2.525503 1.487047 0.000000 5 C 2.436901 2.832362 2.526508 1.473018 0.000000 6 C 1.458055 2.439054 2.875871 2.469032 1.346802 7 H 4.600874 3.453376 2.142922 2.773941 4.221039 8 H 1.089103 2.133870 3.470300 3.960683 3.392468 9 H 2.129985 1.089921 2.187470 3.497528 3.922208 10 C 3.674814 2.442229 1.343869 2.486047 3.779975 11 C 4.215426 3.778660 2.485507 1.343559 2.440815 12 H 3.441329 3.922778 3.498328 2.187075 1.090514 13 H 2.184038 3.394112 3.962805 3.470300 2.134021 14 H 4.875060 4.662165 3.486521 2.137711 2.701498 15 S 5.121457 4.266659 3.533436 3.933244 4.933774 16 O 5.933470 4.864818 4.146364 4.846982 6.008532 17 O 5.308146 4.666268 3.717855 3.555600 4.469069 18 H 4.918159 4.220246 2.773045 2.142945 3.452695 19 H 4.047693 2.706148 2.139362 3.487670 4.665164 6 7 8 9 10 6 C 0.000000 7 H 4.920453 0.000000 8 H 2.183503 5.560954 0.000000 9 H 3.442327 3.718934 2.493143 0.000000 10 C 4.218760 1.080282 4.573218 2.638752 0.000000 11 C 3.673895 2.704728 5.302089 4.656300 2.941978 12 H 2.130375 4.924074 4.305301 5.012559 4.656992 13 H 1.088486 6.003200 2.457667 4.305688 5.304768 14 H 4.042969 3.727597 5.933680 5.611770 4.022442 15 S 5.426404 3.286082 5.903585 4.475435 3.248920 16 O 6.454824 3.345366 6.661601 4.800256 3.420679 17 O 5.225517 3.521701 6.201322 5.162365 3.691413 18 H 4.601085 2.091814 6.001647 4.924225 2.703188 19 H 4.881178 1.796992 4.769041 2.442898 1.080267 11 12 13 14 15 11 C 0.000000 12 H 2.636363 0.000000 13 H 4.572019 2.494260 0.000000 14 H 1.080591 2.436382 4.763824 0.000000 15 S 3.999946 5.559459 6.350598 4.736425 0.000000 16 O 4.869913 6.712892 7.437379 5.704542 1.408426 17 O 3.292432 4.845316 6.086446 3.774372 1.407848 18 H 1.080739 3.717095 5.560809 1.799605 3.727672 19 H 4.021939 5.614019 5.939366 5.102418 3.566619 16 17 18 19 16 O 0.000000 17 O 2.617569 0.000000 18 H 4.355049 3.110967 0.000000 19 H 3.381288 4.337468 3.724679 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6024536 0.5685142 0.5181596 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8673000111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000450 0.000023 0.000377 Rot= 1.000000 0.000037 -0.000058 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) = -0.129517784011E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.38D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.98D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.01D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.00D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023765 -0.000032660 -0.000028253 2 6 0.000006779 0.000003847 0.000032440 3 6 0.000090321 0.000004872 0.000117329 4 6 0.000122691 0.000003899 0.000075795 5 6 0.000109329 -0.000038739 0.000032457 6 6 0.000032463 -0.000045667 -0.000011896 7 1 0.000024071 0.000002405 0.000021325 8 1 -0.000011191 0.000000438 -0.000004426 9 1 -0.000003117 0.000003380 0.000002376 10 6 0.000176909 0.000046049 0.000207719 11 6 0.000154356 0.000026790 0.000078976 12 1 0.000012519 -0.000006105 0.000003842 13 1 0.000000321 -0.000006255 -0.000002846 14 1 0.000014530 0.000001177 0.000005114 15 16 -0.000504566 0.000089709 -0.000360889 16 8 0.000205068 -0.000138073 -0.000146109 17 8 -0.000435392 0.000075629 -0.000052062 18 1 0.000015038 0.000004504 0.000008291 19 1 0.000013634 0.000004800 0.000020819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504566 RMS 0.000121932 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 19 Maximum DWI gradient std dev = 0.027902596 at pt 143 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 10.23270 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.725739 -1.194795 -0.540715 2 6 0 1.622061 -1.544502 0.147615 3 6 0 0.793702 -0.552996 0.855734 4 6 0 1.192989 0.874255 0.733825 5 6 0 2.424479 1.166658 -0.019694 6 6 0 3.144064 0.199696 -0.620567 7 1 0 -0.901741 -0.281232 2.137629 8 1 0 3.341394 -1.930900 -1.055716 9 1 0 1.301082 -2.583583 0.219892 10 6 0 -0.270010 -0.951861 1.573555 11 6 0 0.476381 1.877475 1.267782 12 1 0 2.722476 2.214385 -0.071221 13 1 0 4.051993 0.418525 -1.179663 14 1 0 0.751527 2.918448 1.176707 15 16 0 -2.278572 -0.113213 -0.875077 16 8 0 -3.188723 -0.975033 -0.233052 17 8 0 -1.987605 1.264046 -0.863865 18 1 0 -0.442885 1.734890 1.817872 19 1 0 -0.571358 -1.984720 1.670295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346922 0.000000 3 C 2.468754 1.473329 0.000000 4 C 2.873107 2.525496 1.487056 0.000000 5 C 2.436941 2.832359 2.526464 1.473044 0.000000 6 C 1.458074 2.439022 2.875798 2.469029 1.346799 7 H 4.600732 3.453343 2.142810 2.773753 4.220683 8 H 1.089085 2.133873 3.470302 3.960681 3.392483 9 H 2.130000 1.089927 2.187468 3.497492 3.922210 10 C 3.674734 2.442225 1.343816 2.486003 3.779794 11 C 4.215344 3.778530 2.485491 1.343536 2.440890 12 H 3.441358 3.922759 3.498258 2.187094 1.090499 13 H 2.184035 3.394070 3.962721 3.470307 2.134017 14 H 4.875021 4.662058 3.486506 2.137700 2.701650 15 S 5.130764 4.278951 3.553587 3.951631 4.948579 16 O 5.926534 4.859305 4.150093 4.853258 6.011689 17 O 5.325968 4.684093 3.740900 3.580604 4.493172 18 H 4.917943 4.219973 2.772954 2.142880 3.452726 19 H 4.047641 2.706184 2.139330 3.487640 4.665007 6 7 8 9 10 6 C 0.000000 7 H 4.920109 0.000000 8 H 2.183514 5.560849 0.000000 9 H 3.442325 3.719000 2.493199 0.000000 10 C 4.218549 1.080281 4.573163 2.638797 0.000000 11 C 3.673872 2.704786 5.301949 4.656098 2.942064 12 H 2.130373 4.923623 4.305308 5.012545 4.656756 13 H 1.088489 6.002796 2.457664 4.305685 5.304515 14 H 4.043024 3.727548 5.933574 5.611582 4.022477 15 S 5.437616 3.316669 5.909367 4.485043 3.276195 16 O 6.452468 3.366270 6.650780 4.790714 3.432674 17 O 5.246528 3.546259 6.216326 5.176316 3.715023 18 H 4.600979 2.092257 6.001357 4.923837 2.703370 19 H 4.880992 1.797061 4.769031 2.443018 1.080263 11 12 13 14 15 11 C 0.000000 12 H 2.636547 0.000000 13 H 4.572037 2.494268 0.000000 14 H 1.080567 2.436734 4.763945 0.000000 15 S 4.018016 5.574439 6.360154 4.752083 0.000000 16 O 4.880809 6.718694 7.434113 5.715959 1.408299 17 O 3.315335 4.869937 6.106666 3.795237 1.407704 18 H 1.080731 3.717270 5.560752 1.799589 3.746626 19 H 4.021981 5.613796 5.939126 5.102422 3.591105 16 17 18 19 16 O 0.000000 17 O 2.618031 0.000000 18 H 4.369164 3.130426 0.000000 19 H 3.390102 4.356857 3.724753 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5942415 0.5658407 0.5162832 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5844294043 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000444 0.000013 0.000372 Rot= 1.000000 0.000043 -0.000058 0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130076243105E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-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=1.45D-02 Max=1.79D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.85D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.97D-07 Max=2.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.11D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022480 -0.000032067 -0.000024828 2 6 0.000007644 0.000002238 0.000033114 3 6 0.000084631 0.000001438 0.000114074 4 6 0.000113293 0.000001629 0.000068919 5 6 0.000101079 -0.000037773 0.000028919 6 6 0.000029752 -0.000044023 -0.000011162 7 1 0.000023696 0.000001785 0.000020240 8 1 -0.000010664 0.000000470 -0.000003858 9 1 -0.000002764 0.000003063 0.000002556 10 6 0.000173740 0.000041493 0.000199840 11 6 0.000138848 0.000023926 0.000066031 12 1 0.000011537 -0.000005820 0.000003401 13 1 0.000000205 -0.000005958 -0.000002630 14 1 0.000012881 0.000001008 0.000003793 15 16 -0.000479402 0.000091405 -0.000336039 16 8 0.000208305 -0.000122262 -0.000149386 17 8 -0.000417505 0.000070964 -0.000040225 18 1 0.000013507 0.000004117 0.000006990 19 1 0.000013696 0.000004367 0.000020252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479402 RMS 0.000116052 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 21 Maximum DWI gradient std dev = 0.030175152 at pt 143 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 10.50198 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.724673 -1.196756 -0.542289 2 6 0 1.622625 -1.544806 0.149469 3 6 0 0.799247 -0.552334 0.862056 4 6 0 1.199467 0.874460 0.737808 5 6 0 2.430156 1.164833 -0.017852 6 6 0 3.146093 0.196863 -0.621445 7 1 0 -0.888803 -0.278363 2.153029 8 1 0 3.336726 -1.933541 -1.060560 9 1 0 1.299386 -2.583213 0.221434 10 6 0 -0.260527 -0.949967 1.586264 11 6 0 0.484336 1.878888 1.271420 12 1 0 2.730548 2.211891 -0.068746 13 1 0 4.053315 0.414180 -1.182280 14 1 0 0.760329 2.919498 1.179049 15 16 0 -2.287602 -0.110065 -0.883574 16 8 0 -3.182880 -0.984052 -0.237358 17 8 0 -2.005547 1.268842 -0.865613 18 1 0 -0.434380 1.737653 1.822760 19 1 0 -0.562676 -1.982440 1.684578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346914 0.000000 3 C 2.468750 1.473340 0.000000 4 C 2.873123 2.525481 1.487063 0.000000 5 C 2.436981 2.832357 2.526414 1.473069 0.000000 6 C 1.458092 2.438990 2.875719 2.469020 1.346795 7 H 4.600585 3.453317 2.142705 2.773576 4.220311 8 H 1.089067 2.133876 3.470300 3.960665 3.392496 9 H 2.130019 1.089933 2.187466 3.497447 3.922213 10 C 3.674651 2.442228 1.343767 2.485960 3.779596 11 C 4.215238 3.778380 2.485475 1.343514 2.440966 12 H 3.441388 3.922739 3.498179 2.187112 1.090484 13 H 2.184032 3.394030 3.962628 3.470309 2.134015 14 H 4.874956 4.661931 3.486491 2.137689 2.701803 15 S 5.140066 4.291333 3.573719 3.969612 4.963072 16 O 5.919240 4.853552 4.153604 4.859011 6.014321 17 O 5.344033 4.702196 3.764093 3.605359 4.517187 18 H 4.917705 4.219681 2.772873 2.142821 3.452759 19 H 4.047579 2.706220 2.139295 3.487607 4.664831 6 7 8 9 10 6 C 0.000000 7 H 4.919749 0.000000 8 H 2.183525 5.560743 0.000000 9 H 3.442324 3.719081 2.493259 0.000000 10 C 4.218324 1.080280 4.573109 2.638860 0.000000 11 C 3.673840 2.704898 5.301780 4.655870 2.942170 12 H 2.130374 4.923145 4.305316 5.012530 4.656494 13 H 1.088492 6.002369 2.457663 4.305684 5.304241 14 H 4.043067 3.727545 5.933435 5.611367 4.022528 15 S 5.448666 3.347524 5.915189 4.494885 3.303720 16 O 6.449650 3.387438 6.639613 4.781058 3.444838 17 O 5.267652 3.571157 6.231625 5.190625 3.738972 18 H 4.600865 2.092820 6.001036 4.923421 2.703600 19 H 4.880786 1.797132 4.769016 2.443152 1.080260 11 12 13 14 15 11 C 0.000000 12 H 2.636742 0.000000 13 H 4.572048 2.494280 0.000000 14 H 1.080544 2.437102 4.764058 0.000000 15 S 4.035291 5.589030 6.369560 4.766818 0.000000 16 O 4.890941 6.723921 7.430374 5.726501 1.408179 17 O 3.337452 4.894378 6.127033 3.815151 1.407573 18 H 1.080723 3.717455 5.560688 1.799570 3.764669 19 H 4.022038 5.613545 5.938859 5.102441 3.616153 16 17 18 19 16 O 0.000000 17 O 2.618463 0.000000 18 H 4.382466 3.148920 0.000000 19 H 3.399425 4.376779 3.724869 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5861635 0.5632278 0.5144335 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3069565250 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000437 0.000004 0.000367 Rot= 1.000000 0.000048 -0.000057 0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130606545739E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-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=1.45D-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=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.73D-07 Max=9.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.93D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.08D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.95D-09 Max=1.84D-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 -0.000021211 -0.000031561 -0.000021475 2 6 0.000008201 0.000000814 0.000033491 3 6 0.000078864 -0.000001333 0.000110288 4 6 0.000104438 -0.000000180 0.000062453 5 6 0.000093511 -0.000036798 0.000025667 6 6 0.000027415 -0.000042606 -0.000010297 7 1 0.000023180 0.000001278 0.000019046 8 1 -0.000010132 0.000000464 -0.000003305 9 1 -0.000002464 0.000002782 0.000002697 10 6 0.000169424 0.000037758 0.000190836 11 6 0.000124896 0.000021382 0.000054329 12 1 0.000010640 -0.000005558 0.000002994 13 1 0.000000127 -0.000005703 -0.000002405 14 1 0.000011415 0.000000810 0.000002638 15 16 -0.000453521 0.000092438 -0.000310090 16 8 0.000210745 -0.000107422 -0.000152602 17 8 -0.000401278 0.000065614 -0.000029613 18 1 0.000012130 0.000003777 0.000005809 19 1 0.000013620 0.000004044 0.000019539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453521 RMS 0.000110283 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 23 Maximum DWI gradient std dev = 0.032589325 at pt 286 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 10.77127 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.723636 -1.198783 -0.543740 2 6 0 1.623241 -1.545204 0.151443 3 6 0 0.804803 -0.551781 0.868404 4 6 0 1.205770 0.874583 0.741599 5 6 0 2.435692 1.162948 -0.016120 6 6 0 3.148074 0.193973 -0.622297 7 1 0 -0.875691 -0.275652 2.168579 8 1 0 3.332130 -1.936234 -1.065207 9 1 0 1.297797 -2.582945 0.223169 10 6 0 -0.250908 -0.948210 1.599093 11 6 0 0.491886 1.880222 1.274548 12 1 0 2.738418 2.209345 -0.066450 13 1 0 4.054607 0.409791 -1.184827 14 1 0 0.768578 2.920491 1.180688 15 16 0 -2.296498 -0.106737 -0.891942 16 8 0 -3.176650 -0.993033 -0.241969 17 8 0 -2.023700 1.273802 -0.866973 18 1 0 -0.426340 1.740325 1.827029 19 1 0 -0.553732 -1.980322 1.699113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346906 0.000000 3 C 2.468741 1.473351 0.000000 4 C 2.873128 2.525457 1.487067 0.000000 5 C 2.437020 2.832356 2.526357 1.473093 0.000000 6 C 1.458111 2.438960 2.875632 2.469005 1.346793 7 H 4.600435 3.453297 2.142606 2.773408 4.219922 8 H 1.089049 2.133880 3.470295 3.960638 3.392509 9 H 2.130040 1.089939 2.187465 3.497391 3.922217 10 C 3.674566 2.442238 1.343722 2.485917 3.779382 11 C 4.215110 3.778210 2.485459 1.343493 2.441043 12 H 3.441418 3.922720 3.498090 2.187131 1.090468 13 H 2.184030 3.393989 3.962525 3.470306 2.134012 14 H 4.874866 4.661783 3.486475 2.137679 2.701958 15 S 5.149326 4.303742 3.593738 3.987145 4.977227 16 O 5.911580 4.847538 4.156874 4.864258 6.016448 17 O 5.362402 4.720609 3.787442 3.629926 4.541191 18 H 4.917444 4.219369 2.772801 2.142767 3.452795 19 H 4.047510 2.706256 2.139257 3.487572 4.664636 6 7 8 9 10 6 C 0.000000 7 H 4.919372 0.000000 8 H 2.183536 5.560635 0.000000 9 H 3.442327 3.719177 2.493322 0.000000 10 C 4.218085 1.080278 4.573057 2.638942 0.000000 11 C 3.673798 2.705060 5.301583 4.655615 2.942295 12 H 2.130377 4.922636 4.305326 5.012516 4.656207 13 H 1.088494 6.001917 2.457665 4.305685 5.303946 14 H 4.043100 3.727583 5.933264 5.611125 4.022594 15 S 5.459533 3.378463 5.921025 4.504891 3.331332 16 O 6.446377 3.408782 6.628089 4.771253 3.457092 17 O 5.288965 3.596291 6.247283 5.205310 3.763192 18 H 4.600743 2.093499 6.000685 4.922975 2.703878 19 H 4.880560 1.797207 4.768997 2.443303 1.080259 11 12 13 14 15 11 C 0.000000 12 H 2.636950 0.000000 13 H 4.572054 2.494297 0.000000 14 H 1.080522 2.437489 4.764165 0.000000 15 S 4.051761 5.603217 6.378803 4.780647 0.000000 16 O 4.900365 6.728600 7.426169 5.736240 1.408068 17 O 3.358874 4.918724 6.147631 3.834230 1.407455 18 H 1.080715 3.717652 5.560619 1.799549 3.781790 19 H 4.022110 5.613267 5.938563 5.102473 3.641582 16 17 18 19 16 O 0.000000 17 O 2.618867 0.000000 18 H 4.395021 3.166521 0.000000 19 H 3.409141 4.397150 3.725024 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5782437 0.5606779 0.5126096 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0350815081 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000431 -0.000004 0.000360 Rot= 1.000000 0.000054 -0.000056 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) = -0.131109413842E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-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=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.89D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=9.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.91D-07 Max=2.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.05D-08 Max=5.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019933 -0.000031116 -0.000018174 2 6 0.000008445 -0.000000427 0.000033576 3 6 0.000073033 -0.000003446 0.000105906 4 6 0.000096078 -0.000001553 0.000056321 5 6 0.000086547 -0.000035806 0.000022654 6 6 0.000025419 -0.000041386 -0.000009304 7 1 0.000022509 0.000000879 0.000017752 8 1 -0.000009589 0.000000422 -0.000002765 9 1 -0.000002209 0.000002536 0.000002802 10 6 0.000163846 0.000034776 0.000180724 11 6 0.000112391 0.000019154 0.000043788 12 1 0.000009818 -0.000005318 0.000002616 13 1 0.000000084 -0.000005486 -0.000002168 14 1 0.000010122 0.000000597 0.000001635 15 16 -0.000426814 0.000092867 -0.000283125 16 8 0.000212408 -0.000093393 -0.000155696 17 8 -0.000386450 0.000059402 -0.000019972 18 1 0.000010899 0.000003479 0.000004742 19 1 0.000013395 0.000003819 0.000018686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426814 RMS 0.000104583 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.035189237 at pt 286 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 11.04055 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.722631 -1.200888 -0.545057 2 6 0 1.623892 -1.545692 0.153530 3 6 0 0.810345 -0.551318 0.874746 4 6 0 1.211906 0.874635 0.745193 5 6 0 2.441106 1.160999 -0.014498 6 6 0 3.150022 0.191013 -0.623111 7 1 0 -0.862479 -0.273049 2.184170 8 1 0 3.327612 -1.939003 -1.069625 9 1 0 1.296290 -2.582772 0.225090 10 6 0 -0.241215 -0.946553 1.611961 11 6 0 0.499066 1.881494 1.277183 12 1 0 2.746112 2.206740 -0.064334 13 1 0 4.055893 0.405329 -1.187284 14 1 0 0.776331 2.921438 1.181664 15 16 0 -2.305220 -0.103240 -0.900135 16 8 0 -3.170024 -1.002004 -0.246914 17 8 0 -2.042130 1.278922 -0.867943 18 1 0 -0.418728 1.742934 1.830701 19 1 0 -0.544608 -1.978319 1.713804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346900 0.000000 3 C 2.468728 1.473361 0.000000 4 C 2.873122 2.525427 1.487071 0.000000 5 C 2.437059 2.832356 2.526295 1.473115 0.000000 6 C 1.458130 2.438931 2.875539 2.468985 1.346790 7 H 4.600280 3.453283 2.142513 2.773249 4.219515 8 H 1.089031 2.133884 3.470286 3.960598 3.392521 9 H 2.130065 1.089945 2.187464 3.497326 3.922221 10 C 3.674479 2.442256 1.343680 2.485875 3.779152 11 C 4.214959 3.778020 2.485443 1.343473 2.441122 12 H 3.441449 3.922701 3.497992 2.187150 1.090453 13 H 2.184028 3.393949 3.962414 3.470299 2.134010 14 H 4.874753 4.661616 3.486458 2.137670 2.702115 15 S 5.158507 4.316109 3.613547 4.004188 4.991018 16 O 5.903544 4.841239 4.159877 4.869021 6.018088 17 O 5.381140 4.739364 3.810952 3.654369 4.565269 18 H 4.917159 4.219036 2.772736 2.142718 3.452834 19 H 4.047432 2.706292 2.139217 3.487535 4.664422 6 7 8 9 10 6 C 0.000000 7 H 4.918978 0.000000 8 H 2.183548 5.560526 0.000000 9 H 3.442332 3.719287 2.493389 0.000000 10 C 4.217830 1.080277 4.573006 2.639043 0.000000 11 C 3.673747 2.705270 5.301357 4.655334 2.942438 12 H 2.130383 4.922098 4.305339 5.012502 4.655893 13 H 1.088497 6.001440 2.457668 4.305689 5.303631 14 H 4.043123 3.727662 5.933062 5.610857 4.022674 15 S 5.470191 3.409292 5.926850 4.514984 3.358857 16 O 6.442655 3.430205 6.616200 4.761258 3.469353 17 O 5.310550 3.621544 6.263374 5.220388 3.787606 18 H 4.600612 2.094288 6.000302 4.922500 2.704200 19 H 4.880314 1.797285 4.768974 2.443469 1.080260 11 12 13 14 15 11 C 0.000000 12 H 2.637171 0.000000 13 H 4.572055 2.494318 0.000000 14 H 1.080501 2.437897 4.764267 0.000000 15 S 4.067420 5.616985 6.387868 4.793592 0.000000 16 O 4.909140 6.732759 7.421507 5.745255 1.407963 17 O 3.379694 4.943065 6.168552 3.852593 1.407347 18 H 1.080707 3.717861 5.560545 1.799524 3.797984 19 H 4.022195 5.612961 5.938241 5.102516 3.667200 16 17 18 19 16 O 0.000000 17 O 2.619245 0.000000 18 H 4.406904 3.183303 0.000000 19 H 3.419125 4.417874 3.725217 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5705080 0.5581942 0.5108105 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7690326244 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000424 -0.000012 0.000352 Rot= 1.000000 0.000059 -0.000055 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) = -0.131585318219E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.80D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=5.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.48D-07 Max=9.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.90D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.03D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.96D-09 Max=1.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.91D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018634 -0.000030709 -0.000014928 2 6 0.000008396 -0.000001493 0.000033372 3 6 0.000067166 -0.000004927 0.000100913 4 6 0.000088180 -0.000002509 0.000050489 5 6 0.000080128 -0.000034791 0.000019845 6 6 0.000023731 -0.000040339 -0.000008199 7 1 0.000021680 0.000000585 0.000016384 8 1 -0.000009030 0.000000345 -0.000002237 9 1 -0.000001997 0.000002324 0.000002874 10 6 0.000156996 0.000032465 0.000169628 11 6 0.000101212 0.000017234 0.000034317 12 1 0.000009064 -0.000005099 0.000002263 13 1 0.000000071 -0.000005305 -0.000001919 14 1 0.000008991 0.000000377 0.000000774 15 16 -0.000399346 0.000092838 -0.000255361 16 8 0.000213343 -0.000080016 -0.000158620 17 8 -0.000372771 0.000052121 -0.000011071 18 1 0.000009804 0.000003226 0.000003777 19 1 0.000013016 0.000003676 0.000017700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399346 RMS 0.000098950 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 25 Maximum DWI gradient std dev = 0.038037900 at pt 286 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 11.30983 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.721660 -1.203083 -0.546222 2 6 0 1.624562 -1.546264 0.155722 3 6 0 0.815846 -0.550924 0.881045 4 6 0 1.217884 0.874629 0.748579 5 6 0 2.446415 1.158980 -0.012987 6 6 0 3.151953 0.187965 -0.623876 7 1 0 -0.849246 -0.270499 2.199689 8 1 0 3.323179 -1.941872 -1.073780 9 1 0 1.294835 -2.582684 0.227190 10 6 0 -0.231515 -0.944951 1.624782 11 6 0 0.505912 1.882724 1.279341 12 1 0 2.753660 2.204070 -0.062402 13 1 0 4.057197 0.400768 -1.189631 14 1 0 0.783654 2.922352 1.182016 15 16 0 -2.313729 -0.099588 -0.908106 16 8 0 -3.162992 -1.010990 -0.252221 17 8 0 -2.060904 1.284200 -0.868506 18 1 0 -0.411511 1.745510 1.833793 19 1 0 -0.535396 -1.976385 1.728553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346894 0.000000 3 C 2.468710 1.473369 0.000000 4 C 2.873106 2.525389 1.487073 0.000000 5 C 2.437097 2.832358 2.526227 1.473135 0.000000 6 C 1.458149 2.438904 2.875438 2.468960 1.346788 7 H 4.600120 3.453274 2.142426 2.773096 4.219091 8 H 1.089013 2.133888 3.470273 3.960547 3.392533 9 H 2.130092 1.089951 2.187465 3.497253 3.922228 10 C 3.674389 2.442281 1.343640 2.485833 3.778906 11 C 4.214786 3.777811 2.485426 1.343453 2.441203 12 H 3.441482 3.922683 3.497886 2.187169 1.090437 13 H 2.184027 3.393910 3.962294 3.470289 2.134009 14 H 4.874617 4.661431 3.486441 2.137661 2.702275 15 S 5.167572 4.328364 3.633043 4.020696 5.004418 16 O 5.895122 4.834626 4.162583 4.873319 6.019257 17 O 5.400311 4.758490 3.834618 3.678745 4.589501 18 H 4.916852 4.218684 2.772678 2.142674 3.452876 19 H 4.047346 2.706330 2.139174 3.487496 4.664191 6 7 8 9 10 6 C 0.000000 7 H 4.918567 0.000000 8 H 2.183561 5.560415 0.000000 9 H 3.442339 3.719413 2.493460 0.000000 10 C 4.217562 1.080275 4.572957 2.639162 0.000000 11 C 3.673687 2.705524 5.301104 4.655028 2.942597 12 H 2.130391 4.921531 4.305353 5.012489 4.655555 13 H 1.088499 6.000939 2.457674 4.305695 5.303295 14 H 4.043138 3.727777 5.932831 5.610563 4.022767 15 S 5.480617 3.439813 5.932638 4.525085 3.386115 16 O 6.438490 3.451610 6.603931 4.751028 3.481530 17 O 5.332491 3.646782 6.279970 5.235868 3.812120 18 H 4.600474 2.095181 5.999889 4.921997 2.704564 19 H 4.880050 1.797365 4.768948 2.443652 1.080263 11 12 13 14 15 11 C 0.000000 12 H 2.637406 0.000000 13 H 4.572051 2.494344 0.000000 14 H 1.080482 2.438325 4.764366 0.000000 15 S 4.082261 5.630318 6.396742 4.805676 0.000000 16 O 4.917328 6.736424 7.416396 5.753628 1.407866 17 O 3.400003 4.967493 6.189890 3.870361 1.407252 18 H 1.080698 3.718082 5.560466 1.799497 3.813244 19 H 4.022292 5.612630 5.937893 5.102571 3.692805 16 17 18 19 16 O 0.000000 17 O 2.619599 0.000000 18 H 4.418189 3.199331 0.000000 19 H 3.429244 4.438840 3.725444 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5629834 0.5557798 0.5090354 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5090956383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000416 -0.000018 0.000343 Rot= 1.000000 0.000064 -0.000054 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) = -0.132034645566E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-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=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.79D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.37D-07 Max=9.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=1.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.00D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.84D-09 Max=9.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017309 -0.000030322 -0.000011756 2 6 0.000008070 -0.000002393 0.000032891 3 6 0.000061308 -0.000005814 0.000095356 4 6 0.000080723 -0.000003083 0.000044908 5 6 0.000074206 -0.000033751 0.000017226 6 6 0.000022318 -0.000039438 -0.000006994 7 1 0.000020698 0.000000388 0.000014961 8 1 -0.000008455 0.000000236 -0.000001724 9 1 -0.000001826 0.000002145 0.000002907 10 6 0.000148947 0.000030734 0.000157745 11 6 0.000091249 0.000015617 0.000025830 12 1 0.000008368 -0.000004901 0.000001931 13 1 0.000000087 -0.000005154 -0.000001660 14 1 0.000008010 0.000000162 0.000000043 15 16 -0.000371347 0.000092523 -0.000227118 16 8 0.000213615 -0.000067153 -0.000161346 17 8 -0.000359992 0.000043588 -0.000002712 18 1 0.000008835 0.000003013 0.000002903 19 1 0.000012495 0.000003600 0.000016610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371347 RMS 0.000093417 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 27 Maximum DWI gradient std dev = 0.041206406 at pt 286 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 11.57912 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.720725 -1.205382 -0.547221 2 6 0 1.625230 -1.546916 0.158012 3 6 0 0.821277 -0.550578 0.887264 4 6 0 1.223712 0.874578 0.751747 5 6 0 2.451639 1.156888 -0.011589 6 6 0 3.153885 0.184814 -0.624579 7 1 0 -0.836075 -0.267945 2.215023 8 1 0 3.318840 -1.944864 -1.077635 9 1 0 1.293399 -2.582672 0.229462 10 6 0 -0.221880 -0.943364 1.637472 11 6 0 0.512460 1.883931 1.281032 12 1 0 2.761092 2.201325 -0.060658 13 1 0 4.058547 0.396075 -1.191845 14 1 0 0.790610 2.923249 1.181778 15 16 0 -2.321984 -0.095791 -0.915809 16 8 0 -3.155540 -1.020020 -0.257921 17 8 0 -2.080083 1.289625 -0.868635 18 1 0 -0.404654 1.748086 1.836316 19 1 0 -0.526192 -1.974471 1.743259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346888 0.000000 3 C 2.468687 1.473377 0.000000 4 C 2.873082 2.525346 1.487074 0.000000 5 C 2.437135 2.832362 2.526154 1.473154 0.000000 6 C 1.458169 2.438877 2.875331 2.468930 1.346787 7 H 4.599957 3.453271 2.142344 2.772951 4.218650 8 H 1.088997 2.133893 3.470257 3.960486 3.392544 9 H 2.130123 1.089958 2.187467 3.497173 3.922236 10 C 3.674297 2.442313 1.343603 2.485791 3.778645 11 C 4.214594 3.777584 2.485408 1.343434 2.441286 12 H 3.441516 3.922666 3.497771 2.187189 1.090421 13 H 2.184027 3.393871 3.962166 3.470274 2.134009 14 H 4.874462 4.661230 3.486424 2.137652 2.702438 15 S 5.176481 4.340432 3.652122 4.036622 5.017399 16 O 5.886302 4.827669 4.164961 4.877170 6.019972 17 O 5.419974 4.778003 3.858421 3.703102 4.613962 18 H 4.916525 4.218314 2.772627 2.142634 3.452923 19 H 4.047254 2.706368 2.139129 3.487455 4.663944 6 7 8 9 10 6 C 0.000000 7 H 4.918141 0.000000 8 H 2.183574 5.560303 0.000000 9 H 3.442350 3.719552 2.493534 0.000000 10 C 4.217279 1.080274 4.572910 2.639298 0.000000 11 C 3.673619 2.705819 5.300825 4.654697 2.942770 12 H 2.130402 4.920937 4.305370 5.012477 4.655194 13 H 1.088501 6.000416 2.457683 4.305705 5.302941 14 H 4.043145 3.727924 5.932572 5.610247 4.022871 15 S 5.490783 3.469823 5.938363 4.535109 3.412925 16 O 6.433888 3.472893 6.591272 4.740516 3.493531 17 O 5.354866 3.671855 6.297139 5.251750 3.836629 18 H 4.600329 2.096169 5.999449 4.921466 2.704967 19 H 4.879768 1.797448 4.768919 2.443850 1.080268 11 12 13 14 15 11 C 0.000000 12 H 2.637653 0.000000 13 H 4.572042 2.494375 0.000000 14 H 1.080464 2.438773 4.764463 0.000000 15 S 4.096276 5.643198 6.405412 4.816920 0.000000 16 O 4.924990 6.739622 7.410843 5.761442 1.407776 17 O 3.419874 4.992093 6.211737 3.887647 1.407167 18 H 1.080690 3.718317 5.560383 1.799468 3.827561 19 H 4.022402 5.612274 5.937521 5.102636 3.718192 16 17 18 19 16 O 0.000000 17 O 2.619931 0.000000 18 H 4.428952 3.214655 0.000000 19 H 3.439357 4.459920 3.725702 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5556987 0.5534392 0.5072839 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2556404817 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000409 -0.000023 0.000332 Rot= 1.000000 0.000070 -0.000052 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) = -0.132457842502E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.25D-07 Max=9.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.88D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.97D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.71D-09 Max=9.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015974 -0.000029933 -0.000008685 2 6 0.000007488 -0.000003133 0.000032155 3 6 0.000055530 -0.000006159 0.000089293 4 6 0.000073702 -0.000003312 0.000039578 5 6 0.000068744 -0.000032681 0.000014791 6 6 0.000021158 -0.000038655 -0.000005707 7 1 0.000019582 0.000000280 0.000013520 8 1 -0.000007866 0.000000099 -0.000001239 9 1 -0.000001692 0.000001998 0.000002911 10 6 0.000139846 0.000029500 0.000145329 11 6 0.000082388 0.000014290 0.000018233 12 1 0.000007728 -0.000004722 0.000001620 13 1 0.000000124 -0.000005032 -0.000001393 14 1 0.000007162 -0.000000039 -0.000000577 15 16 -0.000343131 0.000092189 -0.000198837 16 8 0.000213262 -0.000054730 -0.000163813 17 8 -0.000347876 0.000033621 0.000005266 18 1 0.000007979 0.000002840 0.000002110 19 1 0.000011846 0.000003577 0.000015442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347876 RMS 0.000088042 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.044765959 at pt 286 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 11.84839 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.719828 -1.207796 -0.548038 2 6 0 1.625877 -1.547641 0.160390 3 6 0 0.826607 -0.550256 0.893364 4 6 0 1.229396 0.874497 0.754682 5 6 0 2.456794 1.154718 -0.010307 6 6 0 3.155835 0.181541 -0.625204 7 1 0 -0.823053 -0.265333 2.230057 8 1 0 3.314605 -1.948004 -1.081152 9 1 0 1.291950 -2.582726 0.231896 10 6 0 -0.212382 -0.941745 1.649943 11 6 0 0.518742 1.885138 1.282263 12 1 0 2.768435 2.198500 -0.059107 13 1 0 4.059971 0.391221 -1.193900 14 1 0 0.797261 2.924143 1.180977 15 16 0 -2.329943 -0.091861 -0.923205 16 8 0 -3.147658 -1.029117 -0.264046 17 8 0 -2.099716 1.295182 -0.868289 18 1 0 -0.398128 1.750695 1.838275 19 1 0 -0.517094 -1.972525 1.757823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468661 1.473384 0.000000 4 C 2.873049 2.525298 1.487074 0.000000 5 C 2.437174 2.832367 2.526077 1.473173 0.000000 6 C 1.458189 2.438852 2.875218 2.468895 1.346785 7 H 4.599789 3.453273 2.142268 2.772813 4.218195 8 H 1.088980 2.133898 3.470237 3.960416 3.392556 9 H 2.130156 1.089965 2.187469 3.497086 3.922246 10 C 3.674202 2.442350 1.343568 2.485750 3.778371 11 C 4.214382 3.777342 2.485390 1.343416 2.441371 12 H 3.441551 3.922651 3.497650 2.187208 1.090405 13 H 2.184027 3.393833 3.962031 3.470256 2.134009 14 H 4.874288 4.661014 3.486406 2.137644 2.702605 15 S 5.185196 4.352239 3.670676 4.051919 5.029930 16 O 5.877072 4.820337 4.166976 4.880589 6.020249 17 O 5.440171 4.797902 3.882323 3.727465 4.638712 18 H 4.916179 4.217928 2.772582 2.142599 3.452973 19 H 4.047155 2.706407 2.139082 3.487413 4.663683 6 7 8 9 10 6 C 0.000000 7 H 4.917700 0.000000 8 H 2.183589 5.560189 0.000000 9 H 3.442363 3.719705 2.493612 0.000000 10 C 4.216984 1.080271 4.572863 2.639449 0.000000 11 C 3.673545 2.706151 5.300524 4.654345 2.942957 12 H 2.130415 4.920319 4.305389 5.012467 4.654811 13 H 1.088504 5.999872 2.457694 4.305717 5.302569 14 H 4.043146 3.728102 5.932291 5.609910 4.022984 15 S 5.500665 3.499124 5.944000 4.544973 3.439107 16 O 6.428853 3.493953 6.578211 4.729670 3.505258 17 O 5.377742 3.696596 6.314938 5.268014 3.861006 18 H 4.600177 2.097242 5.998985 4.920911 2.705404 19 H 4.879470 1.797533 4.768888 2.444062 1.080275 11 12 13 14 15 11 C 0.000000 12 H 2.637914 0.000000 13 H 4.572031 2.494409 0.000000 14 H 1.080446 2.439241 4.764558 0.000000 15 S 4.109455 5.655606 6.413864 4.827346 0.000000 16 O 4.932184 6.742379 7.404857 5.768774 1.407692 17 O 3.439366 5.016937 6.234173 3.904546 1.407092 18 H 1.080683 3.718563 5.560297 1.799437 3.840924 19 H 4.022521 5.611897 5.937127 5.102709 3.743158 16 17 18 19 16 O 0.000000 17 O 2.620240 0.000000 18 H 4.439261 3.229301 0.000000 19 H 3.449325 4.480967 3.725989 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5486843 0.5511771 0.5055567 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0091492102 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Xylylene-SO2_Opt_Freq_TS_2_IRC.chk" B after Tr= 0.000400 -0.000027 0.000320 Rot= 1.000000 0.000075 -0.000051 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) = -0.132855522338E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.77D-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=1.09D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.69D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.13D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.14D-07 Max=9.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.86D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.93D-08 Max=5.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.58D-09 Max=9.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014646 -0.000029521 -0.000005761 2 6 0.000006672 -0.000003718 0.000031192 3 6 0.000049893 -0.000006033 0.000082862 4 6 0.000067109 -0.000003241 0.000034494 5 6 0.000063720 -0.000031590 0.000012547 6 6 0.000020208 -0.000037974 -0.000004372 7 1 0.000018354 0.000000245 0.000012084 8 1 -0.000007267 -0.000000060 -0.000000784 9 1 -0.000001591 0.000001887 0.000002883 10 6 0.000129922 0.000028686 0.000132670 11 6 0.000074521 0.000013243 0.000011428 12 1 0.000007143 -0.000004561 0.000001337 13 1 0.000000181 -0.000004933 -0.000001119 14 1 0.000006437 -0.000000217 -0.000001098 15 16 -0.000315167 0.000092012 -0.000170923 16 8 0.000212404 -0.000042609 -0.000166044 17 8 -0.000336206 0.000022082 0.000012988 18 1 0.000007227 0.000002703 0.000001394 19 1 0.000011086 0.000003599 0.000014220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336206 RMS 0.000082907 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.048836980 at pt 381 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 12.11767 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001430 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.003728 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00956 -12.11767 2 -0.00952 -11.84839 3 -0.00948 -11.57912 4 -0.00943 -11.30983 5 -0.00938 -11.04055 6 -0.00933 -10.77127 7 -0.00928 -10.50198 8 -0.00922 -10.23270 9 -0.00917 -9.96342 10 -0.00910 -9.69414 11 -0.00904 -9.42487 12 -0.00897 -9.15559 13 -0.00890 -8.88631 14 -0.00882 -8.61703 15 -0.00874 -8.34774 16 -0.00865 -8.07845 17 -0.00856 -7.80916 18 -0.00846 -7.53986 19 -0.00835 -7.27056 20 -0.00823 -7.00126 21 -0.00811 -6.73196 22 -0.00798 -6.46265 23 -0.00784 -6.19335 24 -0.00768 -5.92405 25 -0.00752 -5.65475 26 -0.00734 -5.38545 27 -0.00716 -5.11615 28 -0.00695 -4.84685 29 -0.00673 -4.57756 30 -0.00649 -4.30826 31 -0.00623 -4.03897 32 -0.00595 -3.76968 33 -0.00564 -3.50039 34 -0.00531 -3.23110 35 -0.00494 -2.96182 36 -0.00454 -2.69254 37 -0.00411 -2.42326 38 -0.00365 -2.15399 39 -0.00315 -1.88472 40 -0.00262 -1.61545 41 -0.00207 -1.34618 42 -0.00151 -1.07692 43 -0.00098 -0.80767 44 -0.00050 -0.53842 45 -0.00014 -0.26922 46 0.00000 0.00000 47 -0.00020 0.26922 48 -0.00092 0.53839 49 -0.00239 0.80761 50 -0.00480 1.07685 51 -0.00831 1.34612 52 -0.01289 1.61539 53 -0.01838 1.88467 54 -0.02450 2.15396 55 -0.03094 2.42323 56 -0.03738 2.69250 57 -0.04350 2.96174 58 -0.04902 3.23090 59 -0.05370 3.49985 60 -0.05744 3.76834 61 -0.06032 4.03644 62 -0.06255 4.30464 63 -0.06427 4.57289 64 -0.06564 4.84117 65 -0.06675 5.10976 66 -0.06768 5.37860 67 -0.06846 5.64755 68 -0.06912 5.91649 69 -0.06967 6.18538 70 -0.07015 6.45422 71 -0.07056 6.72309 72 -0.07093 6.99203 73 -0.07126 7.26107 74 -0.07156 7.53018 75 -0.07184 7.79935 76 -0.07210 8.06855 77 -0.07234 8.33777 78 -0.07257 8.60700 79 -0.07278 8.87624 80 -0.07299 9.14549 81 -0.07318 9.41475 82 -0.07336 9.68401 83 -0.07353 9.95329 84 -0.07370 10.22257 85 -0.07385 10.49186 86 -0.07400 10.76115 87 -0.07414 11.03045 88 -0.07427 11.29975 89 -0.07439 11.56905 90 -0.07450 11.83835 91 -0.07460 12.10765 92 -0.07470 12.37695 93 -0.07479 12.64625 94 -0.07487 12.91555 95 -0.07494 13.18486 96 -0.07500 13.45416 97 -0.07506 13.72346 98 -0.07510 13.99276 99 -0.07514 14.26207 -------------------------------------------------------------------------- Total number of points: 98 Total number of gradient calculations: 99 Total number of Hessian calculations: 99 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.719828 -1.207796 -0.548038 2 6 0 1.625877 -1.547641 0.160390 3 6 0 0.826607 -0.550256 0.893364 4 6 0 1.229396 0.874497 0.754682 5 6 0 2.456794 1.154718 -0.010307 6 6 0 3.155835 0.181541 -0.625204 7 1 0 -0.823053 -0.265333 2.230057 8 1 0 3.314605 -1.948004 -1.081152 9 1 0 1.291950 -2.582726 0.231896 10 6 0 -0.212382 -0.941745 1.649943 11 6 0 0.518742 1.885138 1.282263 12 1 0 2.768435 2.198500 -0.059107 13 1 0 4.059971 0.391221 -1.193900 14 1 0 0.797261 2.924143 1.180977 15 16 0 -2.329943 -0.091861 -0.923205 16 8 0 -3.147658 -1.029117 -0.264046 17 8 0 -2.099716 1.295182 -0.868289 18 1 0 -0.398128 1.750695 1.838275 19 1 0 -0.517094 -1.972525 1.757823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468661 1.473384 0.000000 4 C 2.873049 2.525298 1.487074 0.000000 5 C 2.437174 2.832367 2.526077 1.473173 0.000000 6 C 1.458189 2.438852 2.875218 2.468895 1.346785 7 H 4.599789 3.453273 2.142268 2.772813 4.218195 8 H 1.088980 2.133898 3.470237 3.960416 3.392556 9 H 2.130156 1.089965 2.187469 3.497086 3.922246 10 C 3.674202 2.442350 1.343568 2.485750 3.778371 11 C 4.214382 3.777342 2.485390 1.343416 2.441371 12 H 3.441551 3.922651 3.497650 2.187208 1.090405 13 H 2.184027 3.393833 3.962031 3.470256 2.134009 14 H 4.874288 4.661014 3.486406 2.137644 2.702605 15 S 5.185196 4.352239 3.670676 4.051919 5.029930 16 O 5.877072 4.820337 4.166976 4.880589 6.020249 17 O 5.440171 4.797902 3.882323 3.727465 4.638712 18 H 4.916179 4.217928 2.772582 2.142599 3.452973 19 H 4.047155 2.706407 2.139082 3.487413 4.663683 6 7 8 9 10 6 C 0.000000 7 H 4.917700 0.000000 8 H 2.183589 5.560189 0.000000 9 H 3.442363 3.719705 2.493612 0.000000 10 C 4.216984 1.080271 4.572863 2.639449 0.000000 11 C 3.673545 2.706151 5.300524 4.654345 2.942957 12 H 2.130415 4.920319 4.305389 5.012467 4.654811 13 H 1.088504 5.999872 2.457694 4.305717 5.302569 14 H 4.043146 3.728102 5.932291 5.609910 4.022984 15 S 5.500665 3.499124 5.944000 4.544973 3.439107 16 O 6.428853 3.493953 6.578211 4.729670 3.505258 17 O 5.377742 3.696596 6.314938 5.268014 3.861006 18 H 4.600177 2.097242 5.998985 4.920911 2.705404 19 H 4.879470 1.797533 4.768888 2.444062 1.080275 11 12 13 14 15 11 C 0.000000 12 H 2.637914 0.000000 13 H 4.572031 2.494409 0.000000 14 H 1.080446 2.439241 4.764558 0.000000 15 S 4.109455 5.655606 6.413864 4.827346 0.000000 16 O 4.932184 6.742379 7.404857 5.768774 1.407692 17 O 3.439366 5.016937 6.234173 3.904546 1.407092 18 H 1.080683 3.718563 5.560297 1.799437 3.840924 19 H 4.022521 5.611897 5.937127 5.102709 3.743158 16 17 18 19 16 O 0.000000 17 O 2.620240 0.000000 18 H 4.439261 3.229301 0.000000 19 H 3.449325 4.480967 3.725989 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5486843 0.5511771 0.5055567 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.19131 -1.12092 -1.08957 -1.01228 -0.98985 Alpha occ. eigenvalues -- -0.90255 -0.83559 -0.76689 -0.73916 -0.71935 Alpha occ. eigenvalues -- -0.62839 -0.60466 -0.59211 -0.56276 -0.54715 Alpha occ. eigenvalues -- -0.54387 -0.52774 -0.52335 -0.50564 -0.49248 Alpha occ. eigenvalues -- -0.48608 -0.44812 -0.44340 -0.44264 -0.42635 Alpha occ. eigenvalues -- -0.39981 -0.39784 -0.35525 -0.31869 Alpha virt. eigenvalues -- -0.02806 -0.01692 0.01392 0.03814 0.03923 Alpha virt. eigenvalues -- 0.09440 0.10841 0.14048 0.14331 0.15450 Alpha virt. eigenvalues -- 0.16785 0.18932 0.19696 0.19876 0.21170 Alpha virt. eigenvalues -- 0.21517 0.21827 0.21963 0.22288 0.22429 Alpha virt. eigenvalues -- 0.22799 0.22913 0.24063 0.30077 0.30885 Alpha virt. eigenvalues -- 0.31228 0.32335 0.35021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.123516 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.188133 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.930890 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.968034 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.149573 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155891 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.838013 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854834 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847520 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.389935 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.330069 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849363 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.851858 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.842796 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.854293 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.576602 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.570556 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840998 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.837127 Mulliken charges: 1 1 C -0.123516 2 C -0.188133 3 C 0.069110 4 C 0.031966 5 C -0.149573 6 C -0.155891 7 H 0.161987 8 H 0.145166 9 H 0.152480 10 C -0.389935 11 C -0.330069 12 H 0.150637 13 H 0.148142 14 H 0.157204 15 S 1.145707 16 O -0.576602 17 O -0.570556 18 H 0.159002 19 H 0.162873 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021650 2 C -0.035652 3 C 0.069110 4 C 0.031966 5 C 0.001064 6 C -0.007749 10 C -0.065075 11 C -0.013863 15 S 1.145707 16 O -0.576602 17 O -0.570556 APT charges: 1 1 C -0.123516 2 C -0.188133 3 C 0.069110 4 C 0.031966 5 C -0.149573 6 C -0.155891 7 H 0.161987 8 H 0.145166 9 H 0.152480 10 C -0.389935 11 C -0.330069 12 H 0.150637 13 H 0.148142 14 H 0.157204 15 S 1.145707 16 O -0.576602 17 O -0.570556 18 H 0.159002 19 H 0.162873 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.021650 2 C -0.035652 3 C 0.069110 4 C 0.031966 5 C 0.001064 6 C -0.007749 10 C -0.065075 11 C -0.013863 15 S 1.145707 16 O -0.576602 17 O -0.570556 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1787 Y= 0.1586 Z= -1.4935 Tot= 1.9092 N-N= 3.220091492102D+02 E-N=-5.727542922033D+02 KE=-3.406294760681D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 74.258 13.843 114.518 -39.664 -1.435 43.584 This type of calculation cannot be archived. FLOATING POINT NUMBERS ARE LIKE SANDPILES: EVERY TIME THAT YOU MOVE ONE, YOU LOSE A LITTLE SAND AND YOU PICK UP A LITTLE DIRT. Job cpu time: 0 days 0 hours 4 minutes 53.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 11:51:59 2018.