Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 17560. 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 16-Oct-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.71875 -1.13953 -0.45112 C 1.56563 -1.55528 0.12463 C 0.58463 -0.60644 0.64633 C 0.88536 0.81545 0.5138 C 2.13037 1.19741 -0.14337 C 3.01054 0.27166 -0.5929 H -1.2472 -0.46891 1.78913 H 3.45786 -1.84886 -0.82397 H 1.33706 -2.61444 0.23609 C -0.63161 -1.04443 1.1056 C -0.04294 1.76566 0.85108 H 2.32776 2.26492 -0.248 H 3.94752 0.55307 -1.0682 H 0.0665 2.80515 0.5646 S -1.98394 -0.16858 -0.60379 O -1.45927 1.18649 -0.55398 O -3.25498 -0.65121 -0.16751 H -0.86729 1.59264 1.53326 H -0.88962 -2.09564 1.1254 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718747 -1.139530 -0.451115 2 6 0 1.565626 -1.555281 0.124626 3 6 0 0.584630 -0.606442 0.646332 4 6 0 0.885360 0.815452 0.513803 5 6 0 2.130374 1.197407 -0.143373 6 6 0 3.010544 0.271658 -0.592904 7 1 0 -1.247200 -0.468908 1.789129 8 1 0 3.457856 -1.848861 -0.823969 9 1 0 1.337057 -2.614436 0.236090 10 6 0 -0.631610 -1.044426 1.105595 11 6 0 -0.042935 1.765664 0.851077 12 1 0 2.327758 2.264921 -0.247997 13 1 0 3.947520 0.553067 -1.068204 14 1 0 0.066496 2.805151 0.564595 15 16 0 -1.983937 -0.168575 -0.603789 16 8 0 -1.459269 1.186487 -0.553978 17 8 0 -3.254982 -0.651206 -0.167513 18 1 0 -0.867292 1.592644 1.533258 19 1 0 -0.889619 -2.095639 1.125402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354258 0.000000 3 C 2.458257 1.461104 0.000000 4 C 2.848566 2.496917 1.459378 0.000000 5 C 2.429437 2.822774 2.503364 1.458708 0.000000 6 C 1.447999 2.437282 2.862136 2.457014 1.354174 7 H 4.604038 3.444237 2.163447 2.797114 4.233105 8 H 1.090162 2.136950 3.458442 3.937757 3.391927 9 H 2.134635 1.089255 2.183228 3.470632 3.911968 10 C 3.695576 2.459902 1.371857 2.471955 3.770185 11 C 4.214587 3.760834 2.462244 1.370543 2.456648 12 H 3.432844 3.913264 3.476067 2.182158 1.090639 13 H 2.180726 3.397263 3.948813 3.456648 2.138342 14 H 4.860721 4.631882 3.451682 2.152213 2.710286 15 S 4.804300 3.879812 2.889994 3.232675 4.359523 16 O 4.782965 4.138573 2.972013 2.602904 3.613067 17 O 6.000361 4.913345 3.925171 4.444964 5.693857 18 H 4.925666 4.220517 2.780413 2.171429 3.457355 19 H 4.052142 2.705876 2.149564 3.463965 4.644814 6 7 8 9 10 6 C 0.000000 7 H 4.934663 0.000000 8 H 2.179468 5.556087 0.000000 9 H 3.437634 3.700487 2.491509 0.000000 10 C 4.228742 1.085076 4.592828 2.663948 0.000000 11 C 3.693355 2.706198 5.303405 4.633343 2.882347 12 H 2.135007 4.940043 4.304889 5.002395 4.641320 13 H 1.087670 6.016137 2.463469 4.306829 5.314679 14 H 4.052877 3.734266 5.923619 5.576214 3.949592 15 S 5.013857 2.521713 5.699557 4.209113 2.349020 16 O 4.562637 2.876709 5.784838 4.784419 2.901064 17 O 6.347397 2.809425 6.850365 5.010388 2.942364 18 H 4.615537 2.111823 6.008942 4.923548 2.681899 19 H 4.875238 1.792945 4.770900 2.453184 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 1.083781 2.462815 4.774962 0.000000 15 S 3.102484 4.963789 5.993215 3.796372 0.000000 16 O 2.077409 3.949458 5.467999 2.489827 1.453943 17 O 4.146810 6.298989 7.357823 4.849186 1.427874 18 H 1.083915 3.719297 5.570524 1.811199 2.985927 19 H 3.962548 5.590369 5.935104 5.024580 2.810909 16 17 18 19 16 O 0.000000 17 O 2.598279 0.000000 18 H 2.207250 3.691686 0.000000 19 H 3.730572 3.058261 3.710832 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0113739 0.6908586 0.5919452 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3165809453 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372778318211E-02 A.U. after 21 cycles NFock= 20 Conv=0.68D-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 -- -1.16873 -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 -0.42761 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 0.21087 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 4.055096 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259802 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795477 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142571 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069768 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221148 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 0.821416 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 4.543475 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089121 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856679 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 4.801845 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.638809 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633190 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852408 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 0.823307 Mulliken charges: 1 1 C -0.055096 2 C -0.259802 3 C 0.204523 4 C -0.142571 5 C -0.069768 6 C -0.221148 7 H 0.178584 8 H 0.141272 9 H 0.160587 10 C -0.543475 11 C -0.089121 12 H 0.143321 13 H 0.154487 14 H 0.147765 15 S 1.198155 16 O -0.638809 17 O -0.633190 18 H 0.147592 19 H 0.176693 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086176 2 C -0.099215 3 C 0.204523 4 C -0.142571 5 C 0.073553 6 C -0.066661 10 C -0.188198 11 C 0.206236 15 S 1.198155 16 O -0.638809 17 O -0.633190 APT charges: 1 1 C -0.055096 2 C -0.259802 3 C 0.204523 4 C -0.142571 5 C -0.069768 6 C -0.221148 7 H 0.178584 8 H 0.141272 9 H 0.160587 10 C -0.543475 11 C -0.089121 12 H 0.143321 13 H 0.154487 14 H 0.147765 15 S 1.198155 16 O -0.638809 17 O -0.633190 18 H 0.147592 19 H 0.176693 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.086176 2 C -0.099215 3 C 0.204523 4 C -0.142571 5 C 0.073553 6 C -0.066661 10 C -0.188198 11 C 0.206236 15 S 1.198155 16 O -0.638809 17 O -0.633190 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8206 Y= 0.5584 Z= -0.3802 Tot= 2.9004 N-N= 3.373165809453D+02 E-N=-6.031499544895D+02 KE=-3.430472268783D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.269 14.941 106.598 -18.808 -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 0.000001911 0.000002056 -0.000000823 2 6 -0.000002860 0.000000331 0.000001608 3 6 0.000004184 0.000002282 -0.000003451 4 6 0.000008254 -0.000009253 0.000000473 5 6 -0.000003053 0.000001268 0.000002775 6 6 0.000000947 -0.000003367 -0.000000735 7 1 0.000000349 -0.000000792 -0.000000989 8 1 0.000000024 0.000000040 -0.000000074 9 1 0.000000082 0.000000324 -0.000000149 10 6 -0.000006206 0.000003935 -0.000001289 11 6 -0.000017471 0.000000663 -0.000014743 12 1 0.000000099 0.000000175 0.000000036 13 1 -0.000000089 0.000000011 0.000000005 14 1 0.000002492 0.000001483 0.000002939 15 16 0.000002312 -0.000011752 0.000004276 16 8 0.000008005 0.000012347 0.000006858 17 8 0.000000056 -0.000000377 0.000000767 18 1 0.000001322 -0.000000166 0.000003418 19 1 -0.000000358 0.000000791 -0.000000901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017471 RMS 0.000004735 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 2.766641 -1.137191 -0.432179 2 6 0 1.612238 -1.553235 0.144117 3 6 0 0.632349 -0.604048 0.661487 4 6 0 0.931629 0.813381 0.528728 5 6 0 2.175113 1.198093 -0.124476 6 6 0 3.057731 0.272238 -0.573667 7 1 0 -1.197607 -0.470814 1.810915 8 1 0 3.505223 -1.847513 -0.804350 9 1 0 1.384356 -2.612418 0.255843 10 6 0 -0.594651 -1.039284 1.109600 11 6 0 -0.011767 1.761252 0.853765 12 1 0 2.372620 2.265555 -0.228737 13 1 0 3.994813 0.555494 -1.047496 14 1 0 0.093424 2.798971 0.557714 15 16 0 -1.930268 -0.169359 -0.579489 16 8 0 -1.399296 1.190537 -0.523163 17 8 0 -3.206406 -0.647284 -0.148240 18 1 0 -0.818507 1.591681 1.558848 19 1 0 -0.849648 -2.091420 1.129959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355675 0.000000 3 C 2.456735 1.459044 0.000000 4 C 2.845231 2.492394 1.454750 0.000000 5 C 2.428608 2.821130 2.499114 1.456342 0.000000 6 C 1.446113 2.436599 2.859364 2.455285 1.355726 7 H 4.603345 3.441668 2.165103 2.797642 4.231575 8 H 1.090216 2.137658 3.456630 3.934570 3.392217 9 H 2.135504 1.089165 2.182570 3.466342 3.910234 10 C 3.699317 2.463059 1.376867 2.469678 3.768341 11 C 4.215943 3.758566 2.458963 1.376265 2.461006 12 H 3.431519 3.911568 3.472127 2.181517 1.090575 13 H 2.179956 3.397550 3.946052 3.454575 2.139207 14 H 4.859974 4.628127 3.446991 2.155457 2.713231 15 S 4.797848 3.871442 2.880274 3.222480 4.350990 16 O 4.773010 4.128303 2.958296 2.584943 3.596583 17 O 5.999827 4.911777 3.923464 4.440176 5.689177 18 H 4.925872 4.219062 2.780551 2.174827 3.456914 19 H 4.053193 2.705995 2.151292 3.460100 4.641518 6 7 8 9 10 6 C 0.000000 7 H 4.934193 0.000000 8 H 2.178717 5.554414 0.000000 9 H 3.436497 3.697465 2.491418 0.000000 10 C 4.230056 1.085613 4.596238 2.668355 0.000000 11 C 3.698181 2.702678 5.304879 4.629866 2.871969 12 H 2.135806 4.939070 4.304817 5.000610 4.638728 13 H 1.087599 6.015401 2.464399 4.306837 5.315972 14 H 4.056047 3.732126 5.923293 5.571423 3.938302 15 S 5.007512 2.518273 5.693094 4.201553 2.322427 16 O 4.550925 2.872053 5.776082 4.776823 2.878450 17 O 6.345544 2.811531 6.849598 5.010004 2.925251 18 H 4.616684 2.112142 6.008943 4.921877 2.678416 19 H 4.874098 1.791966 4.771367 2.454850 1.082788 11 12 13 14 15 11 C 0.000000 12 H 2.666727 0.000000 13 H 4.595795 2.495233 0.000000 14 H 1.084238 2.469366 4.778151 0.000000 15 S 3.076056 4.956478 5.987572 3.768228 0.000000 16 O 2.036390 3.933154 5.456612 2.446134 1.460966 17 O 4.124413 6.294175 7.356147 4.823269 1.429307 18 H 1.084769 3.719254 5.570885 1.814231 2.984922 19 H 3.952393 5.586797 5.934330 5.013260 2.790031 16 17 18 19 16 O 0.000000 17 O 2.604573 0.000000 18 H 2.198409 3.691771 0.000000 19 H 3.715666 3.045264 3.708120 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0253752 0.6935004 0.5933542 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6698809158 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.chk" B after Tr= 0.089558 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.392562489378E-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=9.31D-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 0.000162043 0.000283361 0.000021858 2 6 -0.000269789 0.000151109 0.000261823 3 6 0.000450919 0.000343494 -0.000531594 4 6 0.000246244 -0.000761252 -0.000500572 5 6 -0.000484698 -0.000000924 0.000214680 6 6 0.000016210 -0.000256596 0.000087198 7 1 0.000117571 -0.000117350 0.000042202 8 1 -0.000005210 0.000003347 0.000008708 9 1 -0.000003837 0.000009270 0.000009920 10 6 -0.001708164 0.000537391 -0.001638906 11 6 -0.002626613 -0.000547071 -0.001930767 12 1 -0.000025625 -0.000005506 0.000006025 13 1 -0.000005958 0.000011887 0.000018348 14 1 -0.000151405 -0.000073391 -0.000171236 15 16 0.001718678 -0.001086939 0.001862681 16 8 0.002299818 0.001053233 0.002086242 17 8 0.000128499 0.000377922 0.000184246 18 1 0.000188331 0.000057446 0.000056718 19 1 -0.000047014 0.000020568 -0.000087573 ------------------------------------------------------------------- Cartesian Forces: Max 0.002626613 RMS 0.000812504 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 = 0.000003643 at pt 43 Maximum DWI gradient std dev = 0.070579801 at pt 42 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 0.26923 # 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 2.767227 -1.135768 -0.431783 2 6 0 1.611178 -1.552108 0.145566 3 6 0 0.633486 -0.602340 0.658323 4 6 0 0.931319 0.809606 0.525530 5 6 0 2.172454 1.197609 -0.123298 6 6 0 3.057597 0.271244 -0.572868 7 1 0 -1.193217 -0.474774 1.817413 8 1 0 3.504731 -1.847473 -0.803615 9 1 0 1.383899 -2.611335 0.257008 10 6 0 -0.605556 -1.034729 1.096089 11 6 0 -0.029206 1.755595 0.838084 12 1 0 2.370304 2.264916 -0.227632 13 1 0 3.994390 0.556717 -1.045774 14 1 0 0.075507 2.792150 0.535991 15 16 0 -1.924843 -0.171660 -0.573980 16 8 0 -1.386408 1.195068 -0.510729 17 8 0 -3.205818 -0.645230 -0.147161 18 1 0 -0.814880 1.591027 1.568682 19 1 0 -0.855475 -2.088256 1.119218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357616 0.000000 3 C 2.454735 1.456317 0.000000 4 C 2.841035 2.486820 1.449113 0.000000 5 C 2.427666 2.819266 2.493826 1.453251 0.000000 6 C 1.443573 2.435752 2.855747 2.453032 1.357845 7 H 4.602272 3.438074 2.167166 2.798615 4.229771 8 H 1.090274 2.138628 3.454224 3.930540 3.392686 9 H 2.136663 1.089053 2.181796 3.461180 3.908261 10 C 3.704087 2.466796 1.383411 2.467609 3.766639 11 C 4.218124 3.756506 2.455877 1.383905 2.466355 12 H 3.429850 3.909632 3.467363 2.180793 1.090493 13 H 2.178857 3.397961 3.942466 3.451862 2.140364 14 H 4.859061 4.624207 3.442218 2.159399 2.715586 15 S 4.792206 3.863525 2.872125 3.213949 4.343483 16 O 4.763581 4.118643 2.945731 2.567932 3.579889 17 O 5.999909 4.910353 3.923124 4.436775 5.685282 18 H 4.926333 4.217857 2.781614 2.178991 3.455682 19 H 4.054233 2.705518 2.153457 3.455822 4.637791 6 7 8 9 10 6 C 0.000000 7 H 4.933498 0.000000 8 H 2.177645 5.552009 0.000000 9 H 3.434999 3.693411 2.491251 0.000000 10 C 4.231982 1.085912 4.600422 2.673513 0.000000 11 C 3.704381 2.699731 5.307163 4.626509 2.860883 12 H 2.136887 4.938299 4.304698 4.998569 4.636339 13 H 1.087528 6.014406 2.465469 4.306792 5.317874 14 H 4.059235 3.731554 5.922856 5.566629 3.927156 15 S 5.002087 2.519110 5.686946 4.194082 2.296635 16 O 4.539437 2.871575 5.767675 4.769981 2.857199 17 O 6.344409 2.817653 6.848926 5.009433 2.908392 18 H 4.617807 2.114838 6.009170 4.920870 2.676146 19 H 4.872631 1.790216 4.771442 2.455975 1.083012 11 12 13 14 15 11 C 0.000000 12 H 2.674474 0.000000 13 H 4.601691 2.494986 0.000000 14 H 1.084745 2.475316 4.780877 0.000000 15 S 3.049864 4.950267 5.982511 3.744009 0.000000 16 O 1.993861 3.916325 5.444883 2.404888 1.470326 17 O 4.101894 6.290355 7.354943 4.800976 1.430853 18 H 1.085421 3.718370 5.570840 1.817123 2.988324 19 H 3.941693 5.582989 5.933319 5.002524 2.771968 16 17 18 19 16 O 0.000000 17 O 2.613261 0.000000 18 H 2.192573 3.696153 0.000000 19 H 3.703895 3.034823 3.706858 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0385334 0.6958877 0.5946071 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9865377521 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.464846679029E-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 0.000319127 0.000587730 0.000060978 2 6 -0.000515264 0.000379129 0.000576102 3 6 0.000805696 0.000664261 -0.001175382 4 6 0.000320754 -0.001532771 -0.001147559 5 6 -0.001006538 -0.000077277 0.000501624 6 6 0.000019806 -0.000515931 0.000223230 7 1 0.000219640 -0.000199893 0.000138624 8 1 -0.000016207 0.000003553 0.000015947 9 1 -0.000011942 0.000025606 0.000026097 10 6 -0.003900797 0.001436629 -0.004125485 11 6 -0.006173842 -0.001629525 -0.004927117 12 1 -0.000060150 -0.000016221 0.000024481 13 1 -0.000012200 0.000031008 0.000040192 14 1 -0.000426825 -0.000160727 -0.000504167 15 16 0.004327521 -0.002411118 0.004572378 16 8 0.005705992 0.002455501 0.005301389 17 8 0.000242183 0.000822715 0.000460372 18 1 0.000297935 0.000064502 0.000184725 19 1 -0.000134891 0.000072829 -0.000246430 ------------------------------------------------------------------- Cartesian Forces: Max 0.006173842 RMS 0.001974601 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 = 0.000005288 at pt 68 Maximum DWI gradient std dev = 0.038375625 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26917 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 2.768001 -1.134187 -0.431540 2 6 0 1.609989 -1.550936 0.147151 3 6 0 0.635270 -0.600514 0.655033 4 6 0 0.931653 0.805496 0.522286 5 6 0 2.169801 1.197172 -0.121860 6 6 0 3.057590 0.269928 -0.572164 7 1 0 -1.187444 -0.479561 1.825376 8 1 0 3.504106 -1.847519 -0.803181 9 1 0 1.383389 -2.610255 0.257930 10 6 0 -0.616686 -1.030137 1.083178 11 6 0 -0.047223 1.750106 0.822503 12 1 0 2.368169 2.264241 -0.226643 13 1 0 3.993881 0.557882 -1.044436 14 1 0 0.059550 2.786012 0.516678 15 16 0 -1.919844 -0.174303 -0.568817 16 8 0 -1.373294 1.200671 -0.498475 17 8 0 -3.205484 -0.643540 -0.146067 18 1 0 -0.809640 1.591534 1.579578 19 1 0 -0.860316 -2.085311 1.110131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359983 0.000000 3 C 2.452343 1.453039 0.000000 4 C 2.836252 2.480652 1.443028 0.000000 5 C 2.426722 2.817420 2.487976 1.449602 0.000000 6 C 1.440547 2.434853 2.851547 2.450360 1.360414 7 H 4.600842 3.433645 2.169474 2.799998 4.227796 8 H 1.090325 2.139806 3.451322 3.925921 3.393333 9 H 2.138059 1.088934 2.180924 3.455619 3.906301 10 C 3.709623 2.470924 1.391143 2.466070 3.765307 11 C 4.221049 3.754908 2.453418 1.393061 2.472398 12 H 3.427997 3.907702 3.462241 2.180003 1.090397 13 H 2.177504 3.398519 3.938318 3.448648 2.141753 14 H 4.858269 4.620555 3.437900 2.164033 2.717590 15 S 4.787078 3.855834 2.864974 3.206485 4.336578 16 O 4.754616 4.109520 2.934141 2.551646 3.563057 17 O 6.000396 4.908984 3.923646 4.434219 5.681769 18 H 4.926832 4.216820 2.783456 2.183535 3.453619 19 H 4.055375 2.704680 2.156041 3.451590 4.634016 6 7 8 9 10 6 C 0.000000 7 H 4.932570 0.000000 8 H 2.176310 5.548987 0.000000 9 H 3.433288 3.688621 2.491016 0.000000 10 C 4.234458 1.086165 4.605148 2.679200 0.000000 11 C 3.711588 2.697643 5.310150 4.623651 2.849911 12 H 2.138217 4.937774 4.304570 4.996531 4.634427 13 H 1.087474 6.013172 2.466584 4.306730 5.320327 14 H 4.062572 3.732513 5.922550 5.562301 3.916785 15 S 4.997220 2.522251 5.681005 4.186732 2.271511 16 O 4.528184 2.873674 5.759630 4.763886 2.837355 17 O 6.343665 2.825944 6.848354 5.008885 2.891776 18 H 4.618670 2.119573 6.009412 4.920484 2.675220 19 H 4.871063 1.788021 4.771319 2.456832 1.083270 11 12 13 14 15 11 C 0.000000 12 H 2.683125 0.000000 13 H 4.608403 2.494672 0.000000 14 H 1.085370 2.480824 4.783367 0.000000 15 S 3.024207 4.944759 5.977831 3.722870 0.000000 16 O 1.950724 3.899182 5.433031 2.365774 1.481289 17 O 4.079495 6.287073 7.354002 4.781371 1.432400 18 H 1.086088 3.716644 5.570252 1.819897 2.994384 19 H 3.931192 5.579308 5.932273 4.992807 2.755616 16 17 18 19 16 O 0.000000 17 O 2.623399 0.000000 18 H 2.188329 3.703171 0.000000 19 H 3.694379 3.025978 3.707039 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0508666 0.6981056 0.5957353 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2747424239 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611366813996E-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=4.97D-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 0.000592684 0.001040636 0.000069015 2 6 -0.000865803 0.000710546 0.001042625 3 6 0.001428544 0.001085795 -0.002074558 4 6 0.000582022 -0.002610228 -0.002018967 5 6 -0.001682259 -0.000182356 0.000984521 6 6 0.000063408 -0.000965641 0.000377448 7 1 0.000386019 -0.000324255 0.000334216 8 1 -0.000035837 0.000000389 0.000016044 9 1 -0.000025244 0.000049362 0.000039391 10 6 -0.006871074 0.002709572 -0.007326305 11 6 -0.011159553 -0.003108633 -0.009059506 12 1 -0.000103082 -0.000033027 0.000045151 13 1 -0.000024879 0.000056122 0.000055767 14 1 -0.000734080 -0.000278187 -0.000870189 15 16 0.007499408 -0.004564606 0.007902670 16 8 0.010470964 0.004933676 0.009619604 17 8 0.000234171 0.001239225 0.000862496 18 1 0.000466679 0.000104838 0.000415087 19 1 -0.000222089 0.000136772 -0.000414509 ------------------------------------------------------------------- Cartesian Forces: Max 0.011159553 RMS 0.003560838 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 = 0.016175670 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 0.80762 # 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 2.768951 -1.132482 -0.431423 2 6 0 1.608680 -1.549744 0.148854 3 6 0 0.637555 -0.598729 0.651627 4 6 0 0.932517 0.801231 0.518976 5 6 0 2.167159 1.196804 -0.120192 6 6 0 3.057692 0.268336 -0.571536 7 1 0 -1.180638 -0.484954 1.834187 8 1 0 3.503373 -1.847638 -0.802991 9 1 0 1.382866 -2.609218 0.258633 10 6 0 -0.627932 -1.025557 1.070875 11 6 0 -0.065694 1.744769 0.807023 12 1 0 2.366197 2.263561 -0.225762 13 1 0 3.993295 0.559007 -1.043445 14 1 0 0.045292 2.780512 0.499557 15 16 0 -1.915206 -0.177237 -0.563959 16 8 0 -1.360039 1.207187 -0.486366 17 8 0 -3.205346 -0.642134 -0.144955 18 1 0 -0.803085 1.593045 1.590871 19 1 0 -0.864477 -2.082555 1.102233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362740 0.000000 3 C 2.449641 1.449239 0.000000 4 C 2.831077 2.474121 1.436833 0.000000 5 C 2.425818 2.815637 2.481800 1.445459 0.000000 6 C 1.437113 2.433930 2.846927 2.447358 1.363383 7 H 4.599080 3.428472 2.171916 2.801692 4.225595 8 H 1.090360 2.141170 3.447985 3.920893 3.394158 9 H 2.139663 1.088819 2.179908 3.449892 3.904411 10 C 3.715797 2.475344 1.399789 2.465107 3.764314 11 C 4.224634 3.753736 2.451671 1.403446 2.479037 12 H 3.426020 3.905824 3.456980 2.179100 1.090289 13 H 2.175942 3.399235 3.933778 3.445024 2.143351 14 H 4.857629 4.617173 3.434118 2.169123 2.719290 15 S 4.782404 3.848331 2.858653 3.199949 4.330199 16 O 4.746118 4.100911 2.923482 2.536006 3.546169 17 O 6.001228 4.907640 3.924834 4.432383 5.678567 18 H 4.927232 4.215821 2.785946 2.188206 3.450666 19 H 4.056666 2.703576 2.158908 3.447550 4.630263 6 7 8 9 10 6 C 0.000000 7 H 4.931368 0.000000 8 H 2.174752 5.545410 0.000000 9 H 3.431404 3.683262 2.490702 0.000000 10 C 4.237392 1.086453 4.610300 2.685335 0.000000 11 C 3.719653 2.696263 5.313734 4.621283 2.839091 12 H 2.139778 4.937384 4.304453 4.994552 4.632965 13 H 1.087447 6.011672 2.467748 4.306669 5.323244 14 H 4.066058 3.734623 5.922392 5.558447 3.907146 15 S 4.992825 2.526932 5.675242 4.179530 2.247088 16 O 4.517194 2.877585 5.751954 4.758519 2.818888 17 O 6.343231 2.835693 6.847858 5.008393 2.875469 18 H 4.619141 2.125989 6.009530 4.920595 2.675472 19 H 4.869456 1.785509 4.771077 2.457557 1.083596 11 12 13 14 15 11 C 0.000000 12 H 2.692560 0.000000 13 H 4.615805 2.494305 0.000000 14 H 1.086101 2.485946 4.785673 0.000000 15 S 2.999065 4.939866 5.973470 3.704442 0.000000 16 O 1.907139 3.881839 5.421131 2.328593 1.493607 17 O 4.057214 6.284241 7.353262 4.764089 1.433930 18 H 1.086823 3.714041 5.569032 1.822303 3.002333 19 H 3.920919 5.575800 5.931250 4.984005 2.740523 16 17 18 19 16 O 0.000000 17 O 2.634713 0.000000 18 H 2.184948 3.712139 0.000000 19 H 3.686683 3.018271 3.708445 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0624131 0.7001753 0.5967485 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5391363913 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.chk" B after Tr= -0.000093 -0.000061 -0.000018 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.853434126100E-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=6.78D-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=8.88D-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 0.000997830 0.001635554 0.000042638 2 6 -0.001326199 0.001104073 0.001655748 3 6 0.002312465 0.001482616 -0.003220056 4 6 0.001056533 -0.003869106 -0.003125663 5 6 -0.002482395 -0.000270185 0.001659675 6 6 0.000152485 -0.001617096 0.000547787 7 1 0.000616386 -0.000494231 0.000602809 8 1 -0.000063503 -0.000006506 0.000008664 9 1 -0.000040441 0.000075587 0.000046734 10 6 -0.010476303 0.004229979 -0.010974092 11 6 -0.017385658 -0.004873869 -0.014094990 12 1 -0.000150486 -0.000053116 0.000064023 13 1 -0.000044329 0.000086362 0.000062547 14 1 -0.001039086 -0.000401615 -0.001225275 15 16 0.011000209 -0.007605722 0.011633483 16 8 0.016365824 0.008559919 0.014817992 17 8 0.000104601 0.001618228 0.001373029 18 1 0.000709503 0.000195006 0.000708613 19 1 -0.000307435 0.000204122 -0.000583666 ------------------------------------------------------------------- Cartesian Forces: Max 0.017385658 RMS 0.005497284 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 = 0.000003975 at pt 69 Maximum DWI gradient std dev = 0.008358703 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 1.07687 # 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 2.770047 -1.130700 -0.431389 2 6 0 1.607282 -1.548562 0.150649 3 6 0 0.640108 -0.597152 0.648125 4 6 0 0.933711 0.797049 0.515579 5 6 0 2.164544 1.196513 -0.118345 6 6 0 3.057873 0.266542 -0.570950 7 1 0 -1.173151 -0.490769 1.843278 8 1 0 3.502555 -1.847815 -0.802979 9 1 0 1.382369 -2.608254 0.259151 10 6 0 -0.639165 -1.021023 1.059093 11 6 0 -0.084471 1.739502 0.791595 12 1 0 2.364352 2.262899 -0.224987 13 1 0 3.992644 0.560114 -1.042735 14 1 0 0.032422 2.775529 0.484298 15 16 0 -1.910825 -0.180422 -0.559331 16 8 0 -1.346688 1.214471 -0.474342 17 8 0 -3.205359 -0.640915 -0.143822 18 1 0 -0.795494 1.595414 1.601962 19 1 0 -0.868252 -2.079961 1.095028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365796 0.000000 3 C 2.446765 1.445022 0.000000 4 C 2.825791 2.467542 1.430933 0.000000 5 C 2.424985 2.813955 2.475604 1.440965 0.000000 6 C 1.433389 2.433007 2.842129 2.444187 1.366651 7 H 4.597002 3.422678 2.174308 2.803592 4.223162 8 H 1.090368 2.142667 3.444338 3.915720 3.395134 9 H 2.141416 1.088717 2.178711 3.444291 3.902635 10 C 3.722404 2.479938 1.408936 2.464698 3.763591 11 C 4.228713 3.752893 2.450622 1.414601 2.486140 12 H 3.423989 3.904036 3.451845 2.178047 1.090171 13 H 2.174245 3.400094 3.929092 3.441155 2.145099 14 H 4.857128 4.614030 3.430904 2.174324 2.720738 15 S 4.778070 3.840957 2.852871 3.194099 4.324240 16 O 4.738057 4.092788 2.913636 2.520795 3.529279 17 O 6.002337 4.906327 3.926412 4.431078 5.675619 18 H 4.927402 4.214763 2.788926 2.192661 3.446796 19 H 4.058111 2.702315 2.161850 3.443838 4.626599 6 7 8 9 10 6 C 0.000000 7 H 4.929866 0.000000 8 H 2.173036 5.541343 0.000000 9 H 3.429407 3.677483 2.490297 0.000000 10 C 4.240632 1.086856 4.615707 2.691804 0.000000 11 C 3.728333 2.695435 5.317731 4.619318 2.828381 12 H 2.141519 4.937037 4.304364 4.992676 4.631859 13 H 1.087457 6.009897 2.468966 4.306623 5.326475 14 H 4.069634 3.737504 5.922350 5.555013 3.898106 15 S 4.988774 2.532391 5.669590 4.172458 2.223291 16 O 4.506447 2.882589 5.744629 4.753840 2.801687 17 O 6.343027 2.846221 6.847423 5.007999 2.859516 18 H 4.619078 2.133780 6.009392 4.921082 2.676731 19 H 4.867856 1.782799 4.770774 2.458267 1.084031 11 12 13 14 15 11 C 0.000000 12 H 2.702613 0.000000 13 H 4.623698 2.493897 0.000000 14 H 1.086944 2.490738 4.787823 0.000000 15 S 2.974336 4.935457 5.969340 3.688227 0.000000 16 O 1.863182 3.864350 5.409226 2.292998 1.507050 17 O 4.035013 6.281752 7.352670 4.748668 1.435451 18 H 1.087663 3.710513 5.567094 1.824086 3.011436 19 H 3.910842 5.572487 5.930290 4.975942 2.726190 16 17 18 19 16 O 0.000000 17 O 2.646953 0.000000 18 H 2.181736 3.722416 0.000000 19 H 3.680368 3.011257 3.710884 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0732725 0.7021330 0.5976643 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7862059020 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120424600083E-01 A.U. after 17 cycles NFock= 16 Conv=0.55D-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 0.001485150 0.002273729 0.000005281 2 6 -0.001831776 0.001483766 0.002338095 3 6 0.003215446 0.001655872 -0.004491086 4 6 0.001583300 -0.004982179 -0.004383556 5 6 -0.003295853 -0.000306255 0.002441230 6 6 0.000270160 -0.002363533 0.000736098 7 1 0.000868671 -0.000683275 0.000869296 8 1 -0.000095018 -0.000016812 -0.000003567 9 1 -0.000051920 0.000097681 0.000047863 10 6 -0.014210315 0.005789770 -0.014628398 11 6 -0.024075222 -0.006775158 -0.019482054 12 1 -0.000196207 -0.000071647 0.000079241 13 1 -0.000068935 0.000119379 0.000061261 14 1 -0.001310238 -0.000513398 -0.001526750 15 16 0.014546340 -0.011189559 0.015429977 16 8 0.022662371 0.012901965 0.020350193 17 8 -0.000089350 0.001984756 0.001935803 18 1 0.000992531 0.000325700 0.000981368 19 1 -0.000399134 0.000269197 -0.000760297 ------------------------------------------------------------------- Cartesian Forces: Max 0.024075222 RMS 0.007564726 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 = 0.000001704 at pt 25 Maximum DWI gradient std dev = 0.005510739 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 1.34614 # 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 2.771243 -1.128899 -0.431390 2 6 0 1.605845 -1.547420 0.152503 3 6 0 0.642665 -0.595923 0.644546 4 6 0 0.934995 0.793171 0.512078 5 6 0 2.161985 1.196300 -0.116373 6 6 0 3.058102 0.264639 -0.570368 7 1 0 -1.165352 -0.496811 1.852107 8 1 0 3.501677 -1.848042 -0.803078 9 1 0 1.381933 -2.607386 0.259535 10 6 0 -0.650268 -1.016535 1.047692 11 6 0 -0.103410 1.734186 0.776134 12 1 0 2.362602 2.262275 -0.224290 13 1 0 3.991936 0.561230 -1.042228 14 1 0 0.020601 2.770912 0.470521 15 16 0 -1.906580 -0.183814 -0.554833 16 8 0 -1.333282 1.222363 -0.462324 17 8 0 -3.205463 -0.639787 -0.142664 18 1 0 -0.787188 1.598468 1.612304 19 1 0 -0.871942 -2.077476 1.088030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369030 0.000000 3 C 2.443879 1.440545 0.000000 4 C 2.820689 2.461239 1.425688 0.000000 5 C 2.424248 2.812399 2.469695 1.436304 0.000000 6 C 1.429528 2.432109 2.837414 2.441028 1.370083 7 H 4.594636 3.416426 2.176454 2.805564 4.220511 8 H 1.090345 2.144222 3.440548 3.910690 3.396226 9 H 2.143241 1.088632 2.177323 3.439086 3.901001 10 C 3.729215 2.484603 1.418139 2.464747 3.763038 11 C 4.233084 3.752254 2.450173 1.426016 2.493573 12 H 3.421979 3.902362 3.447079 2.176825 1.090044 13 H 2.172499 3.401061 3.924516 3.437230 2.146915 14 H 4.856748 4.611088 3.428239 2.179290 2.722017 15 S 4.773935 3.833651 2.847278 3.188628 4.318586 16 O 4.730382 4.085117 2.904426 2.505743 3.512443 17 O 6.003633 4.905060 3.928068 4.430062 5.672866 18 H 4.927235 4.213578 2.792201 2.196569 3.442047 19 H 4.059709 2.701037 2.164651 3.440546 4.623085 6 7 8 9 10 6 C 0.000000 7 H 4.928058 0.000000 8 H 2.171252 5.536876 0.000000 9 H 3.427362 3.671440 2.489792 0.000000 10 C 4.244000 1.087432 4.621191 2.698488 0.000000 11 C 3.737351 2.694956 5.321928 4.617614 2.817670 12 H 2.143371 4.936642 4.304323 4.990931 4.630974 13 H 1.087504 6.007849 2.470250 4.306603 5.329838 14 H 4.073238 3.740759 5.922388 5.551921 3.889466 15 S 4.984920 2.537862 5.663968 4.165479 2.199961 16 O 4.495905 2.887966 5.737624 4.749784 2.785556 17 O 6.342962 2.856853 6.847026 5.007735 2.843925 18 H 4.618378 2.142594 6.008899 4.921816 2.678764 19 H 4.866317 1.780001 4.770480 2.459098 1.084602 11 12 13 14 15 11 C 0.000000 12 H 2.713105 0.000000 13 H 4.631860 2.493453 0.000000 14 H 1.087924 2.495284 4.789844 0.000000 15 S 2.949851 4.931382 5.965329 3.673661 0.000000 16 O 1.818880 3.846769 5.397345 2.258584 1.521369 17 O 4.012813 6.279488 7.352157 4.734591 1.436973 18 H 1.088647 3.706062 5.564390 1.825053 3.020935 19 H 3.900857 5.569371 5.929425 4.968382 2.712089 16 17 18 19 16 O 0.000000 17 O 2.659859 0.000000 18 H 2.178016 3.733330 0.000000 19 H 3.674965 3.004477 3.714110 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0836088 0.7040228 0.5985071 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0239002179 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166229926757E-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 0.001955950 0.002809353 -0.000001549 2 6 -0.002267518 0.001762317 0.002966764 3 6 0.003788905 0.001472016 -0.005705277 4 6 0.001887204 -0.005608080 -0.005640449 5 6 -0.003970624 -0.000282195 0.003189612 6 6 0.000382846 -0.003024513 0.000946940 7 1 0.001084534 -0.000853090 0.001050981 8 1 -0.000124234 -0.000029190 -0.000015939 9 1 -0.000054329 0.000109992 0.000045410 10 6 -0.017431403 0.007171661 -0.017846714 11 6 -0.030148959 -0.008647852 -0.024505628 12 1 -0.000233764 -0.000083867 0.000091401 13 1 -0.000095328 0.000151752 0.000055959 14 1 -0.001519465 -0.000601585 -0.001743158 15 16 0.017871370 -0.014752366 0.018949433 16 8 0.028383206 0.017229024 0.025490532 17 8 -0.000262057 0.002379282 0.002476255 18 1 0.001257830 0.000469058 0.001144425 19 1 -0.000504163 0.000328283 -0.000948995 ------------------------------------------------------------------- Cartesian Forces: Max 0.030148959 RMS 0.009470494 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 = 0.000004959 at pt 27 Maximum DWI gradient std dev = 0.004457356 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 1.61542 # 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 2.772497 -1.127135 -0.431382 2 6 0 1.604422 -1.546346 0.154382 3 6 0 0.644997 -0.595110 0.640897 4 6 0 0.936149 0.789744 0.508452 5 6 0 2.159511 1.196156 -0.114325 6 6 0 3.058353 0.262718 -0.569754 7 1 0 -1.157560 -0.502918 1.860239 8 1 0 3.500764 -1.848310 -0.803232 9 1 0 1.381592 -2.606627 0.259836 10 6 0 -0.661159 -1.012079 1.036515 11 6 0 -0.122380 1.728717 0.760566 12 1 0 2.360922 2.261703 -0.223630 13 1 0 3.991178 0.562373 -1.041847 14 1 0 0.009562 2.766538 0.457893 15 16 0 -1.902356 -0.187378 -0.550364 16 8 0 -1.319870 1.230717 -0.450249 17 8 0 -3.205604 -0.638659 -0.141479 18 1 0 -0.778491 1.602019 1.621466 19 1 0 -0.875800 -2.075034 1.080847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372318 0.000000 3 C 2.441124 1.435982 0.000000 4 C 2.816005 2.455457 1.421313 0.000000 5 C 2.423625 2.810986 2.464294 1.431655 0.000000 6 C 1.425676 2.431255 2.832990 2.438039 1.373549 7 H 4.592006 3.409873 2.178189 2.807476 4.217667 8 H 1.090293 2.145767 3.436775 3.906033 3.397399 9 H 2.145063 1.088563 2.175771 3.434467 3.899527 10 C 3.736035 2.489269 1.427032 2.465119 3.762568 11 C 4.237563 3.751712 2.450175 1.437260 2.501216 12 H 3.420055 3.900824 3.442846 2.175451 1.089911 13 H 2.170781 3.402097 3.920245 3.433413 2.148716 14 H 4.856470 4.608326 3.426068 2.183766 2.723199 15 S 4.769859 3.826350 2.841541 3.183233 4.313127 16 O 4.723059 4.077884 2.895677 2.490620 3.495730 17 O 6.005027 4.903854 3.929522 4.429094 5.670251 18 H 4.926661 4.212223 2.795570 2.199678 3.436503 19 H 4.061455 2.699880 2.167154 3.437695 4.619765 6 7 8 9 10 6 C 0.000000 7 H 4.925950 0.000000 8 H 2.169488 5.532100 0.000000 9 H 3.425330 3.665266 2.489186 0.000000 10 C 4.247350 1.088200 4.626614 2.705300 0.000000 11 C 3.746460 2.694638 5.326139 4.616045 2.806848 12 H 2.145263 4.936128 4.304345 4.989335 4.630183 13 H 1.087579 6.005535 2.471606 4.306609 5.333173 14 H 4.076800 3.744074 5.922478 5.549108 3.881059 15 S 4.981124 2.542694 5.658299 4.158547 2.176898 16 O 4.485547 2.893128 5.730926 4.746296 2.770289 17 O 6.342954 2.867017 6.846645 5.007627 2.828659 18 H 4.616984 2.152084 6.007991 4.922673 2.681314 19 H 4.864887 1.777186 4.770269 2.460177 1.085315 11 12 13 14 15 11 C 0.000000 12 H 2.723877 0.000000 13 H 4.640087 2.492977 0.000000 14 H 1.089079 2.499645 4.791746 0.000000 15 S 2.925453 4.927504 5.961328 3.660278 0.000000 16 O 1.774277 3.829167 5.385527 2.225052 1.536329 17 O 3.990543 6.277346 7.351655 4.721431 1.438505 18 H 1.089809 3.700740 5.560921 1.825112 3.030158 19 H 3.890854 5.566446 5.928678 4.961124 2.697760 16 17 18 19 16 O 0.000000 17 O 2.673182 0.000000 18 H 2.173237 3.744261 0.000000 19 H 3.670074 2.997539 3.717857 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0935990 0.7058862 0.5993009 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2596894270 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221087485531E-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=5.61D-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=8.90D-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 0.002319084 0.003133450 0.000057031 2 6 -0.002539893 0.001881487 0.003437501 3 6 0.003810414 0.000960084 -0.006723090 4 6 0.001769441 -0.005618899 -0.006757049 5 6 -0.004400915 -0.000210726 0.003783110 6 6 0.000460599 -0.003451036 0.001181966 7 1 0.001219083 -0.000974192 0.001101549 8 1 -0.000145786 -0.000041537 -0.000023657 9 1 -0.000045146 0.000109982 0.000043577 10 6 -0.019695655 0.008222185 -0.020349765 11 6 -0.034698557 -0.010305854 -0.028532918 12 1 -0.000258907 -0.000087503 0.000102921 13 1 -0.000119566 0.000180228 0.000051915 14 1 -0.001647237 -0.000658888 -0.001860106 15 16 0.020790613 -0.017800475 0.021957935 16 8 0.032687078 0.020854076 0.029588205 17 8 -0.000334480 0.002835135 0.002933104 18 1 0.001451984 0.000594397 0.001152074 19 1 -0.000622154 0.000378083 -0.001144303 ------------------------------------------------------------------- Cartesian Forces: Max 0.034698557 RMS 0.010972122 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 = 0.000006896 at pt 28 Maximum DWI gradient std dev = 0.003718039 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 1.88470 # 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 2.773773 -1.125449 -0.431324 2 6 0 1.603051 -1.545365 0.156260 3 6 0 0.646943 -0.594720 0.637161 4 6 0 0.937002 0.786825 0.504675 5 6 0 2.157138 1.196073 -0.112233 6 6 0 3.058605 0.260848 -0.569075 7 1 0 -1.150016 -0.508983 1.867374 8 1 0 3.499840 -1.848615 -0.803393 9 1 0 1.381377 -2.605989 0.260107 10 6 0 -0.671815 -1.007638 1.025406 11 6 0 -0.141253 1.723040 0.744865 12 1 0 2.359300 2.261193 -0.222962 13 1 0 3.990373 0.563559 -1.041521 14 1 0 -0.000848 2.762343 0.446179 15 16 0 -1.898047 -0.191096 -0.545829 16 8 0 -1.306524 1.239414 -0.438096 17 8 0 -3.205731 -0.637455 -0.140259 18 1 0 -0.769685 1.605904 1.629165 19 1 0 -0.880017 -2.072582 1.073197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375564 0.000000 3 C 2.438594 1.431480 0.000000 4 C 2.811871 2.450332 1.417869 0.000000 5 C 2.423123 2.809730 2.459516 1.427161 0.000000 6 C 1.421944 2.430464 2.828978 2.435321 1.376951 7 H 4.589136 3.403143 2.179412 2.809220 4.214657 8 H 1.090218 2.147254 3.433143 3.901887 3.398628 9 H 2.146822 1.088507 2.174113 3.430521 3.898220 10 C 3.742729 2.493909 1.435395 2.465675 3.762119 11 C 4.242015 3.751203 2.450482 1.448041 2.508966 12 H 3.418267 3.899436 3.439216 2.173969 1.089775 13 H 2.169148 3.403167 3.916389 3.429816 2.150442 14 H 4.856281 4.605746 3.424321 2.187614 2.724321 15 S 4.765715 3.818988 2.835375 3.177640 4.307757 16 O 4.716084 4.071103 2.887257 2.475290 3.479226 17 O 6.006440 4.902714 3.930560 4.427951 5.667713 18 H 4.925648 4.210680 2.798866 2.201852 3.430265 19 H 4.063352 2.698955 2.169288 3.435256 4.616671 6 7 8 9 10 6 C 0.000000 7 H 4.923558 0.000000 8 H 2.167816 5.527094 0.000000 9 H 3.423361 3.659057 2.488480 0.000000 10 C 4.250584 1.089148 4.631895 2.712196 0.000000 11 C 3.755467 2.694357 5.330232 4.614530 2.795855 12 H 2.147138 4.935451 4.304445 4.987900 4.629398 13 H 1.087671 6.002967 2.473036 4.306638 5.336370 14 H 4.080254 3.747260 5.922598 5.546545 3.872784 15 S 4.977268 2.546400 5.652512 4.151610 2.153873 16 O 4.475388 2.897686 5.724552 4.743356 2.755710 17 O 6.342928 2.876292 6.846264 5.007691 2.813634 18 H 4.614894 2.161977 6.006653 4.923559 2.684158 19 H 4.863610 1.774389 4.770209 2.461613 1.086157 11 12 13 14 15 11 C 0.000000 12 H 2.734787 0.000000 13 H 4.648215 2.492469 0.000000 14 H 1.090448 2.503836 4.793511 0.000000 15 S 2.901057 4.923714 5.957240 3.647773 0.000000 16 O 1.729493 3.811636 5.373827 2.192269 1.551730 17 O 3.968174 6.275234 7.351096 4.708908 1.440055 18 H 1.091163 3.694634 5.556725 1.824258 3.038587 19 H 3.880763 5.563703 5.928066 4.954047 2.682838 16 17 18 19 16 O 0.000000 17 O 2.686696 0.000000 18 H 2.167045 3.754709 0.000000 19 H 3.665410 2.990152 3.721899 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1033974 0.7077572 0.6000660 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4994286380 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.282300854104E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-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 0.002527866 0.003213959 0.000195217 2 6 -0.002618526 0.001829347 0.003702252 3 6 0.003271457 0.000271283 -0.007496436 4 6 0.001203592 -0.005124273 -0.007656810 5 6 -0.004565191 -0.000113279 0.004160870 6 6 0.000488795 -0.003584082 0.001437946 7 1 0.001255570 -0.001035677 0.001022105 8 1 -0.000156432 -0.000051679 -0.000023446 9 1 -0.000025059 0.000098358 0.000046174 10 6 -0.020878942 0.008871901 -0.022051420 11 6 -0.037218643 -0.011545214 -0.031134463 12 1 -0.000270368 -0.000083055 0.000116562 13 1 -0.000138534 0.000202518 0.000053472 14 1 -0.001683327 -0.000680026 -0.001878039 15 16 0.023206229 -0.020074118 0.024345397 16 8 0.035063234 0.023344650 0.032200614 17 8 -0.000262374 0.003363987 0.003277538 18 1 0.001545702 0.000680475 0.001014564 19 1 -0.000745048 0.000414924 -0.001332098 ------------------------------------------------------------------- Cartesian Forces: Max 0.037218643 RMS 0.011936070 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 = 0.000007639 at pt 19 Maximum DWI gradient std dev = 0.003118757 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 2.15399 # 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 2.775050 -1.123866 -0.431182 2 6 0 1.601754 -1.544496 0.158124 3 6 0 0.648399 -0.594714 0.633288 4 6 0 0.937433 0.784400 0.500700 5 6 0 2.154862 1.196045 -0.110115 6 6 0 3.058846 0.259079 -0.568299 7 1 0 -1.142893 -0.514958 1.873329 8 1 0 3.498930 -1.848949 -0.803513 9 1 0 1.381314 -2.605481 0.260400 10 6 0 -0.682268 -1.003194 1.014202 11 6 0 -0.159900 1.717164 0.729056 12 1 0 2.357724 2.260750 -0.222233 13 1 0 3.989523 0.564797 -1.041181 14 1 0 -0.010679 2.758320 0.435231 15 16 0 -1.893554 -0.194974 -0.541137 16 8 0 -1.293349 1.248364 -0.425888 17 8 0 -3.205795 -0.636101 -0.138994 18 1 0 -0.760992 1.609990 1.635262 19 1 0 -0.884738 -2.070083 1.064870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378707 0.000000 3 C 2.436337 1.427148 0.000000 4 C 2.808330 2.445902 1.415300 0.000000 5 C 2.422747 2.808638 2.455381 1.422913 0.000000 6 C 1.418406 2.429751 2.825425 2.432922 1.380226 7 H 4.586046 3.396317 2.180090 2.810729 4.211505 8 H 1.090128 2.148655 3.429727 3.898303 3.399898 9 H 2.148481 1.088459 2.172417 3.427254 3.897084 10 C 3.749232 2.498526 1.443131 2.466294 3.761655 11 C 4.246355 3.750709 2.450979 1.458196 2.516724 12 H 3.416642 3.898212 3.436186 2.172433 1.089642 13 H 2.167632 3.404246 3.912981 3.426496 2.152054 14 H 4.856164 4.603364 3.422930 2.190791 2.725376 15 S 4.761385 3.811477 2.828531 3.171606 4.302370 16 O 4.709499 4.064820 2.879093 2.459719 3.463035 17 O 6.007811 4.901631 3.931023 4.426439 5.665177 18 H 4.924200 4.208953 2.801973 2.203061 3.423433 19 H 4.065408 2.698346 2.171057 3.433172 4.613822 6 7 8 9 10 6 C 0.000000 7 H 4.920903 0.000000 8 H 2.166282 5.521915 0.000000 9 H 3.421485 3.652869 2.487681 0.000000 10 C 4.253654 1.090252 4.637005 2.719175 0.000000 11 C 3.764235 2.694068 5.334132 4.613051 2.784694 12 H 2.148958 4.934597 4.304632 4.986634 4.628569 13 H 1.087769 6.000162 2.474537 4.306685 5.339366 14 H 4.083536 3.750251 5.922734 5.544238 3.864612 15 S 4.973244 2.548632 5.646535 4.144607 2.130613 16 O 4.465486 2.901437 5.718557 4.740985 2.741677 17 O 6.342820 2.884386 6.845869 5.007947 2.798715 18 H 4.612136 2.172079 6.004900 4.924420 2.687125 19 H 4.862518 1.771628 4.770357 2.463496 1.087113 11 12 13 14 15 11 C 0.000000 12 H 2.745699 0.000000 13 H 4.656115 2.491927 0.000000 14 H 1.092065 2.507822 4.795097 0.000000 15 S 2.876668 4.919923 5.952973 3.635994 0.000000 16 O 1.684748 3.794303 5.362331 2.160262 1.567403 17 O 3.945737 6.273070 7.350421 4.696870 1.441627 18 H 1.092706 3.687840 5.551862 1.822555 3.045867 19 H 3.870581 5.561142 5.927602 4.947110 2.667022 16 17 18 19 16 O 0.000000 17 O 2.700179 0.000000 18 H 2.159286 3.764302 0.000000 19 H 3.660794 2.982096 3.726070 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1131288 0.7096639 0.6008186 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7473115439 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.346723070954E-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=4.62D-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 0.002577333 0.003078202 0.000409775 2 6 -0.002526386 0.001629113 0.003761779 3 6 0.002305290 -0.000424724 -0.008046494 4 6 0.000298731 -0.004343550 -0.008319389 5 6 -0.004502266 -0.000010438 0.004316121 6 6 0.000466494 -0.003441170 0.001708081 7 1 0.001200587 -0.001041956 0.000842906 8 1 -0.000155039 -0.000057811 -0.000013546 9 1 0.000003066 0.000077833 0.000055724 10 6 -0.021076987 0.009110566 -0.022982836 11 6 -0.037533637 -0.012162768 -0.032053687 12 1 -0.000269036 -0.000072606 0.000134496 13 1 -0.000150302 0.000217349 0.000063309 14 1 -0.001625336 -0.000660664 -0.001805398 15 16 0.025069922 -0.021524230 0.026068063 16 8 0.035280791 0.024514523 0.033067749 17 8 -0.000038248 0.003958156 0.003510520 18 1 0.001535348 0.000718750 0.000778525 19 1 -0.000860326 0.000435424 -0.001495698 ------------------------------------------------------------------- Cartesian Forces: Max 0.037533637 RMS 0.012316219 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 = 0.002779383 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 2.42327 # 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 2.776314 -1.122396 -0.430915 2 6 0 1.600538 -1.543755 0.159971 3 6 0 0.649295 -0.595041 0.629190 4 6 0 0.937355 0.782406 0.496455 5 6 0 2.152666 1.196065 -0.107973 6 6 0 3.059062 0.257440 -0.567386 7 1 0 -1.136307 -0.520848 1.877994 8 1 0 3.498062 -1.849301 -0.803543 9 1 0 1.381429 -2.605112 0.260775 10 6 0 -0.692606 -0.998725 1.002711 11 6 0 -0.178167 1.711159 0.713229 12 1 0 2.356185 2.260377 -0.221379 13 1 0 3.988632 0.566101 -1.040758 14 1 0 -0.019905 2.754509 0.424962 15 16 0 -1.888765 -0.199050 -0.536187 16 8 0 -1.280498 1.257502 -0.413693 17 8 0 -3.205749 -0.634515 -0.137660 18 1 0 -0.752568 1.614182 1.639737 19 1 0 -0.890089 -2.067517 1.055674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381717 0.000000 3 C 2.434366 1.423056 0.000000 4 C 2.805361 2.442142 1.413491 0.000000 5 C 2.422496 2.807714 2.451855 1.418953 0.000000 6 C 1.415103 2.429125 2.822321 2.430841 1.383341 7 H 4.582742 3.389434 2.180228 2.811974 4.208230 8 H 1.090029 2.149957 3.426567 3.895265 3.401200 9 H 2.150021 1.088416 2.170746 3.424621 3.896118 10 C 3.755527 2.503153 1.450233 2.466880 3.761156 11 C 4.250535 3.750246 2.451594 1.467638 2.524376 12 H 3.415196 3.897160 3.433709 2.170890 1.089514 13 H 2.166251 3.405325 3.910006 3.423463 2.153535 14 H 4.856105 4.601210 3.421845 2.193320 2.726323 15 S 4.756744 3.803695 2.820755 3.164895 4.296845 16 O 4.703396 4.059126 2.871171 2.443964 3.447297 17 O 6.009085 4.900581 3.930773 4.424373 5.662554 18 H 4.922344 4.207064 2.804834 2.203358 3.416094 19 H 4.067642 2.698116 2.172505 3.431376 4.611226 6 7 8 9 10 6 C 0.000000 7 H 4.918002 0.000000 8 H 2.164913 5.516593 0.000000 9 H 3.419724 3.646718 2.486797 0.000000 10 C 4.256544 1.091493 4.641953 2.726274 0.000000 11 C 3.772655 2.693801 5.337801 4.611643 2.773430 12 H 2.150701 4.933567 4.304910 4.985540 4.627664 13 H 1.087866 5.997130 2.476105 4.306750 5.342138 14 H 4.086582 3.753082 5.922869 5.542223 3.856564 15 S 4.968939 2.549121 5.640276 4.137445 2.106771 16 O 4.455955 2.904333 5.713042 4.739257 2.728073 17 O 6.342563 2.891085 6.845450 5.008413 2.783699 18 H 4.608760 2.182287 6.002765 4.925234 2.690108 19 H 4.861640 1.768904 4.770762 2.465900 1.088174 11 12 13 14 15 11 C 0.000000 12 H 2.756461 0.000000 13 H 4.663672 2.491352 0.000000 14 H 1.093950 2.511519 4.796440 0.000000 15 S 2.852382 4.916044 5.948432 3.624908 0.000000 16 O 1.640394 3.777329 5.351166 2.129194 1.583205 17 O 3.923321 6.270767 7.349570 4.685257 1.443226 18 H 1.094421 3.680444 5.546396 1.820115 3.051786 19 H 3.860375 5.558762 5.927301 4.940340 2.650008 16 17 18 19 16 O 0.000000 17 O 2.713395 0.000000 18 H 2.150002 3.772781 0.000000 19 H 3.656120 2.973184 3.730275 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1228958 0.7116330 0.6015718 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0062039997 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.411118467236E-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 0.002484383 0.002778980 0.000689597 2 6 -0.002310437 0.001319890 0.003640245 3 6 0.001085452 -0.001003910 -0.008421738 4 6 -0.000779386 -0.003488209 -0.008750070 5 6 -0.004270043 0.000080998 0.004268571 6 6 0.000399888 -0.003077459 0.001983950 7 1 0.001072681 -0.001005161 0.000602571 8 1 -0.000141667 -0.000058696 0.000007061 9 1 0.000035427 0.000051717 0.000073536 10 6 -0.020459948 0.008954103 -0.023207800 11 6 -0.035641159 -0.011977627 -0.031137597 12 1 -0.000256633 -0.000058528 0.000158157 13 1 -0.000153815 0.000224106 0.000082854 14 1 -0.001476686 -0.000598370 -0.001653170 15 16 0.026343751 -0.022216781 0.027088577 16 8 0.033267251 0.024328765 0.032041582 17 8 0.000320838 0.004599603 0.003650947 18 1 0.001434628 0.000710248 0.000502682 19 1 -0.000954525 0.000436330 -0.001619953 ------------------------------------------------------------------- Cartesian Forces: Max 0.035641159 RMS 0.012113236 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= -0.0010892354 Current lowest Hessian eigenvalue = 0.0002128441 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007738 at pt 29 Maximum DWI gradient std dev = 0.002569753 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 2.69254 # 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 2.777562 -1.121039 -0.430474 2 6 0 1.599394 -1.543157 0.161807 3 6 0 0.649559 -0.595651 0.624723 4 6 0 0.936693 0.780756 0.491828 5 6 0 2.150515 1.196128 -0.105795 6 6 0 3.059245 0.255953 -0.566282 7 1 0 -1.130338 -0.526723 1.881290 8 1 0 3.497266 -1.849655 -0.803407 9 1 0 1.381752 -2.604896 0.261308 10 6 0 -0.702972 -0.994203 0.990683 11 6 0 -0.195837 1.705168 0.697552 12 1 0 2.354671 2.260076 -0.220314 13 1 0 3.987704 0.567490 -1.040160 14 1 0 -0.028425 2.750998 0.415340 15 16 0 -1.883540 -0.203406 -0.530853 16 8 0 -1.268200 1.266782 -0.401645 17 8 0 -3.205539 -0.632590 -0.136215 18 1 0 -0.744504 1.618425 1.642673 19 1 0 -0.896203 -2.064877 1.045379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384579 0.000000 3 C 2.432667 1.419242 0.000000 4 C 2.802902 2.438987 1.412304 0.000000 5 C 2.422367 2.806961 2.448877 1.415292 0.000000 6 C 1.412054 2.428596 2.819629 2.429041 1.386278 7 H 4.579208 3.382484 2.179850 2.812956 4.204845 8 H 1.089925 2.151162 3.423670 3.892715 3.402528 9 H 2.151436 1.088373 2.169157 3.422551 3.895323 10 C 3.761633 2.507843 1.456746 2.467354 3.760612 11 C 4.254526 3.749866 2.452298 1.476308 2.531770 12 H 3.413934 3.896286 3.431716 2.169377 1.089395 13 H 2.165015 3.406403 3.907422 3.420693 2.154875 14 H 4.856092 4.599331 3.421047 2.195258 2.727084 15 S 4.751631 3.795464 2.811726 3.157241 4.291034 16 O 4.697948 4.054176 2.863545 2.428183 3.432220 17 O 6.010213 4.899524 3.929652 4.421546 5.659722 18 H 4.920117 4.205048 2.807448 2.202852 3.408315 19 H 4.070077 2.698314 2.173697 3.429804 4.608888 6 7 8 9 10 6 C 0.000000 7 H 4.914855 0.000000 8 H 2.163719 5.511122 0.000000 9 H 3.418091 3.640568 2.485841 0.000000 10 C 4.259261 1.092868 4.646779 2.733567 0.000000 11 C 3.780617 2.693671 5.341223 4.610395 2.762194 12 H 2.152354 4.932370 4.305278 4.984625 4.626665 13 H 1.087957 5.993874 2.477736 4.306836 5.344684 14 H 4.089320 3.755886 5.922994 5.540571 3.848710 15 S 4.964211 2.547603 5.633604 4.129988 2.081868 16 O 4.446984 2.906451 5.708176 4.738317 2.714796 17 O 6.342081 2.896203 6.844997 5.009117 2.768304 18 H 4.604815 2.192593 6.000292 4.926010 2.693073 19 H 4.860996 1.766206 4.771468 2.468900 1.089345 11 12 13 14 15 11 C 0.000000 12 H 2.766857 0.000000 13 H 4.670757 2.490741 0.000000 14 H 1.096099 2.514798 4.797445 0.000000 15 S 2.828422 4.911987 5.943499 3.614587 0.000000 16 O 1.596990 3.760946 5.340528 2.099382 1.598997 17 O 3.901100 6.268216 7.348473 4.674071 1.444860 18 H 1.096272 3.672509 5.540384 1.817096 3.056254 19 H 3.850290 5.556563 5.927173 4.933827 2.631429 16 17 18 19 16 O 0.000000 17 O 2.726050 0.000000 18 H 2.139426 3.779974 0.000000 19 H 3.651331 2.963214 3.734500 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1327852 0.7136941 0.6023377 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2778812164 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.472341599143E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-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 0.002272502 0.002371044 0.001022297 2 6 -0.002021441 0.000942923 0.003365247 3 6 -0.000231466 -0.001401964 -0.008668770 4 6 -0.001862482 -0.002708063 -0.008953673 5 6 -0.003918394 0.000147767 0.004042379 6 6 0.000298287 -0.002556944 0.002255669 7 1 0.000893741 -0.000939436 0.000337123 8 1 -0.000116784 -0.000053576 0.000039497 9 1 0.000068048 0.000023180 0.000099945 10 6 -0.019178448 0.008419070 -0.022767845 11 6 -0.031627685 -0.010856044 -0.028311865 12 1 -0.000234808 -0.000042854 0.000188349 13 1 -0.000148215 0.000222338 0.000112891 14 1 -0.001245502 -0.000493206 -0.001432823 15 16 0.026972370 -0.022250116 0.027336243 16 8 0.029044602 0.022834022 0.029058774 17 8 0.000784083 0.005265914 0.003726001 18 1 0.001265939 0.000661535 0.000242455 19 1 -0.001014348 0.000414408 -0.001691894 ------------------------------------------------------------------- Cartesian Forces: Max 0.031627685 RMS 0.011355482 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 = 0.002596535 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 2.96178 # 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 2.778794 -1.119792 -0.429778 2 6 0 1.598305 -1.542723 0.163644 3 6 0 0.649084 -0.596508 0.619653 4 6 0 0.935357 0.779346 0.486646 5 6 0 2.148363 1.196225 -0.103559 6 6 0 3.059381 0.254638 -0.564903 7 1 0 -1.125057 -0.532732 1.883111 8 1 0 3.496593 -1.849991 -0.802985 9 1 0 1.382324 -2.604852 0.262111 10 6 0 -0.713562 -0.989602 0.977778 11 6 0 -0.212561 1.699445 0.682327 12 1 0 2.353168 2.259849 -0.218898 13 1 0 3.986750 0.568989 -1.039251 14 1 0 -0.036041 2.747939 0.406394 15 16 0 -1.877680 -0.208184 -0.524974 16 8 0 -1.256837 1.276169 -0.389977 17 8 0 -3.205088 -0.630163 -0.134587 18 1 0 -0.736830 1.622700 1.644243 19 1 0 -0.903245 -2.062177 1.033664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387290 0.000000 3 C 2.431213 1.415729 0.000000 4 C 2.800860 2.436357 1.411601 0.000000 5 C 2.422353 2.806386 2.446378 1.411919 0.000000 6 C 1.409271 2.428175 2.817296 2.427458 1.389021 7 H 4.575385 3.375404 2.178984 2.813711 4.201361 8 H 1.089821 2.152273 3.421026 3.890564 3.403873 9 H 2.152729 1.088329 2.167700 3.420964 3.894704 10 C 3.767587 2.512666 1.462731 2.467655 3.760020 11 C 4.258295 3.749656 2.453112 1.484112 2.538663 12 H 3.412858 3.895602 3.430138 2.167919 1.089286 13 H 2.163930 3.407485 3.905171 3.418130 2.156064 14 H 4.856112 4.597804 3.420556 2.196682 2.727543 15 S 4.745823 3.786511 2.800983 3.148296 4.284738 16 O 4.693456 4.050246 2.856363 2.412678 3.418160 17 O 6.011133 4.898398 3.927424 4.417684 5.656509 18 H 4.917563 4.202967 2.809880 2.201700 3.400152 19 H 4.072734 2.698985 2.174699 3.428402 4.606819 6 7 8 9 10 6 C 0.000000 7 H 4.911441 0.000000 8 H 2.162706 5.505445 0.000000 9 H 3.416600 3.634320 2.484829 0.000000 10 C 4.261819 1.094388 4.651536 2.741159 0.000000 11 C 3.787962 2.693909 5.344386 4.609470 2.751230 12 H 2.153910 4.931025 4.305736 4.983897 4.625560 13 H 1.088042 5.990372 2.479423 4.306953 5.347013 14 H 4.091651 3.758916 5.923095 5.539400 3.841189 15 S 4.958869 2.543746 5.626333 4.122032 2.055249 16 O 4.438904 2.907992 5.704257 4.738430 2.701781 17 O 6.341264 2.899505 6.844506 5.010102 2.752137 18 H 4.600341 2.203103 5.997530 4.926794 2.696078 19 H 4.860603 1.763508 4.772513 2.472573 1.090651 11 12 13 14 15 11 C 0.000000 12 H 2.776550 0.000000 13 H 4.677176 2.490096 0.000000 14 H 1.098471 2.517448 4.797975 0.000000 15 S 2.805217 4.907642 5.938015 3.605239 0.000000 16 O 1.555477 3.745536 5.330747 2.071391 1.614613 17 O 3.879386 6.265261 7.347035 4.663378 1.446541 18 H 1.098194 3.664061 5.533864 1.813708 3.059277 19 H 3.840609 5.554553 5.927231 4.927751 2.610779 16 17 18 19 16 O 0.000000 17 O 2.737701 0.000000 18 H 2.128037 3.785753 0.000000 19 H 3.646414 2.951941 3.738826 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1428644 0.7158850 0.6031280 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5627506895 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527500321732E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-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=8.52D-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=7.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001964856 0.001902377 0.001396370 2 6 -0.001706199 0.000536395 0.002957103 3 6 -0.001515725 -0.001600938 -0.008817190 4 6 -0.002802026 -0.002084010 -0.008918922 5 6 -0.003479179 0.000179888 0.003655417 6 6 0.000174139 -0.001942122 0.002510136 7 1 0.000685819 -0.000858466 0.000077452 8 1 -0.000080704 -0.000042221 0.000085607 9 1 0.000096921 -0.000004935 0.000134277 10 6 -0.017323343 0.007505079 -0.021649154 11 6 -0.025705361 -0.008754737 -0.023642198 12 1 -0.000204590 -0.000027186 0.000225075 13 1 -0.000132250 0.000211311 0.000153987 14 1 -0.000946214 -0.000350521 -0.001157070 15 16 0.026859830 -0.021700139 0.026678096 16 8 0.022773491 0.020151490 0.024201337 17 8 0.001311604 0.005930834 0.003766159 18 1 0.001054815 0.000582194 0.000042408 19 1 -0.001025884 0.000365707 -0.001698890 ------------------------------------------------------------------- Cartesian Forces: Max 0.026859830 RMS 0.010111378 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 = 0.002960337 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 3.23095 # 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 2.780009 -1.118652 -0.428690 2 6 0 1.597235 -1.542490 0.165487 3 6 0 0.647684 -0.597595 0.613607 4 6 0 0.933215 0.778061 0.480652 5 6 0 2.146155 1.196349 -0.101242 6 6 0 3.059454 0.253524 -0.563113 7 1 0 -1.120566 -0.539134 1.883278 8 1 0 3.496137 -1.850267 -0.802041 9 1 0 1.383202 -2.605019 0.263364 10 6 0 -0.724596 -0.984936 0.963573 11 6 0 -0.227715 1.694431 0.668103 12 1 0 2.351675 2.259704 -0.216907 13 1 0 3.985806 0.570624 -1.037796 14 1 0 -0.042390 2.745590 0.398271 15 16 0 -1.870907 -0.213605 -0.518347 16 8 0 -1.247089 1.285606 -0.379111 17 8 0 -3.204282 -0.626965 -0.132648 18 1 0 -0.729528 1.627024 1.644722 19 1 0 -0.911389 -2.059495 1.020098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389835 0.000000 3 C 2.429958 1.412546 0.000000 4 C 2.799120 2.434175 1.411252 0.000000 5 C 2.422441 2.806011 2.444312 1.408825 0.000000 6 C 1.406779 2.427882 2.815264 2.426000 1.391531 7 H 4.571162 3.368081 2.177657 2.814317 4.197820 8 H 1.089721 2.153293 3.418616 3.888699 3.405208 9 H 2.153903 1.088282 2.166428 3.419785 3.894282 10 C 3.773398 2.517678 1.468217 2.467734 3.759394 11 C 4.261783 3.749763 2.454114 1.490849 2.544649 12 H 3.411980 3.895136 3.428920 2.166536 1.089192 13 H 2.163010 3.408580 3.903195 3.415703 2.157077 14 H 4.856147 4.596758 3.420446 2.197672 2.727525 15 S 4.739005 3.776450 2.787843 3.137595 4.277703 16 O 4.690462 4.047826 2.849929 2.398024 3.405772 17 O 6.011750 4.897105 3.923697 4.412383 5.652667 18 H 4.914735 4.200926 2.812266 2.200116 3.391670 19 H 4.075610 2.700157 2.175568 3.427140 4.605051 6 7 8 9 10 6 C 0.000000 7 H 4.907719 0.000000 8 H 2.161878 5.499451 0.000000 9 H 3.415283 3.627789 2.483795 0.000000 10 C 4.264222 1.096079 4.656262 2.749140 0.000000 11 C 3.794415 2.694930 5.347269 4.609136 2.741022 12 H 2.155358 4.929577 4.306279 4.983385 4.624355 13 H 1.088120 5.986591 2.481143 4.307119 5.349124 14 H 4.093420 3.762595 5.923160 5.538910 3.834292 15 S 4.952644 2.537082 5.618213 4.113291 2.026097 16 O 4.432309 2.909311 5.701821 4.740060 2.689083 17 O 6.339949 2.900611 6.843989 5.011440 2.734719 18 H 4.595370 2.214060 5.994535 4.927674 2.699320 19 H 4.860474 1.760776 4.773915 2.476972 1.092137 11 12 13 14 15 11 C 0.000000 12 H 2.784964 0.000000 13 H 4.682605 2.489424 0.000000 14 H 1.100949 2.519141 4.797825 0.000000 15 S 2.783585 4.902889 5.931773 3.597291 0.000000 16 O 1.517537 3.731792 5.322429 2.046259 1.629777 17 O 3.858761 6.261678 7.345127 4.653339 1.448281 18 H 1.100066 3.655099 5.526867 1.810245 3.060969 19 H 3.831875 5.552769 5.927476 4.922466 2.587430 16 17 18 19 16 O 0.000000 17 O 2.747596 0.000000 18 H 2.116681 3.789977 0.000000 19 H 3.641453 2.939102 3.743481 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1531383 0.7182528 0.6039525 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8582689177 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.574300593562E-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 0.001587308 0.001415931 0.001797602 2 6 -0.001409190 0.000137248 0.002426515 3 6 -0.002642985 -0.001612091 -0.008867632 4 6 -0.003473867 -0.001634415 -0.008613441 5 6 -0.002969752 0.000171822 0.003120049 6 6 0.000047006 -0.001299067 0.002727213 7 1 0.000472269 -0.000774903 -0.000146702 8 1 -0.000033585 -0.000025229 0.000148101 9 1 0.000117607 -0.000029853 0.000173875 10 6 -0.014920069 0.006185206 -0.019763279 11 6 -0.018407963 -0.005822391 -0.017530941 12 1 -0.000166369 -0.000012880 0.000266501 13 1 -0.000103880 0.000189682 0.000206364 14 1 -0.000606108 -0.000185356 -0.000845870 15 16 0.025849299 -0.020581137 0.024895467 16 8 0.014955273 0.016549841 0.017898102 17 8 0.001850116 0.006558277 0.003803546 18 1 0.000827871 0.000484420 -0.000069384 19 1 -0.000972981 0.000284894 -0.001626089 ------------------------------------------------------------------- Cartesian Forces: Max 0.025849299 RMS 0.008531900 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 = 0.000006463 at pt 29 Maximum DWI gradient std dev = 0.003689928 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26895 NET REACTION COORDINATE UP TO THIS POINT = 3.49989 # 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 2.781192 -1.117634 -0.426980 2 6 0 1.596127 -1.542524 0.167287 3 6 0 0.645079 -0.598899 0.606050 4 6 0 0.930099 0.776784 0.473541 5 6 0 2.143856 1.196480 -0.098859 6 6 0 3.059447 0.252663 -0.560712 7 1 0 -1.117026 -0.546327 1.881562 8 1 0 3.496102 -1.850419 -0.800122 9 1 0 1.384447 -2.605455 0.265338 10 6 0 -0.736127 -0.980409 0.947762 11 6 0 -0.240235 1.690857 0.655819 12 1 0 2.350233 2.259652 -0.213990 13 1 0 3.984989 0.572391 -1.035382 14 1 0 -0.046863 2.744349 0.391310 15 16 0 -1.862916 -0.219939 -0.510837 16 8 0 -1.240119 1.294947 -0.369755 17 8 0 -3.202946 -0.622583 -0.130184 18 1 0 -0.722577 1.631434 1.644515 19 1 0 -0.920635 -2.057102 1.004315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392143 0.000000 3 C 2.428830 1.409764 0.000000 4 C 2.797553 2.432400 1.411133 0.000000 5 C 2.422599 2.805883 2.442665 1.406056 0.000000 6 C 1.404644 2.427753 2.813479 2.424563 1.393702 7 H 4.566384 3.360409 2.175939 2.814936 4.194377 8 H 1.089635 2.154201 3.416424 3.887002 3.406454 9 H 2.154951 1.088231 2.165414 3.418965 3.894105 10 C 3.778926 2.522800 1.473108 2.467574 3.758798 11 C 4.264868 3.750419 2.455451 1.496141 2.549085 12 H 3.411328 3.894944 3.428021 2.165266 1.089120 13 H 2.162282 3.409682 3.901437 3.413353 2.157854 14 H 4.856172 4.596399 3.420848 2.198301 2.726795 15 S 4.730817 3.764846 2.771477 3.124642 4.269682 16 O 4.689858 4.047709 2.844788 2.385265 3.396228 17 O 6.011911 4.895497 3.917895 4.405085 5.647855 18 H 4.911707 4.199119 2.814832 2.198396 3.383042 19 H 4.078570 2.701759 2.176335 3.426054 4.603683 6 7 8 9 10 6 C 0.000000 7 H 4.903674 0.000000 8 H 2.161235 5.492999 0.000000 9 H 3.414209 3.620712 2.482815 0.000000 10 C 4.266420 1.097950 4.660877 2.757410 0.000000 11 C 3.799507 2.697444 5.349823 4.609812 2.732545 12 H 2.156666 4.928158 4.306884 4.983149 4.623124 13 H 1.088193 5.982529 2.482814 4.307365 5.350979 14 H 4.094387 3.767579 5.923175 5.539397 3.828648 15 S 4.945250 2.527144 5.609030 4.103474 1.993860 16 O 4.428215 2.910992 5.701783 4.743925 2.677145 17 O 6.337900 2.898965 6.843511 5.013222 2.715733 18 H 4.589961 2.225854 5.991394 4.928784 2.703216 19 H 4.860595 1.758002 4.775592 2.481971 1.093851 11 12 13 14 15 11 C 0.000000 12 H 2.791168 0.000000 13 H 4.686538 2.488768 0.000000 14 H 1.103270 2.519401 4.796736 0.000000 15 S 2.765017 4.897664 5.924603 3.591507 0.000000 16 O 1.486040 3.720960 5.316662 2.025795 1.643977 17 O 3.840242 6.257164 7.342599 4.644249 1.450069 18 H 1.101683 3.645663 5.519474 1.807123 3.061617 19 H 3.825126 5.551325 5.927878 4.918657 2.561005 16 17 18 19 16 O 0.000000 17 O 2.754452 0.000000 18 H 2.106741 3.792411 0.000000 19 H 3.636808 2.924701 3.748918 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1633985 0.7208332 0.6048095 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1544390101 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611715684315E-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=8.10D-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 0.001183835 0.000957666 0.002196305 2 6 -0.001175891 -0.000210969 0.001784011 3 6 -0.003452064 -0.001466758 -0.008771387 4 6 -0.003787484 -0.001319186 -0.008002862 5 6 -0.002413058 0.000127183 0.002461717 6 6 -0.000049190 -0.000713808 0.002876164 7 1 0.000283245 -0.000700479 -0.000300071 8 1 0.000023394 -0.000005170 0.000228735 9 1 0.000124737 -0.000048351 0.000211163 10 6 -0.011975815 0.004427598 -0.016976012 11 6 -0.010947980 -0.002585101 -0.011062013 12 1 -0.000121085 -0.000001591 0.000305974 13 1 -0.000060973 0.000156098 0.000268387 14 1 -0.000278339 -0.000028873 -0.000539348 15 16 0.023742592 -0.018827068 0.021720029 16 8 0.006810296 0.012596427 0.011281414 17 8 0.002318955 0.007090249 0.003867778 18 1 0.000613867 0.000384856 -0.000092070 19 1 -0.000839041 0.000167276 -0.001457914 ------------------------------------------------------------------- Cartesian Forces: Max 0.023742592 RMS 0.006884120 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 = 0.000004927 at pt 33 Maximum DWI gradient std dev = 0.004424814 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26850 NET REACTION COORDINATE UP TO THIS POINT = 3.76840 # 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 2.782306 -1.116785 -0.424349 2 6 0 1.594904 -1.542906 0.168858 3 6 0 0.641065 -0.600370 0.596496 4 6 0 0.925914 0.775449 0.465159 5 6 0 2.141495 1.196591 -0.096539 6 6 0 3.059374 0.252113 -0.557485 7 1 0 -1.114536 -0.554787 1.878010 8 1 0 3.496847 -1.850358 -0.796464 9 1 0 1.386037 -2.606212 0.268287 10 6 0 -0.747584 -0.976702 0.930837 11 6 0 -0.248935 1.689563 0.646525 12 1 0 2.348986 2.259705 -0.209782 13 1 0 3.984584 0.574164 -1.031394 14 1 0 -0.048828 2.744623 0.385928 15 16 0 -1.853666 -0.227281 -0.502723 16 8 0 -1.237357 1.303908 -0.362664 17 8 0 -3.200898 -0.616524 -0.126915 18 1 0 -0.716006 1.635958 1.644112 19 1 0 -0.930269 -2.055693 0.986709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394057 0.000000 3 C 2.427698 1.407500 0.000000 4 C 2.796062 2.431072 1.411122 0.000000 5 C 2.422768 2.806072 2.441445 1.403745 0.000000 6 C 1.402987 2.427826 2.811871 2.423083 1.395354 7 H 4.560929 3.352409 2.174050 2.815868 4.191408 8 H 1.089573 2.154939 3.414425 3.885390 3.407459 9 H 2.155854 1.088178 2.164742 3.418494 3.894243 10 C 3.783685 2.527538 1.477077 2.467283 3.758388 11 C 4.267409 3.751901 2.457315 1.499590 2.551337 12 H 3.410937 3.895107 3.427406 2.164185 1.089077 13 H 2.161778 3.410742 3.899830 3.411107 2.158321 14 H 4.856164 4.596942 3.421881 2.198646 2.725195 15 S 4.721186 3.751603 2.751575 3.109394 4.260717 16 O 4.692680 4.050749 2.841607 2.375774 3.391014 17 O 6.011443 4.893402 3.909510 4.395306 5.641761 18 H 4.908595 4.197839 2.817855 2.196885 3.374643 19 H 4.081157 2.703392 2.176999 3.425317 4.602881 6 7 8 9 10 6 C 0.000000 7 H 4.899413 0.000000 8 H 2.160759 5.485997 0.000000 9 H 3.413499 3.612813 2.482041 0.000000 10 C 4.268257 1.099911 4.664980 2.765251 0.000000 11 C 3.802737 2.702393 5.352022 4.611928 2.727353 12 H 2.157771 4.927091 4.307482 4.983269 4.622131 13 H 1.088265 5.978309 2.484228 4.307715 5.352472 14 H 4.094332 3.774672 5.923151 5.541129 3.825369 15 S 4.936677 2.514253 5.598987 4.092609 1.959628 16 O 4.427880 2.913838 5.705284 4.750719 2.667246 17 O 6.334897 2.894209 6.843276 5.015477 2.695796 18 H 4.584272 2.238950 5.988233 4.930262 2.708459 19 H 4.860839 1.755304 4.777157 2.486861 1.095772 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 1.105037 2.517841 4.794591 0.000000 15 S 2.751404 4.892157 5.916669 3.588782 0.000000 16 O 1.464298 3.714671 5.314922 2.012126 1.656500 17 O 3.824961 6.251462 7.339412 4.636363 1.451818 18 H 1.102818 3.635953 5.511922 1.804797 3.061835 19 H 3.821895 5.550475 5.928294 4.917409 2.532620 16 17 18 19 16 O 0.000000 17 O 2.756652 0.000000 18 H 2.099813 3.792743 0.000000 19 H 3.633460 2.909832 3.755845 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1729901 0.7235877 0.6056639 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4290453813 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.640570511914E-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 0.000840776 0.000578069 0.002527685 2 6 -0.001035347 -0.000457346 0.001068610 3 6 -0.003738853 -0.001222099 -0.008410090 4 6 -0.003729150 -0.001054114 -0.007126281 5 6 -0.001874279 0.000066289 0.001757515 6 6 -0.000067266 -0.000293881 0.002926422 7 1 0.000156518 -0.000642725 -0.000345615 8 1 0.000084817 0.000012147 0.000321431 9 1 0.000113561 -0.000056971 0.000229789 10 6 -0.008640744 0.002310971 -0.013313160 11 6 -0.005197513 0.000014456 -0.005982840 12 1 -0.000073867 0.000004281 0.000328219 13 1 -0.000005383 0.000112592 0.000333281 14 1 -0.000041449 0.000077565 -0.000304811 15 16 0.020484616 -0.016369874 0.017118875 16 8 0.000297390 0.009149683 0.006167303 17 8 0.002607536 0.007446676 0.003963531 18 1 0.000442288 0.000303835 -0.000063831 19 1 -0.000623652 0.000020446 -0.001196033 ------------------------------------------------------------------- Cartesian Forces: Max 0.020484616 RMS 0.005430271 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 = 0.000002997 at pt 33 Maximum DWI gradient std dev = 0.004157918 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26810 NET REACTION COORDINATE UP TO THIS POINT = 4.03649 # 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 2.783373 -1.116154 -0.420567 2 6 0 1.593483 -1.543673 0.169856 3 6 0 0.635883 -0.601906 0.584929 4 6 0 0.920778 0.774110 0.455650 5 6 0 2.139140 1.196657 -0.094506 6 6 0 3.059334 0.251840 -0.553303 7 1 0 -1.112679 -0.564955 1.873493 8 1 0 3.498833 -1.850060 -0.790176 9 1 0 1.387756 -2.607273 0.272111 10 6 0 -0.757616 -0.975002 0.914529 11 6 0 -0.253904 1.690699 0.640135 12 1 0 2.348122 2.259833 -0.204245 13 1 0 3.985043 0.575694 -1.025168 14 1 0 -0.048478 2.746378 0.381885 15 16 0 -1.843667 -0.235305 -0.494946 16 8 0 -1.239318 1.312337 -0.357654 17 8 0 -3.198083 -0.608411 -0.122577 18 1 0 -0.709766 1.640691 1.643784 19 1 0 -0.938586 -2.056345 0.968912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395425 0.000000 3 C 2.426353 1.405777 0.000000 4 C 2.794659 2.430294 1.411134 0.000000 5 C 2.422901 2.806606 2.440541 1.402007 0.000000 6 C 1.401850 2.428074 2.810262 2.421606 1.396399 7 H 4.554751 3.344186 2.172379 2.817502 4.189346 8 H 1.089546 2.155434 3.412519 3.883905 3.408109 9 H 2.156614 1.088129 2.164409 3.418407 3.894723 10 C 3.786953 2.530927 1.479756 2.467179 3.758384 11 C 4.269492 3.754352 2.459838 1.501348 2.551554 12 H 3.410796 3.895650 3.426968 2.163365 1.089064 13 H 2.161459 3.411651 3.898208 3.409092 2.158491 14 H 4.856178 4.598427 3.423533 2.198804 2.722913 15 S 4.710725 3.737351 2.729230 3.092686 4.251308 16 O 4.699316 4.057070 2.840628 2.370056 3.390664 17 O 6.010359 4.890740 3.898705 4.383004 5.634270 18 H 4.905483 4.197331 2.821557 2.195745 3.366761 19 H 4.082596 2.704200 2.177565 3.425222 4.602747 6 7 8 9 10 6 C 0.000000 7 H 4.895118 0.000000 8 H 2.160383 5.478382 0.000000 9 H 3.413211 3.603840 2.481627 0.000000 10 C 4.269518 1.101735 4.667880 2.771215 0.000000 11 C 3.804228 2.710468 5.354044 4.615522 2.726716 12 H 2.158634 4.926821 4.307978 4.983767 4.621842 13 H 1.088336 5.974118 2.485137 4.308145 5.353494 14 H 4.093384 3.784487 5.923207 5.544041 3.825605 15 S 4.927488 2.500503 5.588998 4.081263 1.926987 16 O 4.431855 2.918608 5.712959 4.760406 2.661279 17 O 6.330942 2.887056 6.843688 5.018082 2.676911 18 H 4.578451 2.253880 5.985132 4.932168 2.715870 19 H 4.860887 1.752946 4.777827 2.490165 1.097730 11 12 13 14 15 11 C 0.000000 12 H 2.794178 0.000000 13 H 4.688831 2.487920 0.000000 14 H 1.106052 2.514750 4.791759 0.000000 15 S 2.743218 4.886852 5.908699 3.589146 0.000000 16 O 1.452509 3.713625 5.318098 2.005366 1.667118 17 O 3.812588 6.244508 7.335807 4.629158 1.453378 18 H 1.103459 3.626186 5.504430 1.803395 3.062557 19 H 3.823247 5.550508 5.928416 4.919658 2.505641 16 17 18 19 16 O 0.000000 17 O 2.753415 0.000000 18 H 2.096186 3.790806 0.000000 19 H 3.632937 2.897099 3.765087 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1810567 0.7263794 0.6064495 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6587827403 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.chk" B after Tr= 0.000043 -0.000033 -0.000058 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.662797051747E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-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 0.000665244 0.000300905 0.002707492 2 6 -0.000944407 -0.000577472 0.000362302 3 6 -0.003410417 -0.000960971 -0.007643441 4 6 -0.003402745 -0.000780795 -0.006150324 5 6 -0.001446020 0.000016961 0.001120646 6 6 0.000019918 -0.000093002 0.002885272 7 1 0.000112255 -0.000597501 -0.000285129 8 1 0.000140380 0.000021087 0.000405453 9 1 0.000085621 -0.000055146 0.000210212 10 6 -0.005350167 0.000173146 -0.009268997 11 6 -0.002197946 0.001308501 -0.003284167 12 1 -0.000035997 0.000003194 0.000314772 13 1 0.000052382 0.000068650 0.000389865 14 1 0.000059429 0.000117718 -0.000192194 15 16 0.016449042 -0.013350186 0.011749971 16 8 -0.003395024 0.006703405 0.003569575 17 8 0.002637989 0.007572735 0.004033848 18 1 0.000327862 0.000250952 -0.000039841 19 1 -0.000367398 -0.000122182 -0.000885316 ------------------------------------------------------------------- Cartesian Forces: Max 0.016449042 RMS 0.004214722 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 = 0.000001736 at pt 33 Maximum DWI gradient std dev = 0.003465119 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26821 NET REACTION COORDINATE UP TO THIS POINT = 4.30470 # 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 2.784634 -1.115770 -0.415551 2 6 0 1.591871 -1.544793 0.169915 3 6 0 0.630253 -0.603449 0.571890 4 6 0 0.914896 0.772882 0.445169 5 6 0 2.136767 1.196673 -0.092955 6 6 0 3.059537 0.251698 -0.548043 7 1 0 -1.110431 -0.577178 1.869402 8 1 0 3.502502 -1.849605 -0.780616 9 1 0 1.389268 -2.608563 0.276094 10 6 0 -0.764891 -0.976383 0.900757 11 6 0 -0.256810 1.693430 0.635153 12 1 0 2.347648 2.259960 -0.197908 13 1 0 3.986822 0.576819 -1.016096 14 1 0 -0.047075 2.749018 0.377893 15 16 0 -1.833669 -0.243451 -0.488595 16 8 0 -1.245303 1.320361 -0.353432 17 8 0 -3.194616 -0.597959 -0.116968 18 1 0 -0.703595 1.645835 1.643397 19 1 0 -0.943802 -2.059938 0.952764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396251 0.000000 3 C 2.424638 1.404429 0.000000 4 C 2.793522 2.430160 1.411158 0.000000 5 C 2.423055 2.807427 2.439680 1.400765 0.000000 6 C 1.401105 2.428351 2.808370 2.420245 1.396992 7 H 4.547816 3.335711 2.171224 2.820116 4.188280 8 H 1.089550 2.155674 3.410570 3.882743 3.408507 9 H 2.157278 1.088084 2.164274 3.418740 3.895481 10 C 3.788301 2.532103 1.481102 2.467626 3.758890 11 C 4.271530 3.757679 2.463033 1.502131 2.550709 12 H 3.410848 3.896491 3.426535 2.162805 1.089066 13 H 2.161196 3.412279 3.896316 3.407413 2.158497 14 H 4.856410 4.600675 3.425703 2.198870 2.720411 15 S 4.700532 3.723096 2.706499 3.075623 4.242033 16 O 4.709458 4.066025 2.841650 2.367268 3.394339 17 O 6.009053 4.887664 3.886410 4.368444 5.625382 18 H 4.902395 4.197668 2.826050 2.194838 3.359214 19 H 4.082276 2.703306 2.178090 3.425972 4.603145 6 7 8 9 10 6 C 0.000000 7 H 4.890778 0.000000 8 H 2.160043 5.469992 0.000000 9 H 3.413223 3.593557 2.481614 0.000000 10 C 4.270065 1.103194 4.669066 2.773917 0.000000 11 C 3.804826 2.721709 5.356297 4.620133 2.730676 12 H 2.159282 4.927619 4.308337 4.984545 4.622649 13 H 1.088409 5.969908 2.485468 4.308561 5.354021 14 H 4.092066 3.797224 5.923595 5.547713 3.829786 15 S 4.918554 2.488895 5.580298 4.070113 1.899940 16 O 4.439770 2.925720 5.724755 4.772181 2.660605 17 O 6.326308 2.879223 6.845322 5.020859 2.661303 18 H 4.572438 2.271207 5.982073 4.934521 2.726041 19 H 4.860330 1.751162 4.776868 2.490399 1.099456 11 12 13 14 15 11 C 0.000000 12 H 2.792516 0.000000 13 H 4.688481 2.487828 0.000000 14 H 1.106544 2.511060 4.788943 0.000000 15 S 2.738759 4.882107 5.901628 3.591321 0.000000 16 O 1.446927 3.717032 5.326078 2.002909 1.676291 17 O 3.800901 6.236260 7.332229 4.621056 1.454634 18 H 1.103829 3.616301 5.496882 1.802646 3.064614 19 H 3.828916 5.551505 5.927896 4.925510 2.483747 16 17 18 19 16 O 0.000000 17 O 2.745121 0.000000 18 H 2.094447 3.786645 0.000000 19 H 3.636409 2.889268 3.777225 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1872487 0.7290484 0.6071009 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8356843731 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680065728570E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-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=8.43D-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=6.42D-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 0.000702496 0.000107564 0.002693445 2 6 -0.000791576 -0.000597360 -0.000243390 3 6 -0.002637117 -0.000758278 -0.006450855 4 6 -0.002947466 -0.000532409 -0.005231034 5 6 -0.001156278 -0.000016049 0.000600731 6 6 0.000194931 -0.000045262 0.002799431 7 1 0.000123692 -0.000548543 -0.000180646 8 1 0.000181321 0.000023239 0.000454282 9 1 0.000051635 -0.000047802 0.000147159 10 6 -0.002641071 -0.001488932 -0.005681380 11 6 -0.001183297 0.001511813 -0.002293010 12 1 -0.000017998 -0.000002582 0.000259278 13 1 0.000099378 0.000036707 0.000429634 14 1 0.000057925 0.000108656 -0.000178223 15 16 0.012322198 -0.010185716 0.006800287 16 8 -0.004903400 0.004974634 0.002728184 17 8 0.002424226 0.007464893 0.003981964 18 1 0.000257988 0.000214154 -0.000038505 19 1 -0.000137588 -0.000218728 -0.000597351 ------------------------------------------------------------------- Cartesian Forces: Max 0.012322198 RMS 0.003220690 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 = 0.003492695 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26825 NET REACTION COORDINATE UP TO THIS POINT = 4.57295 # 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 2.786534 -1.115645 -0.409443 2 6 0 1.590330 -1.546192 0.168789 3 6 0 0.625112 -0.605042 0.558489 4 6 0 0.908560 0.771803 0.433928 5 6 0 2.134313 1.196624 -0.092077 6 6 0 3.060273 0.251560 -0.541600 7 1 0 -1.106987 -0.591213 1.866619 8 1 0 3.508147 -1.849086 -0.767912 9 1 0 1.390338 -2.610013 0.278959 10 6 0 -0.768796 -0.981052 0.890495 11 6 0 -0.259252 1.696621 0.630206 12 1 0 2.347245 2.260000 -0.191913 13 1 0 3.990230 0.577629 -1.003836 14 1 0 -0.046035 2.751720 0.372543 15 16 0 -1.824425 -0.251116 -0.484325 16 8 0 -1.254412 1.327833 -0.348889 17 8 0 -3.190803 -0.585116 -0.110105 18 1 0 -0.697307 1.651348 1.642696 19 1 0 -0.945096 -2.066474 0.939321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396648 0.000000 3 C 2.422675 1.403309 0.000000 4 C 2.792942 2.430681 1.411227 0.000000 5 C 2.423366 2.808381 2.438632 1.399867 0.000000 6 C 1.400589 2.428435 2.806060 2.419128 1.397361 7 H 4.540373 3.327181 2.170613 2.823622 4.187944 8 H 1.089569 2.155731 3.408647 3.882182 3.408888 9 H 2.157868 1.088049 2.164167 3.419475 3.896364 10 C 3.787919 2.530953 1.481415 2.468700 3.759756 11 C 4.273936 3.761608 2.466758 1.502531 2.549676 12 H 3.411052 3.897451 3.425976 2.162458 1.089072 13 H 2.160872 3.412504 3.894046 3.406106 2.158445 14 H 4.857104 4.603395 3.428245 2.198884 2.718109 15 S 4.691904 3.710031 2.685694 3.059209 4.233369 16 O 4.722658 4.076833 2.844635 2.366520 3.400974 17 O 6.008296 4.884740 3.874096 4.352238 5.615317 18 H 4.899457 4.198803 2.831183 2.193975 3.351758 19 H 4.080233 2.700518 2.178616 3.427430 4.603732 6 7 8 9 10 6 C 0.000000 7 H 4.886291 0.000000 8 H 2.159751 5.460994 0.000000 9 H 3.413298 3.582297 2.481948 0.000000 10 C 4.269895 1.104158 4.668623 2.772968 0.000000 11 C 3.805336 2.735243 5.359111 4.625108 2.738123 12 H 2.159750 4.929369 4.308603 4.985421 4.624472 13 H 1.088486 5.965511 2.485359 4.308836 5.354093 14 H 4.090917 3.812227 5.924547 5.551586 3.837218 15 S 4.910829 2.481395 5.574070 4.059766 1.880769 16 O 4.451068 2.934782 5.740241 4.784927 2.665117 17 O 6.321564 2.872241 6.848815 5.023787 2.650299 18 H 4.566176 2.290646 5.979123 4.937332 2.738695 19 H 4.858949 1.749996 4.774230 2.487119 1.100729 11 12 13 14 15 11 C 0.000000 12 H 2.790538 0.000000 13 H 4.688319 2.487768 0.000000 14 H 1.106836 2.507626 4.786703 0.000000 15 S 2.735987 4.877913 5.896348 3.593593 0.000000 16 O 1.443944 3.723642 5.338355 2.002021 1.684143 17 O 3.787925 6.226665 7.329255 4.610530 1.455537 18 H 1.104118 3.606320 5.489080 1.802293 3.068222 19 H 3.837553 5.553159 5.926599 4.934018 2.468909 16 17 18 19 16 O 0.000000 17 O 2.732399 0.000000 18 H 2.093188 3.780425 0.000000 19 H 3.643691 2.887719 3.791878 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1918932 0.7313930 0.6075470 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9608167006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.chk" B after Tr= 0.000212 -0.000132 0.000111 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.693703645471E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-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=5.79D-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 0.000897753 -0.000014027 0.002516741 2 6 -0.000512877 -0.000561008 -0.000665865 3 6 -0.001749697 -0.000647952 -0.005048816 4 6 -0.002451873 -0.000381449 -0.004409649 5 6 -0.000962194 -0.000049925 0.000185062 6 6 0.000419478 -0.000039267 0.002698733 7 1 0.000140327 -0.000481089 -0.000098194 8 1 0.000203991 0.000025145 0.000454563 9 1 0.000026768 -0.000042074 0.000059854 10 6 -0.000867096 -0.002328879 -0.003234536 11 6 -0.000967300 0.001189213 -0.001981755 12 1 -0.000021534 -0.000007971 0.000174084 13 1 0.000129076 0.000022828 0.000449096 14 1 0.000017635 0.000074796 -0.000199566 15 16 0.008737567 -0.007403192 0.003280215 16 8 -0.005300883 0.003583133 0.002499187 17 8 0.002035039 0.007134449 0.003757938 18 1 0.000211980 0.000177413 -0.000048343 19 1 0.000013841 -0.000250145 -0.000388750 ------------------------------------------------------------------- Cartesian Forces: Max 0.008737567 RMS 0.002490112 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 = 0.003271378 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26828 NET REACTION COORDINATE UP TO THIS POINT = 4.84123 # 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 2.789515 -1.115724 -0.402588 2 6 0 1.589345 -1.547766 0.166533 3 6 0 0.621167 -0.606807 0.545935 4 6 0 0.902190 0.770743 0.422360 5 6 0 2.131785 1.196465 -0.092046 6 6 0 3.061840 0.251440 -0.534013 7 1 0 -1.102438 -0.606007 1.864904 8 1 0 3.515736 -1.848474 -0.753120 9 1 0 1.391106 -2.611597 0.279554 10 6 0 -0.769799 -0.988025 0.883191 11 6 0 -0.261926 1.699366 0.624752 12 1 0 2.346367 2.259906 -0.187625 13 1 0 3.995326 0.578459 -0.988592 14 1 0 -0.046117 2.753766 0.365303 15 16 0 -1.816515 -0.257882 -0.481990 16 8 0 -1.265790 1.334286 -0.343714 17 8 0 -3.187113 -0.570298 -0.102318 18 1 0 -0.690936 1.656791 1.641535 19 1 0 -0.943125 -2.074883 0.928363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396771 0.000000 3 C 2.420832 1.402398 0.000000 4 C 2.793080 2.431690 1.411343 0.000000 5 C 2.423894 2.809254 2.437371 1.399198 0.000000 6 C 1.400203 2.428198 2.803526 2.418349 1.397644 7 H 4.533060 3.319198 2.170367 2.827527 4.187930 8 H 1.089583 2.155729 3.407024 3.882354 3.409397 9 H 2.158356 1.088029 2.164012 3.420476 3.897181 10 C 3.786589 2.528334 1.481167 2.470056 3.760621 11 C 4.276850 3.765771 2.470728 1.502820 2.548835 12 H 3.411373 3.898318 3.425270 2.162253 1.089077 13 H 2.160471 3.412314 3.891603 3.405180 2.158359 14 H 4.858335 4.606238 3.430940 2.198845 2.716176 15 S 4.685906 3.699226 2.668459 3.044220 4.225666 16 O 4.738303 4.088811 2.849548 2.367400 3.409669 17 O 6.008972 4.882856 3.863232 4.335444 5.604661 18 H 4.896818 4.200536 2.836518 2.193062 3.344392 19 H 4.077256 2.696598 2.179106 3.429112 4.604130 6 7 8 9 10 6 C 0.000000 7 H 4.881724 0.000000 8 H 2.159552 5.452092 0.000000 9 H 3.413242 3.571203 2.482504 0.000000 10 C 4.269215 1.104693 4.667301 2.769454 0.000000 11 C 3.806132 2.749397 5.362502 4.629911 2.747143 12 H 2.160052 4.931592 4.308828 4.986213 4.626683 13 H 1.088568 5.960923 2.485047 4.308899 5.353864 14 H 4.090208 3.827884 5.926067 5.555185 3.846156 15 S 4.905146 2.477703 5.571032 4.050772 1.868808 16 O 4.465103 2.944387 5.758521 4.797661 2.672907 17 O 6.317517 2.866550 6.854595 5.027208 2.643696 18 H 4.559753 2.310732 5.976399 4.940550 2.752518 19 H 4.856960 1.749310 4.770753 2.481461 1.101518 11 12 13 14 15 11 C 0.000000 12 H 2.788791 0.000000 13 H 4.688657 2.487544 0.000000 14 H 1.107089 2.504717 4.785212 0.000000 15 S 2.733577 4.873962 5.893523 3.594752 0.000000 16 O 1.441857 3.732133 5.354108 2.001307 1.690390 17 O 3.773158 6.215846 7.327520 4.597165 1.456123 18 H 1.104406 3.596497 5.481006 1.802197 3.072827 19 H 3.847228 5.554870 5.924798 4.943430 2.460365 16 17 18 19 16 O 0.000000 17 O 2.716099 0.000000 18 H 2.091813 3.772512 0.000000 19 H 3.653043 2.891637 3.807572 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1959233 0.7332125 0.6077221 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0418375524 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704809510648E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-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=5.87D-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=6.86D-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 0.001134351 -0.000058383 0.002265454 2 6 -0.000160101 -0.000500724 -0.000870548 3 6 -0.001013294 -0.000612056 -0.003781147 4 6 -0.001966983 -0.000342087 -0.003679703 5 6 -0.000808808 -0.000091622 -0.000133423 6 6 0.000648072 -0.000007894 0.002574595 7 1 0.000137592 -0.000399664 -0.000059339 8 1 0.000210988 0.000029460 0.000418163 9 1 0.000020208 -0.000039989 -0.000018800 10 6 0.000027156 -0.002431224 -0.001968259 11 6 -0.000907367 0.000746673 -0.001822138 12 1 -0.000037310 -0.000009670 0.000083950 13 1 0.000142599 0.000023339 0.000448044 14 1 -0.000018169 0.000036641 -0.000212590 15 16 0.005933293 -0.005299801 0.001355116 16 8 -0.005153839 0.002444286 0.002321881 17 8 0.001552101 0.006608193 0.003406389 18 1 0.000178010 0.000137583 -0.000059191 19 1 0.000081502 -0.000233062 -0.000268453 ------------------------------------------------------------------- Cartesian Forces: Max 0.006608193 RMS 0.001984601 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 = 0.003179959 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26859 NET REACTION COORDINATE UP TO THIS POINT = 5.10983 # 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 2.793834 -1.115849 -0.395238 2 6 0 1.589340 -1.549428 0.163477 3 6 0 0.618584 -0.608877 0.534675 4 6 0 0.896149 0.769487 0.410832 5 6 0 2.129250 1.196156 -0.092914 6 6 0 3.064446 0.251462 -0.525416 7 1 0 -1.097320 -0.620541 1.863426 8 1 0 3.525059 -1.847632 -0.737288 9 1 0 1.392088 -2.613319 0.277637 10 6 0 -0.768972 -0.995962 0.877404 11 6 0 -0.264863 1.701209 0.618754 12 1 0 2.344590 2.259695 -0.185853 13 1 0 4.001989 0.579681 -0.970884 14 1 0 -0.047289 2.754802 0.356452 15 16 0 -1.810210 -0.263698 -0.480908 16 8 0 -1.278587 1.339441 -0.338064 17 8 0 -3.184007 -0.554104 -0.093959 18 1 0 -0.684527 1.661704 1.639882 19 1 0 -0.939314 -2.083896 0.918777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396767 0.000000 3 C 2.419395 1.401710 0.000000 4 C 2.793823 2.432913 1.411477 0.000000 5 C 2.424549 2.809888 2.436006 1.398694 0.000000 6 C 1.399898 2.427697 2.801110 2.417937 1.397890 7 H 4.526364 3.312220 2.170263 2.831277 4.187889 8 H 1.089585 2.155762 3.405878 3.883125 3.410007 9 H 2.158720 1.088029 2.163831 3.421560 3.897797 10 C 3.785178 2.525401 1.480746 2.471260 3.761195 11 C 4.280143 3.769879 2.474680 1.503092 2.548201 12 H 3.411738 3.898954 3.424465 2.162113 1.089092 13 H 2.160052 3.411854 3.889320 3.404615 2.158245 14 H 4.859933 4.608925 3.433582 2.198751 2.714521 15 S 4.683024 3.691243 2.655107 3.031015 4.219130 16 O 4.755663 4.101477 2.856024 2.369635 3.419647 17 O 6.011731 4.882806 3.854592 4.319073 5.594114 18 H 4.894437 4.202572 2.841676 2.192066 3.337163 19 H 4.074327 2.692625 2.179509 3.430558 4.604167 6 7 8 9 10 6 C 0.000000 7 H 4.877218 0.000000 8 H 2.159456 5.443883 0.000000 9 H 3.413011 3.561326 2.483126 0.000000 10 C 4.268379 1.104985 4.665970 2.765094 0.000000 11 C 3.807255 2.762737 5.366249 4.634328 2.756039 12 H 2.160207 4.933766 4.309028 4.986817 4.628615 13 H 1.088649 5.956240 2.484729 4.308786 5.353586 14 H 4.089902 3.842717 5.927928 5.558304 3.854925 15 S 4.902004 2.476176 5.571326 4.043615 1.861558 16 O 4.481154 2.953125 5.778566 4.809980 2.681637 17 O 6.314924 2.861823 6.862846 5.031809 2.640299 18 H 4.553251 2.330025 5.973859 4.944074 2.766169 19 H 4.854862 1.748924 4.767494 2.475234 1.101967 11 12 13 14 15 11 C 0.000000 12 H 2.787211 0.000000 13 H 4.689435 2.487105 0.000000 14 H 1.107339 2.502061 4.784310 0.000000 15 S 2.730973 4.870003 5.893472 3.594497 0.000000 16 O 1.440144 3.741316 5.372353 2.000424 1.695017 17 O 3.757100 6.204135 7.327551 4.581564 1.456497 18 H 1.104708 3.586983 5.472687 1.802256 3.077676 19 H 3.856413 5.556169 5.923000 4.952264 2.455748 16 17 18 19 16 O 0.000000 17 O 2.697355 0.000000 18 H 2.090224 3.763431 0.000000 19 H 3.662512 2.899060 3.822883 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2003766 0.7344008 0.6075842 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0901850027 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.714076238203E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-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 0.001321761 -0.000035964 0.002020846 2 6 0.000174827 -0.000430727 -0.000896105 3 6 -0.000505379 -0.000609227 -0.002844066 4 6 -0.001524018 -0.000365252 -0.003050431 5 6 -0.000660164 -0.000127406 -0.000348068 6 6 0.000834864 0.000056060 0.002409080 7 1 0.000122919 -0.000320978 -0.000050048 8 1 0.000208368 0.000034967 0.000369634 9 1 0.000029393 -0.000037926 -0.000067840 10 6 0.000369263 -0.002157353 -0.001440456 11 6 -0.000813472 0.000363362 -0.001663319 12 1 -0.000052542 -0.000008868 0.000010940 13 1 0.000143682 0.000030334 0.000429077 14 1 -0.000036221 0.000005175 -0.000207361 15 16 0.003766611 -0.003810545 0.000509575 16 8 -0.004674234 0.001578770 0.002081107 17 8 0.001046598 0.005932489 0.003011986 18 1 0.000152024 0.000099731 -0.000066758 19 1 0.000095721 -0.000196641 -0.000207793 ------------------------------------------------------------------- Cartesian Forces: Max 0.005932489 RMS 0.001614202 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 = 0.003651055 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26885 NET REACTION COORDINATE UP TO THIS POINT = 5.37868 # 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 2.799570 -1.115827 -0.387420 2 6 0 1.590546 -1.551108 0.160002 3 6 0 0.617172 -0.611335 0.524417 4 6 0 0.890666 0.767873 0.399477 5 6 0 2.126835 1.195710 -0.094593 6 6 0 3.068180 0.251776 -0.515976 7 1 0 -1.091938 -0.634390 1.861534 8 1 0 3.535980 -1.846403 -0.720798 9 1 0 1.393886 -2.615165 0.273773 10 6 0 -0.767208 -1.004023 0.871913 11 6 0 -0.267833 1.702049 0.612332 12 1 0 2.341852 2.259424 -0.186614 13 1 0 4.010032 0.581546 -0.951268 14 1 0 -0.049125 2.754785 0.346535 15 16 0 -1.805674 -0.268668 -0.480441 16 8 0 -1.291982 1.343304 -0.332193 17 8 0 -3.181854 -0.537105 -0.085211 18 1 0 -0.678006 1.665828 1.637769 19 1 0 -0.934794 -2.092784 0.909475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396739 0.000000 3 C 2.418433 1.401224 0.000000 4 C 2.794897 2.434103 1.411603 0.000000 5 C 2.425185 2.810237 2.434680 1.398308 0.000000 6 C 1.399649 2.427085 2.799074 2.417846 1.398107 7 H 4.520333 3.306252 2.170131 2.834549 4.187624 8 H 1.089579 2.155857 3.405201 3.884217 3.410612 9 H 2.158966 1.088042 2.163664 3.422569 3.898163 10 C 3.784220 2.522920 1.480360 2.472116 3.761442 11 C 4.283560 3.773752 2.478448 1.503366 2.547657 12 H 3.412060 3.899328 3.423644 2.161982 1.089123 13 H 2.159680 3.411312 3.887430 3.404362 2.158129 14 H 4.861625 4.611294 3.436038 2.198597 2.712953 15 S 4.683439 3.686344 2.645250 3.019755 4.214013 16 O 4.774010 4.114468 2.863436 2.372849 3.430240 17 O 6.016949 4.885093 3.848344 4.303871 5.584345 18 H 4.892089 4.204617 2.846491 2.190986 3.330049 19 H 4.072082 2.689324 2.179808 3.431583 4.603903 6 7 8 9 10 6 C 0.000000 7 H 4.872825 0.000000 8 H 2.159432 5.436455 0.000000 9 H 3.412669 3.552995 2.483693 0.000000 10 C 4.267724 1.105183 4.665164 2.761137 0.000000 11 C 3.808589 2.774635 5.370078 4.638347 2.763979 12 H 2.160251 4.935583 4.309189 4.987205 4.629991 13 H 1.088721 5.951508 2.484507 4.308585 5.353507 14 H 4.089813 3.856059 5.929849 5.560930 3.862681 15 S 4.901691 2.475484 5.574970 4.038820 1.856884 16 O 4.498468 2.960359 5.799522 4.821883 2.689833 17 O 6.314334 2.857801 6.873683 5.038313 2.639055 18 H 4.546655 2.347852 5.971288 4.947739 2.778956 19 H 4.853110 1.748721 4.765114 2.469767 1.102224 11 12 13 14 15 11 C 0.000000 12 H 2.785576 0.000000 13 H 4.690469 2.486524 0.000000 14 H 1.107581 2.499280 4.783725 0.000000 15 S 2.728155 4.866164 5.896353 3.593135 0.000000 16 O 1.438647 3.750362 5.392113 1.999411 1.698326 17 O 3.740574 6.192106 7.329710 4.564749 1.456755 18 H 1.105023 3.577747 5.464109 1.802389 3.082324 19 H 3.864439 5.556936 5.921631 4.959863 2.453100 16 17 18 19 16 O 0.000000 17 O 2.677416 0.000000 18 H 2.088477 3.753775 0.000000 19 H 3.670970 2.908404 3.837123 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2058933 0.7349213 0.6071015 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1134681302 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721879700276E-01 A.U. after 16 cycles NFock= 15 Conv=0.75D-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 0.001428718 0.000023101 0.001819708 2 6 0.000439132 -0.000356554 -0.000812700 3 6 -0.000192811 -0.000606297 -0.002231610 4 6 -0.001138895 -0.000399239 -0.002533255 5 6 -0.000502860 -0.000143619 -0.000460678 6 6 0.000952218 0.000133499 0.002200445 7 1 0.000107613 -0.000256646 -0.000052581 8 1 0.000200366 0.000040646 0.000326332 9 1 0.000045982 -0.000033699 -0.000086284 10 6 0.000447219 -0.001795512 -0.001249559 11 6 -0.000666729 0.000086753 -0.001483274 12 1 -0.000059497 -0.000007877 -0.000035091 13 1 0.000135614 0.000037826 0.000396434 14 1 -0.000039281 -0.000016365 -0.000188863 15 16 0.002044605 -0.002735123 0.000211825 16 8 -0.003991854 0.000961488 0.001787830 17 8 0.000570895 0.005159532 0.002639504 18 1 0.000132359 0.000067516 -0.000070013 19 1 0.000087206 -0.000159430 -0.000178169 ------------------------------------------------------------------- Cartesian Forces: Max 0.005159532 RMS 0.001322595 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 = 0.004431282 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26895 NET REACTION COORDINATE UP TO THIS POINT = 5.64763 # 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 2.806703 -1.115499 -0.379014 2 6 0 1.593037 -1.552747 0.156434 3 6 0 0.616650 -0.614190 0.514611 4 6 0 0.885877 0.765838 0.388263 5 6 0 2.124715 1.195184 -0.096892 6 6 0 3.073019 0.252496 -0.505883 7 1 0 -1.086314 -0.647646 1.858902 8 1 0 3.548459 -1.844669 -0.703477 9 1 0 1.396961 -2.617077 0.268820 10 6 0 -0.765038 -1.011900 0.865967 11 6 0 -0.270543 1.701958 0.605629 12 1 0 2.338419 2.259168 -0.189368 13 1 0 4.019225 0.584156 -0.930305 14 1 0 -0.051156 2.753837 0.336071 15 16 0 -1.803103 -0.272852 -0.480181 16 8 0 -1.305201 1.346003 -0.326374 17 8 0 -3.180929 -0.519864 -0.076089 18 1 0 -0.671249 1.669041 1.635252 19 1 0 -0.930158 -2.101323 0.899638 --------------------------------------------------------------------- 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 2.796018 2.435089 1.411710 0.000000 5 C 2.425687 2.810335 2.433523 1.398011 0.000000 6 C 1.399439 2.426502 2.797552 2.417976 1.398290 7 H 4.514724 3.300988 2.169867 2.837296 4.187106 8 H 1.089572 2.156001 3.404896 3.885355 3.411114 9 H 2.159119 1.088060 2.163528 3.423388 3.898295 10 C 3.783919 2.521204 1.480096 2.472665 3.761515 11 C 4.286844 3.777276 2.481922 1.503621 2.547080 12 H 3.412276 3.899470 3.422902 2.161844 1.089165 13 H 2.159389 3.410828 3.886043 3.404336 2.158031 14 H 4.863174 4.613274 3.438233 2.198384 2.711322 15 S 4.687281 3.684722 2.638433 3.010595 4.210676 16 O 4.792652 4.127425 2.871084 2.376577 3.440891 17 O 6.024805 4.889955 3.844402 4.290404 5.575992 18 H 4.889487 4.206401 2.850906 2.189840 3.322992 19 H 4.070740 2.686968 2.180006 3.432215 4.603508 6 7 8 9 10 6 C 0.000000 7 H 4.868522 0.000000 8 H 2.159441 5.429527 0.000000 9 H 3.412298 3.545938 2.484133 0.000000 10 C 4.267475 1.105359 4.665074 2.758155 0.000000 11 C 3.809961 2.785106 5.373741 4.641991 2.770799 12 H 2.160220 4.936979 4.309289 4.987388 4.630881 13 H 1.088779 5.946725 2.484404 4.308371 5.353799 14 H 4.089750 3.867899 5.931622 5.563117 3.869262 15 S 4.904408 2.474988 5.582086 4.036930 1.853614 16 O 4.516280 2.966138 5.820705 4.833419 2.696880 17 O 6.316100 2.854458 6.887190 5.047211 2.639337 18 H 4.539890 2.364178 5.968395 4.951307 2.790707 19 H 4.851945 1.748642 4.763807 2.465648 1.102379 11 12 13 14 15 11 C 0.000000 12 H 2.783736 0.000000 13 H 4.691555 2.485912 0.000000 14 H 1.107809 2.496167 4.783223 0.000000 15 S 2.725362 4.862910 5.902252 3.591160 0.000000 16 O 1.437307 3.758804 5.412454 1.998364 1.700662 17 O 3.724457 6.180538 7.334219 4.547799 1.456952 18 H 1.105338 3.568695 5.455236 1.802545 3.086600 19 H 3.871238 5.557284 5.920885 4.966168 2.451375 16 17 18 19 16 O 0.000000 17 O 2.657528 0.000000 18 H 2.086679 3.744128 0.000000 19 H 3.678018 2.918737 3.850170 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2127026 0.7347654 0.6062459 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1142224043 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.728462350525E-01 A.U. after 16 cycles NFock= 15 Conv=0.62D-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 0.001458592 0.000088623 0.001663051 2 6 0.000619534 -0.000281932 -0.000680634 3 6 -0.000016353 -0.000586933 -0.001850188 4 6 -0.000815673 -0.000416202 -0.002118429 5 6 -0.000340864 -0.000139809 -0.000487601 6 6 0.000998918 0.000203641 0.001964310 7 1 0.000095391 -0.000209894 -0.000058156 8 1 0.000188390 0.000045858 0.000293387 9 1 0.000062358 -0.000027896 -0.000083758 10 6 0.000420247 -0.001470666 -0.001191007 11 6 -0.000493044 -0.000090431 -0.001292959 12 1 -0.000057071 -0.000007436 -0.000055784 13 1 0.000121778 0.000042980 0.000355163 14 1 -0.000033874 -0.000028631 -0.000163909 15 16 0.000667085 -0.001914812 0.000150195 16 8 -0.003226324 0.000538523 0.001463787 17 8 0.000161201 0.004341539 0.002326904 18 1 0.000116870 0.000041650 -0.000069611 19 1 0.000072840 -0.000128173 -0.000164761 ------------------------------------------------------------------- Cartesian Forces: Max 0.004341539 RMS 0.001088848 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 = 0.005373712 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26894 NET REACTION COORDINATE UP TO THIS POINT = 5.91657 # 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 2.815128 -1.114774 -0.369885 2 6 0 1.596771 -1.554281 0.153017 3 6 0 0.616762 -0.617379 0.504770 4 6 0 0.881883 0.763412 0.377148 5 6 0 2.123086 1.194656 -0.099557 6 6 0 3.078864 0.253671 -0.495338 7 1 0 -1.080401 -0.660683 1.855367 8 1 0 3.562423 -1.842382 -0.684993 9 1 0 1.401533 -2.618975 0.263565 10 6 0 -0.762743 -1.019548 0.859108 11 6 0 -0.272741 1.701077 0.598786 12 1 0 2.334726 2.258985 -0.193340 13 1 0 4.029302 0.587490 -0.908569 14 1 0 -0.053010 2.752143 0.325512 15 16 0 -1.802691 -0.276221 -0.479899 16 8 0 -1.317553 1.347689 -0.320929 17 8 0 -3.181401 -0.503001 -0.066480 18 1 0 -0.664197 1.671279 1.632378 19 1 0 -0.925644 -2.109532 0.888573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396777 0.000000 3 C 2.417692 1.400690 0.000000 4 C 2.796977 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 4.509223 3.296023 2.169412 2.839671 4.186447 8 H 1.089568 2.156166 3.404863 3.886336 3.411456 9 H 2.159197 1.088077 2.163431 3.423956 3.898240 10 C 3.784264 2.520281 1.479977 2.473060 3.761615 11 C 4.289787 3.780362 2.485013 1.503827 2.546396 12 H 3.412361 3.899428 3.422313 2.161701 1.089212 13 H 2.159189 3.410476 3.885185 3.404448 2.157964 14 H 4.864447 4.614848 3.440117 2.198123 2.709584 15 S 4.694628 3.686511 2.634334 3.003715 4.209497 16 O 4.810943 4.139969 2.878341 2.380380 3.451148 17 O 6.035287 4.897377 3.842584 4.279122 5.569625 18 H 4.886394 4.207698 2.854874 2.188649 3.315978 19 H 4.070213 2.685503 2.180101 3.432566 4.603131 6 7 8 9 10 6 C 0.000000 7 H 4.864292 0.000000 8 H 2.159454 5.422699 0.000000 9 H 3.411959 3.539596 2.484413 0.000000 10 C 4.267734 1.105541 4.665659 2.756253 0.000000 11 C 3.811213 2.794498 5.377051 4.645257 2.776629 12 H 2.160145 4.938092 4.309313 4.987394 4.631494 13 H 1.088819 5.941914 2.484399 4.308188 5.354526 14 H 4.089596 3.878578 5.933140 5.564930 3.874804 15 S 4.910255 2.474466 5.592797 4.038352 1.851207 16 O 4.533848 2.970869 5.841513 4.844531 2.702612 17 O 6.320395 2.851765 6.903309 5.058613 2.640728 18 H 4.532912 2.379284 5.964926 4.954509 2.801465 19 H 4.851393 1.748658 4.763426 2.462909 1.102483 11 12 13 14 15 11 C 0.000000 12 H 2.781656 0.000000 13 H 4.692522 2.485365 0.000000 14 H 1.108017 2.492728 4.782672 0.000000 15 S 2.722869 4.860824 5.911167 3.589020 0.000000 16 O 1.436102 3.766415 5.432503 1.997360 1.702268 17 O 3.709561 6.170277 7.341153 4.531717 1.457116 18 H 1.105639 3.559801 5.446094 1.802697 3.090411 19 H 3.876983 5.557381 5.920737 4.971359 2.450093 16 17 18 19 16 O 0.000000 17 O 2.638888 0.000000 18 H 2.084944 3.734960 0.000000 19 H 3.683593 2.929421 3.862140 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2207738 0.7339463 0.6050025 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0926250347 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.734029248117E-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=5.75D-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 0.001425470 0.000140668 0.001535671 2 6 0.000722027 -0.000211098 -0.000540107 3 6 0.000076734 -0.000547974 -0.001604991 4 6 -0.000553031 -0.000408374 -0.001781868 5 6 -0.000186774 -0.000124014 -0.000453169 6 6 0.000990536 0.000252770 0.001725092 7 1 0.000085546 -0.000178861 -0.000064394 8 1 0.000172669 0.000049919 0.000268465 9 1 0.000073933 -0.000021702 -0.000071083 10 6 0.000359847 -0.001210787 -0.001183552 11 6 -0.000324304 -0.000191759 -0.001109535 12 1 -0.000048026 -0.000007196 -0.000058592 13 1 0.000105830 0.000045048 0.000310706 14 1 -0.000025365 -0.000033722 -0.000137707 15 16 -0.000397737 -0.001264806 0.000170522 16 8 -0.002480658 0.000261345 0.001127778 17 8 -0.000158930 0.003532219 0.002094452 18 1 0.000103040 0.000021654 -0.000066607 19 1 0.000059194 -0.000103330 -0.000161080 ------------------------------------------------------------------- Cartesian Forces: Max 0.003532219 RMS 0.000907702 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 = 0.006386111 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26889 NET REACTION COORDINATE UP TO THIS POINT = 6.18546 # 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 2.824624 -1.113645 -0.360002 2 6 0 1.601594 -1.555652 0.149917 3 6 0 0.617318 -0.620773 0.494628 4 6 0 0.878752 0.760701 0.366192 5 6 0 2.122121 1.194186 -0.102298 6 6 0 3.085549 0.255274 -0.484548 7 1 0 -1.074242 -0.673925 1.850831 8 1 0 3.577616 -1.839592 -0.665222 9 1 0 1.407537 -2.620773 0.258566 10 6 0 -0.760479 -1.026977 0.851052 11 6 0 -0.274273 1.699569 0.591931 12 1 0 2.331233 2.258912 -0.197748 13 1 0 4.039968 0.591411 -0.886633 14 1 0 -0.054455 2.749919 0.315246 15 16 0 -1.804525 -0.278700 -0.479499 16 8 0 -1.328479 1.348535 -0.316227 17 8 0 -3.183275 -0.487183 -0.056184 18 1 0 -0.656963 1.672508 1.629167 19 1 0 -0.921334 -2.117468 0.875682 --------------------------------------------------------------------- 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 2.426109 2.810013 2.432042 1.397626 0.000000 6 C 1.399118 2.425721 2.796141 2.418505 1.398522 7 H 4.503586 3.290995 2.168752 2.841916 4.185843 8 H 1.089567 2.156325 3.405017 3.887056 3.411622 9 H 2.159213 1.088092 2.163370 3.424260 3.898046 10 C 3.785119 2.520015 1.479988 2.473451 3.761891 11 C 4.292262 3.782951 2.487647 1.503961 2.545598 12 H 3.412316 3.899249 3.421911 2.161566 1.089256 13 H 2.159077 3.410275 3.884817 3.404631 2.157928 14 H 4.865407 4.616035 3.441660 2.197832 2.707791 15 S 4.705362 3.691669 2.632728 2.999254 4.210727 16 O 4.828304 4.151738 2.884751 2.383929 3.460669 17 O 6.048108 4.907044 3.842622 4.270325 5.565640 18 H 4.882713 4.208358 2.858340 2.187446 3.309089 19 H 4.070231 2.684686 2.180080 3.432746 4.602838 6 7 8 9 10 6 C 0.000000 7 H 4.860171 0.000000 8 H 2.159453 5.415633 0.000000 9 H 3.411684 3.533376 2.484527 0.000000 10 C 4.268481 1.105735 4.666744 2.755270 0.000000 11 C 3.812243 2.803257 5.379884 4.648114 2.781653 12 H 2.160049 4.939176 4.309262 4.987260 4.632033 13 H 1.088841 5.937164 2.484465 4.308050 5.355653 14 H 4.089322 3.888534 5.934381 5.566414 3.879498 15 S 4.919144 2.473853 5.606989 4.043190 1.849410 16 O 4.550516 2.975083 5.861376 4.855057 2.707069 17 O 6.327155 2.849491 6.921675 5.072162 2.642801 18 H 4.525785 2.393534 5.960766 4.957112 2.811298 19 H 4.851313 1.748746 4.763628 2.461257 1.102566 11 12 13 14 15 11 C 0.000000 12 H 2.779410 0.000000 13 H 4.693276 2.484934 0.000000 14 H 1.108202 2.489129 4.782047 0.000000 15 S 2.720878 4.860386 5.922917 3.587046 0.000000 16 O 1.435035 3.773104 5.451497 1.996440 1.703283 17 O 3.696515 6.162051 7.350390 4.517333 1.457262 18 H 1.105912 3.551169 5.436835 1.802836 3.093636 19 H 3.881877 5.557351 5.921004 4.975643 2.449001 16 17 18 19 16 O 0.000000 17 O 2.622546 0.000000 18 H 2.083374 3.726517 0.000000 19 H 3.687763 2.939827 3.873183 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2298979 0.7325165 0.6033873 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0491800782 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.738779272134E-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 0.001345722 0.000170897 0.001420755 2 6 0.000759885 -0.000148663 -0.000414931 3 6 0.000123217 -0.000494252 -0.001429823 4 6 -0.000348775 -0.000379549 -0.001502055 5 6 -0.000054157 -0.000104432 -0.000381686 6 6 0.000946553 0.000276127 0.001506198 7 1 0.000076636 -0.000159469 -0.000071015 8 1 0.000153989 0.000052200 0.000247290 9 1 0.000079115 -0.000015932 -0.000056170 10 6 0.000295663 -0.001009822 -0.001193478 11 6 -0.000184335 -0.000240769 -0.000947019 12 1 -0.000036078 -0.000006738 -0.000051412 13 1 0.000090850 0.000044363 0.000268149 14 1 -0.000017001 -0.000033916 -0.000113543 15 16 -0.001162368 -0.000751024 0.000198151 16 8 -0.001828877 0.000091664 0.000798407 17 8 -0.000377196 0.002785773 0.001946902 18 1 0.000089059 0.000006857 -0.000061858 19 1 0.000048098 -0.000083315 -0.000162862 ------------------------------------------------------------------- Cartesian Forces: Max 0.002785773 RMS 0.000775692 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 = 0.007337633 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26885 NET REACTION COORDINATE UP TO THIS POINT = 6.45431 # 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 2.834839 -1.112184 -0.349501 2 6 0 1.607234 -1.556822 0.147213 3 6 0 0.618179 -0.624210 0.484158 4 6 0 0.876489 0.757857 0.355562 5 6 0 2.121911 1.193809 -0.104823 6 6 0 3.092844 0.257206 -0.473686 7 1 0 -1.068003 -0.687671 1.845249 8 1 0 3.593556 -1.836431 -0.644409 9 1 0 1.414645 -2.622399 0.254103 10 6 0 -0.758333 -1.034176 0.841686 11 6 0 -0.275130 1.697612 0.585171 12 1 0 2.328314 2.258953 -0.201923 13 1 0 4.050916 0.595706 -0.864971 14 1 0 -0.055409 2.747382 0.305579 15 16 0 -1.808476 -0.280242 -0.478988 16 8 0 -1.337640 1.348739 -0.312634 17 8 0 -3.186339 -0.472984 -0.044970 18 1 0 -0.649838 1.672759 1.625621 19 1 0 -0.917255 -2.125147 0.860602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396940 0.000000 3 C 2.417992 1.400545 0.000000 4 C 2.798088 2.436213 1.411868 0.000000 5 C 2.426053 2.809694 2.431728 1.397528 0.000000 6 C 1.399006 2.425541 2.796127 2.418787 1.398568 7 H 4.497701 3.285673 2.167904 2.844252 4.185487 8 H 1.089567 2.156460 3.405291 3.887508 3.411633 9 H 2.159176 1.088105 2.163341 3.424330 3.897755 10 C 3.786277 2.520190 1.480096 2.473932 3.762393 11 C 4.294236 3.785028 2.489792 1.504023 2.544743 12 H 3.412170 3.898972 3.421680 2.161451 1.089294 13 H 2.159037 3.410201 3.884846 3.404846 2.157918 14 H 4.866097 4.616885 3.442854 2.197531 2.706056 15 S 4.719032 3.699846 2.633367 2.997192 4.214353 16 O 4.844283 4.162454 2.890092 2.387047 3.469248 17 O 6.062664 4.918331 3.844113 4.264032 5.564108 18 H 4.878522 4.208355 2.861271 2.186268 3.302487 19 H 4.070461 2.684207 2.179927 3.432827 4.602613 6 7 8 9 10 6 C 0.000000 7 H 4.856223 0.000000 8 H 2.159439 5.408159 0.000000 9 H 3.411474 3.526820 2.484497 0.000000 10 C 4.269594 1.105939 4.668086 2.754912 0.000000 11 C 3.813029 2.811765 5.382198 4.650531 2.786028 12 H 2.159942 4.940493 4.309153 4.987018 4.632623 13 H 1.088847 5.932595 2.484576 4.307952 5.357058 14 H 4.088975 3.898143 5.935382 5.567608 3.883515 15 S 4.930701 2.473131 5.624147 4.051127 1.848079 16 O 4.565804 2.979283 5.879802 4.864792 2.710412 17 O 6.336017 2.847168 6.941562 5.087090 2.645054 18 H 4.518688 2.407224 5.955991 4.958985 2.820252 19 H 4.851477 1.748884 4.764014 2.460256 1.102648 11 12 13 14 15 11 C 0.000000 12 H 2.777145 0.000000 13 H 4.693802 2.484629 0.000000 14 H 1.108361 2.485609 4.781401 0.000000 15 S 2.719465 4.861821 5.937065 3.585428 0.000000 16 O 1.434118 3.778884 5.468882 1.995622 1.703801 17 O 3.685608 6.156257 7.361546 4.505149 1.457405 18 H 1.106146 3.543010 5.427722 1.802962 3.096132 19 H 3.886088 5.557248 5.921433 4.979194 2.447949 16 17 18 19 16 O 0.000000 17 O 2.609215 0.000000 18 H 2.082040 3.718726 0.000000 19 H 3.690676 2.949313 3.883408 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2397368 0.7305844 0.6014613 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9864897600 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742900423526E-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 0.001236361 0.000180683 0.001307808 2 6 0.000749038 -0.000098192 -0.000316980 3 6 0.000144328 -0.000433905 -0.001288543 4 6 -0.000199367 -0.000338471 -0.001266884 5 6 0.000047901 -0.000085597 -0.000292669 6 6 0.000883176 0.000277033 0.001322340 7 1 0.000067938 -0.000147264 -0.000077647 8 1 0.000134195 0.000052312 0.000226760 9 1 0.000078507 -0.000011074 -0.000043429 10 6 0.000238780 -0.000855712 -0.001202166 11 6 -0.000084154 -0.000256328 -0.000813298 12 1 -0.000024240 -0.000005891 -0.000039937 13 1 0.000078407 0.000041742 0.000231146 14 1 -0.000010283 -0.000031272 -0.000093097 15 16 -0.001653092 -0.000361104 0.000203726 16 8 -0.001307382 -0.000004237 0.000493497 17 8 -0.000494242 0.002147307 0.001871837 18 1 0.000074458 -0.000003466 -0.000056195 19 1 0.000039668 -0.000066566 -0.000166271 ------------------------------------------------------------------- Cartesian Forces: Max 0.002147307 RMS 0.000684228 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 = 0.008113876 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26887 NET REACTION COORDINATE UP TO THIS POINT = 6.72318 # 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 2.845356 -1.110503 -0.338645 2 6 0 1.613354 -1.557782 0.144878 3 6 0 0.619239 -0.627543 0.473491 4 6 0 0.875004 0.755032 0.345448 5 6 0 2.122437 1.193532 -0.106879 6 6 0 3.100484 0.259340 -0.462862 7 1 0 -1.061914 -0.702022 1.838659 8 1 0 3.609654 -1.833064 -0.623086 9 1 0 1.422384 -2.623819 0.250187 10 6 0 -0.756347 -1.041117 0.831080 11 6 0 -0.275433 1.695378 0.578558 12 1 0 2.326175 2.259092 -0.205370 13 1 0 4.061872 0.600154 -0.843855 14 1 0 -0.055917 2.744719 0.296673 15 16 0 -1.814192 -0.280892 -0.478438 16 8 0 -1.344968 1.348491 -0.310420 17 8 0 -3.190205 -0.460702 -0.032645 18 1 0 -0.643194 1.672140 1.621727 19 1 0 -0.913416 -2.132549 0.843314 --------------------------------------------------------------------- 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 2.436082 1.411852 0.000000 5 C 2.425882 2.809319 2.431614 1.397487 0.000000 6 C 1.398925 2.425456 2.796408 2.419057 1.398575 7 H 4.491577 3.279981 2.166911 2.846812 4.185490 8 H 1.089565 2.156563 3.405634 3.887751 3.411534 9 H 2.159096 1.088115 2.163336 3.424227 3.897401 10 C 3.787524 2.520575 1.480253 2.474530 3.763087 11 C 4.295760 3.786640 2.491474 1.504027 2.543905 12 H 3.411961 3.898629 3.421570 2.161364 1.089324 13 H 2.159050 3.410209 3.885147 3.405078 2.157925 14 H 4.866596 4.617469 3.443727 2.197237 2.704489 15 S 4.734890 3.710396 2.635891 2.997282 4.220074 16 O 4.858629 4.171977 2.894363 2.389693 3.476829 17 O 6.078147 4.930443 3.846540 4.259916 5.564725 18 H 4.874028 4.207789 2.863691 2.185155 3.296340 19 H 4.070623 2.683791 2.179642 3.432847 4.602399 6 7 8 9 10 6 C 0.000000 7 H 4.852501 0.000000 8 H 2.159417 5.400277 0.000000 9 H 3.411314 3.519699 2.484361 0.000000 10 C 4.270904 1.106151 4.669448 2.754859 0.000000 11 C 3.813604 2.820272 5.384027 4.652512 2.789884 12 H 2.159829 4.942205 4.309007 4.986701 4.633309 13 H 1.088842 5.928299 2.484711 4.307880 5.358583 14 H 4.088627 3.907656 5.936200 5.568549 3.886998 15 S 4.944303 2.472289 5.643427 4.061481 1.847111 16 O 4.579469 2.983834 5.896468 4.873578 2.712882 17 O 6.346362 2.844228 6.962045 5.102455 2.646992 18 H 4.511833 2.420544 5.950828 4.960141 2.828373 19 H 4.851661 1.749048 4.764260 2.459493 1.102744 11 12 13 14 15 11 C 0.000000 12 H 2.775010 0.000000 13 H 4.694144 2.484428 0.000000 14 H 1.108496 2.482387 4.780811 0.000000 15 S 2.718578 4.865051 5.952974 3.584223 0.000000 16 O 1.433359 3.783850 5.484386 1.994910 1.703905 17 O 3.676703 6.152849 7.374015 4.495212 1.457558 18 H 1.106341 3.535527 5.419031 1.803078 3.097784 19 H 3.889749 5.557085 5.921798 4.982155 2.446847 16 17 18 19 16 O 0.000000 17 O 2.599084 0.000000 18 H 2.080968 3.711230 0.000000 19 H 3.692558 2.957388 3.892892 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2499130 0.7283036 0.5993229 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9095611355 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746550697755E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-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 0.001113227 0.000176774 0.001193949 2 6 0.000706021 -0.000060737 -0.000249222 3 6 0.000150557 -0.000374564 -0.001165941 4 6 -0.000097600 -0.000293870 -0.001070187 5 6 0.000117495 -0.000068814 -0.000199527 6 6 0.000811458 0.000263650 0.001176942 7 1 0.000059494 -0.000138712 -0.000083449 8 1 0.000115342 0.000050334 0.000205787 9 1 0.000073876 -0.000007348 -0.000034528 10 6 0.000192124 -0.000737614 -0.001198756 11 6 -0.000022706 -0.000252314 -0.000709673 12 1 -0.000014238 -0.000004706 -0.000027383 13 1 0.000068486 0.000038125 0.000201248 14 1 -0.000005586 -0.000027457 -0.000076830 15 16 -0.001920348 -0.000084763 0.000186956 16 8 -0.000916136 -0.000055999 0.000225847 17 8 -0.000524737 0.001640384 0.001843786 18 1 0.000059795 -0.000010121 -0.000050606 19 1 0.000033478 -0.000052249 -0.000168414 ------------------------------------------------------------------- Cartesian Forces: Max 0.001920348 RMS 0.000620663 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 = 0.008702397 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26895 NET REACTION COORDINATE UP TO THIS POINT = 6.99213 # 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 2.855808 -1.108708 -0.327721 2 6 0 1.619633 -1.558551 0.142802 3 6 0 0.620410 -0.630680 0.462793 4 6 0 0.874137 0.752334 0.335983 5 6 0 2.123584 1.193353 -0.108286 6 6 0 3.108228 0.261567 -0.452102 7 1 0 -1.056161 -0.716926 1.831173 8 1 0 3.625400 -1.829629 -0.601840 9 1 0 1.430292 -2.625033 0.246637 10 6 0 -0.754532 -1.047793 0.819442 11 6 0 -0.275375 1.693009 0.572088 12 1 0 2.324854 2.259313 -0.207770 13 1 0 4.072635 0.604593 -0.823325 14 1 0 -0.056103 2.742067 0.288530 15 16 0 -1.821207 -0.280792 -0.477924 16 8 0 -1.350612 1.347937 -0.309714 17 8 0 -3.194429 -0.450287 -0.019115 18 1 0 -0.637357 1.670825 1.617467 19 1 0 -0.909803 -2.139653 0.824096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397097 0.000000 3 C 2.418765 1.400637 0.000000 4 C 2.798393 2.435832 1.411803 0.000000 5 C 2.425653 2.808913 2.431617 1.397494 0.000000 6 C 1.398872 2.425420 2.796851 2.419317 1.398556 7 H 4.485289 3.273958 2.165824 2.849626 4.185863 8 H 1.089559 2.156635 3.406007 3.887865 3.411373 9 H 2.158987 1.088124 2.163348 3.424018 3.897011 10 C 3.788700 2.520986 1.480421 2.475228 3.763903 11 C 4.296927 3.787873 2.492771 1.503992 2.543142 12 H 3.411726 3.898247 3.421527 2.161303 1.089347 13 H 2.159096 3.410252 3.885596 3.405321 2.157943 14 H 4.866977 4.617862 3.444338 2.196960 2.703149 15 S 4.752102 3.722546 2.639860 2.999112 4.227423 16 O 4.871283 4.180287 2.897693 2.391898 3.483462 17 O 6.093777 4.942636 3.849386 4.257419 5.566935 18 H 4.869472 4.206841 2.865690 2.184133 3.290744 19 H 4.070547 2.683260 2.179241 3.432825 4.602141 6 7 8 9 10 6 C 0.000000 7 H 4.849013 0.000000 8 H 2.159396 5.392093 0.000000 9 H 3.411183 3.511990 2.484166 0.000000 10 C 4.272255 1.106369 4.670665 2.754858 0.000000 11 C 3.814022 2.828906 5.385455 4.654106 2.793343 12 H 2.159714 4.944345 4.308847 4.986338 4.634083 13 H 1.088831 5.924299 2.484857 4.307816 5.360093 14 H 4.088326 3.917205 5.936887 5.569281 3.890078 15 S 4.959249 2.471322 5.663901 4.073413 1.846413 16 O 4.591484 2.988939 5.911257 4.881336 2.714742 17 O 6.357492 2.840220 6.982278 5.117439 2.648261 18 H 4.505389 2.433603 5.945552 4.960720 2.835746 19 H 4.851713 1.749221 4.764187 2.458678 1.102855 11 12 13 14 15 11 C 0.000000 12 H 2.773097 0.000000 13 H 4.694360 2.484300 0.000000 14 H 1.108607 2.479580 4.780323 0.000000 15 S 2.718089 4.869798 5.969973 3.583395 0.000000 16 O 1.432753 3.788145 5.497996 1.994303 1.703676 17 O 3.669347 6.151423 7.387133 4.487188 1.457729 18 H 1.106499 3.528810 5.410946 1.803188 3.098543 19 H 3.892981 5.556857 5.921957 4.984659 2.445665 16 17 18 19 16 O 0.000000 17 O 2.591856 0.000000 18 H 2.080147 3.703529 0.000000 19 H 3.693660 2.963861 3.901718 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2601114 0.7258343 0.5970800 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8245528997 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.749846295342E-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 0.000988535 0.000166359 0.001080898 2 6 0.000645870 -0.000034744 -0.000208713 3 6 0.000147329 -0.000320958 -0.001057012 4 6 -0.000032991 -0.000251728 -0.000906777 5 6 0.000159000 -0.000053974 -0.000110298 6 6 0.000738139 0.000244555 0.001065168 7 1 0.000051701 -0.000131662 -0.000087632 8 1 0.000098664 0.000046853 0.000184671 9 1 0.000067134 -0.000004703 -0.000029477 10 6 0.000155181 -0.000646706 -0.001178971 11 6 0.000008302 -0.000238282 -0.000632342 12 1 -0.000006641 -0.000003356 -0.000015276 13 1 0.000060306 0.000034293 0.000178155 14 1 -0.000002695 -0.000023581 -0.000064432 15 16 -0.002027090 0.000093812 0.000160282 16 8 -0.000632375 -0.000085761 0.000000349 17 8 -0.000493265 0.001263685 0.001835212 18 1 0.000045908 -0.000013964 -0.000045910 19 1 0.000028987 -0.000040138 -0.000167895 ------------------------------------------------------------------- Cartesian Forces: Max 0.002027090 RMS 0.000573496 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 = 0.009188774 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26904 NET REACTION COORDINATE UP TO THIS POINT = 7.26117 # 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 2.865934 -1.106867 -0.316971 2 6 0 1.625829 -1.559163 0.140835 3 6 0 0.621625 -0.633588 0.452193 4 6 0 0.873714 0.749817 0.327224 5 6 0 2.125203 1.193270 -0.108941 6 6 0 3.115896 0.263826 -0.441381 7 1 0 -1.050837 -0.732266 1.822955 8 1 0 3.640455 -1.826205 -0.581147 9 1 0 1.438026 -2.626068 0.243184 10 6 0 -0.752876 -1.054222 0.807027 11 6 0 -0.275145 1.690599 0.565716 12 1 0 2.324270 2.259613 -0.208946 13 1 0 4.083081 0.608950 -0.803273 14 1 0 -0.056103 2.739497 0.281038 15 16 0 -1.829075 -0.280136 -0.477483 16 8 0 -1.354811 1.347151 -0.310525 17 8 0 -3.198635 -0.441438 -0.004393 18 1 0 -0.632538 1.669003 1.612818 19 1 0 -0.906390 -2.146461 0.803371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397146 0.000000 3 C 2.419200 1.400735 0.000000 4 C 2.798428 2.435530 1.411728 0.000000 5 C 2.425404 2.808496 2.431672 1.397539 0.000000 6 C 1.398841 2.425399 2.797358 2.419570 1.398519 7 H 4.478918 3.267695 2.164684 2.852662 4.186544 8 H 1.089550 2.156684 3.406385 3.887915 3.411187 9 H 2.158858 1.088133 2.163371 3.423757 3.896608 10 C 3.789713 2.521312 1.480572 2.475997 3.764778 11 C 4.297828 3.788822 2.493777 1.503937 2.542473 12 H 3.411489 3.897847 3.421508 2.161266 1.089365 13 H 2.159158 3.410299 3.886099 3.405569 2.157964 14 H 4.867281 4.618119 3.444751 2.196706 2.702036 15 S 4.769943 3.735585 2.644836 3.002238 4.235926 16 O 4.882308 4.187433 2.900235 2.393712 3.489242 17 O 6.108969 4.954378 3.852244 4.255948 5.570140 18 H 4.865063 4.205712 2.867386 2.183220 3.285713 19 H 4.070178 2.682537 2.178748 3.432771 4.601812 6 7 8 9 10 6 C 0.000000 7 H 4.845729 0.000000 8 H 2.159381 5.383738 0.000000 9 H 3.411065 3.503799 2.483947 0.000000 10 C 4.273543 1.106592 4.671653 2.754755 0.000000 11 C 3.814326 2.837715 5.386569 4.655384 2.796515 12 H 2.159598 4.946849 4.308688 4.985954 4.634925 13 H 1.088817 5.920561 2.485003 4.307752 5.361500 14 H 4.088082 3.926849 5.937469 5.569842 3.892872 15 S 4.974931 2.470242 5.684790 4.086161 1.845910 16 O 4.601949 2.994681 5.924197 4.888047 2.716218 17 O 6.368804 2.834929 7.001670 5.131524 2.648707 18 H 4.499446 2.446473 5.940407 4.960925 2.842487 19 H 4.851564 1.749389 4.763744 2.457666 1.102981 11 12 13 14 15 11 C 0.000000 12 H 2.771432 0.000000 13 H 4.694489 2.484216 0.000000 14 H 1.108697 2.477206 4.779937 0.000000 15 S 2.717860 4.875727 5.987504 3.582871 0.000000 16 O 1.432283 3.791904 5.509846 1.993794 1.703193 17 O 3.662977 6.151423 7.400332 4.480550 1.457919 18 H 1.106624 3.522833 5.403542 1.803294 3.098420 19 H 3.895892 5.556567 5.921859 4.986823 2.444403 16 17 18 19 16 O 0.000000 17 O 2.586978 0.000000 18 H 2.079547 3.695158 0.000000 19 H 3.694208 2.968834 3.909983 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2701258 0.7233084 0.5948236 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7371168892 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.752864924189E-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=7.97D-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 0.000870097 0.000154529 0.000971428 2 6 0.000579882 -0.000017286 -0.000189512 3 6 0.000138288 -0.000274962 -0.000960012 4 6 0.000005614 -0.000214798 -0.000770991 5 6 0.000179406 -0.000040624 -0.000029008 6 6 0.000667174 0.000225457 0.000978941 7 1 0.000044905 -0.000125098 -0.000089874 8 1 0.000084458 0.000042657 0.000164144 9 1 0.000059754 -0.000002905 -0.000027516 10 6 0.000126319 -0.000575937 -0.001143470 11 6 0.000018842 -0.000220339 -0.000575207 12 1 -0.000001307 -0.000002024 -0.000004227 13 1 0.000053175 0.000030736 0.000160573 14 1 -0.000001191 -0.000020192 -0.000055223 15 16 -0.002031056 0.000194964 0.000135752 16 8 -0.000427519 -0.000107063 -0.000184670 17 8 -0.000425940 0.000998858 0.001825865 18 1 0.000033383 -0.000015810 -0.000042417 19 1 0.000025717 -0.000030164 -0.000164576 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031056 RMS 0.000535276 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 = 0.009668854 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 7.53029 # 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 2.875585 -1.105008 -0.306564 2 6 0 1.631790 -1.559645 0.138826 3 6 0 0.622834 -0.636270 0.441768 4 6 0 0.873586 0.747493 0.319173 5 6 0 2.127152 1.193283 -0.108796 6 6 0 3.123371 0.266096 -0.430652 7 1 0 -1.045954 -0.747918 1.814181 8 1 0 3.654645 -1.822821 -0.561331 9 1 0 1.445382 -2.626958 0.239558 10 6 0 -0.751359 -1.060441 0.794088 11 6 0 -0.274889 1.688204 0.559385 12 1 0 2.324295 2.259996 -0.208818 13 1 0 4.093149 0.613216 -0.783540 14 1 0 -0.056033 2.737035 0.274040 15 16 0 -1.837451 -0.279123 -0.477117 16 8 0 -1.357803 1.346149 -0.312799 17 8 0 -3.202570 -0.433750 0.011422 18 1 0 -0.628840 1.666846 1.607764 19 1 0 -0.903136 -2.152995 0.781572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397173 0.000000 3 C 2.419629 1.400853 0.000000 4 C 2.798447 2.435218 1.411633 0.000000 5 C 2.425161 2.808080 2.431740 1.397610 0.000000 6 C 1.398829 2.425376 2.797869 2.419817 1.398471 7 H 4.472532 3.261293 2.163523 2.855860 4.187445 8 H 1.089539 2.156715 3.406757 3.887942 3.410998 9 H 2.158717 1.088141 2.163403 3.423479 3.896204 10 C 3.790533 2.521502 1.480694 2.476816 3.765673 11 C 4.298533 3.789567 2.494578 1.503873 2.541892 12 H 3.411264 3.897445 3.421489 2.161248 1.089378 13 H 2.159227 3.410333 3.886603 3.405817 2.157985 14 H 4.867523 4.618278 3.445022 2.196475 2.701116 15 S 4.787889 3.748967 2.650453 3.006283 4.245199 16 O 4.891807 4.193479 2.902115 2.395177 3.494266 17 O 6.123371 4.965371 3.854857 4.255008 5.573833 18 H 4.860949 4.204578 2.868898 2.182421 3.281209 19 H 4.069527 2.681612 2.178189 3.432694 4.601411 6 7 8 9 10 6 C 0.000000 7 H 4.842599 0.000000 8 H 2.159376 5.375323 0.000000 9 H 3.410951 3.495280 2.483727 0.000000 10 C 4.274719 1.106818 4.672393 2.754478 0.000000 11 C 3.814543 2.846707 5.387443 4.656419 2.799492 12 H 2.159483 4.949610 4.308537 4.985563 4.635813 13 H 1.088802 5.917027 2.485143 4.307682 5.362769 14 H 4.087877 3.936607 5.937951 5.570265 3.895478 15 S 4.990910 2.469065 5.705542 4.099139 1.845539 16 O 4.611000 3.001067 5.935382 4.893722 2.717470 17 O 6.379870 2.828362 7.019897 5.144479 2.648347 18 H 4.494033 2.459202 5.935570 4.960961 2.848714 19 H 4.851211 1.749548 4.762959 2.456412 1.103118 11 12 13 14 15 11 C 0.000000 12 H 2.769989 0.000000 13 H 4.694550 2.484156 0.000000 14 H 1.108768 2.475213 4.779622 0.000000 15 S 2.717776 4.882544 6.005179 3.582582 0.000000 16 O 1.431924 3.795230 5.520114 1.993376 1.702519 17 O 3.657084 6.152317 7.413205 4.474766 1.458125 18 H 1.106723 3.517500 5.396819 1.803395 3.097461 19 H 3.898573 5.556228 5.921517 4.988744 2.443080 16 17 18 19 16 O 0.000000 17 O 2.583858 0.000000 18 H 2.079133 3.685769 0.000000 19 H 3.694371 2.972596 3.917782 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2798481 0.7208164 0.5926178 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6514825078 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.755657076972E-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 0.000761908 0.000143893 0.000867721 2 6 0.000515207 -0.000005557 -0.000185115 3 6 0.000126203 -0.000236455 -0.000873682 4 6 0.000027398 -0.000183673 -0.000657326 5 6 0.000185515 -0.000028469 0.000042800 6 6 0.000600758 0.000208978 0.000910551 7 1 0.000039231 -0.000118666 -0.000090318 8 1 0.000072529 0.000038369 0.000144796 9 1 0.000052630 -0.000001662 -0.000027695 10 6 0.000103790 -0.000519834 -0.001095582 11 6 0.000017236 -0.000202050 -0.000532261 12 1 0.000002185 -0.000000828 0.000005564 13 1 0.000046714 0.000027651 0.000147022 14 1 -0.000000646 -0.000017440 -0.000048439 15 16 -0.001975399 0.000239613 0.000119759 16 8 -0.000277429 -0.000126656 -0.000334068 17 8 -0.000343567 0.000821281 0.001805286 18 1 0.000022448 -0.000016353 -0.000040036 19 1 0.000023290 -0.000022143 -0.000158976 ------------------------------------------------------------------- Cartesian Forces: Max 0.001975399 RMS 0.000502156 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 = 0.010202737 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 7.79946 # 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 2.884692 -1.103136 -0.296614 2 6 0 1.637436 -1.560022 0.136652 3 6 0 0.624004 -0.638750 0.431561 4 6 0 0.873641 0.745353 0.311807 5 6 0 2.129314 1.193398 -0.107838 6 6 0 3.130587 0.268384 -0.419875 7 1 0 -1.041471 -0.763772 1.805013 8 1 0 3.667906 -1.819473 -0.542595 9 1 0 1.452263 -2.627730 0.235539 10 6 0 -0.749960 -1.066491 0.780837 11 6 0 -0.274710 1.685848 0.553045 12 1 0 2.324795 2.260472 -0.207365 13 1 0 4.102812 0.617419 -0.763985 14 1 0 -0.055980 2.734679 0.267385 15 16 0 -1.846089 -0.277925 -0.476799 16 8 0 -1.359782 1.344912 -0.316448 17 8 0 -3.206084 -0.426822 0.028187 18 1 0 -0.626295 1.664486 1.602299 19 1 0 -0.900001 -2.159284 0.759081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397180 0.000000 3 C 2.420043 1.400985 0.000000 4 C 2.798467 2.434916 1.411524 0.000000 5 C 2.424933 2.807675 2.431804 1.397698 0.000000 6 C 1.398830 2.425343 2.798356 2.420055 1.398416 7 H 4.466180 3.254841 2.162362 2.859156 4.188483 8 H 1.089527 2.156733 3.407115 3.887963 3.410817 9 H 2.158570 1.088149 2.163442 3.423201 3.895808 10 C 3.791166 2.521549 1.480787 2.477669 3.766571 11 C 4.299090 3.790166 2.495235 1.503807 2.541378 12 H 3.411058 3.897048 3.421462 2.161244 1.089388 13 H 2.159297 3.410348 3.887081 3.406060 2.158003 14 H 4.867697 4.618355 3.445193 2.196267 2.700343 15 S 4.805594 3.762318 2.656439 3.010967 4.254967 16 O 4.899887 4.198483 2.903418 2.396321 3.498609 17 O 6.136812 4.975500 3.857097 4.254243 5.577641 18 H 4.857225 4.203576 2.870325 2.181738 3.277174 19 H 4.068641 2.680508 2.177587 3.432605 4.600953 6 7 8 9 10 6 C 0.000000 7 H 4.839581 0.000000 8 H 2.159379 5.366936 0.000000 9 H 3.410837 3.486588 2.483515 0.000000 10 C 4.275774 1.107047 4.672900 2.754016 0.000000 11 C 3.814685 2.855869 5.388128 4.657273 2.802342 12 H 2.159370 4.952521 4.308397 4.985177 4.636738 13 H 1.088788 5.913636 2.485276 4.307604 5.363900 14 H 4.087683 3.946473 5.938325 5.570569 3.897965 15 S 5.006895 2.467817 5.725805 4.111949 1.845259 16 O 4.618769 3.008067 5.944924 4.898384 2.718599 17 O 6.390420 2.820672 7.036833 5.156276 2.647301 18 H 4.489148 2.471821 5.931164 4.961003 2.854527 19 H 4.850685 1.749698 4.761891 2.454930 1.103260 11 12 13 14 15 11 C 0.000000 12 H 2.768725 0.000000 13 H 4.694551 2.484109 0.000000 14 H 1.108824 2.473530 4.779338 0.000000 15 S 2.717759 4.890023 6.022752 3.582468 0.000000 16 O 1.431656 3.798191 5.528967 1.993041 1.701707 17 O 3.651275 6.153670 7.425493 4.469391 1.458344 18 H 1.106798 3.512693 5.390743 1.803488 3.095723 19 H 3.901087 5.555859 5.920975 4.990492 2.441719 16 17 18 19 16 O 0.000000 17 O 2.581985 0.000000 18 H 2.078875 3.675147 0.000000 19 H 3.694259 2.975509 3.925194 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2892336 0.7184122 0.5905026 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5703811337 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758256786431E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-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 0.000665503 0.000135403 0.000771134 2 6 0.000455482 0.000002549 -0.000189776 3 6 0.000113032 -0.000204550 -0.000796769 4 6 0.000038904 -0.000157832 -0.000561273 5 6 0.000182491 -0.000017370 0.000104924 6 6 0.000539913 0.000195515 0.000854088 7 1 0.000034621 -0.000112298 -0.000089328 8 1 0.000062550 0.000034344 0.000126955 9 1 0.000046202 -0.000000736 -0.000029160 10 6 0.000086062 -0.000474345 -0.001039467 11 6 0.000009180 -0.000185202 -0.000498786 12 1 0.000004286 0.000000166 0.000014073 13 1 0.000040787 0.000025045 0.000136252 14 1 -0.000000720 -0.000015287 -0.000043400 15 16 -0.001888456 0.000246248 0.000113526 16 8 -0.000164974 -0.000146968 -0.000453218 17 8 -0.000259395 0.000707219 0.001770548 18 1 0.000013101 -0.000016115 -0.000038513 19 1 0.000021430 -0.000015786 -0.000151809 ------------------------------------------------------------------- Cartesian Forces: Max 0.001888456 RMS 0.000472420 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 = 0.010802494 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 8.06867 # 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 2.893236 -1.101245 -0.287190 2 6 0 1.642734 -1.560308 0.134225 3 6 0 0.625115 -0.641055 0.421592 4 6 0 0.873801 0.743378 0.305096 5 6 0 2.131600 1.193616 -0.106081 6 6 0 3.137508 0.270703 -0.409030 7 1 0 -1.037331 -0.779741 1.795591 8 1 0 3.680241 -1.816147 -0.525051 9 1 0 1.458640 -2.628406 0.230969 10 6 0 -0.748659 -1.072407 0.767447 11 6 0 -0.274669 1.683538 0.546662 12 1 0 2.325651 2.261053 -0.204600 13 1 0 4.112064 0.621594 -0.744509 14 1 0 -0.056007 2.732414 0.260951 15 16 0 -1.854827 -0.276678 -0.476492 16 8 0 -1.360900 1.343408 -0.321376 17 8 0 -3.209107 -0.420315 0.045739 18 1 0 -0.624885 1.662017 1.596428 19 1 0 -0.896948 -2.165356 0.736204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397170 0.000000 3 C 2.420438 1.401126 0.000000 4 C 2.798492 2.434630 1.411407 0.000000 5 C 2.424722 2.807282 2.431862 1.397798 0.000000 6 C 1.398841 2.425299 2.798813 2.420283 1.398355 7 H 4.459899 3.248410 2.161212 2.862497 4.189584 8 H 1.089514 2.156742 3.407458 3.887984 3.410645 9 H 2.158419 1.088156 2.163485 3.422931 3.895424 10 C 3.791634 2.521464 1.480857 2.478551 3.767466 11 C 4.299528 3.790656 2.495793 1.503741 2.540911 12 H 3.410868 3.896662 3.421427 2.161249 1.089396 13 H 2.159365 3.410346 3.887529 3.406295 2.158016 14 H 4.867796 4.618359 3.445290 2.196078 2.699674 15 S 4.822847 3.775396 2.662600 3.016092 4.265041 16 O 4.906646 4.202494 2.904196 2.397164 3.502335 17 O 6.149236 4.984754 3.858919 4.253421 5.581307 18 H 4.853949 4.202798 2.871739 2.181169 3.273553 19 H 4.067574 2.679262 2.176959 3.432512 4.600461 6 7 8 9 10 6 C 0.000000 7 H 4.836638 0.000000 8 H 2.159389 5.358639 0.000000 9 H 3.410723 3.477856 2.483313 0.000000 10 C 4.276720 1.107278 4.673207 2.753382 0.000000 11 C 3.814761 2.865173 5.388662 4.657991 2.805110 12 H 2.159259 4.955486 4.308267 4.984801 4.637694 13 H 1.088774 5.910339 2.485400 4.307518 5.364911 14 H 4.087473 3.956431 5.938582 5.570767 3.900380 15 S 5.022708 2.466523 5.745373 4.124341 1.845041 16 O 4.625371 3.015628 5.952931 4.902061 2.719658 17 O 6.400301 2.812078 7.052466 5.166996 2.645731 18 H 4.484777 2.484343 5.927261 4.961179 2.860001 19 H 4.850029 1.749839 4.760606 2.453258 1.103406 11 12 13 14 15 11 C 0.000000 12 H 2.767595 0.000000 13 H 4.694493 2.484069 0.000000 14 H 1.108867 2.472087 4.779051 0.000000 15 S 2.717755 4.898000 6.040076 3.582487 0.000000 16 O 1.431460 3.800837 5.536550 1.992784 1.700796 17 O 3.645278 6.155157 7.437043 4.464086 1.458572 18 H 1.106853 3.508306 5.385272 1.803572 3.093267 19 H 3.903478 5.555479 5.920287 4.992114 2.440342 16 17 18 19 16 O 0.000000 17 O 2.580962 0.000000 18 H 2.078751 3.663189 0.000000 19 H 3.693935 2.977918 3.932276 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2982713 0.7161241 0.5885005 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4953766183 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760688767131E-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=9.77D-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 0.000580765 0.000128912 0.000682424 2 6 0.000402305 0.000008319 -0.000199088 3 6 0.000099949 -0.000177949 -0.000728074 4 6 0.000044096 -0.000136575 -0.000479414 5 6 0.000174069 -0.000007413 0.000157640 6 6 0.000484810 0.000184693 0.000805519 7 1 0.000030904 -0.000106049 -0.000087297 8 1 0.000054214 0.000030727 0.000110760 9 1 0.000040622 0.000000043 -0.000031227 10 6 0.000071890 -0.000436587 -0.000979048 11 6 -0.000001795 -0.000170443 -0.000471524 12 1 0.000005385 0.000000932 0.000021357 13 1 0.000035346 0.000022833 0.000127353 14 1 -0.000001157 -0.000013638 -0.000039587 15 16 -0.001787240 0.000229522 0.000115283 16 8 -0.000079065 -0.000168098 -0.000546701 17 8 -0.000180281 0.000637010 0.001722985 18 1 0.000005232 -0.000015453 -0.000037609 19 1 0.000019951 -0.000010785 -0.000143752 ------------------------------------------------------------------- Cartesian Forces: Max 0.001787240 RMS 0.000445336 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 = 0.011453151 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 8.33789 # 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 2.901222 -1.099326 -0.278333 2 6 0 1.647679 -1.560513 0.131490 3 6 0 0.626158 -0.643210 0.411872 4 6 0 0.874014 0.741547 0.299007 5 6 0 2.133946 1.193939 -0.103552 6 6 0 3.144118 0.273067 -0.398107 7 1 0 -1.033475 -0.795753 1.786026 8 1 0 3.691684 -1.812828 -0.508757 9 1 0 1.464526 -2.629003 0.225753 10 6 0 -0.747442 -1.078216 0.754049 11 6 0 -0.274803 1.681270 0.540215 12 1 0 2.326763 2.261744 -0.200566 13 1 0 4.120901 0.625773 -0.725056 14 1 0 -0.056156 2.730221 0.254646 15 16 0 -1.863561 -0.275480 -0.476165 16 8 0 -1.361275 1.341609 -0.327478 17 8 0 -3.211612 -0.413966 0.063917 18 1 0 -0.624568 1.659507 1.590167 19 1 0 -0.893950 -2.171234 0.713178 --------------------------------------------------------------------- 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 2.799242 2.420499 1.398290 7 H 4.453715 3.242057 2.160081 2.865839 4.190696 8 H 1.089501 2.156742 3.407788 3.888005 3.410482 9 H 2.158266 1.088164 2.163533 3.422672 3.895055 10 C 3.791966 2.521268 1.480909 2.479460 3.768363 11 C 4.299869 3.791062 2.496280 1.503676 2.540472 12 H 3.410695 3.896289 3.421387 2.161261 1.089402 13 H 2.159431 3.410329 3.887949 3.406520 2.158025 14 H 4.867810 4.618292 3.445331 2.195906 2.699076 15 S 4.839526 3.788055 2.668808 3.021515 4.275289 16 O 4.912174 4.205564 2.904485 2.397723 3.505498 17 O 6.160648 4.993179 3.860324 4.252390 5.584657 18 H 4.851149 4.202306 2.873186 2.180709 3.270296 19 H 4.066376 2.677913 2.176321 3.432424 4.599956 6 7 8 9 10 6 C 0.000000 7 H 4.833746 0.000000 8 H 2.159405 5.350477 0.000000 9 H 3.410607 3.469189 2.483119 0.000000 10 C 4.277578 1.107509 4.673347 2.752606 0.000000 11 C 3.814775 2.874591 5.389071 4.658606 2.807824 12 H 2.159149 4.958430 4.308147 4.984436 4.638680 13 H 1.088761 5.907102 2.485515 4.307427 5.365826 14 H 4.087229 3.966456 5.938719 5.570869 3.902751 15 S 5.038238 2.465206 5.764135 4.136173 1.844867 16 O 4.630911 3.023685 5.959508 4.904791 2.720670 17 O 6.409429 2.802802 7.066843 5.176760 2.643793 18 H 4.480897 2.496772 5.923903 4.961578 2.865191 19 H 4.849284 1.749977 4.759162 2.451437 1.103551 11 12 13 14 15 11 C 0.000000 12 H 2.766559 0.000000 13 H 4.694379 2.484033 0.000000 14 H 1.108897 2.470827 4.778736 0.000000 15 S 2.717729 4.906350 6.057061 3.582602 0.000000 16 O 1.431322 3.803206 5.542990 1.992598 1.699817 17 O 3.638917 6.156538 7.447770 4.458609 1.458804 18 H 1.106891 3.504249 5.380366 1.803645 3.090147 19 H 3.905772 5.555107 5.919501 4.993637 2.438968 16 17 18 19 16 O 0.000000 17 O 2.580500 0.000000 18 H 2.078739 3.649867 0.000000 19 H 3.693430 2.980115 3.939068 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3069637 0.7139648 0.5866229 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4272454495 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762972326457E-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 0.000507027 0.000124062 0.000601963 2 6 0.000355785 0.000012568 -0.000209872 3 6 0.000087616 -0.000155723 -0.000666594 4 6 0.000045481 -0.000119032 -0.000409373 5 6 0.000162465 0.000001313 0.000201491 6 6 0.000435209 0.000175602 0.000762267 7 1 0.000027898 -0.000099995 -0.000084584 8 1 0.000047239 0.000027556 0.000096245 9 1 0.000035879 0.000000765 -0.000033425 10 6 0.000060357 -0.000404580 -0.000917503 11 6 -0.000013658 -0.000157794 -0.000448385 12 1 0.000005769 0.000001450 0.000027466 13 1 0.000030384 0.000020917 0.000119713 14 1 -0.000001792 -0.000012386 -0.000036629 15 16 -0.001681501 0.000200332 0.000122395 16 8 -0.000012712 -0.000189149 -0.000618183 17 8 -0.000108874 0.000595527 0.001665487 18 1 -0.000001289 -0.000014579 -0.000037132 19 1 0.000018717 -0.000006853 -0.000135346 ------------------------------------------------------------------- Cartesian Forces: Max 0.001681501 RMS 0.000420550 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 = 0.012133286 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 8.60712 # 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 2.908674 -1.097370 -0.270057 2 6 0 1.652283 -1.560646 0.128423 3 6 0 0.627127 -0.645239 0.402408 4 6 0 0.874244 0.739842 0.293502 5 6 0 2.136299 1.194364 -0.100294 6 6 0 3.150410 0.275486 -0.387115 7 1 0 -1.029853 -0.811756 1.776403 8 1 0 3.702288 -1.809504 -0.493722 9 1 0 1.469955 -2.629530 0.219853 10 6 0 -0.746296 -1.083939 0.740739 11 6 0 -0.275131 1.679040 0.533696 12 1 0 2.328046 2.262544 -0.195328 13 1 0 4.129325 0.629976 -0.705603 14 1 0 -0.056452 2.728081 0.248402 15 16 0 -1.872219 -0.274394 -0.475792 16 8 0 -1.361006 1.339493 -0.334640 17 8 0 -3.213591 -0.407586 0.082577 18 1 0 -0.625276 1.657003 1.583538 19 1 0 -0.890989 -2.176937 0.690173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397114 0.000000 3 C 2.421175 1.401423 0.000000 4 C 2.798545 2.434100 1.411161 0.000000 5 C 2.424341 2.806540 2.431964 1.398016 0.000000 6 C 1.398883 2.425190 2.799650 2.420702 1.398222 7 H 4.447647 3.235820 2.158975 2.869153 4.191781 8 H 1.089488 2.156736 3.408105 3.888022 3.410327 9 H 2.158110 1.088171 2.163585 3.422421 3.894699 10 C 3.792188 2.520985 1.480951 2.480393 3.769265 11 C 4.300127 3.791404 2.496713 1.503612 2.540049 12 H 3.410533 3.895928 3.421347 2.161276 1.089406 13 H 2.159494 3.410302 3.888348 3.406734 2.158028 14 H 4.867735 4.618154 3.445327 2.195751 2.698524 15 S 4.855569 3.800215 2.674974 3.027135 4.285611 16 O 4.916568 4.207749 2.904319 2.398018 3.508151 17 O 6.171084 5.000838 3.861332 4.251056 5.587576 18 H 4.848834 4.202131 2.874699 2.180353 3.267357 19 H 4.065088 2.676493 2.175680 3.432346 4.599455 6 7 8 9 10 6 C 0.000000 7 H 4.830890 0.000000 8 H 2.159425 5.342483 0.000000 9 H 3.410493 3.460663 2.482930 0.000000 10 C 4.278365 1.107740 4.673354 2.751716 0.000000 11 C 3.814733 2.884093 5.389377 4.659142 2.810501 12 H 2.159042 4.961303 4.308034 4.984084 4.639693 13 H 1.088748 5.903902 2.485622 4.307331 5.366665 14 H 4.086938 3.976524 5.938733 5.570882 3.905096 15 S 5.053417 2.463883 5.782042 4.147374 1.844725 16 O 4.635487 3.032167 5.964766 4.906623 2.721641 17 O 6.417765 2.793047 7.080033 5.185700 2.641624 18 H 4.477485 2.509113 5.921105 4.962257 2.870142 19 H 4.848488 1.750114 4.757605 2.449510 1.103693 11 12 13 14 15 11 C 0.000000 12 H 2.765589 0.000000 13 H 4.694213 2.484002 0.000000 14 H 1.108918 2.469707 4.778378 0.000000 15 S 2.717657 4.914971 6.073650 3.582781 0.000000 16 O 1.431232 3.805330 5.548402 1.992480 1.698792 17 O 3.632088 6.157643 7.457626 4.452800 1.459039 18 H 1.106913 3.500451 5.375982 1.803707 3.086422 19 H 3.907983 5.554754 5.918658 4.995079 2.437612 16 17 18 19 16 O 0.000000 17 O 2.580392 0.000000 18 H 2.078826 3.635214 0.000000 19 H 3.692755 2.982324 3.945605 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3153170 0.7119378 0.5848741 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3662638290 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765123219413E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-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 0.000443202 0.000120307 0.000529859 2 6 0.000315532 0.000015757 -0.000220065 3 6 0.000076334 -0.000137022 -0.000611466 4 6 0.000044455 -0.000104549 -0.000349447 5 6 0.000149166 0.000008678 0.000236999 6 6 0.000390639 0.000167537 0.000722756 7 1 0.000025434 -0.000094208 -0.000081482 8 1 0.000041386 0.000024820 0.000083389 9 1 0.000031890 0.000001476 -0.000035442 10 6 0.000050776 -0.000376965 -0.000857174 11 6 -0.000025239 -0.000146974 -0.000428085 12 1 0.000005652 0.000001721 0.000032464 13 1 0.000025886 0.000019210 0.000112939 14 1 -0.000002505 -0.000011433 -0.000034288 15 16 -0.001576573 0.000166173 0.000132423 16 8 0.000038463 -0.000208966 -0.000670498 17 8 -0.000045553 0.000571796 0.001601043 18 1 -0.000006590 -0.000013611 -0.000036939 19 1 0.000017646 -0.000003747 -0.000126986 ------------------------------------------------------------------- Cartesian Forces: Max 0.001601043 RMS 0.000397793 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 = 0.012826591 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 8.87636 # 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 2.915622 -1.095376 -0.262355 2 6 0 1.656569 -1.560713 0.125023 3 6 0 0.628019 -0.647159 0.393197 4 6 0 0.874464 0.738244 0.288540 5 6 0 2.138621 1.194884 -0.096362 6 6 0 3.156383 0.277961 -0.376067 7 1 0 -1.026424 -0.827714 1.766780 8 1 0 3.712114 -1.806167 -0.479916 9 1 0 1.474969 -2.629996 0.213273 10 6 0 -0.745213 -1.089592 0.727579 11 6 0 -0.275658 1.676843 0.527101 12 1 0 2.329432 2.263448 -0.188970 13 1 0 4.137342 0.634213 -0.686148 14 1 0 -0.056910 2.725979 0.242166 15 16 0 -1.880754 -0.273455 -0.475354 16 8 0 -1.360185 1.337053 -0.342743 17 8 0 -3.215049 -0.401047 0.101589 18 1 0 -0.626930 1.654540 1.576570 19 1 0 -0.888055 -2.182480 0.667303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397074 0.000000 3 C 2.421523 1.401575 0.000000 4 C 2.798566 2.433851 1.411038 0.000000 5 C 2.424165 2.806190 2.432017 1.398128 0.000000 6 C 1.398911 2.425130 2.800042 2.420892 1.398150 7 H 4.441706 3.229722 2.157895 2.872419 4.192816 8 H 1.089475 2.156725 3.408411 3.888034 3.410177 9 H 2.157953 1.088178 2.163640 3.422179 3.894357 10 C 3.792324 2.520632 1.480988 2.481349 3.770173 11 C 4.300315 3.791693 2.497108 1.503549 2.539632 12 H 3.410382 3.895580 3.421309 2.161295 1.089410 13 H 2.159556 3.410269 3.888733 3.406935 2.158028 14 H 4.867570 4.617950 3.445286 2.195609 2.698000 15 S 4.870949 3.811842 2.681041 3.032870 4.295932 16 O 4.919929 4.209116 2.903732 2.398071 3.510349 17 O 6.180589 5.007798 3.861966 4.249359 5.589988 18 H 4.846995 4.202286 2.876298 2.180092 3.264698 19 H 4.063744 2.675028 2.175046 3.432282 4.598971 6 7 8 9 10 6 C 0.000000 7 H 4.828062 0.000000 8 H 2.159447 5.334674 0.000000 9 H 3.410379 3.452328 2.482745 0.000000 10 C 4.279099 1.107970 4.673253 2.750739 0.000000 11 C 3.814642 2.893658 5.389598 4.659618 2.813154 12 H 2.158938 4.964072 4.307926 4.983743 4.640731 13 H 1.088736 5.900725 2.485721 4.307232 5.367446 14 H 4.086595 3.986619 5.938627 5.570812 3.907424 15 S 5.068202 2.462569 5.799086 4.157928 1.844608 16 O 4.639199 3.041003 5.968824 4.907619 2.722569 17 O 6.425291 2.782982 7.092116 5.193935 2.639327 18 H 4.474508 2.521381 5.918862 4.963245 2.874897 19 H 4.847666 1.750253 4.755973 2.447508 1.103830 11 12 13 14 15 11 C 0.000000 12 H 2.764662 0.000000 13 H 4.693998 2.483974 0.000000 14 H 1.108929 2.468692 4.777970 0.000000 15 S 2.717520 4.923775 6.089809 3.582994 0.000000 16 O 1.431183 3.807246 5.552900 1.992425 1.697739 17 O 3.624736 6.158347 7.466589 4.446560 1.459276 18 H 1.106921 3.496852 5.372080 1.803757 3.082148 19 H 3.910122 5.554431 5.917787 4.996449 2.436286 16 17 18 19 16 O 0.000000 17 O 2.580494 0.000000 18 H 2.078996 3.619305 0.000000 19 H 3.691912 2.984701 3.951920 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3233376 0.7100421 0.5832541 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3123932026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767154415699E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-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 0.000388153 0.000117211 0.000466002 2 6 0.000280857 0.000018162 -0.000228385 3 6 0.000066191 -0.000121243 -0.000562047 4 6 0.000041871 -0.000092521 -0.000298376 5 6 0.000135075 0.000014593 0.000264748 6 6 0.000350596 0.000159922 0.000685995 7 1 0.000023385 -0.000088757 -0.000078220 8 1 0.000036448 0.000022485 0.000072130 9 1 0.000028555 0.000002191 -0.000037088 10 6 0.000042713 -0.000352798 -0.000799530 11 6 -0.000035827 -0.000137599 -0.000409815 12 1 0.000005193 0.000001765 0.000036410 13 1 0.000021822 0.000017644 0.000106785 14 1 -0.000003215 -0.000010704 -0.000032406 15 16 -0.001475029 0.000131886 0.000143391 16 8 0.000077283 -0.000226522 -0.000705947 17 8 0.000010036 0.000558141 0.001532194 18 1 -0.000010787 -0.000012601 -0.000036911 19 1 0.000016679 -0.000001255 -0.000118931 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532194 RMS 0.000376775 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 = 0.013528134 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 9.14562 # 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 2.922103 -1.093344 -0.255203 2 6 0 1.660562 -1.560720 0.121306 3 6 0 0.628837 -0.648989 0.384234 4 6 0 0.874654 0.736736 0.284073 5 6 0 2.140879 1.195488 -0.091817 6 6 0 3.162044 0.280488 -0.364977 7 1 0 -1.023156 -0.843608 1.757193 8 1 0 3.721231 -1.802815 -0.467276 9 1 0 1.479617 -2.630404 0.206051 10 6 0 -0.744188 -1.095187 0.714607 11 6 0 -0.276380 1.674675 0.520430 12 1 0 2.330862 2.264444 -0.181592 13 1 0 4.144958 0.638486 -0.666699 14 1 0 -0.057533 2.723902 0.235895 15 16 0 -1.889137 -0.272679 -0.474842 16 8 0 -1.358894 1.334295 -0.351663 17 8 0 -3.215995 -0.394274 0.120846 18 1 0 -0.629432 1.652150 1.569294 19 1 0 -0.885142 -2.187876 0.644635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397028 0.000000 3 C 2.421860 1.401729 0.000000 4 C 2.798582 2.433608 1.410918 0.000000 5 C 2.423996 2.805853 2.432075 1.398240 0.000000 6 C 1.398941 2.425070 2.800425 2.421070 1.398077 7 H 4.435897 3.223774 2.156843 2.875630 4.193789 8 H 1.089463 2.156710 3.408708 3.888039 3.410030 9 H 2.157794 1.088185 2.163697 3.421944 3.894026 10 C 3.792391 2.520228 1.481025 2.482327 3.771090 11 C 4.300445 3.791942 2.497474 1.503487 2.539214 12 H 3.410238 3.895244 3.421277 2.161314 1.089413 13 H 2.159615 3.410232 3.889108 3.407126 2.158025 14 H 4.867317 4.617680 3.445214 2.195478 2.697492 15 S 4.885670 3.822932 2.686971 3.038653 4.306188 16 O 4.922365 4.209742 2.902763 2.397910 3.512151 17 O 6.189214 5.014121 3.862252 4.247262 5.591840 18 H 4.845609 4.202770 2.877993 2.179919 3.262277 19 H 4.062367 2.673538 2.174422 3.432235 4.598512 6 7 8 9 10 6 C 0.000000 7 H 4.825256 0.000000 8 H 2.159469 5.327059 0.000000 9 H 3.410267 3.444206 2.482561 0.000000 10 C 4.279793 1.108197 4.673067 2.749696 0.000000 11 C 3.814506 2.903275 5.389749 4.660049 2.815792 12 H 2.158836 4.966721 4.307823 4.983415 4.641791 13 H 1.088724 5.897564 2.485813 4.307131 5.368182 14 H 4.086196 3.996737 5.938407 5.570665 3.909744 15 S 5.082567 2.461273 5.815291 4.167851 1.844510 16 O 4.642151 3.050124 5.971809 4.907853 2.723449 17 O 6.432007 2.772738 7.103168 5.201568 2.636980 18 H 4.471928 2.533601 5.917150 4.964553 2.879500 19 H 4.846838 1.750397 4.754292 2.445459 1.103962 11 12 13 14 15 11 C 0.000000 12 H 2.763761 0.000000 13 H 4.693739 2.483950 0.000000 14 H 1.108933 2.467758 4.777506 0.000000 15 S 2.717304 4.932685 6.105517 3.583213 0.000000 16 O 1.431168 3.808990 5.556598 1.992429 1.696672 17 O 3.616844 6.158561 7.474654 4.439836 1.459514 18 H 1.106918 3.493400 5.368610 1.803794 3.077387 19 H 3.912200 5.554141 5.916909 4.997756 2.434998 16 17 18 19 16 O 0.000000 17 O 2.580705 0.000000 18 H 2.079235 3.602244 0.000000 19 H 3.690899 2.987347 3.958052 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3310315 0.7082731 0.5817596 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2653816696 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769076402590E-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 0.000340756 0.000114400 0.000410093 2 6 0.000251067 0.000019966 -0.000234176 3 6 0.000057173 -0.000107890 -0.000517695 4 6 0.000038294 -0.000082496 -0.000255174 5 6 0.000120794 0.000019037 0.000285317 6 6 0.000314589 0.000152413 0.000651351 7 1 0.000021660 -0.000083670 -0.000074977 8 1 0.000032250 0.000020504 0.000062381 9 1 0.000025767 0.000002905 -0.000038264 10 6 0.000035823 -0.000331392 -0.000745439 11 6 -0.000045024 -0.000129300 -0.000393043 12 1 0.000004504 0.000001609 0.000039364 13 1 0.000018154 0.000016174 0.000101093 14 1 -0.000003866 -0.000010135 -0.000030884 15 16 -0.001378400 0.000100293 0.000154252 16 8 0.000105722 -0.000241078 -0.000726507 17 8 0.000058943 0.000549429 0.001460577 18 1 -0.000013993 -0.000011571 -0.000036941 19 1 0.000015785 0.000000801 -0.000111330 ------------------------------------------------------------------- Cartesian Forces: Max 0.001460577 RMS 0.000357200 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 = 0.014251697 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 9.41488 # 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 2.928159 -1.091276 -0.248562 2 6 0 1.664292 -1.560673 0.117299 3 6 0 0.629580 -0.650741 0.375505 4 6 0 0.874797 0.735302 0.280048 5 6 0 2.143051 1.196162 -0.086728 6 6 0 3.167400 0.283060 -0.353859 7 1 0 -1.020023 -0.859438 1.747660 8 1 0 3.729712 -1.799447 -0.455712 9 1 0 1.483948 -2.630760 0.198243 10 6 0 -0.743214 -1.100738 0.701835 11 6 0 -0.277286 1.672534 0.513682 12 1 0 2.332288 2.265516 -0.173305 13 1 0 4.152186 0.642789 -0.647265 14 1 0 -0.058316 2.721841 0.229548 15 16 0 -1.897350 -0.272064 -0.474251 16 8 0 -1.357218 1.331232 -0.361272 17 8 0 -3.216439 -0.387228 0.140259 18 1 0 -0.632678 1.649859 1.561738 19 1 0 -0.882246 -2.193138 0.622192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396978 0.000000 3 C 2.422188 1.401882 0.000000 4 C 2.798591 2.433370 1.410801 0.000000 5 C 2.423831 2.805526 2.432140 1.398350 0.000000 6 C 1.398972 2.425011 2.800801 2.421237 1.398001 7 H 4.430214 3.217974 2.155819 2.878788 4.194700 8 H 1.089452 2.156691 3.408998 3.888038 3.409885 9 H 2.157635 1.088191 2.163755 3.421714 3.893707 10 C 3.792403 2.519783 1.481065 2.483326 3.772016 11 C 4.300528 3.792159 2.497821 1.503424 2.538790 12 H 3.410099 3.894919 3.421252 2.161334 1.089415 13 H 2.159673 3.410194 3.889476 3.407307 2.158019 14 H 4.866979 4.617348 3.445115 2.195356 2.696988 15 S 4.899754 3.833502 2.692742 3.044430 4.316330 16 O 4.923993 4.209711 2.901453 2.397565 3.513617 17 O 6.197012 5.019864 3.862208 4.244741 5.593101 18 H 4.844643 4.203569 2.879793 2.179822 3.260054 19 H 4.060973 2.672037 2.173812 3.432204 4.598080 6 7 8 9 10 6 C 0.000000 7 H 4.822468 0.000000 8 H 2.159492 5.319629 0.000000 9 H 3.410157 3.436298 2.482377 0.000000 10 C 4.280455 1.108423 4.672813 2.748603 0.000000 11 C 3.814332 2.912944 5.389844 4.660449 2.818427 12 H 2.158736 4.969249 4.307722 4.983096 4.642871 13 H 1.088712 5.894412 2.485899 4.307029 5.368882 14 H 4.085739 4.006882 5.938080 5.570448 3.912065 15 S 5.096505 2.460000 5.830701 4.177184 1.844426 16 O 4.644448 3.059466 5.973854 4.907409 2.724276 17 O 6.437923 2.762421 7.113267 5.208689 2.634636 18 H 4.469704 2.545815 5.915933 4.966177 2.883997 19 H 4.846016 1.750548 4.752581 2.443383 1.104087 11 12 13 14 15 11 C 0.000000 12 H 2.762871 0.000000 13 H 4.693441 2.483930 0.000000 14 H 1.108930 2.466883 4.776985 0.000000 15 S 2.716999 4.941632 6.120766 3.583413 0.000000 16 O 1.431183 3.810600 5.559611 1.992488 1.695602 17 O 3.608418 6.158226 7.481829 4.432609 1.459753 18 H 1.106905 3.490048 5.365520 1.803821 3.072203 19 H 3.914226 5.553885 5.916038 4.999004 2.433751 16 17 18 19 16 O 0.000000 17 O 2.580957 0.000000 18 H 2.079531 3.584152 0.000000 19 H 3.689713 2.990322 3.964045 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3384048 0.7066248 0.5803853 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2248399101 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770897376979E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-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 0.000299920 0.000111554 0.000361654 2 6 0.000225531 0.000021308 -0.000237168 3 6 0.000049228 -0.000096520 -0.000477837 4 6 0.000034135 -0.000074156 -0.000218960 5 6 0.000106740 0.000022057 0.000299261 6 6 0.000282139 0.000144857 0.000618403 7 1 0.000020190 -0.000078951 -0.000071877 8 1 0.000028646 0.000018829 0.000054036 9 1 0.000023433 0.000003598 -0.000038939 10 6 0.000029850 -0.000312207 -0.000695244 11 6 -0.000052619 -0.000121753 -0.000377394 12 1 0.000003673 0.000001286 0.000041411 13 1 0.000014846 0.000014774 0.000095762 14 1 -0.000004422 -0.000009669 -0.000029645 15 16 -0.001286944 0.000072810 0.000164244 16 8 0.000125300 -0.000252139 -0.000733969 17 8 0.000101718 0.000542279 0.001387437 18 1 -0.000016309 -0.000010527 -0.000036927 19 1 0.000014944 0.000002570 -0.000104248 ------------------------------------------------------------------- Cartesian Forces: Max 0.001387437 RMS 0.000338745 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 = 0.000000019 at pt 37 Maximum DWI gradient std dev = 0.015004719 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 9.68415 # 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 2.933832 -1.089177 -0.242380 2 6 0 1.667790 -1.560578 0.113037 3 6 0 0.630254 -0.652431 0.366990 4 6 0 0.874883 0.733928 0.276407 5 6 0 2.145117 1.196892 -0.081165 6 6 0 3.172468 0.285668 -0.342723 7 1 0 -1.017001 -0.875215 1.738184 8 1 0 3.737630 -1.796064 -0.445114 9 1 0 1.488011 -2.631065 0.189919 10 6 0 -0.742287 -1.106258 0.689257 11 6 0 -0.278362 1.670421 0.506855 12 1 0 2.333671 2.266647 -0.164224 13 1 0 4.159042 0.647113 -0.627851 14 1 0 -0.059248 2.719788 0.223088 15 16 0 -1.905386 -0.271600 -0.473578 16 8 0 -1.355235 1.327890 -0.371448 17 8 0 -3.216392 -0.379893 0.159759 18 1 0 -0.636559 1.647692 1.553933 19 1 0 -0.879367 -2.198278 0.599966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396926 0.000000 3 C 2.422509 1.402036 0.000000 4 C 2.798593 2.433136 1.410688 0.000000 5 C 2.423669 2.805209 2.432211 1.398460 0.000000 6 C 1.399004 2.424953 2.801174 2.421396 1.397924 7 H 4.424646 3.212308 2.154821 2.881902 4.195551 8 H 1.089441 2.156670 3.409281 3.888030 3.409742 9 H 2.157476 1.088198 2.163815 3.421489 3.893396 10 C 3.792372 2.519307 1.481109 2.484344 3.772950 11 C 4.300572 3.792354 2.498156 1.503362 2.538355 12 H 3.409964 3.894602 3.421233 2.161353 1.089416 13 H 2.159729 3.410154 3.889842 3.407480 2.158012 14 H 4.866560 4.616958 3.444994 2.195241 2.696481 15 S 4.913238 3.843587 2.698343 3.050157 4.326319 16 O 4.924933 4.209115 2.899849 2.397067 3.514810 17 O 6.204035 5.025080 3.861853 4.241784 5.593754 18 H 4.844056 4.204664 2.881703 2.179792 3.257988 19 H 4.059573 2.670537 2.173218 3.432188 4.597676 6 7 8 9 10 6 C 0.000000 7 H 4.819696 0.000000 8 H 2.159514 5.312369 0.000000 9 H 3.410049 3.428588 2.482193 0.000000 10 C 4.281091 1.108646 4.672503 2.747472 0.000000 11 C 3.814124 2.922674 5.389893 4.660826 2.821071 12 H 2.158639 4.971666 4.307624 4.982785 4.643968 13 H 1.088701 5.891266 2.485980 4.306926 5.369554 14 H 4.085226 4.017070 5.937651 5.570166 3.914394 15 S 5.110016 2.458754 5.845376 4.185982 1.844353 16 O 4.646196 3.068977 5.975097 4.906374 2.725046 17 O 6.443057 2.752107 7.122488 5.215371 2.632332 18 H 4.467784 2.558074 5.915164 4.968107 2.888439 19 H 4.845205 1.750707 4.750855 2.441295 1.104206 11 12 13 14 15 11 C 0.000000 12 H 2.761983 0.000000 13 H 4.693108 2.483912 0.000000 14 H 1.108921 2.466052 4.776406 0.000000 15 S 2.716597 4.950556 6.135562 3.583570 0.000000 16 O 1.431223 3.812117 5.562054 1.992595 1.694539 17 O 3.599484 6.157300 7.488130 4.424883 1.459993 18 H 1.106885 3.486752 5.362753 1.803837 3.066660 19 H 3.916211 5.553661 5.915179 5.000200 2.432550 16 17 18 19 16 O 0.000000 17 O 2.581203 0.000000 18 H 2.079871 3.565159 0.000000 19 H 3.688354 2.993659 3.969948 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3454641 0.7050896 0.5791238 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1902834616 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772623467714E-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 0.000264703 0.000108527 0.000320074 2 6 0.000203593 0.000022284 -0.000237333 3 6 0.000042273 -0.000086847 -0.000441948 4 6 0.000029738 -0.000067139 -0.000188937 5 6 0.000093122 0.000023759 0.000307233 6 6 0.000252869 0.000137114 0.000586799 7 1 0.000018933 -0.000074585 -0.000069007 8 1 0.000025521 0.000017406 0.000046966 9 1 0.000021475 0.000004256 -0.000039113 10 6 0.000024623 -0.000294806 -0.000648920 11 6 -0.000058506 -0.000114709 -0.000362531 12 1 0.000002759 0.000000838 0.000042623 13 1 0.000011846 0.000013422 0.000090716 14 1 -0.000004861 -0.000009270 -0.000028626 15 16 -0.001200733 0.000049974 0.000173098 16 8 0.000137264 -0.000259498 -0.000730047 17 8 0.000139073 0.000534573 0.001313435 18 1 -0.000017839 -0.000009474 -0.000036791 19 1 0.000014145 0.000004174 -0.000097691 ------------------------------------------------------------------- Cartesian Forces: Max 0.001313435 RMS 0.000321125 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 = 0.015814696 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.95343 # 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 2.939165 -1.087051 -0.236598 2 6 0 1.671085 -1.560440 0.108556 3 6 0 0.630860 -0.654069 0.358665 4 6 0 0.874901 0.732601 0.273090 5 6 0 2.147065 1.197664 -0.075198 6 6 0 3.177261 0.288301 -0.331575 7 1 0 -1.014071 -0.890965 1.728753 8 1 0 3.745055 -1.792667 -0.435358 9 1 0 1.491851 -2.631324 0.181152 10 6 0 -0.741403 -1.111758 0.676855 11 6 0 -0.279589 1.668336 0.499944 12 1 0 2.334979 2.267820 -0.154463 13 1 0 4.165545 0.651448 -0.608455 14 1 0 -0.060314 2.717738 0.216480 15 16 0 -1.913243 -0.271270 -0.472825 16 8 0 -1.353020 1.324295 -0.382074 17 8 0 -3.215866 -0.372275 0.179291 18 1 0 -0.640964 1.645670 1.545905 19 1 0 -0.876503 -2.203307 0.577924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396873 0.000000 3 C 2.422825 1.402188 0.000000 4 C 2.798589 2.432904 1.410579 0.000000 5 C 2.423508 2.804899 2.432289 1.398567 0.000000 6 C 1.399036 2.424897 2.801544 2.421546 1.397846 7 H 4.419177 3.206758 2.153847 2.884984 4.196354 8 H 1.089431 2.156646 3.409559 3.888016 3.409599 9 H 2.157316 1.088204 2.163875 3.421268 3.893093 10 C 3.792306 2.518805 1.481158 2.485382 3.773891 11 C 4.300585 3.792534 2.498488 1.503299 2.537907 12 H 3.409831 3.894292 3.421222 2.161372 1.089417 13 H 2.159784 3.410115 3.890205 3.407646 2.158003 14 H 4.866063 4.616514 3.444854 2.195131 2.695965 15 S 4.926171 3.853229 2.703770 3.055796 4.336124 16 O 4.925301 4.208043 2.897998 2.396449 3.515793 17 O 6.210336 5.029814 3.861202 4.238386 5.593791 18 H 4.843800 4.206030 2.883726 2.179816 3.256039 19 H 4.058177 2.669043 2.172639 3.432186 4.597297 6 7 8 9 10 6 C 0.000000 7 H 4.816936 0.000000 8 H 2.159535 5.305254 0.000000 9 H 3.409943 3.421047 2.482007 0.000000 10 C 4.281708 1.108867 4.672148 2.746312 0.000000 11 C 3.813887 2.932483 5.389907 4.661192 2.823737 12 H 2.158542 4.973988 4.307525 4.982481 4.645079 13 H 1.088689 5.888123 2.486056 4.306822 5.370201 14 H 4.084657 4.027326 5.937128 5.569823 3.916741 15 S 5.123114 2.457535 5.859385 4.194307 1.844287 16 O 4.647502 3.078612 5.975672 4.904838 2.725758 17 O 6.447435 2.741856 7.130900 5.221677 2.630090 18 H 4.466119 2.570440 5.914789 4.970325 2.892878 19 H 4.844410 1.750878 4.749123 2.439207 1.104319 11 12 13 14 15 11 C 0.000000 12 H 2.761086 0.000000 13 H 4.692742 2.483896 0.000000 14 H 1.108908 2.465250 4.775768 0.000000 15 S 2.716096 4.959408 6.149916 3.583664 0.000000 16 O 1.431284 3.813579 5.564039 1.992746 1.693491 17 O 3.590074 6.155759 7.493583 4.416680 1.460234 18 H 1.106860 3.483469 5.360249 1.803844 3.060821 19 H 3.918164 5.553467 5.914337 5.001349 2.431393 16 17 18 19 16 O 0.000000 17 O 2.581409 0.000000 18 H 2.080242 3.545399 0.000000 19 H 3.686820 2.997367 3.975814 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3522167 0.7036596 0.5779672 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1611742099 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774259028456E-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 0.000234215 0.000105170 0.000284666 2 6 0.000184732 0.000022960 -0.000234815 3 6 0.000036207 -0.000078552 -0.000409500 4 6 0.000025351 -0.000061200 -0.000164327 5 6 0.000080117 0.000024285 0.000309858 6 6 0.000226403 0.000129187 0.000556260 7 1 0.000017855 -0.000070542 -0.000066419 8 1 0.000022781 0.000016179 0.000041033 9 1 0.000019825 0.000004864 -0.000038815 10 6 0.000020004 -0.000278809 -0.000606214 11 6 -0.000062677 -0.000107986 -0.000348165 12 1 0.000001810 0.000000301 0.000043084 13 1 0.000009110 0.000012103 0.000085899 14 1 -0.000005169 -0.000008907 -0.000027766 15 16 -0.001119518 0.000031778 0.000180724 16 8 0.000142742 -0.000263140 -0.000716393 17 8 0.000171518 0.000525017 0.001238981 18 1 -0.000018687 -0.000008416 -0.000036467 19 1 0.000013381 0.000005709 -0.000091624 ------------------------------------------------------------------- Cartesian Forces: Max 0.001238981 RMS 0.000304092 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 = 0.016707391 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 10.22271 # 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 2.944199 -1.084904 -0.231156 2 6 0 1.674208 -1.560266 0.103892 3 6 0 0.631404 -0.655666 0.350502 4 6 0 0.874844 0.731309 0.270037 5 6 0 2.148885 1.198462 -0.068892 6 6 0 3.181798 0.290949 -0.320415 7 1 0 -1.011213 -0.906719 1.719348 8 1 0 3.752058 -1.789259 -0.426317 9 1 0 1.495512 -2.631540 0.172016 10 6 0 -0.740557 -1.117251 0.664600 11 6 0 -0.280949 1.666282 0.492945 12 1 0 2.336187 2.269017 -0.144132 13 1 0 4.171717 0.655784 -0.589071 14 1 0 -0.061496 2.715685 0.209691 15 16 0 -1.920927 -0.271053 -0.471992 16 8 0 -1.350642 1.320478 -0.393041 17 8 0 -3.214872 -0.364387 0.198817 18 1 0 -0.645787 1.643814 1.537678 19 1 0 -0.873654 -2.208236 0.556016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396818 0.000000 3 C 2.423137 1.402340 0.000000 4 C 2.798581 2.432674 1.410474 0.000000 5 C 2.423348 2.804595 2.432372 1.398673 0.000000 6 C 1.399068 2.424842 2.801913 2.421691 1.397767 7 H 4.413785 3.201298 2.152895 2.888053 4.197120 8 H 1.089422 2.156622 3.409833 3.887998 3.409456 9 H 2.157156 1.088210 2.163935 3.421051 3.892794 10 C 3.792209 2.518283 1.481214 2.486438 3.774840 11 C 4.300573 3.792706 2.498824 1.503237 2.537442 12 H 3.409698 3.893988 3.421216 2.161390 1.089418 13 H 2.159838 3.410076 3.890567 3.407806 2.157993 14 H 4.865494 4.616018 3.444698 2.195022 2.695433 15 S 4.938604 3.862474 2.709025 3.061319 4.345726 16 O 4.925214 4.206584 2.895947 2.395743 3.516625 17 O 6.215962 5.034108 3.860271 4.234548 5.593215 18 H 4.843829 4.207642 2.885865 2.179885 3.254166 19 H 4.056787 2.667562 2.172075 3.432194 4.596939 6 7 8 9 10 6 C 0.000000 7 H 4.814186 0.000000 8 H 2.159555 5.298255 0.000000 9 H 3.409837 3.413636 2.481821 0.000000 10 C 4.282306 1.109086 4.671754 2.745126 0.000000 11 C 3.813622 2.942394 5.389894 4.661554 2.826439 12 H 2.158446 4.976238 4.307427 4.982183 4.646204 13 H 1.088678 5.884979 2.486129 4.306718 5.370826 14 H 4.084032 4.037677 5.936516 5.569426 3.919115 15 S 5.135817 2.456343 5.872801 4.202225 1.844225 16 O 4.648464 3.088334 5.975711 4.902890 2.726413 17 O 6.451082 2.731712 7.138569 5.227659 2.627925 18 H 4.464657 2.582976 5.914753 4.972811 2.897365 19 H 4.843630 1.751060 4.747392 2.437127 1.104425 11 12 13 14 15 11 C 0.000000 12 H 2.760174 0.000000 13 H 4.692345 2.483881 0.000000 14 H 1.108891 2.464465 4.775071 0.000000 15 S 2.715492 4.968145 6.163849 3.583682 0.000000 16 O 1.431361 3.815022 5.565671 1.992934 1.692463 17 O 3.580228 6.153591 7.498214 4.408031 1.460476 18 H 1.106832 3.480162 5.357948 1.803843 3.054746 19 H 3.920098 5.553295 5.913510 5.002453 2.430279 16 17 18 19 16 O 0.000000 17 O 2.581554 0.000000 18 H 2.080635 3.524999 0.000000 19 H 3.685112 3.001445 3.981693 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3586700 0.7023265 0.5769069 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1369514657 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775806974490E-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=4.54D-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 0.000207682 0.000101417 0.000254691 2 6 0.000168457 0.000023383 -0.000229837 3 6 0.000030932 -0.000071384 -0.000379991 4 6 0.000021175 -0.000056105 -0.000144370 5 6 0.000067820 0.000023800 0.000307779 6 6 0.000202415 0.000121079 0.000526530 7 1 0.000016928 -0.000066775 -0.000064139 8 1 0.000020351 0.000015099 0.000036095 9 1 0.000018425 0.000005411 -0.000038085 10 6 0.000015877 -0.000263891 -0.000566748 11 6 -0.000065197 -0.000101453 -0.000334024 12 1 0.000000860 -0.000000290 0.000042878 13 1 0.000006597 0.000010810 0.000081261 14 1 -0.000005346 -0.000008560 -0.000027012 15 16 -0.001042906 0.000017901 0.000187139 16 8 0.000142787 -0.000263200 -0.000694587 17 8 0.000199452 0.000512871 0.001164324 18 1 -0.000018955 -0.000007361 -0.000035914 19 1 0.000012646 0.000007249 -0.000085990 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164324 RMS 0.000287452 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 = 0.017710042 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 10.49201 # 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 2.948975 -1.082743 -0.225989 2 6 0 1.677186 -1.560060 0.099082 3 6 0 0.631891 -0.657232 0.342474 4 6 0 0.874709 0.730040 0.267192 5 6 0 2.150572 1.199274 -0.062311 6 6 0 3.186097 0.293600 -0.309242 7 1 0 -1.008412 -0.922516 1.709944 8 1 0 3.758700 -1.785843 -0.417860 9 1 0 1.499032 -2.631714 0.162581 10 6 0 -0.739746 -1.122749 0.652457 11 6 0 -0.282423 1.664260 0.485854 12 1 0 2.337274 2.270223 -0.133335 13 1 0 4.177578 0.660108 -0.569689 14 1 0 -0.062775 2.713627 0.202692 15 16 0 -1.928446 -0.270930 -0.471080 16 8 0 -1.348166 1.316472 -0.404253 17 8 0 -3.213422 -0.356252 0.218309 18 1 0 -0.650928 1.642140 1.529273 19 1 0 -0.870818 -2.213074 0.534179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396763 0.000000 3 C 2.423445 1.402491 0.000000 4 C 2.798569 2.432445 1.410373 0.000000 5 C 2.423187 2.804294 2.432459 1.398777 0.000000 6 C 1.399099 2.424788 2.802282 2.421832 1.397687 7 H 4.408448 3.195900 2.151962 2.891128 4.197863 8 H 1.089413 2.156596 3.410104 3.887977 3.409313 9 H 2.156996 1.088216 2.163995 3.420836 3.892499 10 C 3.792088 2.517743 1.481277 2.487513 3.775794 11 C 4.300544 3.792875 2.499171 1.503175 2.536959 12 H 3.409566 3.893687 3.421216 2.161407 1.089419 13 H 2.159890 3.410038 3.890929 3.407962 2.157982 14 H 4.864856 4.615473 3.444530 2.194915 2.694883 15 S 4.950589 3.871372 2.714115 3.066702 4.355109 16 O 4.924777 4.204823 2.893740 2.394977 3.517361 17 O 6.220958 5.037997 3.859071 4.230276 5.592033 18 H 4.844093 4.209472 2.888119 2.179988 3.252334 19 H 4.055406 2.666095 2.171526 3.432210 4.596598 6 7 8 9 10 6 C 0.000000 7 H 4.811440 0.000000 8 H 2.159574 5.291336 0.000000 9 H 3.409732 3.406312 2.481634 0.000000 10 C 4.282890 1.109303 4.671326 2.743918 0.000000 11 C 3.813334 2.952434 5.389860 4.661919 2.829190 12 H 2.158351 4.978441 4.307328 4.981887 4.647341 13 H 1.088667 5.881830 2.486200 4.306614 5.371434 14 H 4.083353 4.048157 5.935822 5.568978 3.921524 15 S 5.148148 2.455177 5.885696 4.209802 1.844163 16 O 4.649175 3.098117 5.975335 4.900614 2.727015 17 O 6.454026 2.721709 7.145552 5.233360 2.625847 18 H 4.463346 2.595746 5.914999 4.975541 2.901949 19 H 4.842864 1.751255 4.745665 2.435064 1.104526 11 12 13 14 15 11 C 0.000000 12 H 2.759239 0.000000 13 H 4.691919 2.483866 0.000000 14 H 1.108871 2.463687 4.774317 0.000000 15 S 2.714788 4.976735 6.177385 3.583612 0.000000 16 O 1.431451 3.816478 5.567049 1.993151 1.691460 17 O 3.569987 6.150793 7.502054 4.398975 1.460719 18 H 1.106801 3.476795 5.355792 1.803836 3.048492 19 H 3.922022 5.553141 5.912698 5.003518 2.429206 16 17 18 19 16 O 0.000000 17 O 2.581622 0.000000 18 H 2.081039 3.504080 0.000000 19 H 3.683234 3.005886 3.987636 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3648309 0.7010821 0.5759342 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1170581587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777269126174E-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=9.31D-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 0.000184421 0.000097233 0.000229401 2 6 0.000154335 0.000023595 -0.000222666 3 6 0.000026354 -0.000065122 -0.000352936 4 6 0.000017368 -0.000051656 -0.000128330 5 6 0.000056291 0.000022476 0.000301622 6 6 0.000180608 0.000112827 0.000497387 7 1 0.000016130 -0.000063238 -0.000062170 8 1 0.000018173 0.000014123 0.000032008 9 1 0.000017227 0.000005889 -0.000036973 10 6 0.000012147 -0.000249764 -0.000530077 11 6 -0.000066183 -0.000095027 -0.000319873 12 1 -0.000000067 -0.000000904 0.000042091 13 1 0.000004270 0.000009537 0.000076760 14 1 -0.000005398 -0.000008215 -0.000026309 15 16 -0.000970456 0.000007870 0.000192389 16 8 0.000138401 -0.000259915 -0.000666126 17 8 0.000223186 0.000497763 0.001089637 18 1 -0.000018741 -0.000006323 -0.000035113 19 1 0.000011934 0.000008850 -0.000080721 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089637 RMS 0.000271064 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 = 0.018852705 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 10.76130 # 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 2.953527 -1.080571 -0.221038 2 6 0 1.680044 -1.559827 0.094159 3 6 0 0.632323 -0.658774 0.334550 4 6 0 0.874492 0.728787 0.264498 5 6 0 2.152121 1.200087 -0.055511 6 6 0 3.190175 0.296247 -0.298052 7 1 0 -1.005651 -0.938396 1.700511 8 1 0 3.765039 -1.782422 -0.409864 9 1 0 1.502446 -2.631850 0.152914 10 6 0 -0.738966 -1.128262 0.640388 11 6 0 -0.283992 1.662273 0.478663 12 1 0 2.338226 2.271421 -0.122166 13 1 0 4.183150 0.664412 -0.550296 14 1 0 -0.064130 2.711561 0.195458 15 16 0 -1.935810 -0.270879 -0.470091 16 8 0 -1.345648 1.312310 -0.415626 17 8 0 -3.211525 -0.347898 0.237746 18 1 0 -0.656297 1.640662 1.520711 19 1 0 -0.867994 -2.217825 0.512346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396708 0.000000 3 C 2.423753 1.402641 0.000000 4 C 2.798555 2.432217 1.410276 0.000000 5 C 2.423025 2.803994 2.432550 1.398881 0.000000 6 C 1.399129 2.424734 2.802651 2.421970 1.397607 7 H 4.403142 3.190533 2.151046 2.894230 4.198601 8 H 1.089404 2.156569 3.410373 3.887955 3.409168 9 H 2.156836 1.088222 2.164055 3.420622 3.892205 10 C 3.791943 2.517186 1.481347 2.488608 3.776754 11 C 4.300501 3.793048 2.499533 1.503113 2.536455 12 H 3.409432 3.893387 3.421219 2.161423 1.089420 13 H 2.159942 3.410000 3.891291 3.408116 2.157971 14 H 4.864153 4.614885 3.444351 2.194806 2.694311 15 S 4.962181 3.879970 2.719048 3.071929 4.364264 16 O 4.924088 4.202840 2.891420 2.394178 3.518048 17 O 6.225364 5.041512 3.857614 4.225577 5.590256 18 H 4.844547 4.211493 2.890490 2.180115 3.250508 19 H 4.054037 2.664646 2.170991 3.432230 4.596267 6 7 8 9 10 6 C 0.000000 7 H 4.808695 0.000000 8 H 2.159591 5.284463 0.000000 9 H 3.409626 3.399029 2.481446 0.000000 10 C 4.283461 1.109518 4.670868 2.742688 0.000000 11 C 3.813023 2.962631 5.389810 4.662292 2.832003 12 H 2.158255 4.980622 4.307227 4.981593 4.648489 13 H 1.088656 5.878672 2.486269 4.306509 5.372023 14 H 4.082621 4.058797 5.935051 5.568484 3.923979 15 S 5.160130 2.454036 5.898141 4.217099 1.844101 16 O 4.649719 3.107943 5.974656 4.898089 2.727567 17 O 6.456296 2.711873 7.151902 5.238813 2.623860 18 H 4.462140 2.608815 5.915474 4.978494 2.906672 19 H 4.842110 1.751464 4.743947 2.433021 1.104622 11 12 13 14 15 11 C 0.000000 12 H 2.758276 0.000000 13 H 4.691465 2.483852 0.000000 14 H 1.108850 2.462909 4.773506 0.000000 15 S 2.713985 4.985151 6.190547 3.583446 0.000000 16 O 1.431551 3.817976 5.568259 1.993392 1.690487 17 O 3.559394 6.147366 7.505132 4.389553 1.460964 18 H 1.106771 3.473338 5.353726 1.803824 3.042111 19 H 3.923946 5.552997 5.911899 5.004544 2.428171 16 17 18 19 16 O 0.000000 17 O 2.581605 0.000000 18 H 2.081447 3.482752 0.000000 19 H 3.681187 3.010676 3.993687 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3707051 0.6999189 0.5750410 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1009588865 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778646527696E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-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 0.000163855 0.000092620 0.000208054 2 6 0.000141977 0.000023629 -0.000213582 3 6 0.000022388 -0.000059584 -0.000327889 4 6 0.000014040 -0.000047684 -0.000115514 5 6 0.000045561 0.000020491 0.000291995 6 6 0.000160715 0.000104472 0.000468639 7 1 0.000015440 -0.000059877 -0.000060505 8 1 0.000016193 0.000013217 0.000028638 9 1 0.000016186 0.000006295 -0.000035530 10 6 0.000008727 -0.000236190 -0.000495743 11 6 -0.000065798 -0.000088654 -0.000305510 12 1 -0.000000951 -0.000001519 0.000040802 13 1 0.000002103 0.000008281 0.000072357 14 1 -0.000005337 -0.000007864 -0.000025609 15 16 -0.000901728 0.000001137 0.000196543 16 8 0.000130531 -0.000253592 -0.000632393 17 8 0.000242991 0.000479586 0.001015051 18 1 -0.000018137 -0.000005314 -0.000034063 19 1 0.000011243 0.000010549 -0.000075742 ------------------------------------------------------------------- Cartesian Forces: Max 0.001015051 RMS 0.000254834 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 = 0.020169831 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 11.03060 # 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 2.957888 -1.078396 -0.216245 2 6 0 1.682803 -1.559572 0.089154 3 6 0 0.632708 -0.660300 0.326704 4 6 0 0.874192 0.727540 0.261909 5 6 0 2.153532 1.200891 -0.048545 6 6 0 3.194048 0.298879 -0.286840 7 1 0 -1.002918 -0.954399 1.691018 8 1 0 3.771125 -1.778999 -0.402212 9 1 0 1.505783 -2.631951 0.143076 10 6 0 -0.738213 -1.133800 0.628354 11 6 0 -0.285637 1.660324 0.471370 12 1 0 2.339031 2.272601 -0.110714 13 1 0 4.188452 0.668684 -0.530878 14 1 0 -0.065542 2.709487 0.187969 15 16 0 -1.943031 -0.270879 -0.469026 16 8 0 -1.343137 1.308023 -0.427086 17 8 0 -3.209192 -0.339353 0.257116 18 1 0 -0.661812 1.639391 1.512010 19 1 0 -0.865180 -2.222493 0.490446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396653 0.000000 3 C 2.424059 1.402791 0.000000 4 C 2.798540 2.431990 1.410182 0.000000 5 C 2.422862 2.803694 2.432642 1.398983 0.000000 6 C 1.399157 2.424680 2.803021 2.422108 1.397527 7 H 4.397841 3.185169 2.150143 2.897380 4.199348 8 H 1.089396 2.156542 3.410641 3.887932 3.409022 9 H 2.156676 1.088228 2.164114 3.420411 3.891911 10 C 3.791778 2.516612 1.481425 2.489723 3.777719 11 C 4.300448 3.793228 2.499916 1.503051 2.535929 12 H 3.409296 3.893088 3.421225 2.161438 1.089421 13 H 2.159993 3.409962 3.891653 3.408268 2.157959 14 H 4.863392 4.614255 3.444164 2.194694 2.693714 15 S 4.973428 3.888312 2.723832 3.076987 4.373184 16 O 4.923237 4.200705 2.889024 2.393371 3.518731 17 O 6.229216 5.044677 3.855910 4.220463 5.587896 18 H 4.845148 4.213681 2.892976 2.180260 3.248658 19 H 4.052680 2.663215 2.170467 3.432250 4.595942 6 7 8 9 10 6 C 0.000000 7 H 4.805949 0.000000 8 H 2.159608 5.277600 0.000000 9 H 3.409521 3.391738 2.481257 0.000000 10 C 4.284020 1.109733 4.670383 2.741436 0.000000 11 C 3.812692 2.973013 5.389750 4.662681 2.834890 12 H 2.158159 4.982809 4.307125 4.981299 4.649648 13 H 1.088646 5.875503 2.486337 4.306404 5.372597 14 H 4.081838 4.069630 5.934209 5.567948 3.926485 15 S 5.171788 2.452916 5.910200 4.224174 1.844034 16 O 4.650171 3.117798 5.973776 4.895389 2.728074 17 O 6.457918 2.702222 7.157661 5.244044 2.621965 18 H 4.460996 2.622240 5.916128 4.981648 2.911576 19 H 4.841365 1.751687 4.742240 2.431005 1.104713 11 12 13 14 15 11 C 0.000000 12 H 2.757280 0.000000 13 H 4.690983 2.483836 0.000000 14 H 1.108829 2.462124 4.772639 0.000000 15 S 2.713087 4.993369 6.203361 3.583182 0.000000 16 O 1.431658 3.819538 5.569381 1.993651 1.689545 17 O 3.548491 6.143320 7.507477 4.379811 1.461210 18 H 1.106742 3.469763 5.351703 1.803810 3.035648 19 H 3.925876 5.552858 5.911108 5.005531 2.427168 16 17 18 19 16 O 0.000000 17 O 2.581500 0.000000 18 H 2.081851 3.461117 0.000000 19 H 3.678974 3.015800 3.999887 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3762970 0.6988299 0.5742194 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0881537733 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779939720995E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-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=6.96D-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 0.000145455 0.000087581 0.000189972 2 6 0.000131078 0.000023505 -0.000202876 3 6 0.000018945 -0.000054590 -0.000304441 4 6 0.000011233 -0.000044065 -0.000105262 5 6 0.000035679 0.000018005 0.000279462 6 6 0.000142499 0.000096089 0.000440121 7 1 0.000014840 -0.000056646 -0.000059128 8 1 0.000014374 0.000012354 0.000025851 9 1 0.000015268 0.000006630 -0.000033808 10 6 0.000005567 -0.000222975 -0.000463291 11 6 -0.000064213 -0.000082313 -0.000290779 12 1 -0.000001777 -0.000002115 0.000039103 13 1 0.000000073 0.000007044 0.000068017 14 1 -0.000005177 -0.000007506 -0.000024874 15 16 -0.000836284 -0.000002857 0.000199633 16 8 0.000120050 -0.000244587 -0.000594655 17 8 0.000259050 0.000458415 0.000940712 18 1 -0.000017228 -0.000004347 -0.000032776 19 1 0.000010568 0.000012377 -0.000070981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000940712 RMS 0.000238710 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 = 0.021698135 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 11.29991 # 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 2.962085 -1.076222 -0.211556 2 6 0 1.685483 -1.559299 0.084097 3 6 0 0.633047 -0.661813 0.318911 4 6 0 0.873808 0.726294 0.259378 5 6 0 2.154803 1.201676 -0.041458 6 6 0 3.197731 0.301489 -0.275601 7 1 0 -1.000201 -0.970566 1.681430 8 1 0 3.777000 -1.775580 -0.394797 9 1 0 1.509069 -2.632019 0.133124 10 6 0 -0.737484 -1.139371 0.616318 11 6 0 -0.287344 1.658415 0.463970 12 1 0 2.339682 2.273750 -0.099056 13 1 0 4.193499 0.672917 -0.511424 14 1 0 -0.066993 2.707406 0.180211 15 16 0 -1.950120 -0.270913 -0.467883 16 8 0 -1.340678 1.303641 -0.438573 17 8 0 -3.206430 -0.330650 0.276411 18 1 0 -0.667403 1.638335 1.503187 19 1 0 -0.862374 -2.227080 0.468410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396598 0.000000 3 C 2.424366 1.402940 0.000000 4 C 2.798525 2.431764 1.410090 0.000000 5 C 2.422696 2.803392 2.432735 1.399085 0.000000 6 C 1.399185 2.424625 2.803390 2.422246 1.397446 7 H 4.392524 3.179776 2.149252 2.900599 4.200122 8 H 1.089388 2.156515 3.410908 3.887910 3.408874 9 H 2.156516 1.088234 2.164173 3.420200 3.891615 10 C 3.791593 2.516023 1.481509 2.490859 3.778690 11 C 4.300391 3.793420 2.500324 1.502991 2.535379 12 H 3.409158 3.892786 3.421232 2.161453 1.089422 13 H 2.160043 3.409923 3.892015 3.408421 2.157947 14 H 4.862575 4.613587 3.443970 2.194579 2.693091 15 S 4.984374 3.896439 2.728480 3.081867 4.381867 16 O 4.922302 4.198484 2.886587 2.392575 3.519444 17 O 6.232540 5.047512 3.853966 4.214945 5.584969 18 H 4.845858 4.216011 2.895576 2.180415 3.246759 19 H 4.051335 2.661805 2.169953 3.432265 4.595617 6 7 8 9 10 6 C 0.000000 7 H 4.803199 0.000000 8 H 2.159624 5.270713 0.000000 9 H 3.409414 3.384393 2.481068 0.000000 10 C 4.284567 1.109946 4.669870 2.740160 0.000000 11 C 3.812342 2.983608 5.389684 4.663088 2.837860 12 H 2.158061 4.985031 4.307020 4.981003 4.650818 13 H 1.088635 5.872322 2.486405 4.306298 5.373155 14 H 4.081007 4.080687 5.933302 5.567374 3.929051 15 S 5.183144 2.451818 5.921931 4.231078 1.843962 16 O 4.650594 3.127676 5.972784 4.892578 2.728543 17 O 6.458915 2.692771 7.162865 5.249072 2.620163 18 H 4.459876 2.636074 5.916914 4.984980 2.916693 19 H 4.840627 1.751925 4.740546 2.429020 1.104801 11 12 13 14 15 11 C 0.000000 12 H 2.756247 0.000000 13 H 4.690475 2.483819 0.000000 14 H 1.108807 2.461327 4.771719 0.000000 15 S 2.712100 5.001374 6.215849 3.582817 0.000000 16 O 1.431768 3.821182 5.570480 1.993921 1.688639 17 O 3.537319 6.138666 7.509113 4.369794 1.461457 18 H 1.106716 3.466048 5.349678 1.803793 3.029143 19 H 3.927818 5.552716 5.910323 5.006480 2.426196 16 17 18 19 16 O 0.000000 17 O 2.581306 0.000000 18 H 2.082246 3.439264 0.000000 19 H 3.676600 3.021242 4.006271 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3816088 0.6978089 0.5734627 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0781855375 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781148969190E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-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 0.000128827 0.000082168 0.000174484 2 6 0.000121317 0.000023256 -0.000190843 3 6 0.000015958 -0.000050030 -0.000282238 4 6 0.000009010 -0.000040676 -0.000096996 5 6 0.000026619 0.000015171 0.000264590 6 6 0.000125762 0.000087722 0.000411703 7 1 0.000014310 -0.000053499 -0.000058019 8 1 0.000012680 0.000011515 0.000023543 9 1 0.000014442 0.000006892 -0.000031850 10 6 0.000002622 -0.000209972 -0.000432282 11 6 -0.000061622 -0.000076000 -0.000275563 12 1 -0.000002531 -0.000002677 0.000037061 13 1 -0.000001831 0.000005830 0.000063720 14 1 -0.000004934 -0.000007139 -0.000024070 15 16 -0.000773725 -0.000004646 0.000201655 16 8 0.000107760 -0.000233290 -0.000554026 17 8 0.000271519 0.000434459 0.000866778 18 1 -0.000016093 -0.000003433 -0.000031277 19 1 0.000009910 0.000014351 -0.000066371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000866778 RMS 0.000222672 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 = 0.023483831 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 11.56921 # 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 2.966141 -1.074056 -0.206924 2 6 0 1.688100 -1.559012 0.079015 3 6 0 0.633345 -0.663319 0.311150 4 6 0 0.873342 0.725045 0.256869 5 6 0 2.155936 1.202435 -0.034292 6 6 0 3.201235 0.304069 -0.264331 7 1 0 -0.997491 -0.986934 1.671716 8 1 0 3.782700 -1.772170 -0.387522 9 1 0 1.512325 -2.632057 0.123110 10 6 0 -0.736778 -1.144981 0.604241 11 6 0 -0.289096 1.656551 0.456461 12 1 0 2.340170 2.274860 -0.087264 13 1 0 4.198307 0.677100 -0.491924 14 1 0 -0.068465 2.705317 0.172173 15 16 0 -1.957089 -0.270963 -0.466665 16 8 0 -1.338307 1.299194 -0.450033 17 8 0 -3.203245 -0.321822 0.295626 18 1 0 -0.673007 1.637501 1.494256 19 1 0 -0.859577 -2.231583 0.446171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396542 0.000000 3 C 2.424673 1.403090 0.000000 4 C 2.798513 2.431538 1.409999 0.000000 5 C 2.422528 2.803087 2.432827 1.399187 0.000000 6 C 1.399211 2.424568 2.803761 2.422387 1.397365 7 H 4.387169 3.174329 2.148370 2.903907 4.200940 8 H 1.089380 2.156488 3.411177 3.887890 3.408725 9 H 2.156356 1.088241 2.164231 3.419989 3.891316 10 C 3.791389 2.515416 1.481600 2.492017 3.779666 11 C 4.300332 3.793628 2.500761 1.502930 2.534805 12 H 3.409016 3.892482 3.421239 2.161467 1.089424 13 H 2.160094 3.409883 3.892377 3.408575 2.157935 14 H 4.861708 4.612884 3.443771 2.194459 2.692441 15 S 4.995059 3.904388 2.733000 3.086563 4.390310 16 O 4.921351 4.196234 2.884141 2.391809 3.520219 17 O 6.235362 5.050032 3.851790 4.209037 5.581489 18 H 4.846643 4.218463 2.898287 2.180573 3.244789 19 H 4.050003 2.660417 2.169447 3.432272 4.595285 6 7 8 9 10 6 C 0.000000 7 H 4.800444 0.000000 8 H 2.159640 5.263770 0.000000 9 H 3.409305 3.376949 2.480878 0.000000 10 C 4.285103 1.110158 4.669330 2.738859 0.000000 11 C 3.811975 2.994441 5.389615 4.663518 2.840922 12 H 2.157963 4.987313 4.306913 4.980705 4.652000 13 H 1.088625 5.869128 2.486473 4.306191 5.373697 14 H 4.080131 4.091996 5.932337 5.566765 3.931682 15 S 5.194219 2.450738 5.933386 4.237858 1.843884 16 O 4.651043 3.137571 5.971759 4.889718 2.728979 17 O 6.459308 2.683533 7.167540 5.253909 2.618453 18 H 4.458747 2.650366 5.917793 4.988471 2.922054 19 H 4.839890 1.752179 4.738865 2.427070 1.104885 11 12 13 14 15 11 C 0.000000 12 H 2.755174 0.000000 13 H 4.689940 2.483799 0.000000 14 H 1.108787 2.460513 4.770747 0.000000 15 S 2.711028 5.009151 6.228030 3.582354 0.000000 16 O 1.431880 3.822921 5.571612 1.994198 1.687768 17 O 3.525917 6.133418 7.510063 4.359548 1.461704 18 H 1.106694 3.462177 5.347615 1.803775 3.022634 19 H 3.929776 5.552564 5.909539 5.007386 2.425249 16 17 18 19 16 O 0.000000 17 O 2.581025 0.000000 18 H 2.082628 3.417275 0.000000 19 H 3.674065 3.026984 4.012867 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3866408 0.6968507 0.5727644 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0706429974 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782274427829E-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 0.000113622 0.000076425 0.000161013 2 6 0.000112462 0.000022899 -0.000177752 3 6 0.000013354 -0.000045798 -0.000260975 4 6 0.000007372 -0.000037432 -0.000090181 5 6 0.000018402 0.000012122 0.000247872 6 6 0.000110334 0.000079444 0.000383311 7 1 0.000013837 -0.000050395 -0.000057155 8 1 0.000011079 0.000010691 0.000021603 9 1 0.000013679 0.000007085 -0.000029713 10 6 -0.000000157 -0.000197059 -0.000402352 11 6 -0.000058213 -0.000069728 -0.000259798 12 1 -0.000003208 -0.000003194 0.000034750 13 1 -0.000003621 0.000004642 0.000059439 14 1 -0.000004629 -0.000006766 -0.000023173 15 16 -0.000713734 -0.000004754 0.000202680 16 8 0.000094366 -0.000220112 -0.000511502 17 8 0.000280585 0.000408034 0.000793375 18 1 -0.000014797 -0.000002583 -0.000029596 19 1 0.000009266 0.000016481 -0.000061848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793375 RMS 0.000206724 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 = 0.025591222 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 11.83851 # 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 2.970075 -1.071902 -0.202304 2 6 0 1.690668 -1.558714 0.073933 3 6 0 0.633606 -0.664819 0.303400 4 6 0 0.872794 0.723788 0.254346 5 6 0 2.156931 1.203161 -0.027084 6 6 0 3.204571 0.306611 -0.253029 7 1 0 -0.994780 -1.003538 1.661841 8 1 0 3.788255 -1.768774 -0.380299 9 1 0 1.515568 -2.632068 0.113084 10 6 0 -0.736091 -1.150634 0.592092 11 6 0 -0.290880 1.654733 0.448842 12 1 0 2.340494 2.275923 -0.075400 13 1 0 4.202886 0.681226 -0.472374 14 1 0 -0.069940 2.703223 0.163849 15 16 0 -1.963946 -0.271013 -0.465371 16 8 0 -1.336056 1.294708 -0.461425 17 8 0 -3.199644 -0.312900 0.314758 18 1 0 -0.678571 1.636895 1.485234 19 1 0 -0.856787 -2.235998 0.423666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396487 0.000000 3 C 2.424982 1.403240 0.000000 4 C 2.798504 2.431313 1.409910 0.000000 5 C 2.422358 2.802777 2.432917 1.399289 0.000000 6 C 1.399236 2.424510 2.804131 2.422530 1.397284 7 H 4.381756 3.168801 2.147495 2.907324 4.201818 8 H 1.089372 2.156461 3.411447 3.887873 3.408574 9 H 2.156195 1.088247 2.164289 3.419779 3.891012 10 C 3.791165 2.514792 1.481699 2.493199 3.780649 11 C 4.300274 3.793854 2.501230 1.502871 2.534206 12 H 3.408872 3.892173 3.421245 2.161481 1.089426 13 H 2.160143 3.409842 3.892739 3.408731 2.157923 14 H 4.860796 4.612151 3.443568 2.194334 2.691765 15 S 5.005516 3.912189 2.737402 3.091071 4.398513 16 O 4.920442 4.194005 2.881714 2.391086 3.521078 17 O 6.237698 5.052247 3.849388 4.202752 5.577472 18 H 4.847472 4.221016 2.901108 2.180729 3.242731 19 H 4.048682 2.659051 2.168949 3.432266 4.594941 6 7 8 9 10 6 C 0.000000 7 H 4.797684 0.000000 8 H 2.159655 5.256743 0.000000 9 H 3.409194 3.369363 2.480687 0.000000 10 C 4.285629 1.110370 4.668763 2.737529 0.000000 11 C 3.811592 3.005537 5.389547 4.663974 2.844085 12 H 2.157862 4.989682 4.306803 4.980402 4.653194 13 H 1.088614 5.865922 2.486543 4.306083 5.374225 14 H 4.079211 4.103582 5.931318 5.566125 3.934382 15 S 5.205028 2.449675 5.944607 4.244551 1.843797 16 O 4.651565 3.147485 5.970768 4.886859 2.729387 17 O 6.459114 2.674517 7.171709 5.258559 2.616831 18 H 4.457579 2.665158 5.918728 4.992103 2.927683 19 H 4.839153 1.752448 4.737201 2.425160 1.104966 11 12 13 14 15 11 C 0.000000 12 H 2.754058 0.000000 13 H 4.689380 2.483777 0.000000 14 H 1.108768 2.459679 4.769728 0.000000 15 S 2.709878 5.016689 6.239923 3.581796 0.000000 16 O 1.431991 3.824764 5.572823 1.994475 1.686934 17 O 3.514324 6.127590 7.510348 4.349117 1.461953 18 H 1.106676 3.458134 5.345480 1.803758 3.016150 19 H 3.931752 5.552396 5.908754 5.008247 2.424325 16 17 18 19 16 O 0.000000 17 O 2.580664 0.000000 18 H 2.082992 3.395220 0.000000 19 H 3.671371 3.033010 4.019700 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3913914 0.6959507 0.5721194 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0651639828 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783316273029E-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 0.000099584 0.000070435 0.000149042 2 6 0.000104272 0.000022466 -0.000163876 3 6 0.000011077 -0.000041846 -0.000240388 4 6 0.000006311 -0.000034256 -0.000084384 5 6 0.000011015 0.000008979 0.000229806 6 6 0.000096083 0.000071299 0.000354888 7 1 0.000013412 -0.000047308 -0.000056512 8 1 0.000009550 0.000009874 0.000019939 9 1 0.000012959 0.000007213 -0.000027442 10 6 -0.000002791 -0.000184141 -0.000373172 11 6 -0.000054174 -0.000063529 -0.000243464 12 1 -0.000003800 -0.000003658 0.000032233 13 1 -0.000005306 0.000003489 0.000055159 14 1 -0.000004274 -0.000006389 -0.000022169 15 16 -0.000655994 -0.000003675 0.000202706 16 8 0.000080486 -0.000205445 -0.000467926 17 8 0.000286356 0.000379526 0.000720680 18 1 -0.000013397 -0.000001807 -0.000027768 19 1 0.000008632 0.000018772 -0.000057353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000720680 RMS 0.000190891 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 = 0.028100867 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 12.10782 # 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 2.973902 -1.069768 -0.197660 2 6 0 1.693196 -1.558409 0.068875 3 6 0 0.633833 -0.666315 0.295647 4 6 0 0.872166 0.722522 0.251784 5 6 0 2.157790 1.203849 -0.019866 6 6 0 3.207748 0.309111 -0.241692 7 1 0 -0.992065 -1.020412 1.651774 8 1 0 3.793687 -1.765400 -0.373055 9 1 0 1.518811 -2.632055 0.103089 10 6 0 -0.735423 -1.156332 0.579837 11 6 0 -0.292684 1.652967 0.441114 12 1 0 2.340651 2.276933 -0.063521 13 1 0 4.207245 0.685287 -0.452769 14 1 0 -0.071406 2.701127 0.155237 15 16 0 -1.970701 -0.271050 -0.464001 16 8 0 -1.333949 1.290209 -0.472713 17 8 0 -3.195632 -0.303917 0.333806 18 1 0 -0.684053 1.636521 1.476132 19 1 0 -0.854003 -2.240316 0.400836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396431 0.000000 3 C 2.425293 1.403391 0.000000 4 C 2.798499 2.431088 1.409822 0.000000 5 C 2.422185 2.802461 2.433004 1.399392 0.000000 6 C 1.399260 2.424448 2.804501 2.422678 1.397202 7 H 4.376270 3.163169 2.146627 2.910867 4.202773 8 H 1.089364 2.156435 3.411719 3.887861 3.408422 9 H 2.156033 1.088254 2.164346 3.419568 3.890703 10 C 3.790921 2.514147 1.481804 2.494405 3.781637 11 C 4.300221 3.794102 2.501733 1.502814 2.533581 12 H 3.408725 3.891859 3.421248 2.161494 1.089428 13 H 2.160193 3.409799 3.893101 3.408891 2.157911 14 H 4.859843 4.611390 3.443362 2.194202 2.691062 15 S 5.015774 3.919871 2.741696 3.095388 4.406475 16 O 4.919626 4.191842 2.879328 2.390420 3.522040 17 O 6.239562 5.054164 3.846764 4.196104 5.572932 18 H 4.848320 4.223654 2.904036 2.180880 3.240569 19 H 4.047374 2.657709 2.168455 3.432242 4.594579 6 7 8 9 10 6 C 0.000000 7 H 4.794921 0.000000 8 H 2.159670 5.249606 0.000000 9 H 3.409081 3.361595 2.480496 0.000000 10 C 4.286144 1.110580 4.668169 2.736168 0.000000 11 C 3.811193 3.016917 5.389483 4.664460 2.847354 12 H 2.157759 4.992165 4.306690 4.980094 4.654401 13 H 1.088604 5.862708 2.486614 4.305974 5.374738 14 H 4.078252 4.115469 5.930252 5.565459 3.937155 15 S 5.215586 2.448627 5.955629 4.251191 1.843701 16 O 4.652196 3.157420 5.969868 4.884049 2.729773 17 O 6.458349 2.665729 7.175386 5.263025 2.615296 18 H 4.456349 2.680487 5.919688 4.995858 2.933600 19 H 4.838413 1.752734 4.735554 2.423295 1.105045 11 12 13 14 15 11 C 0.000000 12 H 2.752897 0.000000 13 H 4.688795 2.483752 0.000000 14 H 1.108750 2.458824 4.768662 0.000000 15 S 2.708656 5.023979 6.251538 3.581147 0.000000 16 O 1.432098 3.826715 5.574151 1.994749 1.686137 17 O 3.502573 6.121200 7.509981 4.338544 1.462201 18 H 1.106663 3.453910 5.343249 1.803742 3.009718 19 H 3.933746 5.552205 5.907963 5.009055 2.423420 16 17 18 19 16 O 0.000000 17 O 2.580228 0.000000 18 H 2.083337 3.373164 0.000000 19 H 3.668521 3.039303 4.026787 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3958575 0.6951053 0.5715231 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0614339731 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784274790768E-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 0.000086465 0.000064240 0.000138106 2 6 0.000096629 0.000021962 -0.000149484 3 6 0.000009085 -0.000038071 -0.000220305 4 6 0.000005786 -0.000031126 -0.000079209 5 6 0.000004476 0.000005828 0.000210799 6 6 0.000082879 0.000063398 0.000326430 7 1 0.000013023 -0.000044191 -0.000056065 8 1 0.000008078 0.000009062 0.000018474 9 1 0.000012265 0.000007278 -0.000025072 10 6 -0.000005344 -0.000171211 -0.000344450 11 6 -0.000049647 -0.000057422 -0.000226544 12 1 -0.000004301 -0.000004064 0.000029565 13 1 -0.000006878 0.000002377 0.000050884 14 1 -0.000003893 -0.000006013 -0.000021050 15 16 -0.000600321 -0.000001787 0.000201823 16 8 0.000066620 -0.000189729 -0.000424050 17 8 0.000289012 0.000349356 0.000648811 18 1 -0.000011950 -0.000001110 -0.000025823 19 1 0.000008017 0.000021222 -0.000052841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000648811 RMS 0.000175212 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 = 0.031117153 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 12.37713 # 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 2.977633 -1.067658 -0.192958 2 6 0 1.695693 -1.558099 0.063862 3 6 0 0.634027 -0.667809 0.287879 4 6 0 0.871462 0.721246 0.249159 5 6 0 2.158515 1.204494 -0.012668 6 6 0 3.210770 0.311561 -0.230322 7 1 0 -0.989342 -1.037583 1.641484 8 1 0 3.799012 -1.762054 -0.365722 9 1 0 1.522064 -2.632019 0.093167 10 6 0 -0.734771 -1.162078 0.567451 11 6 0 -0.294498 1.651256 0.433278 12 1 0 2.340641 2.277885 -0.051675 13 1 0 4.211391 0.689275 -0.433112 14 1 0 -0.072847 2.699030 0.146337 15 16 0 -1.977360 -0.271062 -0.462554 16 8 0 -1.332007 1.285719 -0.483869 17 8 0 -3.191213 -0.294905 0.352769 18 1 0 -0.689414 1.636381 1.466964 19 1 0 -0.851224 -2.244529 0.377628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396374 0.000000 3 C 2.425607 1.403543 0.000000 4 C 2.798500 2.430864 1.409733 0.000000 5 C 2.422010 2.802139 2.433087 1.399496 0.000000 6 C 1.399283 2.424383 2.804871 2.422831 1.397120 7 H 4.370695 3.157410 2.145765 2.914556 4.203824 8 H 1.089357 2.156408 3.411993 3.887854 3.408268 9 H 2.155870 1.088261 2.164404 3.419357 3.890387 10 C 3.790657 2.513481 1.481915 2.495636 3.782632 11 C 4.300175 3.794375 2.502271 1.502757 2.532930 12 H 3.408574 3.891539 3.421248 2.161507 1.089431 13 H 2.160243 3.409753 3.893461 3.409054 2.157898 14 H 4.858856 4.610605 3.443154 2.194065 2.690334 15 S 5.025853 3.927454 2.745888 3.099515 4.414196 16 O 4.918944 4.189782 2.877005 2.389819 3.523120 17 O 6.240963 5.055786 3.843921 4.189107 5.567884 18 H 4.849165 4.226361 2.907066 2.181022 3.238293 19 H 4.046077 2.656392 2.167965 3.432196 4.594195 6 7 8 9 10 6 C 0.000000 7 H 4.792159 0.000000 8 H 2.159686 5.242335 0.000000 9 H 3.408965 3.353606 2.480305 0.000000 10 C 4.286648 1.110790 4.667545 2.734772 0.000000 11 C 3.810781 3.028601 5.389426 4.664978 2.850735 12 H 2.157654 4.994787 4.306574 4.979780 4.655622 13 H 1.088593 5.859490 2.486688 4.305863 5.375236 14 H 4.077256 4.127675 5.929146 5.564769 3.940004 15 S 5.225904 2.447593 5.966482 4.257806 1.843596 16 O 4.652966 3.167377 5.969107 4.881328 2.730141 17 O 6.457026 2.657178 7.178580 5.267302 2.613844 18 H 4.455039 2.696386 5.920648 4.999720 2.939822 19 H 4.837665 1.753035 4.733925 2.421479 1.105122 11 12 13 14 15 11 C 0.000000 12 H 2.751690 0.000000 13 H 4.688185 2.483724 0.000000 14 H 1.108735 2.457945 4.767554 0.000000 15 S 2.707369 5.031011 6.262887 3.580413 0.000000 16 O 1.432201 3.828776 5.575624 1.995017 1.685378 17 O 3.490699 6.114264 7.508979 4.327871 1.462450 18 H 1.106656 3.449496 5.340899 1.803727 3.003361 19 H 3.935757 5.551984 5.907164 5.009805 2.422532 16 17 18 19 16 O 0.000000 17 O 2.579725 0.000000 18 H 2.083660 3.351163 0.000000 19 H 3.665512 3.045850 4.034142 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4000345 0.6943114 0.5709716 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0591841399 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785150437692E-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=9.35D-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 0.000074119 0.000057929 0.000127820 2 6 0.000089368 0.000021411 -0.000134795 3 6 0.000007336 -0.000034477 -0.000200554 4 6 0.000005755 -0.000027991 -0.000074331 5 6 -0.000001237 0.000002756 0.000191218 6 6 0.000070655 0.000055763 0.000297969 7 1 0.000012666 -0.000041025 -0.000055801 8 1 0.000006643 0.000008261 0.000017128 9 1 0.000011582 0.000007293 -0.000022652 10 6 -0.000007786 -0.000158229 -0.000315961 11 6 -0.000044805 -0.000051454 -0.000209118 12 1 -0.000004710 -0.000004409 0.000026820 13 1 -0.000008346 0.000001313 0.000046611 14 1 -0.000003496 -0.000005643 -0.000019810 15 16 -0.000546556 0.000000461 0.000199992 16 8 0.000053210 -0.000173278 -0.000380445 17 8 0.000288679 0.000317985 0.000577971 18 1 -0.000010490 -0.000000501 -0.000023801 19 1 0.000007413 0.000023835 -0.000048260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000577971 RMS 0.000159733 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 = 0.034783350 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 12.64643 # 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 2.981277 -1.065577 -0.188171 2 6 0 1.698164 -1.557787 0.058915 3 6 0 0.634192 -0.669299 0.280087 4 6 0 0.870682 0.719958 0.246453 5 6 0 2.159108 1.205094 -0.005513 6 6 0 3.213644 0.313957 -0.218920 7 1 0 -0.986609 -1.055076 1.630943 8 1 0 3.804244 -1.758744 -0.358248 9 1 0 1.525332 -2.631965 0.083355 10 6 0 -0.734136 -1.167870 0.554908 11 6 0 -0.296312 1.649604 0.425336 12 1 0 2.340463 2.278776 -0.039907 13 1 0 4.215329 0.693185 -0.413408 14 1 0 -0.074252 2.696936 0.137152 15 16 0 -1.983928 -0.271038 -0.461031 16 8 0 -1.330247 1.281258 -0.494870 17 8 0 -3.186390 -0.285894 0.371645 18 1 0 -0.694626 1.636479 1.457741 19 1 0 -0.848450 -2.248625 0.353995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396316 0.000000 3 C 2.425924 1.403696 0.000000 4 C 2.798507 2.430641 1.409644 0.000000 5 C 2.421832 2.801808 2.433164 1.399602 0.000000 6 C 1.399305 2.424314 2.805240 2.422989 1.397037 7 H 4.365020 3.151507 2.144908 2.918405 4.204984 8 H 1.089349 2.156381 3.412270 3.887854 3.408112 9 H 2.155707 1.088268 2.164461 3.419146 3.890063 10 C 3.790372 2.512793 1.482033 2.496895 3.783635 11 C 4.300137 3.794674 2.502848 1.502703 2.532253 12 H 3.408420 3.891212 3.421243 2.161520 1.089434 13 H 2.160292 3.409704 3.893821 3.409221 2.157886 14 H 4.857838 4.609799 3.442944 2.193921 2.689580 15 S 5.035772 3.934954 2.749985 3.103450 4.421675 16 O 4.918428 4.187854 2.874761 2.389290 3.524325 17 O 6.241907 5.057112 3.840863 4.181775 5.562341 18 H 4.849989 4.229124 2.910196 2.181151 3.235893 19 H 4.044793 2.655103 2.167478 3.432123 4.593781 6 7 8 9 10 6 C 0.000000 7 H 4.789402 0.000000 8 H 2.159702 5.234912 0.000000 9 H 3.408845 3.345364 2.480114 0.000000 10 C 4.287142 1.110998 4.666892 2.733338 0.000000 11 C 3.810355 3.040607 5.389378 4.665530 2.854231 12 H 2.157546 4.997571 4.306456 4.979459 4.656859 13 H 1.088582 5.856274 2.486763 4.305750 5.375720 14 H 4.076228 4.140217 5.928004 5.564059 3.942929 15 S 5.235990 2.446572 5.977187 4.264416 1.843480 16 O 4.653897 3.177361 5.968523 4.878729 2.730496 17 O 6.455155 2.648870 7.181295 5.271384 2.612473 18 H 4.453631 2.712881 5.921587 5.003676 2.946361 19 H 4.836907 1.753352 4.732318 2.419719 1.105199 11 12 13 14 15 11 C 0.000000 12 H 2.750434 0.000000 13 H 4.687550 2.483691 0.000000 14 H 1.108722 2.457042 4.766407 0.000000 15 S 2.706022 5.037782 6.273976 3.579602 0.000000 16 O 1.432299 3.830945 5.577264 1.995274 1.684656 17 O 3.478733 6.106800 7.507352 4.317136 1.462697 18 H 1.106655 3.444889 5.338413 1.803715 2.997099 19 H 3.937783 5.551728 5.906353 5.010486 2.421658 16 17 18 19 16 O 0.000000 17 O 2.579163 0.000000 18 H 2.083959 3.329265 0.000000 19 H 3.662345 3.052636 4.041776 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4039169 0.6935669 0.5704618 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0581898075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785943878972E-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 0.000062436 0.000051578 0.000117886 2 6 0.000082393 0.000020836 -0.000120059 3 6 0.000005775 -0.000031032 -0.000181051 4 6 0.000006182 -0.000024851 -0.000069524 5 6 -0.000006138 -0.000000164 0.000171420 6 6 0.000059336 0.000048451 0.000269546 7 1 0.000012333 -0.000037790 -0.000055691 8 1 0.000005242 0.000007475 0.000015853 9 1 0.000010899 0.000007254 -0.000020220 10 6 -0.000010127 -0.000145208 -0.000287497 11 6 -0.000039782 -0.000045665 -0.000191234 12 1 -0.000005028 -0.000004695 0.000024044 13 1 -0.000009705 0.000000303 0.000042338 14 1 -0.000003098 -0.000005283 -0.000018455 15 16 -0.000494541 0.000002764 0.000197219 16 8 0.000040599 -0.000156451 -0.000337619 17 8 0.000285448 0.000285864 0.000508355 18 1 -0.000009049 0.000000019 -0.000021730 19 1 0.000006826 0.000026593 -0.000043580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508355 RMS 0.000144507 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 = 0.039281087 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 12.91574 # 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 2.984837 -1.063531 -0.183275 2 6 0 1.700614 -1.557475 0.054053 3 6 0 0.634328 -0.670786 0.272265 4 6 0 0.869832 0.718660 0.243652 5 6 0 2.159572 1.205646 0.001578 6 6 0 3.216371 0.316295 -0.207490 7 1 0 -0.983867 -1.072913 1.620122 8 1 0 3.809388 -1.755477 -0.350587 9 1 0 1.528621 -2.631895 0.073688 10 6 0 -0.733517 -1.173708 0.542187 11 6 0 -0.298118 1.648014 0.417293 12 1 0 2.340120 2.279604 -0.028253 13 1 0 4.219060 0.697011 -0.393663 14 1 0 -0.075611 2.694848 0.127686 15 16 0 -1.990409 -0.270970 -0.459430 16 8 0 -1.328680 1.276845 -0.505699 17 8 0 -3.181167 -0.276911 0.390432 18 1 0 -0.699665 1.636817 1.448473 19 1 0 -0.845682 -2.252588 0.329897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396258 0.000000 3 C 2.426244 1.403852 0.000000 4 C 2.798521 2.430419 1.409553 0.000000 5 C 2.421652 2.801470 2.433236 1.399709 0.000000 6 C 1.399327 2.424240 2.805609 2.423154 1.396954 7 H 4.359236 3.145442 2.144057 2.922430 4.206272 8 H 1.089342 2.156355 3.412551 3.887861 3.407956 9 H 2.155542 1.088276 2.164519 3.418934 3.889732 10 C 3.790065 2.512080 1.482157 2.498180 3.784646 11 C 4.300111 3.795001 2.503462 1.502650 2.531551 12 H 3.408262 3.890877 3.421233 2.161534 1.089438 13 H 2.160342 3.409652 3.894179 3.409394 2.157873 14 H 4.856795 4.608975 3.442733 2.193771 2.688804 15 S 5.045542 3.942386 2.753993 3.107196 4.428912 16 O 4.918104 4.186086 2.872611 2.388839 3.525663 17 O 6.242397 5.058140 3.837591 4.174122 5.556319 18 H 4.850777 4.231932 2.913423 2.181267 3.233365 19 H 4.043523 2.653845 2.166991 3.432017 4.593335 6 7 8 9 10 6 C 0.000000 7 H 4.786655 0.000000 8 H 2.159718 5.227320 0.000000 9 H 3.408722 3.336836 2.479923 0.000000 10 C 4.287627 1.111205 4.666207 2.731862 0.000000 11 C 3.809917 3.052948 5.389341 4.666118 2.857846 12 H 2.157435 5.000540 4.306336 4.979131 4.658112 13 H 1.088572 5.853068 2.486842 4.305635 5.376190 14 H 4.075169 4.153109 5.926833 5.563332 3.945932 15 S 5.245848 2.445563 5.987759 4.271036 1.843353 16 O 4.655006 3.187377 5.968147 4.876280 2.730841 17 O 6.452744 2.640811 7.183532 5.275261 2.611181 18 H 4.452116 2.729995 5.922486 5.007713 2.953227 19 H 4.836137 1.753684 4.730735 2.418022 1.105274 11 12 13 14 15 11 C 0.000000 12 H 2.749130 0.000000 13 H 4.686892 2.483655 0.000000 14 H 1.108712 2.456114 4.765223 0.000000 15 S 2.704624 5.044286 6.284808 3.578720 0.000000 16 O 1.432389 3.833220 5.579084 1.995518 1.683971 17 O 3.466703 6.098826 7.505110 4.306376 1.462944 18 H 1.106661 3.440085 5.335780 1.803705 2.990948 19 H 3.939817 5.551430 5.905529 5.011090 2.420795 16 17 18 19 16 O 0.000000 17 O 2.578550 0.000000 18 H 2.084233 3.307516 0.000000 19 H 3.659017 3.059649 4.049692 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4074983 0.6928700 0.5699914 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582658588 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786656009500E-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 0.000051341 0.000045262 0.000108037 2 6 0.000075623 0.000020250 -0.000105486 3 6 0.000004381 -0.000027738 -0.000161731 4 6 0.000007016 -0.000021690 -0.000064604 5 6 -0.000010256 -0.000002886 0.000151707 6 6 0.000048880 0.000041511 0.000241243 7 1 0.000012021 -0.000034470 -0.000055718 8 1 0.000003869 0.000006709 0.000014603 9 1 0.000010209 0.000007171 -0.000017807 10 6 -0.000012379 -0.000132175 -0.000258937 11 6 -0.000034694 -0.000040097 -0.000172980 12 1 -0.000005256 -0.000004921 0.000021278 13 1 -0.000010950 -0.000000645 0.000038081 14 1 -0.000002710 -0.000004938 -0.000016990 15 16 -0.000444224 0.000004846 0.000193556 16 8 0.000029049 -0.000139559 -0.000295973 17 8 0.000279481 0.000253435 0.000440132 18 1 -0.000007657 0.000000447 -0.000019640 19 1 0.000006256 0.000029487 -0.000038770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444224 RMS 0.000129597 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 = 0.000000034 at pt 19 Maximum DWI gradient std dev = 0.044882392 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 13.18504 # 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 2.988318 -1.061525 -0.178254 2 6 0 1.703043 -1.557166 0.049291 3 6 0 0.634438 -0.672267 0.264410 4 6 0 0.868912 0.717352 0.240746 5 6 0 2.159909 1.206149 0.008586 6 6 0 3.218955 0.318571 -0.196037 7 1 0 -0.981116 -1.091110 1.608995 8 1 0 3.814449 -1.752259 -0.342704 9 1 0 1.531930 -2.631810 0.064195 10 6 0 -0.732913 -1.179588 0.529272 11 6 0 -0.299910 1.646492 0.409151 12 1 0 2.339615 2.280368 -0.016744 13 1 0 4.222586 0.700746 -0.373888 14 1 0 -0.076914 2.692770 0.117945 15 16 0 -1.996806 -0.270852 -0.457753 16 8 0 -1.327316 1.272496 -0.516343 17 8 0 -3.175547 -0.267985 0.409129 18 1 0 -0.704512 1.637397 1.439171 19 1 0 -0.842918 -2.256403 0.305299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396198 0.000000 3 C 2.426567 1.404009 0.000000 4 C 2.798544 2.430198 1.409461 0.000000 5 C 2.421469 2.801123 2.433301 1.399819 0.000000 6 C 1.399347 2.424162 2.805976 2.423326 1.396869 7 H 4.353337 3.139203 2.143211 2.926644 4.207700 8 H 1.089335 2.156329 3.412835 3.887876 3.407798 9 H 2.155376 1.088284 2.164576 3.418721 3.889393 10 C 3.789735 2.511341 1.482287 2.499494 3.785666 11 C 4.300098 3.795358 2.504116 1.502600 2.530823 12 H 3.408101 3.890534 3.421218 2.161547 1.089442 13 H 2.160391 3.409596 3.894535 3.409572 2.157859 14 H 4.855730 4.608136 3.442520 2.193614 2.688006 15 S 5.055170 3.949757 2.757915 3.110753 4.435908 16 O 4.917993 4.184496 2.870567 2.388469 3.527136 17 O 6.242432 5.058865 3.834106 4.166160 5.549828 18 H 4.851518 4.234775 2.916743 2.181368 3.230704 19 H 4.042267 2.652620 2.166504 3.431873 4.592850 6 7 8 9 10 6 C 0.000000 7 H 4.783925 0.000000 8 H 2.159736 5.219549 0.000000 9 H 3.408596 3.327997 2.479732 0.000000 10 C 4.288101 1.111411 4.665490 2.730341 0.000000 11 C 3.809467 3.065637 5.389318 4.666744 2.861581 12 H 2.157321 5.003713 4.306213 4.978796 4.659384 13 H 1.088561 5.849880 2.486922 4.305518 5.376646 14 H 4.074084 4.166361 5.925638 5.562592 3.949010 15 S 5.255480 2.444564 5.998207 4.277678 1.843215 16 O 4.656302 3.197428 5.968001 4.874004 2.731179 17 O 6.449801 2.633010 7.185288 5.278919 2.609965 18 H 4.450483 2.747744 5.923331 5.011822 2.960426 19 H 4.835353 1.754033 4.729179 2.416394 1.105349 11 12 13 14 15 11 C 0.000000 12 H 2.747777 0.000000 13 H 4.686210 2.483614 0.000000 14 H 1.108705 2.455163 4.764007 0.000000 15 S 2.703180 5.050520 6.295385 3.577774 0.000000 16 O 1.432471 3.835594 5.581093 1.995746 1.683322 17 O 3.454636 6.090360 7.502262 4.295624 1.463189 18 H 1.106673 3.435084 5.332991 1.803699 2.984921 19 H 3.941856 5.551083 5.904689 5.011605 2.419942 16 17 18 19 16 O 0.000000 17 O 2.577894 0.000000 18 H 2.084483 3.285952 0.000000 19 H 3.655526 3.066879 4.057894 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4107724 0.6922196 0.5695584 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592647456 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787287963857E-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 0.000040778 0.000039041 0.000098087 2 6 0.000069030 0.000019666 -0.000091263 3 6 0.000003118 -0.000024579 -0.000142577 4 6 0.000008197 -0.000018530 -0.000059428 5 6 -0.000013606 -0.000005375 0.000132321 6 6 0.000039252 0.000034989 0.000213166 7 1 0.000011729 -0.000031050 -0.000055864 8 1 0.000002524 0.000005968 0.000013343 9 1 0.000009510 0.000007050 -0.000015451 10 6 -0.000014537 -0.000119173 -0.000230194 11 6 -0.000029632 -0.000034797 -0.000154447 12 1 -0.000005396 -0.000005092 0.000018556 13 1 -0.000012077 -0.000001528 0.000033853 14 1 -0.000002342 -0.000004612 -0.000015428 15 16 -0.000395583 0.000006489 0.000189034 16 8 0.000018741 -0.000122870 -0.000255830 17 8 0.000270924 0.000221118 0.000373488 18 1 -0.000006332 0.000000783 -0.000017559 19 1 0.000005703 0.000032500 -0.000033808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395583 RMS 0.000115071 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 = 0.051975334 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 13.45435 # 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 2.991719 -1.059562 -0.173092 2 6 0 1.705453 -1.556861 0.044645 3 6 0 0.634520 -0.673740 0.256522 4 6 0 0.867926 0.716037 0.237729 5 6 0 2.160121 1.206601 0.015498 6 6 0 3.221395 0.320781 -0.184566 7 1 0 -0.978360 -1.109680 1.597539 8 1 0 3.819426 -1.749098 -0.334572 9 1 0 1.535258 -2.631714 0.054906 10 6 0 -0.732325 -1.185506 0.516148 11 6 0 -0.301682 1.645040 0.400915 12 1 0 2.338951 2.281068 -0.005408 13 1 0 4.225909 0.704387 -0.354096 14 1 0 -0.078154 2.690705 0.107935 15 16 0 -2.003119 -0.270678 -0.455997 16 8 0 -1.326160 1.268224 -0.526791 17 8 0 -3.169534 -0.259139 0.427733 18 1 0 -0.709153 1.638220 1.429841 19 1 0 -0.840158 -2.260052 0.280174 --------------------------------------------------------------------- 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 2.429979 1.409366 0.000000 5 C 2.421285 2.800767 2.433358 1.399931 0.000000 6 C 1.399368 2.424079 2.806341 2.423505 1.396784 7 H 4.347318 3.132779 2.142371 2.931057 4.209284 8 H 1.089327 2.156303 3.413123 3.887900 3.407639 9 H 2.155208 1.088293 2.164634 3.418508 3.889045 10 C 3.789382 2.510574 1.482423 2.500837 3.786696 11 C 4.300099 3.795746 2.504808 1.502551 2.530069 12 H 3.407937 3.890183 3.421196 2.161562 1.089447 13 H 2.160441 3.409536 3.894889 3.409756 2.157846 14 H 4.854648 4.607286 3.442307 2.193452 2.687189 15 S 5.064660 3.957072 2.761754 3.114124 4.442660 16 O 4.918107 4.183100 2.868636 2.388183 3.528743 17 O 6.242012 5.059283 3.830410 4.157903 5.542883 18 H 4.852203 4.237645 2.920154 2.181452 3.227908 19 H 4.041028 2.651432 2.166016 3.431685 4.592321 6 7 8 9 10 6 C 0.000000 7 H 4.781219 0.000000 8 H 2.159755 5.211588 0.000000 9 H 3.408465 3.318822 2.479542 0.000000 10 C 4.288567 1.111615 4.664740 2.728772 0.000000 11 C 3.809006 3.078682 5.389308 4.667408 2.865435 12 H 2.157204 5.007110 4.306088 4.978452 4.660674 13 H 1.088550 5.846719 2.487006 4.305398 5.377090 14 H 4.072975 4.179978 5.924424 5.561840 3.952162 15 S 5.264889 2.443577 6.008536 4.284347 1.843066 16 O 4.657792 3.207518 5.968101 4.871920 2.731511 17 O 6.446332 2.625474 7.186560 5.282346 2.608824 18 H 4.448726 2.766143 5.924112 5.015991 2.967962 19 H 4.834553 1.754397 4.727654 2.414846 1.105424 11 12 13 14 15 11 C 0.000000 12 H 2.746374 0.000000 13 H 4.685504 2.483569 0.000000 14 H 1.108701 2.454189 4.762761 0.000000 15 S 2.701696 5.056482 6.305706 3.576773 0.000000 16 O 1.432544 3.838063 5.583297 1.995958 1.682708 17 O 3.442556 6.081420 7.498814 4.284913 1.463433 18 H 1.106692 3.429887 5.330038 1.803696 2.979032 19 H 3.943892 5.550681 5.903832 5.012017 2.419098 16 17 18 19 16 O 0.000000 17 O 2.577204 0.000000 18 H 2.084708 3.264609 0.000000 19 H 3.651866 3.074317 4.066378 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4137326 0.6916149 0.5691614 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0610727519 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787841118203E-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 0.000030740 0.000032987 0.000087893 2 6 0.000062576 0.000019095 -0.000077553 3 6 0.000001970 -0.000021573 -0.000123597 4 6 0.000009676 -0.000015372 -0.000053923 5 6 -0.000016232 -0.000007607 0.000113480 6 6 0.000030436 0.000028905 0.000185424 7 1 0.000011456 -0.000027524 -0.000056112 8 1 0.000001210 0.000005260 0.000012050 9 1 0.000008800 0.000006897 -0.000013176 10 6 -0.000016597 -0.000106256 -0.000201225 11 6 -0.000024680 -0.000029799 -0.000135744 12 1 -0.000005452 -0.000005209 0.000015912 13 1 -0.000013084 -0.000002341 0.000029672 14 1 -0.000002001 -0.000004310 -0.000013778 15 16 -0.000348641 0.000007536 0.000183692 16 8 0.000009798 -0.000106620 -0.000217427 17 8 0.000259946 0.000189295 0.000308606 18 1 -0.000005089 0.000001024 -0.000015509 19 1 0.000005168 0.000035613 -0.000028683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348641 RMS 0.000101009 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 = 0.061139879 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 13.72365 # 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 2.995038 -1.057648 -0.167781 2 6 0 1.707841 -1.556561 0.040128 3 6 0 0.634577 -0.675204 0.248601 4 6 0 0.866878 0.714717 0.234596 5 6 0 2.160211 1.207004 0.022301 6 6 0 3.223692 0.322923 -0.173084 7 1 0 -0.975600 -1.128631 1.585731 8 1 0 3.824316 -1.746000 -0.326171 9 1 0 1.538602 -2.631609 0.045842 10 6 0 -0.731754 -1.191456 0.502805 11 6 0 -0.303430 1.643663 0.392589 12 1 0 2.338132 2.281703 0.005735 13 1 0 4.229027 0.707930 -0.334300 14 1 0 -0.079326 2.688657 0.097663 15 16 0 -2.009350 -0.270446 -0.454163 16 8 0 -1.325215 1.264041 -0.537039 17 8 0 -3.163131 -0.250394 0.446240 18 1 0 -0.713579 1.639290 1.420492 19 1 0 -0.837403 -2.263516 0.254500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396072 0.000000 3 C 2.427223 1.404332 0.000000 4 C 2.798616 2.429761 1.409269 0.000000 5 C 2.421098 2.800402 2.433409 1.400046 0.000000 6 C 1.399388 2.423990 2.806705 2.423691 1.396698 7 H 4.341176 3.126159 2.141538 2.935681 4.211036 8 H 1.089320 2.156276 3.413415 3.887933 3.407479 9 H 2.155040 1.088302 2.164692 3.418294 3.888689 10 C 3.789006 2.509780 1.482564 2.502210 3.787738 11 C 4.300114 3.796166 2.505540 1.502505 2.529291 12 H 3.407770 3.889823 3.421167 2.161576 1.089453 13 H 2.160490 3.409471 3.895240 3.409946 2.157831 14 H 4.853552 4.606425 3.442092 2.193283 2.686354 15 S 5.074013 3.964332 2.765512 3.117310 4.449171 16 O 4.918453 4.181908 2.866826 2.387980 3.530483 17 O 6.241132 5.059384 3.826502 4.149362 5.535495 18 H 4.852826 4.240535 2.923650 2.181519 3.224977 19 H 4.039808 2.650285 2.165525 3.431449 4.591745 6 7 8 9 10 6 C 0.000000 7 H 4.778546 0.000000 8 H 2.159775 5.203432 0.000000 9 H 3.408330 3.309292 2.479352 0.000000 10 C 4.289024 1.111818 4.663956 2.727154 0.000000 11 C 3.808534 3.092089 5.389315 4.668111 2.869409 12 H 2.157084 5.010748 4.305960 4.978101 4.661986 13 H 1.088539 5.843596 2.487092 4.305277 5.377523 14 H 4.071846 4.193965 5.923194 5.561079 3.955386 15 S 5.274071 2.442599 6.018745 4.291043 1.842905 16 O 4.659477 3.217649 5.968458 4.870040 2.731838 17 O 6.442342 2.618212 7.187341 5.285527 2.607757 18 H 4.446842 2.785201 5.924821 5.020214 2.975837 19 H 4.833735 1.754776 4.726164 2.413386 1.105499 11 12 13 14 15 11 C 0.000000 12 H 2.744923 0.000000 13 H 4.684776 2.483519 0.000000 14 H 1.108700 2.453195 4.761488 0.000000 15 S 2.700179 5.062171 6.315768 3.575723 0.000000 16 O 1.432608 3.840619 5.585693 1.996150 1.682130 17 O 3.430484 6.072023 7.494773 4.274270 1.463673 18 H 1.106718 3.424496 5.326920 1.803698 2.973289 19 H 3.945915 5.550219 5.902956 5.012314 2.418262 16 17 18 19 16 O 0.000000 17 O 2.576487 0.000000 18 H 2.084907 3.243514 0.000000 19 H 3.648035 3.081953 4.075139 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4163728 0.6910555 0.5687996 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0636069264 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.chk" B after Tr= 0.000116 -0.000166 -0.000306 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788317087539E-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 0.000021236 0.000027168 0.000077381 2 6 0.000056250 0.000018544 -0.000064497 3 6 0.000000922 -0.000018738 -0.000104841 4 6 0.000011406 -0.000012230 -0.000048052 5 6 -0.000018176 -0.000009564 0.000095359 6 6 0.000022418 0.000023271 0.000158134 7 1 0.000011201 -0.000023889 -0.000056444 8 1 -0.000000067 0.000004588 0.000010708 9 1 0.000008081 0.000006718 -0.000011006 10 6 -0.000018553 -0.000093496 -0.000172038 11 6 -0.000019902 -0.000025143 -0.000116979 12 1 -0.000005431 -0.000005279 0.000013371 13 1 -0.000013968 -0.000003081 0.000025557 14 1 -0.000001694 -0.000004036 -0.000012055 15 16 -0.000303451 0.000007883 0.000177582 16 8 0.000002287 -0.000090998 -0.000180948 17 8 0.000246724 0.000158303 0.000245667 18 1 -0.000003938 0.000001173 -0.000013509 19 1 0.000004654 0.000038805 -0.000023387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303451 RMS 0.000087511 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 = 0.073275596 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 13.99296 # 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 2.998274 -1.055785 -0.162312 2 6 0 1.710205 -1.556268 0.035751 3 6 0 0.634609 -0.676655 0.240652 4 6 0 0.865770 0.713393 0.231348 5 6 0 2.160183 1.207357 0.028987 6 6 0 3.225846 0.324995 -0.161598 7 1 0 -0.972842 -1.147970 1.573551 8 1 0 3.829114 -1.742971 -0.317489 9 1 0 1.541956 -2.631496 0.037024 10 6 0 -0.731198 -1.197434 0.489234 11 6 0 -0.305149 1.642364 0.384178 12 1 0 2.337164 2.282275 0.016669 13 1 0 4.231940 0.711370 -0.314516 14 1 0 -0.080423 2.686627 0.087136 15 16 0 -2.015496 -0.270154 -0.452251 16 8 0 -1.324482 1.259956 -0.547082 17 8 0 -3.156342 -0.241771 0.464646 18 1 0 -0.717784 1.640606 1.411129 19 1 0 -0.834653 -2.266774 0.228262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396007 0.000000 3 C 2.427557 1.404497 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 2.807066 2.423885 1.396611 7 H 4.334914 3.119339 2.140713 2.940523 4.212967 8 H 1.089312 2.156250 3.413710 3.887976 3.407318 9 H 2.154869 1.088312 2.164750 3.418080 3.888324 10 C 3.788606 2.508956 1.482711 2.503612 3.788791 11 C 4.300146 3.796617 2.506310 1.502462 2.528488 12 H 3.407600 3.889455 3.421130 2.161592 1.089459 13 H 2.160540 3.409402 3.895590 3.410143 2.157817 14 H 4.852447 4.605556 3.441875 2.193109 2.685504 15 S 5.083224 3.971535 2.769190 3.120315 4.455438 16 O 4.919037 4.180926 2.865140 2.387862 3.532353 17 O 6.239791 5.059163 3.822382 4.140549 5.527677 18 H 4.853382 4.243442 2.927231 2.181570 3.221911 19 H 4.038610 2.649185 2.165031 3.431157 4.591116 6 7 8 9 10 6 C 0.000000 7 H 4.775913 0.000000 8 H 2.159796 5.195078 0.000000 9 H 3.408192 3.299390 2.479162 0.000000 10 C 4.289473 1.112017 4.663139 2.725483 0.000000 11 C 3.808051 3.105863 5.389337 4.668853 2.873501 12 H 2.156961 5.014639 4.305831 4.977742 4.663319 13 H 1.088528 5.840522 2.487181 4.305153 5.377945 14 H 4.070699 4.208322 5.921954 5.560310 3.958677 15 S 5.283025 2.441631 6.028833 4.297766 1.842732 16 O 4.661356 3.227824 5.969074 4.868372 2.732161 17 O 6.437836 2.611233 7.187623 5.288445 2.606764 18 H 4.444830 2.804923 5.925453 5.024484 2.984048 19 H 4.832899 1.755170 4.724715 2.412025 1.105575 11 12 13 14 15 11 C 0.000000 12 H 2.743423 0.000000 13 H 4.684025 2.483465 0.000000 14 H 1.108702 2.452182 4.760193 0.000000 15 S 2.698634 5.067587 6.325569 3.574633 0.000000 16 O 1.432663 3.843255 5.588279 1.996323 1.681586 17 O 3.418441 6.062186 7.490145 4.263719 1.463911 18 H 1.106751 3.418913 5.323635 1.803703 2.967700 19 H 3.947916 5.549689 5.902060 5.012480 2.417432 16 17 18 19 16 O 0.000000 17 O 2.575750 0.000000 18 H 2.085082 3.222691 0.000000 19 H 3.644024 3.089782 4.084171 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186874 0.6905413 0.5684724 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0668106636 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788717718924E-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 0.000012274 0.000021627 0.000066522 2 6 0.000050071 0.000018022 -0.000052215 3 6 -0.000000033 -0.000016082 -0.000086348 4 6 0.000013334 -0.000009129 -0.000041812 5 6 -0.000019484 -0.000011246 0.000078084 6 6 0.000015198 0.000018102 0.000131410 7 1 0.000010969 -0.000020142 -0.000056848 8 1 -0.000001301 0.000003960 0.000009300 9 1 0.000007356 0.000006518 -0.000008964 10 6 -0.000020417 -0.000080952 -0.000142693 11 6 -0.000015358 -0.000020864 -0.000098275 12 1 -0.000005340 -0.000005305 0.000010944 13 1 -0.000014728 -0.000003749 0.000021551 14 1 -0.000001424 -0.000003792 -0.000010271 15 16 -0.000260012 0.000007512 0.000170738 16 8 -0.000003795 -0.000076194 -0.000146509 17 8 0.000231416 0.000128434 0.000184880 18 1 -0.000002882 0.000001228 -0.000011575 19 1 0.000004158 0.000042052 -0.000017917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260012 RMS 0.000074696 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 = 0.089858320 at pt 380 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 14.26227 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001350 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 2.765953 -1.139673 -0.433587 2 6 0 1.614114 -1.555131 0.141599 3 6 0 0.632011 -0.606640 0.667641 4 6 0 0.934191 0.819719 0.535342 5 6 0 2.180735 1.198917 -0.125805 6 6 0 3.058457 0.273274 -0.575677 7 1 0 -1.201693 -0.464806 1.803807 8 1 0 3.505589 -1.848013 -0.807124 9 1 0 1.384858 -2.614258 0.252801 10 6 0 -0.573469 -1.047372 1.138054 11 6 0 0.020997 1.772272 0.884853 12 1 0 2.377997 2.266483 -0.230792 13 1 0 3.995327 0.552836 -1.052447 14 1 0 0.134668 2.813527 0.607940 15 16 0 -1.942506 -0.165595 -0.591624 16 8 0 -1.424142 1.184633 -0.548329 17 8 0 -3.208458 -0.652932 -0.150322 18 1 0 -0.820977 1.595803 1.544133 19 1 0 -0.834490 -2.097662 1.157309 --------------------------------------------------------------------- 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 2.851910 2.501448 1.464007 0.000000 5 C 2.430270 2.824419 2.507616 1.461088 0.000000 6 C 1.449885 2.437965 2.864913 2.458754 1.352625 7 H 4.604737 3.446813 2.161819 2.796607 4.234643 8 H 1.090109 2.136243 3.460259 3.940951 3.391639 9 H 2.133766 1.089346 2.183896 3.474929 3.913703 10 C 3.691926 2.456881 1.367010 2.474334 3.772107 11 C 4.213371 3.763251 2.465713 1.365078 2.452475 12 H 3.434171 3.914961 3.480012 2.182810 1.090702 13 H 2.181498 3.396976 3.951580 3.458736 2.137482 14 H 4.861711 4.635883 3.456654 2.149367 2.707718 15 S 4.810758 3.888184 2.899726 3.242882 4.368066 16 O 4.792959 4.148892 2.985801 2.620923 3.629582 17 O 6.000895 4.914914 3.926883 4.449761 5.698538 18 H 4.925472 4.221985 2.780318 2.168082 3.457815 19 H 4.051159 2.705858 2.147917 3.467879 4.648160 6 7 8 9 10 6 C 0.000000 7 H 4.935138 0.000000 8 H 2.180219 5.557763 0.000000 9 H 3.438772 3.703514 2.491601 0.000000 10 C 4.227513 1.085024 4.589495 2.659671 0.000000 11 C 3.688672 2.709975 5.302041 4.636945 2.892731 12 H 2.134210 4.941024 4.304962 5.004180 4.643977 13 H 1.087746 6.016877 2.462540 4.306821 5.313460 14 H 4.049985 3.736767 5.924143 5.581214 3.960937 15 S 5.020208 2.525158 5.706025 4.216676 2.375622 16 O 4.574387 2.881436 5.793631 4.792062 2.923932 17 O 6.349252 2.807333 6.851134 5.010774 2.959503 18 H 4.614399 2.111512 6.008948 4.925227 2.685616 19 H 4.876434 1.794162 4.770494 2.451635 1.082410 11 12 13 14 15 11 C 0.000000 12 H 2.654121 0.000000 13 H 4.586443 2.495488 0.000000 14 H 1.083427 2.456675 4.772033 0.000000 15 S 3.129003 4.971111 5.998864 3.824758 0.000000 16 O 2.118432 3.965789 5.479411 2.533800 1.446959 17 O 4.169242 6.303803 7.359498 4.875222 1.426491 18 H 1.083841 3.719355 5.570170 1.809024 2.986940 19 H 3.972717 5.593984 5.935933 5.035956 2.831846 16 17 18 19 16 O 0.000000 17 O 2.592072 0.000000 18 H 2.216137 3.691619 0.000000 19 H 3.745710 3.071297 3.713690 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9974235 0.6882008 0.5905257 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9633791568 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.chk" B after Tr= -0.008559 0.007191 0.006253 Rot= 0.999979 0.005723 -0.002460 0.001788 Ang= 0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.387071897705E-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=8.34D-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=4.75D-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 0.000079825 0.000010979 -0.000124773 2 6 -0.000058439 -0.000053516 -0.000014625 3 6 0.000391771 0.000074838 0.000132610 4 6 0.000493248 -0.000080700 0.000210212 5 6 0.000122025 0.000082993 0.000062385 6 6 0.000091126 -0.000133057 -0.000126432 7 1 0.000081252 -0.000062718 -0.000020695 8 1 -0.000001561 -0.000001227 -0.000015709 9 1 0.000000673 -0.000006955 -0.000016687 10 6 0.000563352 -0.000324318 0.001382308 11 6 0.000905640 0.000627388 0.001394180 12 1 0.000022703 0.000002522 -0.000011748 13 1 -0.000001304 -0.000012101 -0.000024888 14 1 0.000209884 0.000051549 0.000269472 15 16 -0.001739025 0.000008610 -0.001565273 16 8 -0.001254160 0.000178566 -0.001502914 17 8 -0.000160593 -0.000419818 -0.000114382 18 1 0.000165747 0.000089617 -0.000068861 19 1 0.000087836 -0.000032653 0.000155821 ------------------------------------------------------------------- Cartesian Forces: Max 0.001739025 RMS 0.000526764 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 = 0.000004156 at pt 20 Maximum DWI gradient std dev = 0.076444647 at pt 19 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 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 2.765805 -1.140775 -0.434679 2 6 0 1.614962 -1.555850 0.140528 3 6 0 0.632798 -0.607440 0.670718 4 6 0 0.936454 0.822294 0.538834 5 6 0 2.183818 1.199197 -0.125867 6 6 0 3.059084 0.273325 -0.576914 7 1 0 -1.201346 -0.462369 1.803289 8 1 0 3.505364 -1.848529 -0.809333 9 1 0 1.384851 -2.614939 0.250989 10 6 0 -0.563199 -1.050608 1.152856 11 6 0 0.036214 1.777389 0.900076 12 1 0 2.381223 2.266722 -0.231454 13 1 0 3.995456 0.551371 -1.055701 14 1 0 0.157229 2.820811 0.635660 15 16 0 -1.949345 -0.164025 -0.598222 16 8 0 -1.436044 1.183135 -0.560926 17 8 0 -3.209893 -0.656678 -0.151363 18 1 0 -0.819826 1.598890 1.539564 19 1 0 -0.825313 -2.100407 1.173876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351883 0.000000 3 C 2.460908 1.464661 0.000000 4 C 2.854452 2.504913 1.467563 0.000000 5 C 2.430955 2.825747 2.510806 1.462805 0.000000 6 C 1.451180 2.438460 2.866914 2.460044 1.351582 7 H 4.605108 3.448488 2.160520 2.796318 4.235773 8 H 1.090059 2.135770 3.461573 3.943367 3.391495 9 H 2.133151 1.089414 2.184448 3.478288 3.915099 10 C 3.689263 2.454479 1.363548 2.476640 3.773970 11 C 4.212828 3.765613 2.468993 1.361299 2.449300 12 H 3.435148 3.916323 3.483061 2.183363 1.090746 13 H 2.181988 3.396777 3.953586 3.460265 2.136891 14 H 4.862557 4.639537 3.461256 2.147239 2.704925 15 S 4.818031 3.897078 2.911063 3.254775 4.377731 16 O 4.803335 4.159653 3.000535 2.639778 3.645947 17 O 6.001965 4.916599 3.929951 4.455999 5.704125 18 H 4.925460 4.223492 2.780810 2.165429 3.457643 19 H 4.050243 2.705419 2.146673 3.471208 4.650977 6 7 8 9 10 6 C 0.000000 7 H 4.935370 0.000000 8 H 2.180699 5.558808 0.000000 9 H 3.439556 3.705619 2.491635 0.000000 10 C 4.226799 1.084583 4.586945 2.656200 0.000000 11 C 3.685302 2.713644 5.301355 4.640332 2.901854 12 H 2.133652 4.941955 4.304988 5.005609 4.646570 13 H 1.087814 6.017329 2.461789 4.306764 5.312758 14 H 4.047318 3.740100 5.924588 5.585911 3.971698 15 S 5.027533 2.532936 5.712790 4.224335 2.402853 16 O 4.586304 2.890030 5.802603 4.800211 2.947628 17 O 6.351856 2.809392 6.851869 5.010824 2.976770 18 H 4.613301 2.112794 6.009100 4.927209 2.689840 19 H 4.877336 1.794639 4.769835 2.449753 1.082231 11 12 13 14 15 11 C 0.000000 12 H 2.649316 0.000000 13 H 4.582989 2.495508 0.000000 14 H 1.083185 2.450521 4.768967 0.000000 15 S 3.155381 4.979645 6.005143 3.856081 0.000000 16 O 2.157593 3.981738 5.490457 2.579209 1.442120 17 O 4.191350 6.309775 7.361676 4.904064 1.425262 18 H 1.083333 3.718766 5.569528 1.806867 2.992292 19 H 3.981771 5.597200 5.936561 5.047123 2.855408 16 17 18 19 16 O 0.000000 17 O 2.588280 0.000000 18 H 2.228146 3.695841 0.000000 19 H 3.763533 3.086558 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): 1.9829663 0.6852973 0.5889712 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5804178299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.chk" B after Tr= 0.000382 0.000091 0.000337 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.422740128664E-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=4.06D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.02D-07 Max=9.99D-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 0.000042941 -0.000073888 -0.000187574 2 6 0.000022636 -0.000080402 -0.000084738 3 6 0.000353177 0.000025433 0.000338224 4 6 0.000534006 0.000120320 0.000422167 5 6 0.000333221 0.000067042 0.000062863 6 6 0.000119311 -0.000099785 -0.000188481 7 1 0.000065527 -0.000028217 -0.000001388 8 1 -0.000004294 -0.000005102 -0.000028189 9 1 -0.000000547 -0.000007794 -0.000022941 10 6 0.001162304 -0.000416503 0.002058200 11 6 0.001747321 0.000803049 0.002080759 12 1 0.000038690 0.000001841 -0.000009159 13 1 -0.000001063 -0.000018474 -0.000038905 14 1 0.000284792 0.000047255 0.000368519 15 16 -0.002643177 0.000337930 -0.002442007 16 8 -0.002051543 -0.000007447 -0.002297157 17 8 -0.000258227 -0.000714290 -0.000191844 18 1 0.000129832 0.000087249 -0.000062731 19 1 0.000125093 -0.000038216 0.000224383 ------------------------------------------------------------------- Cartesian Forces: Max 0.002643177 RMS 0.000818965 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 = 0.000002068 at pt 14 Maximum DWI gradient std dev = 0.039183266 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 0.53843 # 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 2.765687 -1.141835 -0.435982 2 6 0 1.615770 -1.556434 0.139555 3 6 0 0.633987 -0.607965 0.673863 4 6 0 0.939144 0.824621 0.542457 5 6 0 2.187057 1.199391 -0.125639 6 6 0 3.059826 0.273184 -0.578252 7 1 0 -1.199969 -0.460098 1.804145 8 1 0 3.504878 -1.849179 -0.811992 9 1 0 1.384692 -2.615466 0.249123 10 6 0 -0.553081 -1.053355 1.167725 11 6 0 0.050932 1.782222 0.915081 12 1 0 2.384743 2.266842 -0.231817 13 1 0 3.995552 0.549835 -1.059248 14 1 0 0.180226 2.827702 0.663945 15 16 0 -1.956493 -0.162529 -0.605003 16 8 0 -1.447726 1.182122 -0.573484 17 8 0 -3.211457 -0.660858 -0.152424 18 1 0 -0.817572 1.602389 1.536453 19 1 0 -0.815447 -2.102865 1.191577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351090 0.000000 3 C 2.461893 1.465939 0.000000 4 C 2.856667 2.507903 1.470609 0.000000 5 C 2.431555 2.826883 2.513516 1.464271 0.000000 6 C 1.452252 2.438862 2.868608 2.461171 1.350720 7 H 4.605362 3.449811 2.159351 2.796098 4.236734 8 H 1.090011 2.135385 3.462715 3.945469 3.391388 9 H 2.132628 1.089472 2.184954 3.481200 3.916295 10 C 3.686994 2.452374 1.360662 2.478808 3.775713 11 C 4.212525 3.767862 2.472070 1.358222 2.446593 12 H 3.435968 3.917484 3.485674 2.183863 1.090782 13 H 2.182378 3.396595 3.955287 3.461588 2.136399 14 H 4.863298 4.642889 3.465516 2.145471 2.702260 15 S 4.825618 3.906200 2.923097 3.267391 4.387895 16 O 4.813785 4.170506 3.015595 2.659000 3.662310 17 O 6.003166 4.918275 3.933572 4.462847 5.710096 18 H 4.925546 4.225002 2.781501 2.163100 3.457275 19 H 4.049327 2.704839 2.145603 3.474208 4.653492 6 7 8 9 10 6 C 0.000000 7 H 4.935522 0.000000 8 H 2.181085 5.559613 0.000000 9 H 3.440192 3.707314 2.491656 0.000000 10 C 4.226256 1.084181 4.584719 2.653108 0.000000 11 C 3.682483 2.717202 5.300905 4.643497 2.910181 12 H 2.133173 4.942824 4.304990 5.006829 4.649004 13 H 1.087876 6.017675 2.461131 4.306687 5.312220 14 H 4.044837 3.743611 5.924940 5.590249 3.981726 15 S 5.035278 2.542611 5.719634 4.232014 2.430165 16 O 4.598284 2.900240 5.811537 4.808424 2.971458 17 O 6.354743 2.813282 6.852466 5.010620 2.993963 18 H 4.612264 2.114649 6.009333 4.929248 2.694234 19 H 4.878079 1.794932 4.769052 2.447773 1.082070 11 12 13 14 15 11 C 0.000000 12 H 2.645167 0.000000 13 H 4.580041 2.495488 0.000000 14 H 1.082966 2.444759 4.766002 0.000000 15 S 3.181583 4.988732 6.011709 3.888095 0.000000 16 O 2.195888 3.997646 5.501366 2.624765 1.438028 17 O 4.213240 6.316264 7.364040 4.933561 1.424112 18 H 1.082932 3.717943 5.568814 1.805066 2.999652 19 H 3.990108 5.600144 5.937065 5.057692 2.880033 16 17 18 19 16 O 0.000000 17 O 2.585462 0.000000 18 H 2.241775 3.702065 0.000000 19 H 3.782375 3.102674 3.721270 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9685425 0.6822963 0.5873724 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1904654911 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.470390161712E-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=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030761 -0.000112531 -0.000254439 2 6 0.000058570 -0.000075313 -0.000106673 3 6 0.000397059 0.000034162 0.000456239 4 6 0.000627511 0.000191192 0.000556065 5 6 0.000471600 0.000048071 0.000109993 6 6 0.000154303 -0.000113726 -0.000238647 7 1 0.000072271 -0.000012429 0.000022578 8 1 -0.000009138 -0.000008889 -0.000040702 9 1 -0.000003056 -0.000006196 -0.000027141 10 6 0.001455198 -0.000391141 0.002442123 11 6 0.002115051 0.000856388 0.002419293 12 1 0.000051408 0.000000180 -0.000003781 13 1 -0.000001296 -0.000022821 -0.000050493 14 1 0.000329234 0.000044371 0.000427290 15 16 -0.003258270 0.000467058 -0.002988603 16 8 -0.002432480 0.000010972 -0.002716697 17 8 -0.000339498 -0.000963422 -0.000237191 18 1 0.000128788 0.000088788 -0.000041946 19 1 0.000151982 -0.000034714 0.000272732 ------------------------------------------------------------------- Cartesian Forces: Max 0.003258270 RMS 0.000986094 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 = 0.021769892 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 0.80768 # 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 2.765577 -1.142875 -0.437556 2 6 0 1.616549 -1.556872 0.138682 3 6 0 0.635610 -0.608202 0.677138 4 6 0 0.942319 0.826723 0.546261 5 6 0 2.190546 1.199484 -0.125055 6 6 0 3.060714 0.272839 -0.579710 7 1 0 -1.197522 -0.457721 1.806377 8 1 0 3.504059 -1.850001 -0.815232 9 1 0 1.384363 -2.615816 0.247226 10 6 0 -0.543105 -1.055458 1.182658 11 6 0 0.065105 1.786668 0.929798 12 1 0 2.388701 2.266829 -0.231709 13 1 0 3.995641 0.548197 -1.063117 14 1 0 0.203244 2.834040 0.692415 15 16 0 -1.963995 -0.161070 -0.611978 16 8 0 -1.459205 1.181590 -0.585956 17 8 0 -3.213142 -0.665580 -0.153532 18 1 0 -0.814187 1.606046 1.534936 19 1 0 -0.805068 -2.104820 1.210312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350448 0.000000 3 C 2.462758 1.467021 0.000000 4 C 2.858580 2.510425 1.473163 0.000000 5 C 2.432069 2.827813 2.515764 1.465499 0.000000 6 C 1.453120 2.439169 2.870023 2.462153 1.350028 7 H 4.605521 3.450846 2.158286 2.795820 4.237424 8 H 1.089965 2.135081 3.463702 3.947281 3.391315 9 H 2.132190 1.089520 2.185399 3.483662 3.917274 10 C 3.685120 2.450593 1.358292 2.480744 3.777264 11 C 4.212414 3.769895 2.474817 1.355765 2.444382 12 H 3.436639 3.918431 3.487856 2.184299 1.090810 13 H 2.182684 3.396427 3.956710 3.462723 2.136001 14 H 4.863972 4.645875 3.469323 2.144041 2.699888 15 S 4.833551 3.915616 2.935931 3.280841 4.398683 16 O 4.824307 4.181452 3.031008 2.678649 3.678781 17 O 6.004462 4.919930 3.937791 4.470407 5.716565 18 H 4.925647 4.226352 2.782198 2.161050 3.456774 19 H 4.048495 2.704231 2.144689 3.476819 4.655677 6 7 8 9 10 6 C 0.000000 7 H 4.935555 0.000000 8 H 2.181393 5.560229 0.000000 9 H 3.440684 3.708701 2.491666 0.000000 10 C 4.225852 1.083780 4.582837 2.650450 0.000000 11 C 3.680213 2.720276 5.300651 4.646312 2.917454 12 H 2.132769 4.943477 4.304976 5.007824 4.651184 13 H 1.087930 6.017874 2.460581 4.306594 5.311820 14 H 4.042670 3.746832 5.925252 5.594119 3.990685 15 S 5.043512 2.554198 5.726553 4.239754 2.457555 16 O 4.610373 2.911885 5.820404 4.816676 2.995266 17 O 6.357950 2.819074 6.852845 5.010098 3.011064 18 H 4.611294 2.116544 6.009559 4.931120 2.698368 19 H 4.878700 1.795062 4.768263 2.445866 1.081919 11 12 13 14 15 11 C 0.000000 12 H 2.641733 0.000000 13 H 4.577623 2.495434 0.000000 14 H 1.082784 2.439662 4.763322 0.000000 15 S 3.207492 4.998526 6.018625 3.920338 0.000000 16 O 2.233192 4.013678 5.512187 2.669936 1.434652 17 O 4.234859 6.323431 7.366624 4.963332 1.423050 18 H 1.082576 3.717010 5.568067 1.803601 3.008986 19 H 3.997445 5.602758 5.937490 5.067272 2.905515 16 17 18 19 16 O 0.000000 17 O 2.583665 0.000000 18 H 2.257075 3.710282 0.000000 19 H 3.801969 3.119344 3.725049 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9542279 0.6791878 0.5857275 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7948067104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.523978253221E-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 0.000016633 -0.000134860 -0.000314138 2 6 0.000077825 -0.000057304 -0.000108138 3 6 0.000441938 0.000057104 0.000535308 4 6 0.000703596 0.000221094 0.000642346 5 6 0.000571270 0.000025247 0.000166891 6 6 0.000182614 -0.000132399 -0.000271147 7 1 0.000079379 0.000001475 0.000045763 8 1 -0.000014976 -0.000012136 -0.000051930 9 1 -0.000005839 -0.000003609 -0.000028526 10 6 0.001584990 -0.000300649 0.002594473 11 6 0.002242312 0.000824233 0.002521700 12 1 0.000061530 -0.000001774 0.000004211 13 1 -0.000001250 -0.000025642 -0.000057814 14 1 0.000341368 0.000033715 0.000445199 15 16 -0.003611686 0.000539693 -0.003265354 16 8 -0.002579197 0.000055372 -0.002874499 17 8 -0.000383758 -0.001149289 -0.000266805 18 1 0.000127661 0.000085482 -0.000015254 19 1 0.000165589 -0.000025751 0.000297714 ------------------------------------------------------------------- Cartesian Forces: Max 0.003611686 RMS 0.001062860 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 = 0.015075641 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 1.07694 # 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 2.765433 -1.143915 -0.439420 2 6 0 1.617306 -1.557175 0.137913 3 6 0 0.637641 -0.608175 0.680595 4 6 0 0.945966 0.828652 0.550276 5 6 0 2.194322 1.199482 -0.124113 6 6 0 3.061743 0.272311 -0.581277 7 1 0 -1.194144 -0.455087 1.809782 8 1 0 3.502864 -1.850995 -0.819102 9 1 0 1.383869 -2.615998 0.245346 10 6 0 -0.533261 -1.056889 1.197567 11 6 0 0.078793 1.790716 0.944204 12 1 0 2.393155 2.266695 -0.231045 13 1 0 3.995752 0.546444 -1.067254 14 1 0 0.225896 2.839726 0.720572 15 16 0 -1.971824 -0.159613 -0.619112 16 8 0 -1.470545 1.181429 -0.598310 17 8 0 -3.214902 -0.670833 -0.154704 18 1 0 -0.809794 1.609700 1.534923 19 1 0 -0.794390 -2.106184 1.229747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349923 0.000000 3 C 2.463524 1.467940 0.000000 4 C 2.860241 2.512551 1.475303 0.000000 5 C 2.432508 2.828563 2.517625 1.466529 0.000000 6 C 1.453829 2.439396 2.871210 2.463014 1.349468 7 H 4.605610 3.451665 2.157298 2.795427 4.237836 8 H 1.089920 2.134839 3.464563 3.948852 3.391269 9 H 2.131819 1.089560 2.185784 3.485736 3.918064 10 C 3.683569 2.449100 1.356324 2.482411 3.778593 11 C 4.212423 3.771671 2.477192 1.353786 2.442606 12 H 3.437190 3.919191 3.489670 2.184671 1.090831 13 H 2.182928 3.396270 3.957908 3.463703 2.135679 14 H 4.864589 4.648468 3.472629 2.142877 2.697887 15 S 4.841771 3.925318 2.949535 3.295093 4.410095 16 O 4.834872 4.192470 3.046758 2.698746 3.695463 17 O 6.005770 4.921530 3.942555 4.478646 5.723523 18 H 4.925715 4.227475 2.782788 2.159226 3.456211 19 H 4.047767 2.703662 2.143901 3.479049 4.657550 6 7 8 9 10 6 C 0.000000 7 H 4.935468 0.000000 8 H 2.181645 5.560708 0.000000 9 H 3.441061 3.709872 2.491670 0.000000 10 C 4.225531 1.083392 4.581252 2.648195 0.000000 11 C 3.678402 2.722723 5.300526 4.648737 2.923638 12 H 2.132426 4.943863 4.304955 5.008623 4.653070 13 H 1.087978 6.017925 2.460128 4.306494 5.311502 14 H 4.040849 3.749491 5.925536 5.597470 3.998431 15 S 5.052206 2.567415 5.733497 4.247564 2.484933 16 O 4.622599 2.924635 5.829164 4.824924 3.018898 17 O 6.361427 2.826520 6.852925 5.009232 3.028015 18 H 4.610391 2.118163 6.009730 4.932716 2.702031 19 H 4.879222 1.795095 4.767525 2.444129 1.081778 11 12 13 14 15 11 C 0.000000 12 H 2.638947 0.000000 13 H 4.575669 2.495361 0.000000 14 H 1.082623 2.435354 4.761017 0.000000 15 S 3.233075 5.009053 6.025887 3.952311 0.000000 16 O 2.269588 4.029996 5.523000 2.714279 1.431820 17 O 4.256201 6.331287 7.369399 4.992917 1.422062 18 H 1.082267 3.716069 5.567325 1.802439 3.020041 19 H 4.003725 5.605036 5.937854 5.075655 2.931514 16 17 18 19 16 O 0.000000 17 O 2.582719 0.000000 18 H 2.273915 3.720244 0.000000 19 H 3.821960 3.136210 3.728426 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9401068 0.6759858 0.5840440 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3964750718 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579526832587E-02 A.U. after 14 cycles NFock= 13 Conv=0.86D-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=6.61D-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 -0.000000824 -0.000146761 -0.000365349 2 6 0.000085992 -0.000035685 -0.000097156 3 6 0.000483317 0.000084710 0.000587848 4 6 0.000762668 0.000226619 0.000694454 5 6 0.000641467 0.000003914 0.000223436 6 6 0.000203850 -0.000150665 -0.000288907 7 1 0.000085399 0.000013422 0.000064431 8 1 -0.000021172 -0.000014654 -0.000061655 9 1 -0.000008410 -0.000000860 -0.000027824 10 6 0.001606257 -0.000183050 0.002592920 11 6 0.002223033 0.000747834 0.002478139 12 1 0.000069625 -0.000003598 0.000013354 13 1 -0.000000828 -0.000027440 -0.000061461 14 1 0.000331775 0.000022027 0.000434333 15 16 -0.003773664 0.000574544 -0.003351206 16 8 -0.002586025 0.000102893 -0.002864202 17 8 -0.000397581 -0.001277801 -0.000286383 18 1 0.000126711 0.000078809 0.000011097 19 1 0.000168410 -0.000014258 0.000304129 ------------------------------------------------------------------- Cartesian Forces: Max 0.003773664 RMS 0.001080188 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 = 0.011754416 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 1.34620 # 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 2.765216 -1.144972 -0.441594 2 6 0 1.618043 -1.557358 0.137253 3 6 0 0.640067 -0.607904 0.684283 4 6 0 0.950084 0.830448 0.554525 5 6 0 2.198419 1.199396 -0.122813 6 6 0 3.062909 0.271614 -0.582942 7 1 0 -1.189946 -0.452086 1.814186 8 1 0 3.501251 -1.852158 -0.823654 9 1 0 1.383215 -2.616025 0.243528 10 6 0 -0.523554 -1.057637 1.212376 11 6 0 0.092049 1.794374 0.958275 12 1 0 2.398165 2.266451 -0.229758 13 1 0 3.995915 0.544558 -1.071601 14 1 0 0.247884 2.844734 0.747999 15 16 0 -1.979957 -0.158139 -0.626371 16 8 0 -1.481814 1.181564 -0.610520 17 8 0 -3.216698 -0.676604 -0.155955 18 1 0 -0.804483 1.613234 1.536328 19 1 0 -0.783619 -2.106895 1.249560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349493 0.000000 3 C 2.464203 1.468721 0.000000 4 C 2.861684 2.514339 1.477093 0.000000 5 C 2.432887 2.829162 2.519166 1.467395 0.000000 6 C 1.454412 2.439560 2.872207 2.463769 1.349015 7 H 4.605641 3.452323 2.156364 2.794882 4.237968 8 H 1.089877 2.134648 3.465316 3.950216 3.391243 9 H 2.131505 1.089594 2.186111 3.487477 3.918698 10 C 3.682288 2.447866 1.354679 2.483796 3.779691 11 C 4.212506 3.773174 2.479180 1.352180 2.441218 12 H 3.437646 3.919796 3.491174 2.184981 1.090845 13 H 2.183126 3.396123 3.958915 3.464550 2.135416 14 H 4.865166 4.650673 3.475425 2.141930 2.696301 15 S 4.850221 3.935294 2.963887 3.310129 4.422137 16 O 4.845469 4.203567 3.062857 2.719327 3.712451 17 O 6.007017 4.923050 3.947830 4.487545 5.730966 18 H 4.925710 4.228320 2.783192 2.157590 3.455637 19 H 4.047163 2.703183 2.143221 3.480917 4.659133 6 7 8 9 10 6 C 0.000000 7 H 4.935255 0.000000 8 H 2.181856 5.561091 0.000000 9 H 3.441349 3.710896 2.491675 0.000000 10 C 4.225256 1.083026 4.579927 2.646319 0.000000 11 C 3.676977 2.724459 5.300484 4.650762 2.928737 12 H 2.132135 4.943955 4.304934 5.009261 4.654649 13 H 1.088019 6.017825 2.459759 4.306396 5.311231 14 H 4.039396 3.751417 5.925815 5.600299 4.004905 15 S 5.061331 2.582022 5.740406 4.255449 2.512210 16 O 4.635006 2.938231 5.837794 4.833164 3.042242 17 O 6.365132 2.835417 6.852634 5.008008 3.044757 18 H 4.609552 2.119277 6.009809 4.933962 2.705073 19 H 4.879667 1.795076 4.766888 2.442638 1.081646 11 12 13 14 15 11 C 0.000000 12 H 2.636749 0.000000 13 H 4.574123 2.495281 0.000000 14 H 1.082477 2.431898 4.759148 0.000000 15 S 3.258315 5.020347 6.033494 3.983643 0.000000 16 O 2.305146 4.046751 5.533886 2.757456 1.429406 17 O 4.277271 6.339851 7.372342 5.021980 1.421136 18 H 1.082001 3.715199 5.566613 1.801535 3.032617 19 H 4.008933 5.606986 5.938176 5.082735 2.957701 16 17 18 19 16 O 0.000000 17 O 2.582488 0.000000 18 H 2.292176 3.731750 0.000000 19 H 3.842049 3.152948 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): 1.9262322 0.6727020 0.5823263 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9975296536 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.634515503236E-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 -0.000021488 -0.000152366 -0.000406799 2 6 0.000087638 -0.000015531 -0.000079530 3 6 0.000516573 0.000110292 0.000622000 4 6 0.000803906 0.000220062 0.000722225 5 6 0.000689266 -0.000013956 0.000273503 6 6 0.000217910 -0.000165217 -0.000294584 7 1 0.000089131 0.000023595 0.000077711 8 1 -0.000027272 -0.000016361 -0.000069686 9 1 -0.000010524 0.000001621 -0.000025688 10 6 0.001559669 -0.000062749 0.002492093 11 6 0.002122161 0.000654341 0.002347864 12 1 0.000075964 -0.000005145 0.000022512 13 1 -0.000000095 -0.000028505 -0.000062171 14 1 0.000308962 0.000012145 0.000404808 15 16 -0.003795996 0.000583870 -0.003306068 16 8 -0.002515023 0.000142002 -0.002749767 17 8 -0.000388348 -0.001355764 -0.000299078 18 1 0.000124489 0.000070087 0.000034117 19 1 0.000163080 -0.000002420 0.000296536 ------------------------------------------------------------------- Cartesian Forces: Max 0.003795996 RMS 0.001059476 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= -0.0000085573 Current lowest Hessian eigenvalue = 0.0000446066 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 = 0.009891215 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 1.61547 # 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 2.764892 -1.146054 -0.444090 2 6 0 1.618764 -1.557437 0.136709 3 6 0 0.642878 -0.607410 0.688236 4 6 0 0.954667 0.832144 0.559026 5 6 0 2.202861 1.199234 -0.121153 6 6 0 3.064208 0.270760 -0.584689 7 1 0 -1.185033 -0.448658 1.819431 8 1 0 3.499182 -1.853484 -0.828929 9 1 0 1.382409 -2.615910 0.241808 10 6 0 -0.513994 -1.057717 1.227009 11 6 0 0.104922 1.797673 0.971983 12 1 0 2.403775 2.266109 -0.227800 13 1 0 3.996151 0.542525 -1.076108 14 1 0 0.269005 2.849093 0.774360 15 16 0 -1.988362 -0.156642 -0.633722 16 8 0 -1.493081 1.181942 -0.622558 17 8 0 -3.218500 -0.682872 -0.157295 18 1 0 -0.798342 1.616581 1.539041 19 1 0 -0.772940 -2.106924 1.269444 --------------------------------------------------------------------- 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 2.862939 2.515844 1.478589 0.000000 5 C 2.433217 2.829646 2.520441 1.468123 0.000000 6 C 1.454896 2.439678 2.873041 2.464427 1.348647 7 H 4.605626 3.452857 2.155472 2.794171 4.237835 8 H 1.089835 2.134495 3.465972 3.951401 3.391236 9 H 2.131241 1.089621 2.186384 3.488935 3.919210 10 C 3.681232 2.446861 1.353294 2.484903 3.780565 11 C 4.212627 3.774409 2.480793 1.350869 2.440169 12 H 3.438029 3.920282 3.492420 2.185238 1.090854 13 H 2.183287 3.395987 3.959760 3.465279 2.135203 14 H 4.865723 4.652521 3.477731 2.141164 2.695139 15 S 4.858839 3.945523 2.978958 3.325924 4.434803 16 O 4.856104 4.214767 3.079332 2.740433 3.729839 17 O 6.008141 4.924472 3.953587 4.497079 5.738884 18 H 4.925606 4.228868 2.783365 2.156111 3.455090 19 H 4.046693 2.702827 2.142635 3.482448 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 3.711823 2.491685 0.000000 10 C 4.225001 1.082686 4.578832 2.644793 0.000000 11 C 3.675876 2.725465 5.300493 4.652402 2.932805 12 H 2.131891 4.943750 4.304919 5.009774 4.655928 13 H 1.088055 6.017578 2.459458 4.306304 5.310981 14 H 4.038313 3.752541 5.926112 5.602636 4.010130 15 S 5.070853 2.597802 5.747218 4.263408 2.539294 16 O 4.647642 2.952468 5.846289 4.841410 3.065221 17 O 6.369027 2.845574 6.851910 5.006424 3.061234 18 H 4.608770 2.119755 6.009771 4.934822 2.707413 19 H 4.880052 1.795035 4.766385 2.441441 1.081522 11 12 13 14 15 11 C 0.000000 12 H 2.635078 0.000000 13 H 4.572934 2.495201 0.000000 14 H 1.082341 2.429287 4.757741 0.000000 15 S 3.283211 5.032432 6.041435 4.014081 0.000000 16 O 2.339936 4.064080 5.544928 2.799236 1.427318 17 O 4.298082 6.349129 7.375432 5.050292 1.420260 18 H 1.081775 3.714454 5.565946 1.800848 3.046533 19 H 4.013104 5.608626 5.938469 5.088503 2.983772 16 17 18 19 16 O 0.000000 17 O 2.582842 0.000000 18 H 2.311727 3.744623 0.000000 19 H 3.861984 3.169270 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): 1.9126361 0.6693485 0.5805764 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5994139238 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.687416054200E-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 -0.000043754 -0.000153928 -0.000437762 2 6 0.000085565 0.000001113 -0.000059026 3 6 0.000540028 0.000130983 0.000641718 4 6 0.000828270 0.000207955 0.000732131 5 6 0.000719237 -0.000028026 0.000314445 6 6 0.000225437 -0.000175154 -0.000290860 7 1 0.000090411 0.000031828 0.000085978 8 1 -0.000032930 -0.000017261 -0.000075860 9 1 -0.000012105 0.000003666 -0.000022689 10 6 0.001472534 0.000045657 0.002331667 11 6 0.001980445 0.000560975 0.002170572 12 1 0.000080689 -0.000006428 0.000030887 13 1 0.000000794 -0.000029014 -0.000060727 14 1 0.000279707 0.000005353 0.000365073 15 16 -0.003719166 0.000573386 -0.003175639 16 8 -0.002404679 0.000170917 -0.002575123 17 8 -0.000363524 -0.001391047 -0.000306461 18 1 0.000120792 0.000060789 0.000052374 19 1 0.000152250 0.000008234 0.000279301 ------------------------------------------------------------------- Cartesian Forces: Max 0.003719166 RMS 0.001015427 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 = 0.008548280 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 1.88474 # 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 2.764435 -1.147170 -0.446912 2 6 0 1.619470 -1.557427 0.136287 3 6 0 0.646059 -0.606714 0.692477 4 6 0 0.959709 0.833769 0.563791 5 6 0 2.207665 1.199007 -0.119138 6 6 0 3.065635 0.269760 -0.586504 7 1 0 -1.179502 -0.444785 1.825379 8 1 0 3.496630 -1.854965 -0.834945 9 1 0 1.381462 -2.615669 0.240218 10 6 0 -0.504599 -1.057162 1.241395 11 6 0 0.117464 1.800663 0.985303 12 1 0 2.410022 2.265677 -0.225144 13 1 0 3.996477 0.540334 -1.080726 14 1 0 0.289160 2.852874 0.799413 15 16 0 -1.997005 -0.155129 -0.641136 16 8 0 -1.504417 1.182525 -0.634396 17 8 0 -3.220279 -0.689608 -0.158733 18 1 0 -0.791458 1.619723 1.542930 19 1 0 -0.762510 -2.106277 1.289120 --------------------------------------------------------------------- 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 2.864031 2.517115 1.479841 0.000000 5 C 2.433510 2.830043 2.521500 1.468736 0.000000 6 C 1.455300 2.439761 2.873734 2.464997 1.348348 7 H 4.605571 3.453295 2.154614 2.793301 4.237464 8 H 1.089795 2.134374 3.466541 3.952433 3.391247 9 H 2.131021 1.089645 2.186609 3.490158 3.919630 10 C 3.680362 2.446058 1.352120 2.485753 3.781233 11 C 4.212767 3.775396 2.482060 1.349789 2.439410 12 H 3.438359 3.920680 3.493454 2.185448 1.090858 13 H 2.183419 3.395864 3.960464 3.465906 2.135029 14 H 4.866278 4.654053 3.479591 2.140545 2.694378 15 S 4.867564 3.955973 2.994702 3.342443 4.448080 16 O 4.866798 4.226104 3.096209 2.762100 3.747708 17 O 6.009093 4.925780 3.959797 4.507218 5.747261 18 H 4.925397 4.229125 2.783298 2.154767 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 4.934465 0.000000 8 H 2.182186 5.561667 0.000000 9 H 3.441745 3.712682 2.491703 0.000000 10 C 4.224750 1.082376 4.577938 2.643582 0.000000 11 C 3.675045 2.725781 5.300536 4.653690 2.935934 12 H 2.131688 4.943271 4.304912 5.010193 4.656931 13 H 1.088087 6.017198 2.459210 4.306223 5.310737 14 H 4.037580 3.752882 5.926444 5.604532 4.014197 15 S 5.080732 2.614557 5.753871 4.271426 2.566098 16 O 4.660558 2.967188 5.854659 4.849693 3.087786 17 O 6.373075 2.856818 6.850707 5.004487 3.077396 18 H 4.608042 2.119563 6.009613 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 4.572051 2.495129 0.000000 14 H 1.082212 2.427462 4.756780 0.000000 15 S 3.307779 5.045318 6.049689 4.043490 0.000000 16 O 2.374029 4.082099 5.556208 2.839506 1.425485 17 O 4.318656 6.359120 7.378645 5.077734 1.419429 18 H 1.081585 3.713868 5.565337 1.800337 3.061632 19 H 4.016321 5.609985 5.938744 5.093034 3.009459 16 17 18 19 16 O 0.000000 17 O 2.583664 0.000000 18 H 2.332424 3.758702 0.000000 19 H 3.881566 3.184942 3.734746 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8993352 0.6659375 0.5787952 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2030890916 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.737372922760E-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 -0.000065654 -0.000152679 -0.000457801 2 6 0.000081451 0.000013929 -0.000038343 3 6 0.000553105 0.000146059 0.000648887 4 6 0.000837361 0.000193810 0.000728492 5 6 0.000734698 -0.000038818 0.000345490 6 6 0.000227439 -0.000180671 -0.000280197 7 1 0.000089534 0.000037954 0.000090060 8 1 -0.000037886 -0.000017428 -0.000080049 9 1 -0.000013176 0.000005255 -0.000019301 10 6 0.001363493 0.000134750 0.002139996 11 6 0.001823438 0.000477560 0.001972844 12 1 0.000083901 -0.000007530 0.000037986 13 1 0.000001699 -0.000029078 -0.000057847 14 1 0.000248842 0.000001651 0.000321530 15 16 -0.003574620 0.000547033 -0.002993910 16 8 -0.002278398 0.000190939 -0.002370148 17 8 -0.000329362 -0.001391715 -0.000309375 18 1 0.000115876 0.000052121 0.000065451 19 1 0.000138260 0.000016859 0.000256235 ------------------------------------------------------------------- Cartesian Forces: Max 0.003574620 RMS 0.000958118 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 = 0.007520913 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 2.15402 # 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 2.763826 -1.148324 -0.450049 2 6 0 1.620160 -1.557344 0.135992 3 6 0 0.649589 -0.605833 0.697010 4 6 0 0.965192 0.835345 0.568821 5 6 0 2.212839 1.198719 -0.116772 6 6 0 3.067182 0.268622 -0.588370 7 1 0 -1.173447 -0.440484 1.831907 8 1 0 3.493585 -1.856589 -0.841692 9 1 0 1.380382 -2.615317 0.238781 10 6 0 -0.495389 -1.056024 1.255470 11 6 0 0.129727 1.803405 0.998214 12 1 0 2.416922 2.265157 -0.221785 13 1 0 3.996906 0.537980 -1.085416 14 1 0 0.308341 2.856173 0.823016 15 16 0 -2.005846 -0.153611 -0.648585 16 8 0 -1.515889 1.183290 -0.646007 17 8 0 -3.222012 -0.696774 -0.160273 18 1 0 -0.783912 1.622689 1.547843 19 1 0 -0.752450 -2.104986 1.308350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348597 0.000000 3 C 2.465774 1.470415 0.000000 4 C 2.864983 2.518191 1.480889 0.000000 5 C 2.433777 2.830378 2.522380 1.469252 0.000000 6 C 1.455642 2.439820 2.874305 2.465488 1.348105 7 H 4.605484 3.453656 2.153785 2.792293 4.236894 8 H 1.089757 2.134276 3.467032 3.953332 3.391272 9 H 2.130839 1.089664 2.186792 3.491186 3.919984 10 C 3.679647 2.445424 1.351120 2.486375 3.781721 11 C 4.212915 3.776168 2.483024 1.348895 2.438892 12 H 3.438648 3.921014 3.494315 2.185621 1.090857 13 H 2.183529 3.395753 3.961045 3.466442 2.134887 14 H 4.866837 4.655320 3.481065 2.140050 2.693970 15 S 4.876335 3.966604 3.011058 3.359640 4.461942 16 O 4.877580 4.237617 3.113511 2.784356 3.766131 17 O 6.009836 4.926965 3.966422 4.517925 5.756074 18 H 4.925092 4.229124 2.783011 2.153545 3.454158 19 H 4.046155 2.702520 2.141708 3.484644 4.662444 6 7 8 9 10 6 C 0.000000 7 H 4.933914 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 2.642645 0.000000 11 C 3.674432 2.725498 5.300599 4.654673 2.938244 12 H 2.131520 4.942559 4.304914 5.010546 4.657690 13 H 1.088115 6.016703 2.459003 4.306156 5.310490 14 H 4.037157 3.752533 5.926817 5.606051 4.017248 15 S 5.090925 2.632114 5.760309 4.279481 2.592538 16 O 4.673808 2.982275 5.862933 4.858050 3.109913 17 O 6.377242 2.868987 6.848996 5.002208 3.093196 18 H 4.607367 2.118752 6.009345 4.935434 2.710023 19 H 4.880692 1.794970 4.765836 2.439957 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 3.332046 5.058999 6.058230 4.071839 0.000000 16 O 2.407500 4.100903 5.567802 2.878260 1.423857 17 O 4.339025 6.369804 7.381957 5.104281 1.418638 18 H 1.081428 3.713446 5.564788 1.799965 3.077769 19 H 4.018699 5.611095 5.939004 5.096462 3.034544 16 17 18 19 16 O 0.000000 17 O 2.584847 0.000000 18 H 2.354111 3.773844 0.000000 19 H 3.900655 3.199789 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): 1.8863355 0.6624812 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 333.8091618184 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783978960135E-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 -0.000085395 -0.000149399 -0.000466966 2 6 0.000076132 0.000023427 -0.000019441 3 6 0.000555918 0.000155897 0.000644563 4 6 0.000833132 0.000179494 0.000714276 5 6 0.000738270 -0.000047102 0.000366814 6 6 0.000225143 -0.000182382 -0.000264632 7 1 0.000086905 0.000041986 0.000090929 8 1 -0.000041943 -0.000016981 -0.000082169 9 1 -0.000013823 0.000006441 -0.000015894 10 6 0.001245316 0.000202186 0.001936919 11 6 0.001666719 0.000408494 0.001772293 12 1 0.000085713 -0.000008539 0.000043562 13 1 0.000002520 -0.000028789 -0.000054095 14 1 0.000219427 0.000000383 0.000278582 15 16 -0.003386821 0.000508449 -0.002785539 16 8 -0.002149744 0.000204034 -0.002154878 17 8 -0.000290616 -0.001365585 -0.000308393 18 1 0.000110179 0.000044814 0.000073656 19 1 0.000122968 0.000023171 0.000230415 ------------------------------------------------------------------- Cartesian Forces: Max 0.003386821 RMS 0.000894407 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 = 0.006716876 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 2.42329 # 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 2.763058 -1.149517 -0.453481 2 6 0 1.620831 -1.557195 0.135820 3 6 0 0.653438 -0.604784 0.701821 4 6 0 0.971092 0.836891 0.574107 5 6 0 2.218381 1.198373 -0.114069 6 6 0 3.068844 0.267354 -0.590269 7 1 0 -1.166955 -0.435801 1.838908 8 1 0 3.490054 -1.858344 -0.849127 9 1 0 1.379177 -2.614865 0.237509 10 6 0 -0.486381 -1.054365 1.269181 11 6 0 0.141768 1.805969 1.010704 12 1 0 2.424478 2.264552 -0.217737 13 1 0 3.997444 0.535459 -1.090142 14 1 0 0.326615 2.859099 0.845117 15 16 0 -2.014842 -0.152108 -0.656044 16 8 0 -1.527565 1.184220 -0.657364 17 8 0 -3.223682 -0.704326 -0.161914 18 1 0 -0.775782 1.625539 1.553618 19 1 0 -0.742845 -2.103110 1.326946 --------------------------------------------------------------------- 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 2.865815 2.519108 1.481770 0.000000 5 C 2.434022 2.830665 2.523113 1.469689 0.000000 6 C 1.455932 2.439861 2.874771 2.465910 1.347906 7 H 4.605371 3.453953 2.152987 2.791184 4.236171 8 H 1.089722 2.134198 3.467454 3.954119 3.391310 9 H 2.130689 1.089680 2.186940 3.492055 3.920287 10 C 3.679059 2.444932 1.350262 2.486806 3.782056 11 C 4.213063 3.776761 2.483737 1.348150 2.438567 12 H 3.438907 3.921301 3.495033 2.185764 1.090853 13 H 2.183619 3.395655 3.961523 3.466900 2.134769 14 H 4.867403 4.656367 3.482217 2.139655 2.693849 15 S 4.885099 3.977366 3.027942 3.377453 4.476351 16 O 4.888491 4.249341 3.131245 2.807213 3.785165 17 O 6.010346 4.928016 3.973412 4.529150 5.765293 18 H 4.924711 4.228913 2.782548 2.152435 3.453790 19 H 4.046062 2.702549 2.141347 3.485391 4.663172 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 3.714241 2.491767 0.000000 10 C 4.224231 1.081846 4.576641 2.641934 0.000000 11 C 3.673994 2.724740 5.300677 4.655404 2.939880 12 H 2.131382 4.941668 4.304925 5.010849 4.658244 13 H 1.088141 6.016120 2.458826 4.306103 5.310239 14 H 4.036991 3.751631 5.927231 5.607259 4.019452 15 S 5.101387 2.650318 5.766490 4.287537 2.618541 16 O 4.687443 2.997646 5.871155 4.866518 3.131598 17 O 6.381499 2.881930 6.846770 4.999600 3.108597 18 H 4.606742 2.117435 6.008992 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 4.755997 0.000000 15 S 3.356051 5.073452 6.067024 4.099180 0.000000 16 O 2.440429 4.120561 5.579777 2.915588 1.422397 17 O 4.359227 6.381149 7.385346 5.129982 1.417887 18 H 1.081299 3.713179 5.564300 1.799701 3.094820 19 H 4.020380 5.611992 5.939251 5.098963 3.058862 16 17 18 19 16 O 0.000000 17 O 2.586289 0.000000 18 H 2.376633 3.789926 0.000000 19 H 3.919160 3.213697 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): 1.8736363 0.6589917 0.5751391 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4179831485 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.827118044401E-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 -0.000101668 -0.000144632 -0.000465750 2 6 0.000069935 0.000030365 -0.000003693 3 6 0.000549167 0.000161362 0.000629806 4 6 0.000817764 0.000165973 0.000691686 5 6 0.000732166 -0.000053562 0.000379000 6 6 0.000219838 -0.000181062 -0.000245726 7 1 0.000083051 0.000044119 0.000089480 8 1 -0.000044977 -0.000016064 -0.000082263 9 1 -0.000014168 0.000007306 -0.000012759 10 6 0.001126521 0.000249011 0.001735803 11 6 0.001519150 0.000354382 0.001580212 12 1 0.000086253 -0.000009514 0.000047532 13 1 0.000003223 -0.000028223 -0.000049871 14 1 0.000193089 0.000000697 0.000238925 15 16 -0.003174654 0.000461388 -0.002567864 16 8 -0.002025904 0.000211957 -0.001942386 17 8 -0.000250654 -0.001319935 -0.000304008 18 1 0.000104136 0.000039145 0.000077748 19 1 0.000107731 0.000027289 0.000204128 ------------------------------------------------------------------- Cartesian Forces: Max 0.003174654 RMS 0.000828893 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 = 0.006100809 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 2.69257 # 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 2.762132 -1.150750 -0.457169 2 6 0 1.621478 -1.556989 0.135761 3 6 0 0.657566 -0.603582 0.706876 4 6 0 0.977376 0.838420 0.579627 5 6 0 2.224280 1.197971 -0.111049 6 6 0 3.070618 0.265963 -0.592180 7 1 0 -1.160107 -0.430796 1.846292 8 1 0 3.486063 -1.860218 -0.857168 9 1 0 1.377849 -2.614320 0.236397 10 6 0 -0.477590 -1.052255 1.282489 11 6 0 0.153645 1.808425 1.022773 12 1 0 2.432674 2.263858 -0.213039 13 1 0 3.998099 0.532772 -1.094867 14 1 0 0.344106 2.861755 0.865742 15 16 0 -2.023953 -0.150640 -0.663493 16 8 0 -1.539502 1.185306 -0.668449 17 8 0 -3.225272 -0.712221 -0.163652 18 1 0 -0.767136 1.628353 1.560101 19 1 0 -0.733743 -2.100719 1.344774 --------------------------------------------------------------------- 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 2.519894 1.482512 0.000000 5 C 2.434250 2.830916 2.523725 1.470061 0.000000 6 C 1.456182 2.439889 2.875148 2.466273 1.347743 7 H 4.605239 3.454192 2.152222 2.790015 4.235344 8 H 1.089688 2.134135 3.467818 3.954811 3.391357 9 H 2.130567 1.089694 2.187059 3.492793 3.920552 10 C 3.678575 2.444551 1.349525 2.487085 3.782270 11 C 4.213211 3.777213 2.484252 1.347524 2.438388 12 H 3.439140 3.921552 3.495636 2.185884 1.090846 13 H 2.183693 3.395567 3.961911 3.467293 2.134671 14 H 4.867970 4.657236 3.483110 2.139340 2.693948 15 S 4.893813 3.988206 3.045261 3.395816 4.491262 16 O 4.899577 4.261306 3.149405 2.830671 3.804854 17 O 6.010613 4.928921 3.980710 4.540837 5.774878 18 H 4.924279 4.228549 2.781961 2.151429 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 3.714937 2.491811 0.000000 10 C 4.223963 1.081626 4.576186 2.641403 0.000000 11 C 3.673689 2.723645 5.300766 4.655936 2.940987 12 H 2.131268 4.940656 4.304942 5.011115 4.658632 13 H 1.088165 6.015477 2.458674 4.306062 5.309984 14 H 4.037021 3.750337 5.927675 5.608217 4.020987 15 S 5.112073 2.669034 5.772386 4.295553 2.644049 16 O 4.701512 3.013246 5.879382 4.875125 3.152855 17 O 6.385821 2.895511 6.844039 4.996672 3.123571 18 H 4.606167 2.115757 6.008578 4.934920 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 4.756029 0.000000 15 S 3.379846 5.088638 6.076039 4.125625 0.000000 16 O 2.472904 4.141118 5.592196 2.951644 1.421080 17 O 4.379308 6.393109 7.388792 5.154940 1.417174 18 H 1.081196 3.713041 5.563867 1.799520 3.112680 19 H 4.021511 5.612710 5.939482 5.100723 3.082302 16 17 18 19 16 O 0.000000 17 O 2.587904 0.000000 18 H 2.399849 3.806842 0.000000 19 H 3.937039 3.226606 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): 1.8612333 0.6554799 0.5732638 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0297333383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.866855134728E-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 -0.000113716 -0.000138800 -0.000455164 2 6 0.000062913 0.000035441 0.000008090 3 6 0.000534097 0.000163417 0.000606013 4 6 0.000793575 0.000153678 0.000662550 5 6 0.000718285 -0.000058660 0.000382815 6 6 0.000212764 -0.000177494 -0.000224610 7 1 0.000078447 0.000044689 0.000086484 8 1 -0.000046939 -0.000014836 -0.000080502 9 1 -0.000014340 0.000007931 -0.000010102 10 6 0.001012565 0.000278244 0.001545109 11 6 0.001385052 0.000313503 0.001403316 12 1 0.000085665 -0.000010475 0.000049927 13 1 0.000003827 -0.000027457 -0.000045430 14 1 0.000170428 0.000001823 0.000203912 15 16 -0.002952402 0.000409595 -0.002352521 16 8 -0.001910069 0.000216019 -0.001740793 17 8 -0.000211667 -0.001261226 -0.000296730 18 1 0.000098099 0.000035026 0.000078707 19 1 0.000093415 0.000029579 0.000178929 ------------------------------------------------------------------- Cartesian Forces: Max 0.002952402 RMS 0.000764567 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 = 0.005658913 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 2.96186 # 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 2.761059 -1.152019 -0.461065 2 6 0 1.622088 -1.556728 0.135797 3 6 0 0.661926 -0.602239 0.712130 4 6 0 0.984008 0.839945 0.585351 5 6 0 2.230520 1.197511 -0.107739 6 6 0 3.072501 0.264457 -0.594080 7 1 0 -1.152972 -0.425533 1.853986 8 1 0 3.481655 -1.862197 -0.865708 9 1 0 1.376391 -2.613690 0.235425 10 6 0 -0.469027 -1.049760 1.295367 11 6 0 0.165417 1.810836 1.034437 12 1 0 2.441481 2.263072 -0.207753 13 1 0 3.998879 0.529920 -1.099554 14 1 0 0.360961 2.864233 0.884980 15 16 0 -2.033139 -0.149226 -0.670915 16 8 0 -1.551752 1.186540 -0.679246 17 8 0 -3.226769 -0.720414 -0.165480 18 1 0 -0.758027 1.631213 1.567157 19 1 0 -0.725163 -2.097885 1.361753 --------------------------------------------------------------------- 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 2.788826 4.234460 8 H 1.089655 2.134084 3.468132 3.955425 3.391412 9 H 2.130466 1.089706 2.187153 3.493423 3.920785 10 C 3.678173 2.444254 1.348886 2.487251 3.782392 11 C 4.213358 3.777556 2.484619 1.346995 2.438315 12 H 3.439352 3.921773 3.496142 2.185985 1.090838 13 H 2.183755 3.395487 3.962226 3.467632 2.134589 14 H 4.868530 4.657963 3.483803 2.139090 2.694198 15 S 4.902445 3.999067 3.062909 3.414651 4.506624 16 O 4.910886 4.273533 3.167970 2.854717 3.825222 17 O 6.010635 4.929666 3.988247 4.552923 5.784788 18 H 4.923822 4.228086 2.781303 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 3.715567 2.491861 0.000000 10 C 4.223695 1.081432 4.575826 2.641006 0.000000 11 C 3.673485 2.722344 5.300864 4.656318 2.941702 12 H 2.131172 4.939580 4.304964 5.011350 4.658893 13 H 1.088187 6.014803 2.458543 4.306030 5.309728 14 H 4.037190 3.748803 5.928135 5.608980 4.022019 15 S 5.122949 2.688152 5.777990 4.303478 2.669021 16 O 4.716059 3.029038 5.887678 4.883891 3.173709 17 O 6.390186 2.909610 6.840829 4.993425 3.138102 18 H 4.605639 2.113872 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 3.403486 5.104501 6.085246 4.151321 0.000000 16 O 2.505020 4.162588 5.605115 2.986625 1.419886 17 O 4.399313 6.405626 7.392281 5.179283 1.416500 18 H 1.081113 3.713005 5.563484 1.799400 3.131268 19 H 4.022234 5.613282 5.939694 5.101920 3.104804 16 17 18 19 16 O 0.000000 17 O 2.589617 0.000000 18 H 2.423646 3.824509 0.000000 19 H 3.954286 3.238502 3.734895 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8491211 0.6519559 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 332.6444933494 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.903360852840E-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 -0.000121303 -0.000132265 -0.000436677 2 6 0.000055060 0.000039166 0.000015651 3 6 0.000512351 0.000162946 0.000574984 4 6 0.000762836 0.000142738 0.000628518 5 6 0.000698265 -0.000062651 0.000379160 6 6 0.000204982 -0.000172390 -0.000202106 7 1 0.000073495 0.000044098 0.000082549 8 1 -0.000047849 -0.000013444 -0.000077177 9 1 -0.000014452 0.000008385 -0.000008043 10 6 0.000906648 0.000293714 0.001369637 11 6 0.001265789 0.000283049 0.001244980 12 1 0.000084100 -0.000011406 0.000050853 13 1 0.000004379 -0.000026560 -0.000040925 14 1 0.000151387 0.000003196 0.000173963 15 16 -0.002730526 0.000356527 -0.002146816 16 8 -0.001803085 0.000217108 -0.001554709 17 8 -0.000174881 -0.001194862 -0.000287122 18 1 0.000092316 0.000032154 0.000077525 19 1 0.000080487 0.000030499 0.000155753 ------------------------------------------------------------------- Cartesian Forces: Max 0.002730526 RMS 0.000703280 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 = 0.005379883 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 3.23114 # 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 2.759855 -1.153323 -0.465112 2 6 0 1.622649 -1.556417 0.135905 3 6 0 0.666470 -0.600765 0.717527 4 6 0 0.990946 0.841476 0.591239 5 6 0 2.237074 1.196994 -0.104180 6 6 0 3.074497 0.262842 -0.595942 7 1 0 -1.145608 -0.420068 1.861930 8 1 0 3.476888 -1.864273 -0.874619 9 1 0 1.374790 -2.612976 0.234558 10 6 0 -0.460695 -1.046939 1.307803 11 6 0 0.177140 1.813251 1.045725 12 1 0 2.450851 2.262190 -0.201961 13 1 0 3.999797 0.526908 -1.104159 14 1 0 0.377337 2.866608 0.902961 15 16 0 -2.042368 -0.147884 -0.678295 16 8 0 -1.564355 1.187917 -0.689748 17 8 0 -3.228163 -0.728866 -0.167388 18 1 0 -0.748497 1.634187 1.574681 19 1 0 -0.717105 -2.094675 1.377849 --------------------------------------------------------------------- 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 1.483675 0.000000 5 C 2.434659 2.831330 2.524665 1.470658 0.000000 6 C 1.456585 2.439911 2.875694 2.466860 1.347497 7 H 4.604935 3.454518 2.150799 2.787653 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 1.348332 2.487336 3.782445 11 C 4.213503 3.777821 2.484881 1.346546 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 4.658575 3.484345 2.138889 2.694544 15 S 4.910977 4.009892 3.080783 3.433882 4.522381 16 O 4.922464 4.286031 3.186909 2.879325 3.846275 17 O 6.010421 4.930234 3.995955 4.565345 5.794976 18 H 4.923362 4.227571 2.780621 2.149700 3.453019 19 H 4.046220 2.703071 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 5.562543 0.000000 9 H 3.442247 3.716126 2.491916 0.000000 10 C 4.223429 1.081263 4.575539 2.640706 0.000000 11 C 3.673352 2.720950 5.300966 4.656592 2.942144 12 H 2.131091 4.938489 4.304987 5.011557 4.659059 13 H 1.088207 6.014120 2.458428 4.306007 5.309477 14 H 4.037448 3.747161 5.928595 5.609591 4.022691 15 S 5.133984 2.707584 5.783314 4.311258 2.693433 16 O 4.731122 3.045000 5.896115 4.892821 3.194192 17 O 6.394582 2.924128 6.837180 4.989851 3.152181 18 H 4.605157 2.111912 6.007675 4.933829 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 2.426033 4.756569 0.000000 15 S 3.427027 5.120974 6.094625 4.176422 0.000000 16 O 2.536871 4.184959 5.618581 3.020744 1.418799 17 O 4.419287 6.418631 7.395804 5.203144 1.415867 18 H 1.081047 3.713041 5.563141 1.799325 3.150521 19 H 4.022670 5.613735 5.939884 5.102710 3.126348 16 17 18 19 16 O 0.000000 17 O 2.591366 0.000000 18 H 2.447942 3.842860 0.000000 19 H 3.970920 3.249401 3.734186 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8372943 0.6484283 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 332.2623030870 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936861066288E-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 -0.000124624 -0.000125332 -0.000412058 2 6 0.000046427 0.000041880 0.000019227 3 6 0.000485751 0.000160646 0.000538754 4 6 0.000727636 0.000133120 0.000591188 5 6 0.000673499 -0.000065646 0.000369096 6 6 0.000197275 -0.000166359 -0.000178893 7 1 0.000068511 0.000042724 0.000078106 8 1 -0.000047784 -0.000012018 -0.000072658 9 1 -0.000014579 0.000008719 -0.000006613 10 6 0.000810343 0.000299198 0.001211582 11 6 0.001160979 0.000260024 0.001106199 12 1 0.000081718 -0.000012263 0.000050481 13 1 0.000004929 -0.000025592 -0.000036456 14 1 0.000135560 0.000004463 0.000148893 15 16 -0.002516254 0.000305027 -0.001954925 16 8 -0.001704534 0.000215897 -0.001386292 17 8 -0.000140901 -0.001125132 -0.000275740 18 1 0.000086927 0.000030157 0.000075055 19 1 0.000069120 0.000030486 0.000135054 ------------------------------------------------------------------- Cartesian Forces: Max 0.002516254 RMS 0.000646076 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 = 0.005244902 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 3.50043 # 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 2.758544 -1.154659 -0.469250 2 6 0 1.623145 -1.556055 0.136053 3 6 0 0.671149 -0.599169 0.723008 4 6 0 0.998152 0.843018 0.597249 5 6 0 2.243912 1.196419 -0.100416 6 6 0 3.076610 0.261124 -0.597740 7 1 0 -1.138058 -0.414445 1.870080 8 1 0 3.471826 -1.866434 -0.883764 9 1 0 1.373028 -2.612182 0.233746 10 6 0 -0.452594 -1.043843 1.319798 11 6 0 0.188863 1.815709 1.056677 12 1 0 2.460726 2.261211 -0.195763 13 1 0 4.000868 0.523738 -1.108638 14 1 0 0.393376 2.868935 0.919837 15 16 0 -2.051612 -0.146624 -0.685625 16 8 0 -1.577338 1.189431 -0.699955 17 8 0 -3.229443 -0.737542 -0.169365 18 1 0 -0.738569 1.637326 1.582603 19 1 0 -0.709552 -2.091149 1.393062 --------------------------------------------------------------------- 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 2.786522 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 3.439717 3.922137 3.496927 2.186152 1.090817 13 H 2.183850 3.395344 3.962686 3.468184 2.134458 14 H 4.869588 4.659097 3.484773 2.138728 2.694941 15 S 4.919406 4.020632 3.098785 3.453435 4.538475 16 O 4.934354 4.298801 3.206182 2.904460 3.868003 17 O 6.009984 4.930603 4.003760 4.578037 5.805391 18 H 4.922914 4.227041 2.779950 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 4.930513 0.000000 8 H 2.182776 5.562640 0.000000 9 H 3.442303 3.716610 2.491971 0.000000 10 C 4.223171 1.081117 4.575305 2.640472 0.000000 11 C 3.673270 2.719546 5.301070 4.656789 2.942403 12 H 2.131020 4.937417 4.305012 5.011738 4.659156 13 H 1.088226 6.013444 2.458328 4.305988 5.309231 14 H 4.037755 3.745509 5.929044 5.610088 4.023116 15 S 5.145157 2.727258 5.788383 4.318839 2.717274 16 O 4.746729 3.061121 5.904757 4.901909 3.214337 17 O 6.398996 2.938983 6.833138 4.985931 3.165804 18 H 4.604717 2.109976 6.007224 4.933212 2.709154 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 2.426485 4.756960 0.000000 15 S 3.450521 5.137978 6.104166 4.201079 0.000000 16 O 2.568550 4.208192 5.632633 3.054206 1.417809 17 O 4.439267 6.432048 7.399356 5.226648 1.415272 18 H 1.080995 3.713126 5.562834 1.799283 3.170397 19 H 4.022915 5.614095 5.940050 5.103217 3.146942 16 17 18 19 16 O 0.000000 17 O 2.593106 0.000000 18 H 2.472694 3.861845 0.000000 19 H 3.986976 3.259338 3.733402 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8257486 0.6449041 0.5674509 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8831989857 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967604242874E-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 -0.000124175 -0.000118252 -0.000383189 2 6 0.000037219 0.000043785 0.000019460 3 6 0.000456072 0.000157059 0.000499404 4 6 0.000689776 0.000124669 0.000552037 5 6 0.000645210 -0.000067697 0.000353845 6 6 0.000190100 -0.000159886 -0.000155627 7 1 0.000063702 0.000040895 0.000073504 8 1 -0.000046878 -0.000010652 -0.000067341 9 1 -0.000014755 0.000008974 -0.000005766 10 6 0.000724123 0.000297885 0.001071313 11 6 0.001069263 0.000241858 0.000986353 12 1 0.000078681 -0.000012998 0.000049025 13 1 0.000005507 -0.000024598 -0.000032104 14 1 0.000122424 0.000005453 0.000128207 15 16 -0.002314228 0.000257235 -0.001778832 16 8 -0.001613503 0.000212810 -0.001236024 17 8 -0.000109827 -0.001055134 -0.000263155 18 1 0.000081997 0.000028691 0.000071944 19 1 0.000059292 0.000029903 0.000116946 ------------------------------------------------------------------- Cartesian Forces: Max 0.002314228 RMS 0.000593439 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 = 0.005230931 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 3.76973 # 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 2.757153 -1.156024 -0.473419 2 6 0 1.623560 -1.555643 0.136213 3 6 0 0.675918 -0.597459 0.728518 4 6 0 1.005584 0.844577 0.603337 5 6 0 2.250998 1.195786 -0.096498 6 6 0 3.078846 0.259308 -0.599444 7 1 0 -1.130357 -0.408698 1.878402 8 1 0 3.466539 -1.868674 -0.893011 9 1 0 1.371083 -2.611308 0.232937 10 6 0 -0.444722 -1.040510 1.331360 11 6 0 0.200627 1.818232 1.067341 12 1 0 2.471036 2.260133 -0.189268 13 1 0 4.002112 0.520415 -1.112942 14 1 0 0.409202 2.871252 0.935768 15 16 0 -2.060849 -0.145453 -0.692897 16 8 0 -1.590718 1.191075 -0.709872 17 8 0 -3.230598 -0.746412 -0.171399 18 1 0 -0.728260 1.640660 1.590883 19 1 0 -0.702481 -2.087351 1.407423 --------------------------------------------------------------------- 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 2.525323 1.471113 0.000000 6 C 1.456892 2.439897 2.876038 2.467314 1.347323 7 H 4.604594 3.454673 2.149533 2.785450 4.231803 8 H 1.089567 2.133978 3.468848 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 3.782421 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 4.659544 3.485118 2.138596 2.695361 15 S 4.927734 4.031244 3.116829 3.473240 4.554848 16 O 4.946591 4.311833 3.225749 2.930079 3.890377 17 O 6.009339 4.930753 4.011596 4.590937 5.815982 18 H 4.922488 4.226521 2.779311 2.148304 3.452702 19 H 4.046480 2.703544 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 2.718189 5.301173 4.656933 2.942547 12 H 2.130957 4.936390 4.305035 5.011895 4.659205 13 H 1.088244 6.012788 2.458242 4.305972 5.308995 14 H 4.038084 3.743911 5.929472 5.610495 4.023376 15 S 5.156455 2.747125 5.793233 4.326172 2.740549 16 O 4.762900 3.077396 5.913667 4.911138 3.234178 17 O 6.403420 2.954107 6.828751 4.981646 3.178975 18 H 4.604316 2.108131 6.006788 4.932595 2.708582 19 H 4.881881 1.795209 4.766607 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 2.427000 4.757378 0.000000 15 S 3.474014 5.155431 6.113862 4.225424 0.000000 16 O 2.600140 4.232228 5.647299 3.087200 1.416905 17 O 4.459280 6.445794 7.402935 5.249900 1.414718 18 H 1.080953 3.713244 5.562557 1.799265 3.190869 19 H 4.023038 5.614379 5.940191 5.103532 3.166619 16 17 18 19 16 O 0.000000 17 O 2.594806 0.000000 18 H 2.497886 3.881423 0.000000 19 H 4.002497 3.268359 3.732611 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8144799 0.6413894 0.5654542 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5072354237 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995841091992E-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=5.67D-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 -0.000120654 -0.000111214 -0.000351895 2 6 0.000027729 0.000045021 0.000017224 3 6 0.000424918 0.000152557 0.000458863 4 6 0.000650732 0.000117192 0.000512434 5 6 0.000614455 -0.000068848 0.000334726 6 6 0.000183599 -0.000153327 -0.000132963 7 1 0.000059200 0.000038835 0.000068924 8 1 -0.000045290 -0.000009407 -0.000061596 9 1 -0.000014974 0.000009177 -0.000005393 10 6 0.000647725 0.000292193 0.000948125 11 6 0.000988914 0.000226619 0.000883821 12 1 0.000075153 -0.000013563 0.000046729 13 1 0.000006108 -0.000023608 -0.000027951 14 1 0.000111451 0.000006106 0.000111266 15 16 -0.002126995 0.000214511 -0.001619088 16 8 -0.001528968 0.000208203 -0.001103301 17 8 -0.000081529 -0.000986945 -0.000249881 18 1 0.000077534 0.000027495 0.000068626 19 1 0.000050892 0.000029004 0.000101329 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126995 RMS 0.000545477 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 = 0.005308653 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 4.03902 # 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 2.755707 -1.157417 -0.477564 2 6 0 1.623882 -1.555184 0.136357 3 6 0 0.680738 -0.595644 0.734005 4 6 0 1.013206 0.846153 0.609463 5 6 0 2.258297 1.195098 -0.092477 6 6 0 3.081211 0.257399 -0.601033 7 1 0 -1.122527 -0.402848 1.886870 8 1 0 3.461094 -1.870984 -0.902240 9 1 0 1.368936 -2.610357 0.232081 10 6 0 -0.437070 -1.036973 1.342505 11 6 0 0.212465 1.820830 1.077766 12 1 0 2.481709 2.258958 -0.182586 13 1 0 4.003543 0.516943 -1.117032 14 1 0 0.424914 2.873579 0.950906 15 16 0 -2.070064 -0.144373 -0.700109 16 8 0 -1.604499 1.192845 -0.719510 17 8 0 -3.231617 -0.755453 -0.173477 18 1 0 -0.717579 1.644198 1.599504 19 1 0 -0.695865 -2.083319 1.420975 --------------------------------------------------------------------- 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 2.869186 2.522533 1.484865 0.000000 5 C 2.435166 2.831766 2.525574 1.471304 0.000000 6 C 1.457018 2.439880 2.876157 2.467504 1.347254 7 H 4.604414 3.454698 2.148961 2.784444 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 2.443534 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 1.090794 13 H 2.183917 3.395215 3.962981 3.468613 2.134358 14 H 4.870529 4.659932 3.485399 2.138488 2.695783 15 S 4.935975 4.041695 3.134842 3.493233 4.571445 16 O 4.959200 4.325114 3.245567 2.956137 3.913357 17 O 6.008501 4.930662 4.019400 4.603983 5.826694 18 H 4.922090 4.226024 2.778717 2.147714 3.452583 19 H 4.046615 2.703774 2.140126 3.487303 4.665364 6 7 8 9 10 6 C 0.000000 7 H 4.929199 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 2.716909 5.301274 4.657040 2.942621 12 H 2.130901 4.935420 4.305057 5.012029 4.659219 13 H 1.088262 6.012157 2.458167 4.305957 5.308767 14 H 4.038419 3.742403 5.929875 5.610833 4.023529 15 S 5.167869 2.767146 5.797909 4.333217 2.763272 16 O 4.779641 3.093824 5.922893 4.920486 3.253749 17 O 6.407844 2.969448 6.824066 4.976970 3.191700 18 H 4.603952 2.106409 6.006374 4.932000 2.708027 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 4.757802 0.000000 15 S 3.497541 5.173245 6.123713 4.249565 0.000000 16 O 2.631714 4.256991 5.662596 3.119883 1.416079 17 O 4.479346 6.459786 7.406539 5.272981 1.414201 18 H 1.080921 3.713383 5.562307 1.799263 3.211918 19 H 4.023087 5.614601 5.940309 5.103719 3.185425 16 17 18 19 16 O 0.000000 17 O 2.596445 0.000000 18 H 2.523523 3.901560 0.000000 19 H 4.017529 3.276514 3.731853 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8034834 0.6378888 0.5634311 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1344916651 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102181241783E-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 -0.000114875 -0.000104384 -0.000319780 2 6 0.000018385 0.000045675 0.000013490 3 6 0.000393558 0.000147418 0.000418771 4 6 0.000611633 0.000110492 0.000473523 5 6 0.000582185 -0.000069176 0.000313091 6 6 0.000177668 -0.000146877 -0.000111587 7 1 0.000055066 0.000036683 0.000064479 8 1 -0.000043196 -0.000008313 -0.000055737 9 1 -0.000015203 0.000009343 -0.000005353 10 6 0.000580495 0.000283794 0.000840690 11 6 0.000918146 0.000213006 0.000796477 12 1 0.000071294 -0.000013933 0.000043851 13 1 0.000006713 -0.000022639 -0.000024065 14 1 0.000102185 0.000006439 0.000097415 15 16 -0.001955609 0.000177516 -0.001475385 16 8 -0.001449963 0.000202377 -0.000986839 17 8 -0.000055734 -0.000921771 -0.000236356 18 1 0.000073496 0.000026394 0.000065331 19 1 0.000043755 0.000027955 0.000087983 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955609 RMS 0.000502055 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 = 0.005448668 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 4.30832 # 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 2.754232 -1.158835 -0.481639 2 6 0 1.624100 -1.554679 0.136464 3 6 0 0.685575 -0.593732 0.739430 4 6 0 1.020984 0.847747 0.615592 5 6 0 2.265770 1.194355 -0.088403 6 6 0 3.083706 0.255403 -0.602487 7 1 0 -1.114587 -0.396911 1.895464 8 1 0 3.455551 -1.873359 -0.911346 9 1 0 1.366572 -2.609329 0.231137 10 6 0 -0.429629 -1.033257 1.353254 11 6 0 0.224398 1.823504 1.088000 12 1 0 2.492669 2.257689 -0.175821 13 1 0 4.005172 0.513330 -1.120874 14 1 0 0.440585 2.875929 0.965391 15 16 0 -2.079247 -0.143380 -0.707258 16 8 0 -1.618676 1.194733 -0.728882 17 8 0 -3.232488 -0.764643 -0.175589 18 1 0 -0.706533 1.647934 1.608461 19 1 0 -0.689673 -2.079082 1.433776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347569 0.000000 3 C 2.467730 1.472350 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 2.783508 4.230210 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 1.346716 2.487288 3.782302 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 4.870952 4.660270 3.485631 2.138397 2.696196 15 S 4.944145 4.051964 3.152771 3.513360 4.588211 16 O 4.972196 4.338627 3.265597 2.982585 3.936894 17 O 6.007484 4.930312 4.027119 4.617119 5.837475 18 H 4.921724 4.225560 2.778174 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 4.928585 0.000000 8 H 2.182954 5.562755 0.000000 9 H 3.442407 3.717651 2.492138 0.000000 10 C 4.222451 1.080784 4.574802 2.639979 0.000000 11 C 3.673192 2.715718 5.301371 4.657122 2.942651 12 H 2.130849 4.934513 4.305078 5.012142 4.659208 13 H 1.088278 6.011553 2.458102 4.305942 5.308550 14 H 4.038748 3.741000 5.930252 5.611117 4.023610 15 S 5.179391 2.787295 5.802453 4.339949 2.785468 16 O 4.796949 3.110407 5.932475 4.929932 3.273081 17 O 6.412257 2.984960 6.819124 4.971885 3.203987 18 H 4.603624 2.104821 6.005987 4.931437 2.707506 19 H 4.882068 1.795385 4.767054 2.440419 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 2.428092 4.758220 0.000000 15 S 3.521131 5.191336 6.133718 4.273585 0.000000 16 O 2.663332 4.282396 5.678524 3.152386 1.415323 17 O 4.499469 6.473941 7.410161 5.295947 1.413720 18 H 1.080896 3.713537 5.562082 1.799274 3.233529 19 H 4.023092 5.614774 5.940405 5.103822 3.203418 16 17 18 19 16 O 0.000000 17 O 2.598014 0.000000 18 H 2.549622 3.922220 0.000000 19 H 4.032121 3.283856 3.731146 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7927532 0.6344064 0.5613841 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7650706595 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104574224938E-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 -0.000107611 -0.000097842 -0.000288158 2 6 0.000009569 0.000045831 0.000009151 3 6 0.000363026 0.000141815 0.000380438 4 6 0.000573322 0.000104389 0.000436252 5 6 0.000549205 -0.000068792 0.000290147 6 6 0.000172051 -0.000140651 -0.000092040 7 1 0.000051310 0.000034521 0.000060232 8 1 -0.000040775 -0.000007373 -0.000050019 9 1 -0.000015390 0.000009479 -0.000005496 10 6 0.000521552 0.000273748 0.000747391 11 6 0.000855297 0.000200229 0.000722008 12 1 0.000067244 -0.000014102 0.000040620 13 1 0.000007267 -0.000021697 -0.000020532 14 1 0.000094235 0.000006499 0.000086048 15 16 -0.001799980 0.000146371 -0.001346912 16 8 -0.001375709 0.000195603 -0.000884983 17 8 -0.000032168 -0.000860175 -0.000222947 18 1 0.000069838 0.000025297 0.000062164 19 1 0.000037717 0.000026851 0.000076636 ------------------------------------------------------------------- Cartesian Forces: Max 0.001799980 RMS 0.000462888 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 = 0.005632695 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 4.57762 # 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 2.752748 -1.160278 -0.485606 2 6 0 1.624211 -1.554130 0.136520 3 6 0 0.690406 -0.591733 0.744764 4 6 0 1.028887 0.849358 0.621695 5 6 0 2.273379 1.193561 -0.084318 6 6 0 3.086330 0.253324 -0.603799 7 1 0 -1.106552 -0.390901 1.904168 8 1 0 3.449963 -1.875792 -0.920251 9 1 0 1.363986 -2.608227 0.230080 10 6 0 -0.422388 -1.029385 1.363633 11 6 0 0.236439 1.826249 1.098086 12 1 0 2.503847 2.256331 -0.169062 13 1 0 4.007002 0.509581 -1.124452 14 1 0 0.456265 2.878300 0.979341 15 16 0 -2.088390 -0.142467 -0.714350 16 8 0 -1.633237 1.196733 -0.738004 17 8 0 -3.233199 -0.773963 -0.177723 18 1 0 -0.695130 1.651853 1.617758 19 1 0 -0.683877 -2.074667 1.445885 --------------------------------------------------------------------- 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 2.467825 1.347143 7 H 4.604037 3.454670 2.147931 2.782639 4.229484 8 H 1.089489 2.133918 3.469329 3.957985 3.391764 9 H 2.130123 1.089766 2.187432 3.495790 3.921662 10 C 3.676725 2.443303 1.346421 2.487237 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 2.134282 14 H 4.871346 4.660567 3.485825 2.138320 2.696594 15 S 4.952260 4.062041 3.170577 3.533575 4.605099 16 O 4.985586 4.352356 3.285807 3.009378 3.960930 17 O 6.006296 4.929689 4.034707 4.630294 5.848271 18 H 4.921390 4.225131 2.777680 2.146712 3.452410 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 2.492192 0.000000 10 C 4.222231 1.080703 4.574674 2.639852 0.000000 11 C 3.673198 2.714618 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 4.039068 3.739703 5.930605 5.611357 4.023644 15 S 5.191012 2.807554 5.806907 4.346357 2.807169 16 O 4.814805 3.127147 5.942436 4.939458 3.292208 17 O 6.416643 3.000605 6.813958 4.966380 3.215848 18 H 4.603329 2.103365 6.005628 4.930912 2.707029 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 1.081312 2.428634 4.758625 0.000000 15 S 3.544799 5.209627 6.143871 4.297545 0.000000 16 O 2.695034 4.308353 5.695070 3.184802 1.414630 17 O 4.519644 6.488178 7.413791 5.318832 1.413274 18 H 1.080876 3.713700 5.561883 1.799294 3.255685 19 H 4.023070 5.614907 5.940481 5.103868 3.220663 16 17 18 19 16 O 0.000000 17 O 2.599507 0.000000 18 H 2.576198 3.943366 0.000000 19 H 4.046321 3.290437 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): 1.7822807 0.6309457 0.5593164 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3990884467 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106783430898E-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 -0.000099599 -0.000091645 -0.000258014 2 6 0.000001655 0.000045556 0.000004969 3 6 0.000334023 0.000135865 0.000344764 4 6 0.000536370 0.000098711 0.000401285 5 6 0.000516194 -0.000067826 0.000266911 6 6 0.000166427 -0.000134660 -0.000074762 7 1 0.000047914 0.000032391 0.000056213 8 1 -0.000038182 -0.000006573 -0.000044611 9 1 -0.000015485 0.000009590 -0.000005691 10 6 0.000469993 0.000262691 0.000666588 11 6 0.000798898 0.000187872 0.000658162 12 1 0.000063126 -0.000014084 0.000037241 13 1 0.000007720 -0.000020779 -0.000017398 14 1 0.000087301 0.000006339 0.000076642 15 16 -0.001659365 0.000120806 -0.001232596 16 8 -0.001305540 0.000188138 -0.000795913 17 8 -0.000010557 -0.000802279 -0.000209943 18 1 0.000066486 0.000024154 0.000059131 19 1 0.000032622 0.000025732 0.000067021 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659365 RMS 0.000427611 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 = 0.005848658 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 4.84692 # 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 2.751271 -1.161742 -0.489439 2 6 0 1.624214 -1.553541 0.136523 3 6 0 0.695211 -0.589656 0.749990 4 6 0 1.036889 0.850981 0.627754 5 6 0 2.281090 1.192719 -0.080258 6 6 0 3.089075 0.251169 -0.604966 7 1 0 -1.098433 -0.384829 1.912967 8 1 0 3.444371 -1.878278 -0.928897 9 1 0 1.361182 -2.607054 0.228900 10 6 0 -0.415334 -1.025378 1.373670 11 6 0 0.248594 1.829054 1.108060 12 1 0 2.515176 2.254890 -0.162385 13 1 0 4.009026 0.505705 -1.127766 14 1 0 0.471985 2.880689 0.992854 15 16 0 -2.097491 -0.141623 -0.721389 16 8 0 -1.648163 1.198838 -0.746890 17 8 0 -3.233738 -0.783397 -0.179870 18 1 0 -0.683384 1.655932 1.627392 19 1 0 -0.678442 -2.070095 1.457366 --------------------------------------------------------------------- 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 2.147471 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 4.871713 4.660829 3.485988 2.138254 2.696975 15 S 4.960337 4.071930 3.188240 3.553842 4.622065 16 O 4.999364 4.366286 3.306169 3.036471 3.985406 17 O 6.004940 4.928785 4.042129 4.643458 5.859034 18 H 4.921089 4.224738 2.777233 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 2.183050 5.562702 0.000000 9 H 3.442439 3.718074 2.492245 0.000000 10 C 4.222020 1.080633 4.574557 2.639736 0.000000 11 C 3.673215 2.713603 5.301556 4.657234 2.942640 12 H 2.130760 4.932888 4.305116 5.012316 4.659132 13 H 1.088310 6.010428 2.457999 4.305913 5.308140 14 H 4.039377 3.738507 5.930933 5.611562 4.023644 15 S 5.202721 2.827914 5.811305 4.352449 2.828417 16 O 4.833181 3.144049 5.952786 4.949054 3.311159 17 O 6.420981 3.016347 6.808593 4.960454 3.227296 18 H 4.603067 2.102029 6.005298 4.930424 2.706593 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 3.568552 5.228046 6.154163 4.321482 0.000000 16 O 2.726847 4.334776 5.712204 3.217197 1.413995 17 O 4.539857 6.502423 7.417406 5.341647 1.412860 18 H 1.080861 3.713871 5.561710 1.799319 3.278365 19 H 4.023031 5.615006 5.940539 5.103873 3.237233 16 17 18 19 16 O 0.000000 17 O 2.600925 0.000000 18 H 2.603257 3.964950 0.000000 19 H 4.060175 3.296312 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): 1.7720548 0.6275097 0.5572313 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0366655999 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108827057004E-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 -0.000091429 -0.000085821 -0.000230001 2 6 -0.000005070 0.000044903 0.000001487 3 6 0.000307022 0.000129645 0.000312335 4 6 0.000501125 0.000093326 0.000368990 5 6 0.000483700 -0.000066430 0.000244163 6 6 0.000160501 -0.000128850 -0.000059999 7 1 0.000044845 0.000030306 0.000052436 8 1 -0.000035552 -0.000005891 -0.000039623 9 1 -0.000015452 0.000009665 -0.000005839 10 6 0.000424923 0.000251000 0.000596739 11 6 0.000747678 0.000175737 0.000602904 12 1 0.000059035 -0.000013909 0.000033870 13 1 0.000008026 -0.000019880 -0.000014697 14 1 0.000081147 0.000006021 0.000068758 15 16 -0.001532608 0.000100335 -0.001131239 16 8 -0.001238914 0.000180218 -0.000717798 17 8 0.000009317 -0.000747946 -0.000197567 18 1 0.000063375 0.000022954 0.000056200 19 1 0.000028332 0.000024617 0.000058880 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532608 RMS 0.000395822 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 = 0.006096258 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 5.11622 # 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 2.749813 -1.163227 -0.493122 2 6 0 1.624116 -1.552914 0.136475 3 6 0 0.699980 -0.587513 0.755103 4 6 0 1.044968 0.852612 0.633758 5 6 0 2.288871 1.191830 -0.076251 6 6 0 3.091928 0.248943 -0.605996 7 1 0 -1.090241 -0.378710 1.921853 8 1 0 3.438806 -1.880809 -0.937250 9 1 0 1.358175 -2.605816 0.227606 10 6 0 -0.408451 -1.021256 1.383395 11 6 0 0.260858 1.831906 1.117946 12 1 0 2.526601 2.253373 -0.155845 13 1 0 4.011225 0.501714 -1.130830 14 1 0 0.487757 2.883088 1.006001 15 16 0 -2.106548 -0.140836 -0.728385 16 8 0 -1.663429 1.201042 -0.755552 17 8 0 -3.234091 -0.792925 -0.182024 18 1 0 -0.671315 1.660143 1.637355 19 1 0 -0.673335 -2.065390 1.468282 --------------------------------------------------------------------- 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 2.147044 2.781089 4.228169 8 H 1.089442 2.133893 3.469559 3.958549 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 3.469233 2.134221 14 H 4.872056 4.661063 3.486124 2.138196 2.697338 15 S 4.968388 4.081643 3.205754 3.574133 4.639072 16 O 5.013516 4.380405 3.326667 3.063821 4.010263 17 O 6.003417 4.927596 4.049360 4.656569 5.869715 18 H 4.920819 4.224379 2.776828 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 2.712666 5.301644 4.657272 2.942613 12 H 2.130721 4.932163 4.305133 5.012381 4.659075 13 H 1.088324 6.009906 2.457957 4.305899 5.307947 14 H 4.039674 3.737404 5.931242 5.611737 4.023620 15 S 5.214505 2.848373 5.815675 4.358251 2.849262 16 O 4.852039 3.161117 5.963524 4.958715 3.329966 17 O 6.425244 3.032156 6.803044 4.954117 3.238351 18 H 4.602837 2.100799 6.004999 4.929971 2.706195 19 H 4.882210 1.795669 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 2.429673 4.759393 0.000000 15 S 3.592390 5.246533 6.164575 4.345415 0.000000 16 O 2.758780 4.361582 5.729886 3.249608 1.413411 17 O 4.560080 6.516609 7.420979 5.364385 1.412474 18 H 1.080849 3.714047 5.561563 1.799347 3.301537 19 H 4.022980 5.615077 5.940582 5.103849 3.253207 16 17 18 19 16 O 0.000000 17 O 2.602272 0.000000 18 H 2.630793 3.986917 0.000000 19 H 4.073734 3.301538 3.729368 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7620615 0.6241006 0.5551324 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6779117076 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110721125034E-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 -0.000083528 -0.000080363 -0.000204481 2 6 -0.000010464 0.000043917 -0.000000967 3 6 0.000282271 0.000123203 0.000283400 4 6 0.000467773 0.000088108 0.000339514 5 6 0.000452101 -0.000064736 0.000222425 6 6 0.000154068 -0.000123167 -0.000047811 7 1 0.000042069 0.000028273 0.000048908 8 1 -0.000032990 -0.000005299 -0.000035111 9 1 -0.000015265 0.000009698 -0.000005871 10 6 0.000385555 0.000238887 0.000536453 11 6 0.000700585 0.000163770 0.000554456 12 1 0.000055046 -0.000013611 0.000030622 13 1 0.000008157 -0.000018991 -0.000012428 14 1 0.000075587 0.000005593 0.000062049 15 16 -0.001418408 0.000084362 -0.001041606 16 8 -0.001175382 0.000172047 -0.000648877 17 8 0.000027655 -0.000696897 -0.000185989 18 1 0.000060437 0.000021699 0.000053322 19 1 0.000024731 0.000023508 0.000051994 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418408 RMS 0.000367115 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 = 0.006377535 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 5.38552 # 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 2.748381 -1.164730 -0.496649 2 6 0 1.623927 -1.552257 0.136389 3 6 0 0.704710 -0.585315 0.760109 4 6 0 1.053104 0.854243 0.639700 5 6 0 2.296693 1.190899 -0.072318 6 6 0 3.094873 0.246653 -0.606905 7 1 0 -1.081981 -0.372557 1.930820 8 1 0 3.433285 -1.883380 -0.945295 9 1 0 1.354988 -2.604517 0.226219 10 6 0 -0.401721 -1.017041 1.392844 11 6 0 0.273221 1.834789 1.127763 12 1 0 2.538070 2.251784 -0.149482 13 1 0 4.013575 0.497618 -1.133672 14 1 0 0.503579 2.885485 1.018836 15 16 0 -2.115564 -0.140092 -0.735353 16 8 0 -1.679012 1.203340 -0.764001 17 8 0 -3.234247 -0.802533 -0.184180 18 1 0 -0.658949 1.664457 1.647627 19 1 0 -0.668520 -2.060575 1.478700 --------------------------------------------------------------------- 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 1.486003 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 2.780399 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 3.781949 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 4.976427 4.091203 3.223131 3.594430 4.656089 16 O 5.028025 4.394704 3.347287 3.091391 4.035444 17 O 6.001721 4.926125 4.056384 4.669589 5.880270 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 2.639531 0.000000 11 C 3.673277 2.711798 5.301731 4.657299 2.942575 12 H 2.130684 4.931490 4.305150 5.012434 4.659009 13 H 1.088339 6.009410 2.457921 4.305884 5.307760 14 H 4.039960 3.736382 5.931532 5.611886 4.023576 15 S 5.226349 2.868939 5.820039 4.363799 2.869760 16 O 4.871335 3.178357 5.974637 4.968448 3.348664 17 O 6.429405 3.048008 6.797317 4.947389 3.249035 18 H 4.602637 2.099662 6.004730 4.929552 2.705830 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 3.616303 5.265038 6.175086 4.369349 0.000000 16 O 2.790826 4.388695 5.748065 3.282045 1.412873 17 O 4.580283 6.530674 7.424477 5.387028 1.412116 18 H 1.080839 3.714228 5.561440 1.799377 3.325164 19 H 4.022920 5.615126 5.940610 5.103802 3.268672 16 17 18 19 16 O 0.000000 17 O 2.603551 0.000000 18 H 2.658778 4.009204 0.000000 19 H 4.087046 3.306175 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): 1.7522843 0.6207206 0.5530235 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3229161861 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112479584083E-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 -0.000076192 -0.000075268 -0.000181583 2 6 -0.000014462 0.000042634 -0.000002266 3 6 0.000259828 0.000116559 0.000257984 4 6 0.000436364 0.000082985 0.000312789 5 6 0.000421677 -0.000062869 0.000202018 6 6 0.000147009 -0.000117544 -0.000038093 7 1 0.000039558 0.000026291 0.000045638 8 1 -0.000030561 -0.000004773 -0.000031084 9 1 -0.000014917 0.000009677 -0.000005754 10 6 0.000351207 0.000226484 0.000484519 11 6 0.000656759 0.000151980 0.000511326 12 1 0.000051202 -0.000013227 0.000027564 13 1 0.000008104 -0.000018105 -0.000010576 14 1 0.000070481 0.000005102 0.000056232 15 16 -0.001315438 0.000072297 -0.000962470 16 8 -0.001114565 0.000163791 -0.000587543 17 8 0.000044611 -0.000648821 -0.000175334 18 1 0.000057611 0.000020401 0.000050451 19 1 0.000021724 0.000022407 0.000046182 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315438 RMS 0.000341107 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 = 0.006703330 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 5.65483 # 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 2.746976 -1.166250 -0.500019 2 6 0 1.623661 -1.551573 0.136283 3 6 0 0.709402 -0.583077 0.765021 4 6 0 1.061281 0.855869 0.645580 5 6 0 2.304531 1.189925 -0.068472 6 6 0 3.097888 0.244305 -0.607711 7 1 0 -1.073657 -0.366387 1.939870 8 1 0 3.427820 -1.885985 -0.953033 9 1 0 1.351652 -2.603167 0.224773 10 6 0 -0.395123 -1.012754 1.402058 11 6 0 0.285667 1.837687 1.137517 12 1 0 2.549543 2.250130 -0.143323 13 1 0 4.016044 0.493431 -1.136329 14 1 0 0.519438 2.887869 1.031392 15 16 0 -2.124542 -0.139375 -0.742308 16 8 0 -1.694884 1.205729 -0.772238 17 8 0 -3.234192 -0.812203 -0.186337 18 1 0 -0.646322 1.668847 1.658176 19 1 0 -0.663957 -2.055671 1.488688 --------------------------------------------------------------------- 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 2.779759 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 4.872681 4.661457 3.486331 2.138099 2.698012 15 S 4.984461 4.100640 3.240393 3.614722 4.673091 16 O 5.042866 4.409180 3.368023 3.119143 4.060893 17 O 5.999843 4.924377 4.063190 4.682483 5.890659 18 H 4.920371 4.223753 2.776125 2.145272 3.452276 19 H 4.047281 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 3.718449 2.492399 0.000000 10 C 4.221433 1.080482 4.574263 2.639439 0.000000 11 C 3.673320 2.710992 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 3.735434 5.931805 5.612013 4.023515 15 S 5.238235 2.889632 5.824412 4.369146 2.889981 16 O 4.891019 3.195779 5.986107 4.978263 3.367285 17 O 6.433429 3.063889 6.791409 4.940296 3.259376 18 H 4.602464 2.098605 6.004488 4.929163 2.705491 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 4.570898 2.494529 0.000000 14 H 1.081108 2.430637 4.760106 0.000000 15 S 3.640278 5.283521 6.185668 4.393273 0.000000 16 O 2.822962 4.416047 5.766682 3.314498 1.412377 17 O 4.600425 6.544565 7.427859 5.409541 1.411781 18 H 1.080831 3.714411 5.561342 1.799408 3.349198 19 H 4.022852 5.615155 5.940627 5.103737 3.283724 16 17 18 19 16 O 0.000000 17 O 2.604766 0.000000 18 H 2.687168 4.031738 0.000000 19 H 4.100162 3.310292 3.728414 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7427043 0.6173711 0.5509080 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9717395401 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114114491431E-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=1.90D-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 -0.000069565 -0.000070520 -0.000161256 2 6 -0.000017120 0.000041081 -0.000002429 3 6 0.000239657 0.000109742 0.000235927 4 6 0.000406853 0.000077878 0.000288619 5 6 0.000392575 -0.000060925 0.000183086 6 6 0.000139331 -0.000111934 -0.000030629 7 1 0.000037281 0.000024365 0.000042628 8 1 -0.000028312 -0.000004293 -0.000027522 9 1 -0.000014421 0.000009594 -0.000005483 10 6 0.000321304 0.000213876 0.000439891 11 6 0.000615510 0.000140426 0.000472303 12 1 0.000047531 -0.000012789 0.000024737 13 1 0.000007874 -0.000017218 -0.000009094 14 1 0.000065728 0.000004579 0.000051102 15 16 -0.001222484 0.000063522 -0.000892622 16 8 -0.001056153 0.000155632 -0.000532387 17 8 0.000060335 -0.000603401 -0.000165709 18 1 0.000054847 0.000019083 0.000047550 19 1 0.000019229 0.000021302 0.000041288 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222484 RMS 0.000317448 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 = 0.007083468 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 5.92413 # 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 2.745597 -1.167785 -0.503239 2 6 0 1.623334 -1.550871 0.136176 3 6 0 0.714061 -0.580810 0.769860 4 6 0 1.069487 0.857481 0.651402 5 6 0 2.312363 1.188912 -0.064723 6 6 0 3.100953 0.241905 -0.608438 7 1 0 -1.065266 -0.360219 1.949011 8 1 0 3.422414 -1.888616 -0.960477 9 1 0 1.348200 -2.601774 0.223306 10 6 0 -0.388631 -1.008416 1.411081 11 6 0 0.298174 1.840585 1.147206 12 1 0 2.560987 2.248416 -0.137380 13 1 0 4.018597 0.489166 -1.138845 14 1 0 0.535311 2.890228 1.043684 15 16 0 -2.133487 -0.138669 -0.749271 16 8 0 -1.711018 1.208207 -0.780263 17 8 0 -3.233914 -0.821922 -0.188494 18 1 0 -0.633472 1.673284 1.668961 19 1 0 -0.659601 -2.050703 1.498320 --------------------------------------------------------------------- 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 2.524354 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 2.779165 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 4.214752 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 2.138057 2.698324 15 S 4.992502 4.109993 3.257573 3.635003 4.690060 16 O 5.058013 4.423830 3.388875 3.147044 4.086559 17 O 5.997769 4.922361 4.069777 4.695219 5.900844 18 H 4.920186 4.223480 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 2.710240 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 3.734551 5.932063 5.612121 4.023441 15 S 5.250146 2.910482 5.828804 4.374351 2.910001 16 O 4.911041 3.213393 5.997909 4.988178 3.385870 17 O 6.437284 3.079794 6.785314 4.932872 3.269412 18 H 4.602317 2.097620 6.004272 4.928800 2.705174 19 H 4.882238 1.795946 4.768103 2.441436 1.080461 11 12 13 14 15 11 C 0.000000 12 H 2.633782 0.000000 13 H 4.570986 2.494498 0.000000 14 H 1.081065 2.431090 4.760443 0.000000 15 S 3.664294 5.301950 6.196296 4.417170 0.000000 16 O 2.855152 4.443575 5.785680 3.346935 1.411919 17 O 4.620464 6.558236 7.431086 5.431885 1.411469 18 H 1.080825 3.714595 5.561264 1.799439 3.373583 19 H 4.022778 5.615170 5.940632 5.103657 3.298466 16 17 18 19 16 O 0.000000 17 O 2.605921 0.000000 18 H 2.715897 4.054440 0.000000 19 H 4.113139 3.313960 3.727986 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7333014 0.6140530 0.5487891 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6244094349 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115636248962E-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 -0.000063688 -0.000066090 -0.000143355 2 6 -0.000018560 0.000039282 -0.000001567 3 6 0.000221618 0.000102770 0.000216942 4 6 0.000379145 0.000072753 0.000266725 5 6 0.000364874 -0.000058969 0.000165647 6 6 0.000131113 -0.000106336 -0.000025098 7 1 0.000035223 0.000022495 0.000039891 8 1 -0.000026256 -0.000003841 -0.000024390 9 1 -0.000013795 0.000009442 -0.000005070 10 6 0.000295367 0.000201127 0.000401672 11 6 0.000576308 0.000129179 0.000436423 12 1 0.000044044 -0.000012322 0.000022151 13 1 0.000007491 -0.000016329 -0.000007933 14 1 0.000061245 0.000004053 0.000046490 15 16 -0.001138409 0.000057557 -0.000830938 16 8 -0.000999931 0.000147677 -0.000482223 17 8 0.000074920 -0.000560397 -0.000157168 18 1 0.000052109 0.000017761 0.000044610 19 1 0.000017182 0.000020189 0.000037189 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138409 RMS 0.000295835 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 = 0.007537509 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 6.19344 # 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 2.744242 -1.169333 -0.506318 2 6 0 1.622963 -1.550157 0.136091 3 6 0 0.718699 -0.578529 0.774650 4 6 0 1.077710 0.859071 0.657169 5 6 0 2.320170 1.187860 -0.061076 6 6 0 3.104045 0.239460 -0.609108 7 1 0 -1.056800 -0.354072 1.958262 8 1 0 3.417063 -1.891267 -0.967647 9 1 0 1.344669 -2.600349 0.221858 10 6 0 -0.382218 -1.004051 1.419963 11 6 0 0.310717 1.843469 1.156820 12 1 0 2.572372 2.246645 -0.131661 13 1 0 4.021198 0.484834 -1.141263 14 1 0 0.551169 2.892551 1.055712 15 16 0 -2.142409 -0.137955 -0.756263 16 8 0 -1.727390 1.210772 -0.788068 17 8 0 -3.233400 -0.831675 -0.190656 18 1 0 -0.620446 1.677742 1.679927 19 1 0 -0.655406 -2.045695 1.507674 --------------------------------------------------------------------- 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 4.226015 8 H 1.089358 2.133867 3.469878 3.959414 3.392060 9 H 2.129989 1.089820 2.187504 3.496905 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 5.000557 4.119301 3.274712 3.655272 4.706982 16 O 5.073439 4.438656 3.409844 3.175057 4.112394 17 O 5.995486 4.920085 4.076148 4.707769 5.910790 18 H 4.920023 4.223227 2.775535 2.144758 3.452288 19 H 4.047441 2.705136 2.139641 3.487794 4.665930 6 7 8 9 10 6 C 0.000000 7 H 4.925068 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 2.709539 5.301981 4.657331 2.942409 12 H 2.130592 4.929746 4.305194 5.012543 4.658772 13 H 1.088379 6.008068 2.457840 4.305841 5.307233 14 H 4.040754 3.733728 5.932306 5.612211 4.023356 15 S 5.262069 2.931535 5.833225 4.379477 2.929907 16 O 4.931352 3.231215 6.010017 4.998214 3.404457 17 O 6.440934 3.095729 6.779020 4.925148 3.279184 18 H 4.602191 2.096699 6.004078 4.928459 2.704875 19 H 4.882229 1.796033 4.768235 2.441569 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 2.431524 4.760768 0.000000 15 S 3.688326 5.320301 6.206943 4.441011 0.000000 16 O 2.887347 4.471225 5.804998 3.379310 1.411494 17 O 4.640350 6.571645 7.434113 5.454012 1.411177 18 H 1.080819 3.714779 5.561205 1.799468 3.398257 19 H 4.022697 5.615171 5.940628 5.103564 3.313013 16 17 18 19 16 O 0.000000 17 O 2.607020 0.000000 18 H 2.744884 4.077228 0.000000 19 H 4.126034 3.317261 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): 1.7240546 0.6107672 0.5466700 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2809195411 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117053870766E-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 -0.000058528 -0.000061971 -0.000127641 2 6 -0.000018952 0.000037268 0.000000132 3 6 0.000205543 0.000095654 0.000200722 4 6 0.000353121 0.000067581 0.000246766 5 6 0.000338602 -0.000057058 0.000149670 6 6 0.000122492 -0.000100747 -0.000021172 7 1 0.000033369 0.000020680 0.000037418 8 1 -0.000024398 -0.000003409 -0.000021645 9 1 -0.000013063 0.000009222 -0.000004545 10 6 0.000272989 0.000188302 0.000369098 11 6 0.000538762 0.000118320 0.000402950 12 1 0.000040748 -0.000011841 0.000019803 13 1 0.000006983 -0.000015441 -0.000007037 14 1 0.000056980 0.000003549 0.000042280 15 16 -0.001062311 0.000053901 -0.000776344 16 8 -0.000945737 0.000140066 -0.000436094 17 8 0.000088499 -0.000519592 -0.000149769 18 1 0.000049368 0.000016452 0.000041629 19 1 0.000015532 0.000019065 0.000033780 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062311 RMS 0.000276016 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 = 0.008069954 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 6.46274 # 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 2.742907 -1.170896 -0.509266 2 6 0 1.622566 -1.549440 0.136049 3 6 0 0.723326 -0.576248 0.779418 4 6 0 1.085936 0.860629 0.662884 5 6 0 2.327935 1.186768 -0.057533 6 6 0 3.107142 0.236975 -0.609743 7 1 0 -1.048242 -0.347968 1.967648 8 1 0 3.411764 -1.893934 -0.974569 9 1 0 1.341094 -2.598903 0.220471 10 6 0 -0.375849 -0.999680 1.428759 11 6 0 0.323266 1.846324 1.166339 12 1 0 2.583673 2.244821 -0.126165 13 1 0 4.023813 0.480449 -1.143624 14 1 0 0.566972 2.894828 1.067462 15 16 0 -2.151316 -0.137214 -0.763307 16 8 0 -1.743976 1.213427 -0.795637 17 8 0 -3.232636 -0.841451 -0.192831 18 1 0 -0.607292 1.682198 1.691014 19 1 0 -0.651316 -2.040672 1.516832 --------------------------------------------------------------------- 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 2.145334 2.778099 4.225559 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 2.698902 15 S 5.008638 4.128609 3.291856 3.675529 4.723848 16 O 5.089118 4.453659 3.430935 3.203147 4.138353 17 O 5.992978 4.917560 4.082307 4.720105 5.920467 18 H 4.919879 4.222993 2.775271 2.144540 3.452307 19 H 4.047510 2.705256 2.139616 3.487810 4.665933 6 7 8 9 10 6 C 0.000000 7 H 4.924665 0.000000 8 H 2.183269 5.562222 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 2.708883 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 3.732959 5.932535 5.612284 4.023263 15 S 5.273991 2.952847 5.837684 4.384593 2.949794 16 O 4.951904 3.249268 6.022405 5.008392 3.423091 17 O 6.444346 3.111715 6.772509 4.917160 3.288742 18 H 4.602083 2.095838 6.003904 4.928136 2.704591 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 3.712346 5.338555 6.217586 4.464761 0.000000 16 O 2.919486 4.498945 5.824581 3.411558 1.411100 17 O 4.660034 6.584753 7.436900 5.475869 1.410902 18 H 1.080814 3.714962 5.561161 1.799496 3.423151 19 H 4.022610 5.615162 5.940615 5.103462 3.327489 16 17 18 19 16 O 0.000000 17 O 2.608066 0.000000 18 H 2.774028 4.100013 0.000000 19 H 4.138910 3.320284 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): 1.7149428 0.6075138 0.5445532 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9412357442 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118375260781E-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 -0.000054005 -0.000058149 -0.000113857 2 6 -0.000018481 0.000035065 0.000002443 3 6 0.000191231 0.000088412 0.000186915 4 6 0.000328657 0.000062370 0.000228437 5 6 0.000313749 -0.000055219 0.000135053 6 6 0.000113649 -0.000095207 -0.000018489 7 1 0.000031719 0.000018920 0.000035222 8 1 -0.000022727 -0.000002990 -0.000019240 9 1 -0.000012255 0.000008937 -0.000003938 10 6 0.000253829 0.000175464 0.000341482 11 6 0.000502611 0.000107925 0.000371351 12 1 0.000037642 -0.000011360 0.000017681 13 1 0.000006385 -0.000014557 -0.000006350 14 1 0.000052892 0.000003083 0.000038380 15 16 -0.000993352 0.000052146 -0.000727891 16 8 -0.000893525 0.000132897 -0.000393272 17 8 0.000101143 -0.000480834 -0.000143527 18 1 0.000046611 0.000015171 0.000038627 19 1 0.000014229 0.000017926 0.000030971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993352 RMS 0.000257787 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 = 0.008693690 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 6.73205 # 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 2.741589 -1.172471 -0.512094 2 6 0 1.622160 -1.548729 0.136071 3 6 0 0.727956 -0.573984 0.784192 4 6 0 1.094156 0.862146 0.668547 5 6 0 2.335643 1.185636 -0.054097 6 6 0 3.110226 0.234454 -0.610364 7 1 0 -1.039571 -0.341929 1.977208 8 1 0 3.406509 -1.896610 -0.981267 9 1 0 1.337510 -2.597447 0.219182 10 6 0 -0.369487 -0.995328 1.437528 11 6 0 0.335788 1.849137 1.175737 12 1 0 2.594871 2.242945 -0.120891 13 1 0 4.026412 0.476022 -1.145965 14 1 0 0.582679 2.897049 1.078906 15 16 0 -2.160220 -0.136427 -0.770428 16 8 0 -1.760751 1.216177 -0.802952 17 8 0 -3.231610 -0.851238 -0.195027 18 1 0 -0.594065 1.686629 1.702152 19 1 0 -0.647275 -2.035661 1.525882 --------------------------------------------------------------------- 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 1.472464 0.000000 6 C 1.457734 2.439518 2.876381 2.468633 1.346907 7 H 4.602564 3.454123 2.145062 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 2.137951 2.699170 15 S 5.016757 4.137963 3.309057 3.695776 4.740650 16 O 5.105028 4.468843 3.452153 3.231276 4.164392 17 O 5.990228 4.914794 4.088264 4.732197 5.929842 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 4.924283 0.000000 8 H 2.183297 5.562126 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 2.708272 5.302134 4.657313 2.942267 12 H 2.130542 4.928769 4.305220 5.012585 4.658595 13 H 1.088403 6.007282 2.457801 4.305813 5.306905 14 H 4.041230 3.732241 5.932748 5.612343 4.023163 15 S 5.285903 2.974489 5.842188 4.389768 2.969765 16 O 4.972654 3.267580 6.035049 5.018736 3.441819 17 O 6.447488 3.127784 6.765767 4.908938 3.298143 18 H 4.601990 2.095036 6.003744 4.927829 2.704322 19 H 4.882190 1.796196 4.768469 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 4.761378 0.000000 15 S 3.736319 5.356696 6.228204 4.488375 0.000000 16 O 2.951495 4.526688 5.844377 3.443601 1.410734 17 O 4.679460 6.597525 7.439407 5.497396 1.410644 18 H 1.080809 3.715143 5.561129 1.799523 3.448192 19 H 4.022521 5.615144 5.940595 5.103352 3.342025 16 17 18 19 16 O 0.000000 17 O 2.609061 0.000000 18 H 2.803217 4.122705 0.000000 19 H 4.151836 3.323127 3.726841 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7059454 0.6042929 0.5424409 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6053010610 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119607479346E-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 -0.000050033 -0.000054619 -0.000101771 2 6 -0.000017327 0.000032698 0.000005188 3 6 0.000178482 0.000081087 0.000175179 4 6 0.000305655 0.000057117 0.000211483 5 6 0.000290303 -0.000053471 0.000121709 6 6 0.000104764 -0.000089755 -0.000016749 7 1 0.000030259 0.000017219 0.000033285 8 1 -0.000021224 -0.000002583 -0.000017126 9 1 -0.000011400 0.000008595 -0.000003278 10 6 0.000237599 0.000162681 0.000318239 11 6 0.000467681 0.000098061 0.000341245 12 1 0.000034718 -0.000010885 0.000015769 13 1 0.000005731 -0.000013685 -0.000005820 14 1 0.000048966 0.000002667 0.000034740 15 16 -0.000930880 0.000051962 -0.000684705 16 8 -0.000843307 0.000126231 -0.000353245 17 8 0.000112945 -0.000444026 -0.000138447 18 1 0.000043830 0.000013936 0.000035619 19 1 0.000013236 0.000016770 0.000028686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930880 RMS 0.000240993 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 = 0.009416560 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 7.00136 # 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 2.740284 -1.174060 -0.514813 2 6 0 1.621763 -1.548033 0.136177 3 6 0 0.732604 -0.571751 0.788999 4 6 0 1.102356 0.863613 0.674159 5 6 0 2.343280 1.184463 -0.050768 6 6 0 3.113278 0.231902 -0.610987 7 1 0 -1.030757 -0.335980 1.986985 8 1 0 3.401293 -1.899291 -0.987769 9 1 0 1.333950 -2.595996 0.218022 10 6 0 -0.363093 -0.991022 1.446334 11 6 0 0.348245 1.851896 1.184981 12 1 0 2.605944 2.241019 -0.115835 13 1 0 4.028966 0.471564 -1.148316 14 1 0 0.598238 2.899207 1.090008 15 16 0 -2.169132 -0.135574 -0.777649 16 8 0 -1.777696 1.219026 -0.809986 17 8 0 -3.230307 -0.861027 -0.197259 18 1 0 -0.580824 1.691015 1.713267 19 1 0 -0.643219 -2.030690 1.534916 --------------------------------------------------------------------- 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 2.144809 2.777176 4.224727 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 3.440929 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 5.024928 4.147409 3.326366 3.716012 4.757385 16 O 5.121145 4.484212 3.473506 3.259402 4.190471 17 O 5.987219 4.911796 4.094026 4.744019 5.938886 18 H 4.919630 4.222563 2.774793 2.144163 3.452362 19 H 4.047629 2.705470 2.139576 3.487825 4.665917 6 7 8 9 10 6 C 0.000000 7 H 4.923920 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 3.731572 5.932946 5.612386 4.023059 15 S 5.297798 2.996542 5.846749 4.395067 2.989927 16 O 4.993560 3.286185 6.047928 5.029268 3.460692 17 O 6.450329 3.143981 6.758773 4.900512 3.307448 18 H 4.601909 2.094295 6.003595 4.927533 2.704068 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 3.760204 5.374713 6.238784 4.511803 0.000000 16 O 2.983293 4.554406 5.864341 3.475348 1.410393 17 O 4.698571 6.609928 7.441596 5.518530 1.410401 18 H 1.080805 3.715322 5.561105 1.799547 3.473300 19 H 4.022429 5.615117 5.940566 5.103239 3.356760 16 17 18 19 16 O 0.000000 17 O 2.610007 0.000000 18 H 2.832328 4.145213 0.000000 19 H 4.164885 3.325893 3.726499 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6970429 0.6011047 0.5403351 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2730482779 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120756982013E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-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 -0.000046514 -0.000051373 -0.000091141 2 6 -0.000015659 0.000030208 0.000008176 3 6 0.000167117 0.000073703 0.000165224 4 6 0.000284021 0.000051842 0.000195663 5 6 0.000268240 -0.000051826 0.000109530 6 6 0.000096022 -0.000084449 -0.000015663 7 1 0.000028993 0.000015577 0.000031602 8 1 -0.000019875 -0.000002190 -0.000015267 9 1 -0.000010521 0.000008206 -0.000002601 10 6 0.000224030 0.000150036 0.000298827 11 6 0.000433898 0.000088789 0.000312424 12 1 0.000031977 -0.000010421 0.000014049 13 1 0.000005050 -0.000012831 -0.000005405 14 1 0.000045181 0.000002315 0.000031304 15 16 -0.000874335 0.000053030 -0.000646028 16 8 -0.000795174 0.000120112 -0.000315681 17 8 0.000123991 -0.000409083 -0.000134513 18 1 0.000041039 0.000012757 0.000032642 19 1 0.000012518 0.000015600 0.000026859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874335 RMS 0.000225519 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 = 0.010251351 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 7.27066 # 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 2.738990 -1.175663 -0.517432 2 6 0 1.621390 -1.547363 0.136383 3 6 0 0.737286 -0.569567 0.793866 4 6 0 1.110521 0.865020 0.679713 5 6 0 2.350831 1.183248 -0.047547 6 6 0 3.116285 0.229323 -0.611626 7 1 0 -1.021766 -0.330150 1.997033 8 1 0 3.396109 -1.901973 -0.994096 9 1 0 1.330443 -2.594562 0.217021 10 6 0 -0.356622 -0.986786 1.455240 11 6 0 0.360595 1.854590 1.194029 12 1 0 2.616874 2.239045 -0.110995 13 1 0 4.031455 0.467085 -1.150700 14 1 0 0.613594 2.901293 1.100719 15 16 0 -2.178064 -0.134631 -0.784992 16 8 0 -1.794788 1.221984 -0.816712 17 8 0 -3.228714 -0.870810 -0.199539 18 1 0 -0.567630 1.695338 1.724280 19 1 0 -0.639080 -2.025791 1.544029 --------------------------------------------------------------------- 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 3.453969 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 2.699663 15 S 5.033165 4.156993 3.343834 3.736235 4.774046 16 O 5.137453 4.499771 3.494998 3.287481 4.216547 17 O 5.983936 4.908572 4.099604 4.755539 5.947569 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 2.942117 12 H 2.130499 4.927904 4.305242 5.012609 4.658407 13 H 1.088424 6.006567 2.457768 4.305787 5.306588 14 H 4.041659 3.730952 5.933127 5.612416 4.022955 15 S 5.309675 3.019092 5.851378 4.400558 3.010392 16 O 5.014586 3.305124 6.061022 5.040010 3.479764 17 O 6.452838 3.160357 6.751511 4.891907 3.316724 18 H 4.601835 2.093618 6.003453 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 3.783955 5.392591 6.249314 4.534985 0.000000 16 O 3.014788 4.582053 5.884431 3.506697 1.410075 17 O 4.717306 6.621928 7.443435 5.539202 1.410171 18 H 1.080800 3.715496 5.561087 1.799568 3.498390 19 H 4.022338 5.615083 5.940529 5.103123 3.371838 16 17 18 19 16 O 0.000000 17 O 2.610907 0.000000 18 H 2.861227 4.167441 0.000000 19 H 4.178133 3.328696 3.726177 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882173 0.5979492 0.5382376 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9444116130 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121829818206E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-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 -0.000043369 -0.000048413 -0.000081771 2 6 -0.000013623 0.000027621 0.000011258 3 6 0.000156952 0.000066304 0.000156797 4 6 0.000263707 0.000046581 0.000180836 5 6 0.000247545 -0.000050279 0.000098439 6 6 0.000087568 -0.000079343 -0.000015026 7 1 0.000027916 0.000013994 0.000030154 8 1 -0.000018661 -0.000001813 -0.000013626 9 1 -0.000009639 0.000007778 -0.000001929 10 6 0.000212886 0.000137618 0.000282753 11 6 0.000401246 0.000080146 0.000284753 12 1 0.000029412 -0.000009966 0.000012502 13 1 0.000004374 -0.000012004 -0.000005067 14 1 0.000041541 0.000002030 0.000028056 15 16 -0.000823238 0.000055091 -0.000611181 16 8 -0.000749260 0.000114557 -0.000280405 17 8 0.000134354 -0.000375963 -0.000131694 18 1 0.000038249 0.000011645 0.000029727 19 1 0.000012040 0.000014417 0.000025426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823238 RMS 0.000211282 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 = 0.011207387 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 7.53996 # 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 2.737706 -1.177282 -0.519959 2 6 0 1.621057 -1.546729 0.136703 3 6 0 0.742014 -0.567447 0.798818 4 6 0 1.118637 0.866357 0.685204 5 6 0 2.358283 1.181989 -0.044436 6 6 0 3.119233 0.226719 -0.612291 7 1 0 -1.012558 -0.324467 2.007407 8 1 0 3.390956 -1.904653 -1.000270 9 1 0 1.327018 -2.593159 0.216200 10 6 0 -0.350028 -0.982650 1.464313 11 6 0 0.372794 1.857206 1.202837 12 1 0 2.627640 2.237022 -0.106365 13 1 0 4.033859 0.462595 -1.153131 14 1 0 0.628685 2.903301 1.110981 15 16 0 -2.187027 -0.133578 -0.792477 16 8 0 -1.812007 1.225060 -0.823098 17 8 0 -3.226816 -0.880576 -0.201885 18 1 0 -0.554545 1.699580 1.735109 19 1 0 -0.634788 -2.020993 1.553315 --------------------------------------------------------------------- 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 2.137867 2.699891 15 S 5.041486 4.166758 3.361510 3.756438 4.790628 16 O 5.153933 4.515524 3.516634 3.315466 4.242580 17 O 5.980362 4.905127 4.105005 4.766724 5.955862 18 H 4.919410 4.222164 2.774369 2.143851 3.452427 19 H 4.047719 2.705652 2.139544 3.487823 4.665874 6 7 8 9 10 6 C 0.000000 7 H 4.923243 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 2.706701 5.302317 4.657226 2.942045 12 H 2.130480 4.927504 4.305251 5.012616 4.658308 13 H 1.088433 6.006230 2.457754 4.305775 5.306432 14 H 4.041854 3.730381 5.933291 5.612431 4.022852 15 S 5.321530 3.042231 5.856089 4.406301 3.031269 16 O 5.035698 3.324442 6.074315 5.050982 3.499088 17 O 6.454988 3.176975 6.743964 4.883149 3.326040 18 H 4.601767 2.093010 6.003314 4.926965 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 3.807517 5.410316 6.259786 4.557853 0.000000 16 O 3.045879 4.609582 5.904611 3.537532 1.409778 17 O 4.735598 6.633491 7.444890 5.559337 1.409953 18 H 1.080795 3.715667 5.561072 1.799587 3.523373 19 H 4.022249 5.615040 5.940483 5.103009 3.387407 16 17 18 19 16 O 0.000000 17 O 2.611760 0.000000 18 H 2.889776 4.189294 0.000000 19 H 4.191663 3.331649 3.725877 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6794530 0.5948269 0.5361503 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6193409647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122831780134E-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 -0.000040535 -0.000045742 -0.000073479 2 6 -0.000011338 0.000024971 0.000014300 3 6 0.000147829 0.000058944 0.000149691 4 6 0.000244653 0.000041367 0.000166877 5 6 0.000228202 -0.000048830 0.000088344 6 6 0.000079531 -0.000074479 -0.000014656 7 1 0.000027019 0.000012475 0.000028912 8 1 -0.000017566 -0.000001454 -0.000012175 9 1 -0.000008775 0.000007324 -0.000001285 10 6 0.000203940 0.000125515 0.000269553 11 6 0.000369776 0.000072159 0.000258221 12 1 0.000027020 -0.000009524 0.000011119 13 1 0.000003723 -0.000011211 -0.000004775 14 1 0.000038046 0.000001814 0.000024980 15 16 -0.000777146 0.000057911 -0.000579570 16 8 -0.000705733 0.000109552 -0.000247359 17 8 0.000144097 -0.000344629 -0.000129940 18 1 0.000035484 0.000010606 0.000026906 19 1 0.000011773 0.000013232 0.000024335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777146 RMS 0.000198220 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 = 0.012297242 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 7.80926 # 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 2.736432 -1.178919 -0.522399 2 6 0 1.620777 -1.546143 0.137148 3 6 0 0.746804 -0.565411 0.803877 4 6 0 1.126684 0.867615 0.690621 5 6 0 2.365619 1.180683 -0.041437 6 6 0 3.122112 0.224093 -0.612988 7 1 0 -1.003090 -0.318962 2.018168 8 1 0 3.385830 -1.907326 -1.006309 9 1 0 1.323700 -2.591803 0.215578 10 6 0 -0.343267 -0.978642 1.473617 11 6 0 0.384792 1.859736 1.211355 12 1 0 2.638224 2.234952 -0.101945 13 1 0 4.036167 0.458103 -1.155619 14 1 0 0.643444 2.905226 1.120732 15 16 0 -2.196032 -0.132391 -0.800120 16 8 0 -1.829332 1.228263 -0.829115 17 8 0 -3.224600 -0.890315 -0.204314 18 1 0 -0.541638 1.703726 1.745672 19 1 0 -0.630273 -2.016332 1.562868 --------------------------------------------------------------------- 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 4.601960 3.453822 2.144148 2.776020 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 2.700106 15 S 5.049906 4.176745 3.379437 3.776607 4.807123 16 O 5.170571 4.531473 3.538419 3.343306 4.268527 17 O 5.976485 4.901468 4.110239 4.777541 5.963733 18 H 4.919302 4.221971 2.774175 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 4.922924 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 2.706269 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 4.042036 3.729860 5.933434 5.612431 4.022756 15 S 5.333362 3.066050 5.860895 4.412353 3.052664 16 O 5.056863 3.344189 6.087793 5.062203 3.518720 17 O 6.456753 3.193897 6.736118 4.874259 3.335466 18 H 4.601701 2.092477 6.003174 4.926687 2.703418 19 H 4.882033 1.796483 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 2.433794 4.762432 0.000000 15 S 3.830830 5.427872 6.270197 4.580330 0.000000 16 O 3.076463 4.636945 5.924849 3.567735 1.409499 17 O 4.753379 6.644582 7.445935 5.578857 1.409746 18 H 1.080790 3.715833 5.561058 1.799603 3.548155 19 H 4.022166 5.614988 5.940427 5.102898 3.403607 16 17 18 19 16 O 0.000000 17 O 2.612569 0.000000 18 H 2.917833 4.210674 0.000000 19 H 4.205558 3.334873 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): 1.6707367 0.5917385 0.5340749 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.2978170799 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123768495257E-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=5.51D-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 -0.000037954 -0.000043345 -0.000066125 2 6 -0.000008926 0.000022299 0.000017239 3 6 0.000139618 0.000051673 0.000143707 4 6 0.000226841 0.000036227 0.000153736 5 6 0.000210194 -0.000047470 0.000079192 6 6 0.000072002 -0.000069912 -0.000014433 7 1 0.000026299 0.000011021 0.000027852 8 1 -0.000016580 -0.000001117 -0.000010895 9 1 -0.000007940 0.000006853 -0.000000677 10 6 0.000196949 0.000113831 0.000258790 11 6 0.000339563 0.000064846 0.000232862 12 1 0.000024799 -0.000009091 0.000009880 13 1 0.000003113 -0.000010459 -0.000004521 14 1 0.000034706 0.000001664 0.000022072 15 16 -0.000735631 0.000061298 -0.000550662 16 8 -0.000664756 0.000105051 -0.000216558 17 8 0.000153261 -0.000315065 -0.000129181 18 1 0.000032761 0.000009645 0.000024200 19 1 0.000011683 0.000012053 0.000023522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735631 RMS 0.000186282 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 = 0.013522515 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 8.07856 # 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 2.735170 -1.180574 -0.524758 2 6 0 1.620564 -1.545615 0.137730 3 6 0 0.751668 -0.563474 0.809062 4 6 0 1.134644 0.868784 0.695950 5 6 0 2.372827 1.179329 -0.038551 6 6 0 3.124912 0.221447 -0.613721 7 1 0 -0.993321 -0.313667 2.029371 8 1 0 3.380732 -1.909990 -1.012227 9 1 0 1.320511 -2.590507 0.215168 10 6 0 -0.336293 -0.974791 1.483211 11 6 0 0.396539 1.862169 1.219531 12 1 0 2.648603 2.232835 -0.097732 13 1 0 4.038367 0.453618 -1.158166 14 1 0 0.657801 2.907064 1.129907 15 16 0 -2.205085 -0.131051 -0.807929 16 8 0 -1.846743 1.231603 -0.834733 17 8 0 -3.222052 -0.900017 -0.206846 18 1 0 -0.528975 1.707760 1.755887 19 1 0 -0.625465 -2.011840 1.572777 --------------------------------------------------------------------- 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 4.223304 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 5.058439 4.186986 3.397652 3.796724 4.823517 16 O 5.187351 4.547620 3.560352 3.370949 4.294347 17 O 5.972292 4.897597 4.115311 4.787953 5.971153 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 6.005582 2.457728 4.305751 5.306118 14 H 4.042204 3.729390 5.933557 5.612416 4.022667 15 S 5.345170 3.090630 5.865808 4.418763 3.074671 16 O 5.078053 3.364414 6.101443 5.073688 3.538714 17 O 6.458109 3.211186 6.727959 4.865257 3.345069 18 H 4.601637 2.092028 6.003031 4.926410 2.703250 19 H 4.881974 1.796548 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 3.853825 5.445239 6.280541 4.602333 0.000000 16 O 3.106433 4.664095 5.945115 3.597183 1.409239 17 O 4.770578 6.655168 7.446544 5.597681 1.409549 18 H 1.080785 3.715994 5.561043 1.799616 3.572636 19 H 4.022091 5.614925 5.940359 5.102795 3.420573 16 17 18 19 16 O 0.000000 17 O 2.613335 0.000000 18 H 2.945258 4.231487 0.000000 19 H 4.219898 3.338483 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): 1.6620587 0.5886854 0.5320134 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9798656679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124645461098E-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 -0.000035599 -0.000041227 -0.000059579 2 6 -0.000006467 0.000019637 0.000019989 3 6 0.000132150 0.000044556 0.000138695 4 6 0.000210232 0.000031219 0.000141375 5 6 0.000193503 -0.000046196 0.000070924 6 6 0.000065040 -0.000065664 -0.000014277 7 1 0.000025740 0.000009639 0.000026940 8 1 -0.000015687 -0.000000807 -0.000009754 9 1 -0.000007145 0.000006372 -0.000000118 10 6 0.000191682 0.000102668 0.000250020 11 6 0.000310714 0.000058188 0.000208740 12 1 0.000022746 -0.000008671 0.000008776 13 1 0.000002555 -0.000009750 -0.000004286 14 1 0.000031529 0.000001572 0.000019330 15 16 -0.000698256 0.000065073 -0.000523989 16 8 -0.000626468 0.000100982 -0.000188049 17 8 0.000161880 -0.000287246 -0.000129317 18 1 0.000030107 0.000008763 0.000021637 19 1 0.000011745 0.000010892 0.000022941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698256 RMS 0.000175418 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 = 0.014889420 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 8.34786 # 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 2.733921 -1.182251 -0.527037 2 6 0 1.620430 -1.545156 0.138453 3 6 0 0.756616 -0.561654 0.814389 4 6 0 1.142496 0.869856 0.701179 5 6 0 2.379890 1.177926 -0.035780 6 6 0 3.127627 0.218784 -0.614490 7 1 0 -0.983213 -0.308612 2.041068 8 1 0 3.375665 -1.912642 -1.018036 9 1 0 1.317470 -2.589284 0.214977 10 6 0 -0.329067 -0.971125 1.493147 11 6 0 0.407981 1.864496 1.227314 12 1 0 2.658758 2.230673 -0.093725 13 1 0 4.040454 0.449148 -1.160769 14 1 0 0.671686 2.908810 1.138441 15 16 0 -2.214189 -0.129538 -0.815910 16 8 0 -1.864219 1.235091 -0.839928 17 8 0 -3.219160 -0.909669 -0.209499 18 1 0 -0.516623 1.711668 1.765677 19 1 0 -0.620298 -2.007550 1.583117 --------------------------------------------------------------------- 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 2.526648 1.472808 0.000000 6 C 1.457928 2.439274 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 2.184058 3.394370 3.963150 3.470160 2.134054 14 H 4.874773 4.662393 3.486595 2.137801 2.700503 15 S 5.067094 4.197510 3.416180 3.816763 4.839797 16 O 5.204261 4.563966 3.582435 3.398344 4.319999 17 O 5.967772 4.893520 4.120225 4.797925 5.978093 18 H 4.919079 4.221582 2.773821 2.143473 3.452523 19 H 4.047797 2.705869 2.139498 3.487796 4.665749 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 4.022589 15 S 5.356949 3.116039 5.870842 4.425574 3.097369 16 O 5.099239 3.385163 6.115254 5.085452 3.559117 17 O 6.459035 3.228898 6.719479 4.856161 3.354909 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 3.876431 5.462396 6.290816 4.623778 0.000000 16 O 3.135687 4.690984 5.965384 3.625754 1.408996 17 O 4.787126 6.665214 7.446696 5.615728 1.409363 18 H 1.080779 3.716152 5.561024 1.799626 3.596715 19 H 4.022026 5.614851 5.940277 5.102701 3.438422 16 17 18 19 16 O 0.000000 17 O 2.614058 0.000000 18 H 2.971921 4.251639 0.000000 19 H 4.234762 3.342589 3.725139 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6534131 0.5856694 0.5299680 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6655694406 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125468022825E-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 -0.000033440 -0.000039369 -0.000053735 2 6 -0.000004042 0.000017021 0.000022530 3 6 0.000125310 0.000037656 0.000134506 4 6 0.000194796 0.000026377 0.000129805 5 6 0.000178078 -0.000044991 0.000063457 6 6 0.000058688 -0.000061765 -0.000014114 7 1 0.000025324 0.000008334 0.000026147 8 1 -0.000014880 -0.000000525 -0.000008743 9 1 -0.000006400 0.000005894 0.000000388 10 6 0.000187871 0.000092120 0.000242794 11 6 0.000283339 0.000052169 0.000185922 12 1 0.000020852 -0.000008259 0.000007793 13 1 0.000002058 -0.000009093 -0.000004065 14 1 0.000028527 0.000001520 0.000016763 15 16 -0.000664483 0.000069054 -0.000499079 16 8 -0.000590994 0.000097291 -0.000161882 17 8 0.000169931 -0.000261163 -0.000130253 18 1 0.000027544 0.000007959 0.000019235 19 1 0.000011921 0.000009771 0.000022534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664483 RMS 0.000165564 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 = 0.016394234 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 8.61715 # 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 2.732688 -1.183950 -0.529239 2 6 0 1.620382 -1.544777 0.139324 3 6 0 0.761655 -0.559966 0.819868 4 6 0 1.150218 0.870822 0.706292 5 6 0 2.386795 1.176472 -0.033127 6 6 0 3.130252 0.216107 -0.615294 7 1 0 -0.972733 -0.303825 2.053298 8 1 0 3.370632 -1.915279 -1.023741 9 1 0 1.314595 -2.588148 0.215012 10 6 0 -0.321555 -0.967668 1.503465 11 6 0 0.419070 1.866709 1.234656 12 1 0 2.668669 2.228468 -0.089922 13 1 0 4.042423 0.444700 -1.163421 14 1 0 0.685031 2.910462 1.146272 15 16 0 -2.223344 -0.127834 -0.824057 16 8 0 -1.881742 1.238734 -0.844682 17 8 0 -3.215915 -0.919258 -0.212293 18 1 0 -0.504644 1.715438 1.774971 19 1 0 -0.614718 -2.003491 1.593955 --------------------------------------------------------------------- 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 4.874879 4.662401 3.486586 2.137783 2.700686 15 S 5.075879 4.208332 3.435031 3.836692 4.855942 16 O 5.221290 4.580510 3.604663 3.425443 4.345447 17 O 5.962918 4.889241 4.124985 4.807421 5.984526 18 H 4.918959 4.221384 2.773662 2.143366 3.452553 19 H 4.047804 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 2.705275 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 3.728609 5.933733 5.612336 4.022523 15 S 5.368693 3.142320 5.876001 4.432812 3.120813 16 O 5.120397 3.406475 6.129216 5.097504 3.579969 17 O 6.459512 3.247080 6.710671 4.846989 3.365038 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 3.898571 5.479316 6.301016 4.644576 0.000000 16 O 3.164133 4.717571 5.985634 3.653340 1.408768 17 O 4.802956 6.674689 7.446375 5.632924 1.409185 18 H 1.080774 3.716307 5.561002 1.799632 3.620294 19 H 4.021973 5.614762 5.940179 5.102618 3.457246 16 17 18 19 16 O 0.000000 17 O 2.614739 0.000000 18 H 2.997703 4.271045 0.000000 19 H 4.250215 3.347285 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): 1.6447982 0.5826930 0.5279411 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3550662914 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126241300065E-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 -0.000031468 -0.000037756 -0.000048502 2 6 -0.000001718 0.000014484 0.000024838 3 6 0.000118958 0.000031040 0.000130991 4 6 0.000180465 0.000021762 0.000119002 5 6 0.000163903 -0.000043848 0.000056764 6 6 0.000052942 -0.000058229 -0.000013932 7 1 0.000025030 0.000007108 0.000025407 8 1 -0.000014145 -0.000000276 -0.000007843 9 1 -0.000005708 0.000005422 0.000000842 10 6 0.000185209 0.000082291 0.000236683 11 6 0.000257541 0.000046748 0.000164495 12 1 0.000019118 -0.000007858 0.000006923 13 1 0.000001624 -0.000008487 -0.000003853 14 1 0.000025707 0.000001498 0.000014369 15 16 -0.000633806 0.000073140 -0.000475452 16 8 -0.000558383 0.000093794 -0.000138088 17 8 0.000177444 -0.000236763 -0.000131890 18 1 0.000025095 0.000007226 0.000016999 19 1 0.000012191 0.000008703 0.000022248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633806 RMS 0.000156643 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 = 0.018041555 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 8.88643 # 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 2.731473 -1.185675 -0.531363 2 6 0 1.620428 -1.544485 0.140343 3 6 0 0.766788 -0.558422 0.825502 4 6 0 1.157792 0.871676 0.711275 5 6 0 2.393530 1.174968 -0.030593 6 6 0 3.132783 0.213416 -0.616130 7 1 0 -0.961858 -0.299327 2.066083 8 1 0 3.365637 -1.917900 -1.029348 9 1 0 1.311897 -2.587110 0.215274 10 6 0 -0.313733 -0.964440 1.514190 11 6 0 0.429761 1.868803 1.241516 12 1 0 2.678318 2.226221 -0.086320 13 1 0 4.044276 0.440279 -1.166111 14 1 0 0.697777 2.912019 1.153350 15 16 0 -2.232541 -0.125928 -0.832356 16 8 0 -1.899295 1.242538 -0.848984 17 8 0 -3.212309 -0.928772 -0.215246 18 1 0 -0.493094 1.719059 1.783709 19 1 0 -0.608679 -1.999689 1.605333 --------------------------------------------------------------------- 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 2.143453 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 5.084791 4.219458 3.454203 3.856471 4.871928 16 O 5.238427 4.597252 3.627032 3.452207 4.370661 17 O 5.957724 4.884761 4.129591 4.816413 5.990429 18 H 4.918828 4.221179 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 4.921713 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 4.656877 2.941836 12 H 2.130404 4.925659 4.305282 5.012606 4.657716 13 H 1.088470 6.004621 2.457695 4.305718 5.305610 14 H 4.042619 3.728299 5.933782 5.612268 4.022473 15 S 5.380391 3.169488 5.881290 4.440494 3.145028 16 O 5.141510 3.428375 6.143323 5.109854 3.601298 17 O 6.459527 3.265760 6.701531 4.837755 3.375494 18 H 4.601431 2.091257 6.002547 4.925553 2.702957 19 H 4.881728 1.796736 4.769006 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 4.763239 0.000000 15 S 3.920172 5.495972 6.311135 4.664645 0.000000 16 O 3.191692 4.743821 6.005850 3.679850 1.408555 17 O 4.818013 6.683568 7.445567 5.649204 1.409017 18 H 1.080767 3.716460 5.560975 1.799634 3.643274 19 H 4.021934 5.614656 5.940062 5.102548 3.477102 16 17 18 19 16 O 0.000000 17 O 2.615381 0.000000 18 H 3.022507 4.289633 0.000000 19 H 4.266310 3.352649 3.724818 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6362175 0.5797591 0.5259351 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0485525676 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126970077189E-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 -0.000029665 -0.000036370 -0.000043780 2 6 0.000000455 0.000012055 0.000026893 3 6 0.000112959 0.000024791 0.000127988 4 6 0.000167175 0.000017429 0.000108965 5 6 0.000150919 -0.000042757 0.000050775 6 6 0.000047789 -0.000055060 -0.000013697 7 1 0.000024824 0.000005969 0.000024693 8 1 -0.000013472 -0.000000060 -0.000007035 9 1 -0.000005074 0.000004964 0.000001243 10 6 0.000183375 0.000073260 0.000231227 11 6 0.000233414 0.000041873 0.000144507 12 1 0.000017534 -0.000007470 0.000006151 13 1 0.000001251 -0.000007935 -0.000003650 14 1 0.000023075 0.000001483 0.000012155 15 16 -0.000605600 0.000077155 -0.000452660 16 8 -0.000528616 0.000090412 -0.000116644 17 8 0.000184364 -0.000214013 -0.000134094 18 1 0.000022778 0.000006563 0.000014935 19 1 0.000012514 0.000007711 0.000022027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605600 RMS 0.000148555 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 = 0.019813952 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.15572 # 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 2.730279 -1.187427 -0.533407 2 6 0 1.620572 -1.544287 0.141512 3 6 0 0.772014 -0.557031 0.831291 4 6 0 1.165200 0.872416 0.716115 5 6 0 2.400084 1.173411 -0.028178 6 6 0 3.135218 0.210711 -0.616991 7 1 0 -0.950580 -0.295131 2.079425 8 1 0 3.360686 -1.920506 -1.034854 9 1 0 1.309383 -2.586178 0.215762 10 6 0 -0.305589 -0.961453 1.525329 11 6 0 0.440016 1.870774 1.247860 12 1 0 2.687694 2.223934 -0.082918 13 1 0 4.046015 0.435889 -1.168826 14 1 0 0.709878 2.913481 1.159638 15 16 0 -2.241770 -0.123810 -0.840784 16 8 0 -1.916871 1.246507 -0.852834 17 8 0 -3.208337 -0.938200 -0.218375 18 1 0 -0.482019 1.722525 1.791842 19 1 0 -0.602156 -1.996160 1.617274 --------------------------------------------------------------------- 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 2.701026 15 S 5.093823 4.230880 3.473674 3.876060 4.887732 16 O 5.255671 4.614191 3.649538 3.478607 4.395623 17 O 5.952186 4.880084 4.134040 4.824876 5.995787 18 H 4.918686 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 2.638717 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 6.004289 2.457686 4.305708 5.305421 14 H 4.042728 3.728044 5.933802 5.612179 4.022439 15 S 5.392030 3.197522 5.886705 4.448621 3.170006 16 O 5.162567 3.450871 6.157574 5.122507 3.623117 17 O 6.459069 3.284949 6.692057 4.828467 3.386294 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 3.941164 5.512339 6.321164 4.683914 0.000000 16 O 3.218313 4.769713 6.026024 3.705220 1.408358 17 O 4.832252 6.691833 7.444266 5.664519 1.408857 18 H 1.080761 3.716614 5.560943 1.799632 3.665569 19 H 4.021911 5.614531 5.939925 5.102493 3.498011 16 17 18 19 16 O 0.000000 17 O 2.615983 0.000000 18 H 3.046261 4.307347 0.000000 19 H 4.283082 3.358729 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): 1.6276788 0.5768710 0.5239523 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7462657715 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127658674994E-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 -0.000028019 -0.000035191 -0.000039481 2 6 0.000002426 0.000009757 0.000028694 3 6 0.000107191 0.000018980 0.000125311 4 6 0.000154848 0.000013430 0.000099680 5 6 0.000139050 -0.000041710 0.000045421 6 6 0.000043203 -0.000052235 -0.000013392 7 1 0.000024668 0.000004923 0.000023959 8 1 -0.000012852 0.000000120 -0.000006306 9 1 -0.000004497 0.000004527 0.000001594 10 6 0.000182008 0.000065091 0.000225991 11 6 0.000211019 0.000037488 0.000125974 12 1 0.000016094 -0.000007098 0.000005469 13 1 0.000000939 -0.000007437 -0.000003450 14 1 0.000020642 0.000001456 0.000010124 15 16 -0.000579218 0.000080956 -0.000430232 16 8 -0.000501600 0.000087033 -0.000097481 17 8 0.000190636 -0.000192866 -0.000136735 18 1 0.000020605 0.000005964 0.000013039 19 1 0.000012858 0.000006812 0.000021820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579218 RMS 0.000141178 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 = 0.021695891 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.42500 # 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 2.729109 -1.189209 -0.535370 2 6 0 1.620813 -1.544189 0.142827 3 6 0 0.777330 -0.555797 0.837225 4 6 0 1.172429 0.873040 0.720799 5 6 0 2.406453 1.171803 -0.025881 6 6 0 3.137558 0.207993 -0.617873 7 1 0 -0.938902 -0.291240 2.093303 8 1 0 3.355784 -1.923100 -1.040256 9 1 0 1.307053 -2.585358 0.216472 10 6 0 -0.297124 -0.958714 1.536872 11 6 0 0.449811 1.872621 1.253665 12 1 0 2.696792 2.221608 -0.079710 13 1 0 4.047645 0.431527 -1.171553 14 1 0 0.721303 2.914849 1.165116 15 16 0 -2.251012 -0.121476 -0.849312 16 8 0 -1.934470 1.250641 -0.856236 17 8 0 -3.203995 -0.947537 -0.221700 18 1 0 -0.471451 1.725834 1.799338 19 1 0 -0.595141 -1.992909 1.629776 --------------------------------------------------------------------- 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 4.221711 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 5.102961 4.242579 3.493407 3.895415 4.903325 16 O 5.273024 4.631332 3.672177 3.504631 4.420330 17 O 5.946303 4.875207 4.138325 4.832793 6.000590 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 2.704776 5.302288 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 5.403592 3.226365 5.892238 4.457177 3.195703 16 O 5.183570 3.473950 6.171975 5.135471 3.645424 17 O 6.458135 3.304635 6.682249 4.819129 3.397440 18 H 4.601271 2.091294 6.002144 4.924928 2.702975 19 H 4.881489 1.796860 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 2.435719 4.763556 0.000000 15 S 3.961487 5.528390 6.331093 4.702324 0.000000 16 O 3.243969 4.795242 6.046162 3.729421 1.408174 17 O 4.845647 6.699472 7.442468 5.678842 1.408705 18 H 1.080754 3.716769 5.560904 1.799627 3.687104 19 H 4.021904 5.614385 5.939764 5.102452 3.519950 16 17 18 19 16 O 0.000000 17 O 2.616547 0.000000 18 H 3.068925 4.324153 0.000000 19 H 4.300544 3.365544 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): 1.6191947 0.5740319 0.5219946 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4484638788 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128310830733E-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 -0.000026502 -0.000034198 -0.000035515 2 6 0.000004153 0.000007615 0.000030227 3 6 0.000101552 0.000013683 0.000122773 4 6 0.000143387 0.000009818 0.000091103 5 6 0.000128223 -0.000040700 0.000040634 6 6 0.000039143 -0.000049741 -0.000013005 7 1 0.000024519 0.000003977 0.000023171 8 1 -0.000012273 0.000000263 -0.000005637 9 1 -0.000003980 0.000004115 0.000001898 10 6 0.000180724 0.000057826 0.000220558 11 6 0.000190387 0.000033541 0.000108897 12 1 0.000014786 -0.000006745 0.000004866 13 1 0.000000684 -0.000006992 -0.000003253 14 1 0.000018406 0.000001401 0.000008274 15 16 -0.000553991 0.000084403 -0.000407720 16 8 -0.000477198 0.000083521 -0.000080463 17 8 0.000196210 -0.000173232 -0.000139692 18 1 0.000018587 0.000005424 0.000011306 19 1 0.000013183 0.000006022 0.000021576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553991 RMS 0.000134374 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 113 Maximum DWI gradient std dev = 0.023674963 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.69428 # 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 2.727962 -1.191026 -0.537247 2 6 0 1.621147 -1.544192 0.144285 3 6 0 0.782725 -0.554719 0.843291 4 6 0 1.179471 0.873550 0.725318 5 6 0 2.412637 1.170143 -0.023701 6 6 0 3.139808 0.205257 -0.618767 7 1 0 -0.926846 -0.287645 2.107674 8 1 0 3.350933 -1.925688 -1.045544 9 1 0 1.304903 -2.584653 0.217399 10 6 0 -0.288353 -0.956216 1.548789 11 6 0 0.459132 1.874348 1.258922 12 1 0 2.705612 2.219243 -0.076691 13 1 0 4.049176 0.427190 -1.174277 14 1 0 0.732042 2.916127 1.169780 15 16 0 -2.260245 -0.118929 -0.857900 16 8 0 -1.952102 1.254942 -0.859202 17 8 0 -3.199282 -0.956780 -0.225239 18 1 0 -0.461409 1.728988 1.806177 19 1 0 -0.587645 -1.989934 1.642812 --------------------------------------------------------------------- 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 3.453415 2.143042 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 5.112183 4.254521 3.513350 3.914490 4.918681 16 O 5.290503 4.648683 3.694948 3.530285 4.444795 17 O 5.940071 4.870127 4.142438 4.840159 6.004837 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 3.442331 3.718882 2.493090 0.000000 10 C 4.218958 1.080283 4.573274 2.638725 0.000000 11 C 3.673909 2.704724 5.302202 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 5.611932 4.022423 15 S 5.415058 3.255924 5.897873 4.466132 3.222042 16 O 5.204537 3.497582 6.186543 5.148752 3.668202 17 O 6.456722 3.324784 6.672106 4.809738 3.408913 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 3.981092 5.544102 6.340910 4.719833 0.000000 16 O 3.268664 4.820426 6.066283 3.752457 1.408004 17 O 4.858190 6.706487 7.440174 5.692169 1.408561 18 H 1.080747 3.716929 5.560860 1.799618 3.707818 19 H 4.021913 5.614214 5.939578 5.102427 3.542853 16 17 18 19 16 O 0.000000 17 O 2.617075 0.000000 18 H 3.090491 4.340040 0.000000 19 H 4.318685 3.373080 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): 1.6107812 0.5712451 0.5200636 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1554044630 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128929612534E-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 -0.000025097 -0.000033363 -0.000031797 2 6 0.000005615 0.000005641 0.000031477 3 6 0.000095950 0.000008965 0.000120180 4 6 0.000132697 0.000006632 0.000083165 5 6 0.000118346 -0.000039712 0.000036336 6 6 0.000035577 -0.000047560 -0.000012511 7 1 0.000024335 0.000003136 0.000022300 8 1 -0.000011724 0.000000369 -0.000005016 9 1 -0.000003520 0.000003731 0.000002159 10 6 0.000179141 0.000051481 0.000214564 11 6 0.000171517 0.000029986 0.000093254 12 1 0.000013598 -0.000006414 0.000004327 13 1 0.000000479 -0.000006599 -0.000003052 14 1 0.000016370 0.000001309 0.000006605 15 16 -0.000529291 0.000087354 -0.000384721 16 8 -0.000455207 0.000079770 -0.000065406 17 8 0.000201029 -0.000155014 -0.000142847 18 1 0.000016732 0.000004938 0.000009728 19 1 0.000013453 0.000005350 0.000021254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529291 RMS 0.000128004 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 = 0.025741334 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.96356 # 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 2.726841 -1.192883 -0.539031 2 6 0 1.621569 -1.544297 0.145882 3 6 0 0.788188 -0.553791 0.849468 4 6 0 1.186322 0.873951 0.729664 5 6 0 2.418641 1.168430 -0.021636 6 6 0 3.141974 0.202498 -0.619666 7 1 0 -0.914446 -0.284327 2.122473 8 1 0 3.346139 -1.928279 -1.050703 9 1 0 1.302922 -2.584063 0.218538 10 6 0 -0.279302 -0.953944 1.561033 11 6 0 0.467981 1.875959 1.263629 12 1 0 2.714165 2.216838 -0.073857 13 1 0 4.050621 0.422867 -1.176982 14 1 0 0.742103 2.917321 1.173641 15 16 0 -2.269442 -0.116172 -0.866504 16 8 0 -1.969795 1.259409 -0.861749 17 8 0 -3.194196 -0.965934 -0.229011 18 1 0 -0.451893 1.731996 1.812356 19 1 0 -0.579701 -1.987218 1.656334 --------------------------------------------------------------------- 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 2.701497 15 S 5.121463 4.266665 3.533436 3.933243 4.933774 16 O 5.308133 4.666260 3.717853 3.555594 4.469054 17 O 5.933490 4.864837 4.146367 4.846976 6.008532 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 5.304769 14 H 4.042969 3.727598 5.933680 5.611770 4.022442 15 S 5.426408 3.286073 5.903593 4.475442 3.248916 16 O 5.225500 3.521713 6.201308 5.162361 3.691419 17 O 6.454835 3.345344 6.661627 4.800282 3.420674 18 H 4.601085 2.091814 6.001648 4.924225 2.703188 19 H 4.881178 1.796991 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 3.999942 5.559457 6.350602 4.736420 0.000000 16 O 3.292433 4.845300 6.086426 3.774371 1.407848 17 O 4.869895 6.712887 7.437391 5.704521 1.408426 18 H 1.080739 3.717095 5.560809 1.799605 3.727667 19 H 4.021939 5.614019 5.939366 5.102418 3.566616 16 17 18 19 16 O 0.000000 17 O 2.617569 0.000000 18 H 3.110981 4.355024 0.000000 19 H 4.337476 3.381291 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): 1.6024576 0.5685135 0.5181599 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8673275421 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129517389148E-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 -0.000023766 -0.000032660 -0.000028254 2 6 0.000006783 0.000003847 0.000032444 3 6 0.000090324 0.000004870 0.000117334 4 6 0.000122693 0.000003899 0.000075800 5 6 0.000109326 -0.000038738 0.000032455 6 6 0.000032458 -0.000045665 -0.000011902 7 1 0.000024071 0.000002405 0.000021326 8 1 -0.000011191 0.000000438 -0.000004427 9 1 -0.000003116 0.000003380 0.000002376 10 6 0.000176911 0.000046047 0.000207726 11 6 0.000154363 0.000026787 0.000078990 12 1 0.000012519 -0.000006105 0.000003841 13 1 0.000000320 -0.000006255 -0.000002847 14 1 0.000014530 0.000001177 0.000005115 15 16 -0.000504570 0.000089708 -0.000360902 16 8 -0.000435395 0.000075636 -0.000052084 17 8 0.000205065 -0.000138074 -0.000146105 18 1 0.000015040 0.000004504 0.000008293 19 1 0.000013634 0.000004800 0.000020820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504570 RMS 0.000121934 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 = 0.027901949 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 10.23285 # 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 2.725746 -1.194787 -0.540715 2 6 0 1.622068 -1.544502 0.147610 3 6 0 0.793702 -0.553003 0.855731 4 6 0 1.192984 0.874250 0.733832 5 6 0 2.424475 1.166663 -0.019684 6 6 0 3.144066 0.199707 -0.620559 7 1 0 -0.901748 -0.281253 2.137620 8 1 0 3.341406 -1.930886 -1.055717 9 1 0 1.301093 -2.583585 0.219881 10 6 0 -0.270012 -0.951876 1.573545 11 6 0 0.476372 1.877465 1.267794 12 1 0 2.722467 2.214391 -0.071204 13 1 0 4.051995 0.418543 -1.179652 14 1 0 0.751514 2.918439 1.176726 15 16 0 -2.278572 -0.113215 -0.875079 16 8 0 -1.987587 1.264041 -0.863891 17 8 0 -3.188734 -0.975012 -0.233038 18 1 0 -0.442894 1.734872 1.817882 19 1 0 -0.571356 -1.984737 1.670277 --------------------------------------------------------------------- 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 3.453344 2.142810 2.773753 4.220684 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 2.442224 1.343816 2.486003 3.779794 11 C 4.215344 3.778530 2.485491 1.343536 2.440890 12 H 3.441358 3.922759 3.498259 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 5.130770 4.278957 3.553588 3.951630 4.948579 16 O 5.325955 4.684086 3.740898 3.580599 4.493157 17 O 5.926554 4.859324 4.150097 4.853252 6.011689 18 H 4.917944 4.219973 2.772955 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 3.673873 2.704786 5.301949 4.656098 2.942064 12 H 2.130373 4.923624 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 5.437619 3.316661 5.909375 4.485050 3.276191 16 O 5.246511 3.546272 6.216312 5.176312 3.715030 17 O 6.452479 3.366248 6.650807 4.790740 3.432669 18 H 4.600979 2.092257 6.001357 4.923837 2.703369 19 H 4.880992 1.797060 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 2.436733 4.763945 0.000000 15 S 4.018013 5.574437 6.360158 4.752079 0.000000 16 O 3.315337 4.869920 6.106646 3.795237 1.407704 17 O 4.880791 6.718688 7.434126 5.715938 1.408299 18 H 1.080731 3.717270 5.560752 1.799589 3.746623 19 H 4.021981 5.613796 5.939126 5.102422 3.591103 16 17 18 19 16 O 0.000000 17 O 2.618031 0.000000 18 H 3.130441 4.369140 0.000000 19 H 4.356866 3.390106 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): 1.5942450 0.5658400 0.5162835 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5844489297 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130075866422E-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 -0.000022481 -0.000032067 -0.000024829 2 6 0.000007648 0.000002237 0.000033117 3 6 0.000084634 0.000001436 0.000114079 4 6 0.000113295 0.000001628 0.000068925 5 6 0.000101076 -0.000037772 0.000028917 6 6 0.000029747 -0.000044021 -0.000011168 7 1 0.000023696 0.000001785 0.000020241 8 1 -0.000010664 0.000000470 -0.000003859 9 1 -0.000002764 0.000003063 0.000002557 10 6 0.000173742 0.000041490 0.000199846 11 6 0.000138854 0.000023924 0.000066044 12 1 0.000011537 -0.000005819 0.000003400 13 1 0.000000204 -0.000005958 -0.000002631 14 1 0.000012881 0.000001008 0.000003795 15 16 -0.000479406 0.000091404 -0.000336051 16 8 -0.000417508 0.000070973 -0.000040246 17 8 0.000208303 -0.000122264 -0.000149382 18 1 0.000013508 0.000004117 0.000006991 19 1 0.000013697 0.000004367 0.000020252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479406 RMS 0.000116053 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 = 0.030174507 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 10.50213 # 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 2.724680 -1.196748 -0.542289 2 6 0 1.622632 -1.544806 0.149465 3 6 0 0.799247 -0.552341 0.862053 4 6 0 1.199462 0.874455 0.737814 5 6 0 2.430151 1.164838 -0.017842 6 6 0 3.146095 0.196873 -0.621437 7 1 0 -0.888810 -0.278384 2.153020 8 1 0 3.336739 -1.933527 -1.060561 9 1 0 1.299397 -2.583215 0.221424 10 6 0 -0.260529 -0.949982 1.586254 11 6 0 0.484327 1.878877 1.271433 12 1 0 2.730539 2.211897 -0.068730 13 1 0 4.053317 0.414198 -1.182269 14 1 0 0.760317 2.919489 1.179069 15 16 0 -2.287603 -0.110066 -0.883576 16 8 0 -2.005530 1.268837 -0.865639 17 8 0 -3.182892 -0.984030 -0.237344 18 1 0 -0.434389 1.737635 1.822771 19 1 0 -0.562674 -1.982457 1.684561 --------------------------------------------------------------------- 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 4.600586 3.453317 2.142705 2.773576 4.220312 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 5.140072 4.291339 3.573720 3.969611 4.963072 16 O 5.344020 4.702189 3.764092 3.605354 4.517172 17 O 5.919260 4.853571 4.153608 4.859005 6.014321 18 H 4.917705 4.219681 2.772874 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 5.448670 3.347517 5.915197 4.494893 3.303717 16 O 5.267635 3.571171 6.231610 5.190622 3.738980 17 O 6.449661 3.387416 6.639639 4.781085 3.444833 18 H 4.600865 2.092820 6.001037 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 2.437101 4.764058 0.000000 15 S 4.035288 5.589028 6.369563 4.766814 0.000000 16 O 3.337456 4.894361 6.127013 3.815152 1.407573 17 O 4.890924 6.723915 7.430386 5.726480 1.408179 18 H 1.080723 3.717455 5.560688 1.799570 3.764666 19 H 4.022038 5.613546 5.938859 5.102441 3.616152 16 17 18 19 16 O 0.000000 17 O 2.618463 0.000000 18 H 3.148937 4.382442 0.000000 19 H 4.376788 3.399429 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): 1.5861665 0.5632269 0.5144338 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3069679257 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130606185609E-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 -0.000021212 -0.000031561 -0.000021475 2 6 0.000008205 0.000000813 0.000033495 3 6 0.000078867 -0.000001334 0.000110293 4 6 0.000104440 -0.000000182 0.000062458 5 6 0.000093507 -0.000036797 0.000025664 6 6 0.000027410 -0.000042603 -0.000010303 7 1 0.000023180 0.000001278 0.000019046 8 1 -0.000010132 0.000000464 -0.000003305 9 1 -0.000002463 0.000002781 0.000002698 10 6 0.000169427 0.000037755 0.000190842 11 6 0.000124901 0.000021380 0.000054341 12 1 0.000010640 -0.000005557 0.000002993 13 1 0.000000126 -0.000005702 -0.000002405 14 1 0.000011415 0.000000810 0.000002640 15 16 -0.000453524 0.000092437 -0.000310102 16 8 -0.000401281 0.000065622 -0.000029634 17 8 0.000210743 -0.000107423 -0.000152597 18 1 0.000012131 0.000003776 0.000005810 19 1 0.000013621 0.000004043 0.000019540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453524 RMS 0.000110284 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 = 0.032588654 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 10.77142 # 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 2.723643 -1.198775 -0.543740 2 6 0 1.623248 -1.545204 0.151439 3 6 0 0.804803 -0.551788 0.868402 4 6 0 1.205765 0.874578 0.741607 5 6 0 2.435687 1.162953 -0.016110 6 6 0 3.148075 0.193984 -0.622289 7 1 0 -0.875698 -0.275674 2.168570 8 1 0 3.332143 -1.936221 -1.065208 9 1 0 1.297809 -2.582947 0.223159 10 6 0 -0.250910 -0.948226 1.599084 11 6 0 0.491877 1.880211 1.274561 12 1 0 2.738408 2.209351 -0.066435 13 1 0 4.054608 0.409808 -1.184817 14 1 0 0.768565 2.920481 1.180708 15 16 0 -2.296499 -0.106738 -0.891945 16 8 0 -2.023683 1.273797 -0.867001 17 8 0 -3.176662 -0.993012 -0.241955 18 1 0 -0.426348 1.740307 1.827042 19 1 0 -0.553730 -1.980339 1.699096 --------------------------------------------------------------------- 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 2.525458 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 3.962526 3.470306 2.134012 14 H 4.874866 4.661783 3.486475 2.137679 2.701958 15 S 5.149332 4.303748 3.593739 3.987145 4.977226 16 O 5.362389 4.720603 3.787442 3.629921 4.541176 17 O 5.911600 4.847557 4.156878 4.864253 6.016448 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 3.719176 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 4.922637 4.305326 5.012516 4.656207 13 H 1.088494 6.001917 2.457665 4.305685 5.303946 14 H 4.043100 3.727584 5.933264 5.611125 4.022594 15 S 5.459536 3.378456 5.921033 4.504899 3.331330 16 O 5.288947 3.596307 6.247269 5.205309 3.763201 17 O 6.446387 3.408759 6.628116 4.771281 3.457088 18 H 4.600743 2.093499 6.000685 4.922976 2.703877 19 H 4.880560 1.797207 4.768997 2.443302 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 4.051759 5.603215 6.378805 4.780645 0.000000 16 O 3.358879 4.918706 6.147610 3.834231 1.407454 17 O 4.900347 6.728594 7.426181 5.736219 1.408068 18 H 1.080715 3.717651 5.560619 1.799549 3.781789 19 H 4.022110 5.613267 5.938564 5.102473 3.641582 16 17 18 19 16 O 0.000000 17 O 2.618867 0.000000 18 H 3.166540 4.394998 0.000000 19 H 4.397160 3.409145 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): 1.5782463 0.5606771 0.5126099 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0350846484 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131109068802E-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 -0.000019934 -0.000031116 -0.000018175 2 6 0.000008449 -0.000000428 0.000033580 3 6 0.000073036 -0.000003448 0.000105911 4 6 0.000096080 -0.000001554 0.000056326 5 6 0.000086543 -0.000035805 0.000022651 6 6 0.000025415 -0.000041384 -0.000009310 7 1 0.000022509 0.000000878 0.000017753 8 1 -0.000009589 0.000000422 -0.000002765 9 1 -0.000002208 0.000002535 0.000002803 10 6 0.000163849 0.000034772 0.000180731 11 6 0.000112395 0.000019152 0.000043801 12 1 0.000009818 -0.000005317 0.000002615 13 1 0.000000083 -0.000005486 -0.000002169 14 1 0.000010122 0.000000597 0.000001636 15 16 -0.000426816 0.000092867 -0.000283136 16 8 -0.000386452 0.000059411 -0.000019992 17 8 0.000212406 -0.000093394 -0.000155692 18 1 0.000010900 0.000003479 0.000004744 19 1 0.000013395 0.000003818 0.000018687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426816 RMS 0.000104584 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 = 0.035188580 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 11.04071 # 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 2.722638 -1.200880 -0.545056 2 6 0 1.623900 -1.545692 0.153525 3 6 0 0.810345 -0.551326 0.874744 4 6 0 1.211901 0.874630 0.745201 5 6 0 2.441100 1.161003 -0.014488 6 6 0 3.150023 0.191024 -0.623104 7 1 0 -0.862486 -0.273071 2.184162 8 1 0 3.327624 -1.938990 -1.069627 9 1 0 1.296303 -2.582774 0.225080 10 6 0 -0.241217 -0.946568 1.611952 11 6 0 0.499057 1.881483 1.277197 12 1 0 2.746101 2.206746 -0.064319 13 1 0 4.055893 0.405347 -1.187275 14 1 0 0.776319 2.921428 1.181685 15 16 0 -2.305221 -0.103242 -0.900138 16 8 0 -2.042113 1.278918 -0.867971 17 8 0 -3.170036 -1.001982 -0.246899 18 1 0 -0.418736 1.742916 1.830715 19 1 0 -0.544606 -1.978337 1.713788 --------------------------------------------------------------------- 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 2.468986 1.346790 7 H 4.600280 3.453283 2.142514 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 5.158513 4.316116 3.613549 4.004188 4.991018 16 O 5.381127 4.739359 3.810953 3.654365 4.565254 17 O 5.903564 4.841258 4.159881 4.869016 6.018087 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 4.217831 1.080277 4.573006 2.639043 0.000000 11 C 3.673747 2.705270 5.301357 4.655334 2.942438 12 H 2.130383 4.922099 4.305339 5.012502 4.655894 13 H 1.088497 6.001441 2.457668 4.305689 5.303631 14 H 4.043123 3.727662 5.933062 5.610857 4.022674 15 S 5.470194 3.409286 5.926858 4.514993 3.358855 16 O 5.310532 3.621561 6.263360 5.220387 3.787616 17 O 6.442665 3.430183 6.616227 4.761286 3.469349 18 H 4.600613 2.094288 6.000302 4.922501 2.704200 19 H 4.880315 1.797284 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 2.437896 4.764267 0.000000 15 S 4.067419 5.616983 6.387870 4.793590 0.000000 16 O 3.379701 4.943047 6.168530 3.852595 1.407347 17 O 4.909123 6.732752 7.421519 5.745235 1.407963 18 H 1.080706 3.717860 5.560545 1.799524 3.797984 19 H 4.022195 5.612962 5.938241 5.102516 3.667200 16 17 18 19 16 O 0.000000 17 O 2.619245 0.000000 18 H 3.183324 4.406881 0.000000 19 H 4.417886 3.419130 3.725216 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5705101 0.5581932 0.5108108 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7690273429 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131584986875E-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 -0.000018635 -0.000030709 -0.000014929 2 6 0.000008400 -0.000001494 0.000033375 3 6 0.000067168 -0.000004930 0.000100918 4 6 0.000088181 -0.000002511 0.000050494 5 6 0.000080124 -0.000034791 0.000019842 6 6 0.000023726 -0.000040337 -0.000008204 7 1 0.000021680 0.000000585 0.000016384 8 1 -0.000009030 0.000000345 -0.000002237 9 1 -0.000001996 0.000002323 0.000002874 10 6 0.000156999 0.000032461 0.000169634 11 6 0.000101216 0.000017232 0.000034329 12 1 0.000009064 -0.000005098 0.000002262 13 1 0.000000070 -0.000005304 -0.000001920 14 1 0.000008991 0.000000377 0.000000775 15 16 -0.000399347 0.000092838 -0.000255372 16 8 -0.000372773 0.000052129 -0.000011090 17 8 0.000213341 -0.000080016 -0.000158616 18 1 0.000009805 0.000003226 0.000003778 19 1 0.000013016 0.000003675 0.000017701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399347 RMS 0.000098951 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 = 0.038037113 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 11.30999 # 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 2.721667 -1.203075 -0.546222 2 6 0 1.624569 -1.546265 0.155718 3 6 0 0.815846 -0.550932 0.881043 4 6 0 1.217880 0.874624 0.748587 5 6 0 2.446410 1.158985 -0.012977 6 6 0 3.151954 0.187976 -0.623870 7 1 0 -0.849252 -0.270521 2.199681 8 1 0 3.323191 -1.941858 -1.073782 9 1 0 1.294848 -2.582686 0.227181 10 6 0 -0.231517 -0.944968 1.624774 11 6 0 0.505903 1.882712 1.279356 12 1 0 2.753649 2.204076 -0.062387 13 1 0 4.057197 0.400786 -1.189623 14 1 0 0.783642 2.922343 1.182038 15 16 0 -2.313730 -0.099589 -0.908109 16 8 0 -2.060887 1.284196 -0.868535 17 8 0 -3.163004 -1.010969 -0.252206 18 1 0 -0.411518 1.745492 1.833808 19 1 0 -0.535393 -1.976403 1.728538 --------------------------------------------------------------------- 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 2.873107 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 4.600121 3.453274 2.142426 2.773097 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 4.214787 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 4.874618 4.661431 3.486441 2.137661 2.702275 15 S 5.167578 4.328371 3.633046 4.020696 5.004418 16 O 5.400299 4.758486 3.834620 3.678742 4.589486 17 O 5.895142 4.834646 4.162587 4.873313 6.019256 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 4.918568 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 2.705523 5.301104 4.655028 2.942596 12 H 2.130391 4.921532 4.305353 5.012489 4.655556 13 H 1.088499 6.000940 2.457674 4.305695 5.303296 14 H 4.043138 3.727776 5.932831 5.610564 4.022766 15 S 5.480619 3.439807 5.932645 4.525095 3.386114 16 O 5.332473 3.646800 6.279956 5.235869 3.812132 17 O 6.438500 3.451588 6.603958 4.751057 3.481526 18 H 4.600474 2.095180 5.999890 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 2.637405 0.000000 13 H 4.572051 2.494344 0.000000 14 H 1.080482 2.438325 4.764366 0.000000 15 S 4.082261 5.630315 6.396744 4.805674 0.000000 16 O 3.400010 4.967475 6.189868 3.870365 1.407251 17 O 4.917311 6.736417 7.416407 5.753608 1.407866 18 H 1.080698 3.718082 5.560466 1.799497 3.813245 19 H 4.022292 5.612630 5.937893 5.102571 3.692806 16 17 18 19 16 O 0.000000 17 O 2.619599 0.000000 18 H 3.199354 4.418167 0.000000 19 H 4.438854 3.429248 3.725443 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5629850 0.5557789 0.5090356 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5090817028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132034326573E-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 -0.000017310 -0.000030322 -0.000011757 2 6 0.000008074 -0.000002394 0.000032895 3 6 0.000061311 -0.000005817 0.000095361 4 6 0.000080725 -0.000003085 0.000044912 5 6 0.000074202 -0.000033750 0.000017223 6 6 0.000022314 -0.000039435 -0.000006999 7 1 0.000020698 0.000000388 0.000014961 8 1 -0.000008455 0.000000236 -0.000001725 9 1 -0.000001826 0.000002145 0.000002907 10 6 0.000148950 0.000030730 0.000157751 11 6 0.000091252 0.000015615 0.000025842 12 1 0.000008367 -0.000004900 0.000001931 13 1 0.000000086 -0.000005154 -0.000001660 14 1 0.000008010 0.000000162 0.000000044 15 16 -0.000371348 0.000092523 -0.000227128 16 8 -0.000359994 0.000043597 -0.000002731 17 8 0.000213613 -0.000067153 -0.000161341 18 1 0.000008835 0.000003013 0.000002904 19 1 0.000012496 0.000003600 0.000016611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371348 RMS 0.000093418 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 = 0.041205623 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 11.57928 # 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 2.720732 -1.205374 -0.547221 2 6 0 1.625238 -1.546917 0.158008 3 6 0 0.821278 -0.550586 0.887262 4 6 0 1.223708 0.874573 0.751755 5 6 0 2.451633 1.156893 -0.011579 6 6 0 3.153885 0.184825 -0.624572 7 1 0 -0.836081 -0.267968 2.215015 8 1 0 3.318853 -1.944850 -1.077637 9 1 0 1.293413 -2.582675 0.229453 10 6 0 -0.221881 -0.943380 1.637463 11 6 0 0.512452 1.883919 1.281048 12 1 0 2.761080 2.201332 -0.060643 13 1 0 4.058546 0.396094 -1.191837 14 1 0 0.790598 2.923239 1.181801 15 16 0 -2.321984 -0.095792 -0.915813 16 8 0 -2.080066 1.289621 -0.868665 17 8 0 -3.155552 -1.019998 -0.257906 18 1 0 -0.404661 1.748067 1.836332 19 1 0 -0.526189 -1.974489 1.743244 --------------------------------------------------------------------- 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 2.142345 2.772951 4.218651 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 3.778646 11 C 4.214594 3.777585 2.485408 1.343434 2.441286 12 H 3.441516 3.922666 3.497772 2.187188 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 5.176488 4.340440 3.652125 4.036623 5.017398 16 O 5.419962 4.778000 3.858424 3.703100 4.613947 17 O 5.886322 4.827689 4.164966 4.877164 6.019971 18 H 4.916525 4.218314 2.772627 2.142634 3.452923 19 H 4.047254 2.706368 2.139129 3.487455 4.663945 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 4.217280 1.080274 4.572910 2.639298 0.000000 11 C 3.673620 2.705818 5.300826 4.654698 2.942770 12 H 2.130402 4.920938 4.305370 5.012477 4.655194 13 H 1.088501 6.000417 2.457683 4.305705 5.302941 14 H 4.043145 3.727924 5.932573 5.610247 4.022870 15 S 5.490785 3.469818 5.938371 4.535120 3.412925 16 O 5.354848 3.671875 6.297126 5.251752 3.836643 17 O 6.433898 3.472871 6.591300 4.740545 3.493526 18 H 4.600329 2.096168 5.999450 4.921466 2.704966 19 H 4.879768 1.797447 4.768919 2.443850 1.080268 11 12 13 14 15 11 C 0.000000 12 H 2.637653 0.000000 13 H 4.572043 2.494375 0.000000 14 H 1.080464 2.438773 4.764463 0.000000 15 S 4.096276 5.643194 6.405413 4.816919 0.000000 16 O 3.419883 4.992075 6.211714 3.887651 1.407167 17 O 4.924974 6.739615 7.410854 5.761422 1.407776 18 H 1.080690 3.718316 5.560383 1.799468 3.827564 19 H 4.022401 5.612275 5.937521 5.102635 3.718194 16 17 18 19 16 O 0.000000 17 O 2.619931 0.000000 18 H 3.214680 4.428930 0.000000 19 H 4.459935 3.439362 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): 1.5556997 0.5534381 0.5072842 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2556176227 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132457534413E-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 -0.000015975 -0.000029933 -0.000008685 2 6 0.000007492 -0.000003134 0.000032159 3 6 0.000055532 -0.000006161 0.000089298 4 6 0.000073703 -0.000003314 0.000039582 5 6 0.000068739 -0.000032680 0.000014789 6 6 0.000021153 -0.000038652 -0.000005712 7 1 0.000019582 0.000000279 0.000013521 8 1 -0.000007866 0.000000099 -0.000001239 9 1 -0.000001691 0.000001998 0.000002912 10 6 0.000139850 0.000029496 0.000145335 11 6 0.000082390 0.000014288 0.000018244 12 1 0.000007728 -0.000004721 0.000001620 13 1 0.000000123 -0.000005031 -0.000001394 14 1 0.000007162 -0.000000039 -0.000000576 15 16 -0.000343130 0.000092189 -0.000198846 16 8 -0.000347878 0.000033631 0.000005247 17 8 0.000213260 -0.000054731 -0.000163808 18 1 0.000007980 0.000002840 0.000002112 19 1 0.000011847 0.000003577 0.000015442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347878 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 = 0.044765103 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 11.84856 # 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 2.719835 -1.207788 -0.548038 2 6 0 1.625885 -1.547641 0.160386 3 6 0 0.826608 -0.550264 0.893363 4 6 0 1.229391 0.874491 0.754690 5 6 0 2.456788 1.154723 -0.010297 6 6 0 3.155835 0.181553 -0.625198 7 1 0 -0.823060 -0.265355 2.230051 8 1 0 3.314617 -1.947990 -1.081154 9 1 0 1.291964 -2.582729 0.231888 10 6 0 -0.212383 -0.941762 1.649936 11 6 0 0.518734 1.885126 1.282279 12 1 0 2.768423 2.198507 -0.059093 13 1 0 4.059969 0.391240 -1.193893 14 1 0 0.797249 2.924133 1.181001 15 16 0 -2.329944 -0.091862 -0.923208 16 8 0 -2.099699 1.295179 -0.868320 17 8 0 -3.147670 -1.029095 -0.264031 18 1 0 -0.398134 1.750676 1.838293 19 1 0 -0.517090 -1.972544 1.757808 --------------------------------------------------------------------- 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 4.218196 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 3.778372 11 C 4.214383 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 4.661015 3.486406 2.137643 2.702605 15 S 5.185202 4.352247 3.670679 4.051919 5.029929 16 O 5.440160 4.797899 3.882327 3.727464 4.638697 17 O 5.877092 4.820357 4.166981 4.880584 6.020248 18 H 4.916179 4.217928 2.772582 2.142599 3.452973 19 H 4.047156 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 5.560190 0.000000 9 H 3.442363 3.719704 2.493612 0.000000 10 C 4.216985 1.080271 4.572863 2.639449 0.000000 11 C 3.673545 2.706150 5.300524 4.654346 2.942957 12 H 2.130415 4.920320 4.305389 5.012467 4.654812 13 H 1.088504 5.999873 2.457694 4.305717 5.302570 14 H 4.043146 3.728102 5.932291 5.609910 4.022984 15 S 5.500667 3.499120 5.944008 4.544984 3.439108 16 O 5.377724 3.696617 6.314924 5.268017 3.861021 17 O 6.428863 3.493931 6.578238 4.729700 3.505254 18 H 4.600177 2.097241 5.998985 4.920911 2.705403 19 H 4.879470 1.797532 4.768888 2.444061 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 2.439240 4.764558 0.000000 15 S 4.109456 5.655602 6.413864 4.827345 0.000000 16 O 3.439377 5.016918 6.234150 3.904551 1.407092 17 O 4.932168 6.742372 7.404867 5.768754 1.407692 18 H 1.080682 3.718563 5.560297 1.799437 3.840928 19 H 4.022521 5.611897 5.937128 5.102709 3.743160 16 17 18 19 16 O 0.000000 17 O 2.620240 0.000000 18 H 3.229328 4.439239 0.000000 19 H 4.480983 3.449330 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): 1.5486849 0.5511760 0.5055569 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0091171120 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRCxylylene.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132855223774E-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 -0.000014647 -0.000029522 -0.000005761 2 6 0.000006676 -0.000003719 0.000031196 3 6 0.000049896 -0.000006035 0.000082867 4 6 0.000067109 -0.000003243 0.000034498 5 6 0.000063715 -0.000031589 0.000012544 6 6 0.000020203 -0.000037971 -0.000004377 7 1 0.000018354 0.000000244 0.000012084 8 1 -0.000007267 -0.000000060 -0.000000784 9 1 -0.000001590 0.000001886 0.000002883 10 6 0.000129925 0.000028682 0.000132675 11 6 0.000074524 0.000013241 0.000011440 12 1 0.000007142 -0.000004561 0.000001337 13 1 0.000000180 -0.000004932 -0.000001119 14 1 0.000006437 -0.000000217 -0.000001097 15 16 -0.000315166 0.000092013 -0.000170931 16 8 -0.000336209 0.000022091 0.000012969 17 8 0.000212402 -0.000042609 -0.000166039 18 1 0.000007228 0.000002702 0.000001395 19 1 0.000011087 0.000003599 0.000014221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336209 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 = 0.048836035 at pt 381 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 12.11784 # 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 -12.11784 2 -0.00952 -11.84856 3 -0.00948 -11.57928 4 -0.00943 -11.30999 5 -0.00938 -11.04071 6 -0.00933 -10.77142 7 -0.00928 -10.50213 8 -0.00922 -10.23285 9 -0.00917 -9.96356 10 -0.00910 -9.69428 11 -0.00904 -9.42500 12 -0.00897 -9.15572 13 -0.00890 -8.88643 14 -0.00882 -8.61715 15 -0.00874 -8.34786 16 -0.00865 -8.07856 17 -0.00856 -7.80926 18 -0.00846 -7.53996 19 -0.00835 -7.27066 20 -0.00823 -7.00136 21 -0.00811 -6.73205 22 -0.00798 -6.46274 23 -0.00784 -6.19344 24 -0.00768 -5.92413 25 -0.00752 -5.65483 26 -0.00734 -5.38552 27 -0.00715 -5.11622 28 -0.00695 -4.84692 29 -0.00673 -4.57762 30 -0.00649 -4.30832 31 -0.00623 -4.03902 32 -0.00595 -3.76973 33 -0.00564 -3.50043 34 -0.00531 -3.23114 35 -0.00494 -2.96186 36 -0.00454 -2.69257 37 -0.00411 -2.42329 38 -0.00365 -2.15402 39 -0.00315 -1.88474 40 -0.00262 -1.61547 41 -0.00207 -1.34620 42 -0.00151 -1.07694 43 -0.00098 -0.80768 44 -0.00050 -0.53843 45 -0.00014 -0.26922 46 0.00000 0.00000 47 -0.00020 0.26923 48 -0.00092 0.53839 49 -0.00239 0.80762 50 -0.00481 1.07687 51 -0.00831 1.34614 52 -0.01290 1.61542 53 -0.01838 1.88470 54 -0.02450 2.15399 55 -0.03094 2.42327 56 -0.03738 2.69254 57 -0.04351 2.96178 58 -0.04902 3.23095 59 -0.05370 3.49989 60 -0.05744 3.76840 61 -0.06032 4.03649 62 -0.06255 4.30470 63 -0.06428 4.57295 64 -0.06564 4.84123 65 -0.06675 5.10983 66 -0.06768 5.37868 67 -0.06846 5.64763 68 -0.06912 5.91657 69 -0.06967 6.18546 70 -0.07015 6.45431 71 -0.07056 6.72318 72 -0.07093 6.99213 73 -0.07126 7.26117 74 -0.07156 7.53029 75 -0.07184 7.79946 76 -0.07210 8.06867 77 -0.07234 8.33789 78 -0.07257 8.60712 79 -0.07278 8.87636 80 -0.07299 9.14562 81 -0.07318 9.41488 82 -0.07336 9.68415 83 -0.07353 9.95343 84 -0.07370 10.22271 85 -0.07385 10.49201 86 -0.07400 10.76130 87 -0.07414 11.03060 88 -0.07427 11.29991 89 -0.07439 11.56921 90 -0.07450 11.83851 91 -0.07460 12.10782 92 -0.07470 12.37713 93 -0.07479 12.64643 94 -0.07487 12.91574 95 -0.07494 13.18504 96 -0.07500 13.45435 97 -0.07506 13.72365 98 -0.07510 13.99296 99 -0.07514 14.26227 -------------------------------------------------------------------------- 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 2.719835 -1.207788 -0.548038 2 6 0 1.625885 -1.547641 0.160386 3 6 0 0.826608 -0.550264 0.893363 4 6 0 1.229391 0.874491 0.754690 5 6 0 2.456788 1.154723 -0.010297 6 6 0 3.155835 0.181553 -0.625198 7 1 0 -0.823060 -0.265355 2.230051 8 1 0 3.314617 -1.947990 -1.081154 9 1 0 1.291964 -2.582729 0.231888 10 6 0 -0.212383 -0.941762 1.649936 11 6 0 0.518734 1.885126 1.282279 12 1 0 2.768423 2.198507 -0.059093 13 1 0 4.059969 0.391240 -1.193893 14 1 0 0.797249 2.924133 1.181001 15 16 0 -2.329944 -0.091862 -0.923208 16 8 0 -2.099699 1.295179 -0.868320 17 8 0 -3.147670 -1.029095 -0.264031 18 1 0 -0.398134 1.750676 1.838293 19 1 0 -0.517090 -1.972544 1.757808 --------------------------------------------------------------------- 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 4.218196 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 3.778372 11 C 4.214383 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 4.661015 3.486406 2.137643 2.702605 15 S 5.185202 4.352247 3.670679 4.051919 5.029929 16 O 5.440160 4.797899 3.882327 3.727464 4.638697 17 O 5.877092 4.820357 4.166981 4.880584 6.020248 18 H 4.916179 4.217928 2.772582 2.142599 3.452973 19 H 4.047156 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 5.560190 0.000000 9 H 3.442363 3.719704 2.493612 0.000000 10 C 4.216985 1.080271 4.572863 2.639449 0.000000 11 C 3.673545 2.706150 5.300524 4.654346 2.942957 12 H 2.130415 4.920320 4.305389 5.012467 4.654812 13 H 1.088504 5.999873 2.457694 4.305717 5.302570 14 H 4.043146 3.728102 5.932291 5.609910 4.022984 15 S 5.500667 3.499120 5.944008 4.544984 3.439108 16 O 5.377724 3.696617 6.314924 5.268017 3.861021 17 O 6.428863 3.493931 6.578238 4.729700 3.505254 18 H 4.600177 2.097241 5.998985 4.920911 2.705403 19 H 4.879470 1.797532 4.768888 2.444061 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 2.439240 4.764558 0.000000 15 S 4.109456 5.655602 6.413864 4.827345 0.000000 16 O 3.439377 5.016918 6.234150 3.904551 1.407092 17 O 4.932168 6.742372 7.404867 5.768754 1.407692 18 H 1.080682 3.718563 5.560297 1.799437 3.840928 19 H 4.022521 5.611897 5.937128 5.102709 3.743160 16 17 18 19 16 O 0.000000 17 O 2.620240 0.000000 18 H 3.229328 4.439239 0.000000 19 H 4.480983 3.449330 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): 1.5486849 0.5511760 0.5055569 ********************************************************************** 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 4.123515 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 4.330070 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849362 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 6.570556 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.576602 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 -0.123515 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 -0.330070 12 H 0.150638 13 H 0.148142 14 H 0.157204 15 S 1.145707 16 O -0.570556 17 O -0.576602 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 -0.035653 3 C 0.069110 4 C 0.031966 5 C 0.001064 6 C -0.007749 10 C -0.065075 11 C -0.013864 15 S 1.145707 16 O -0.570556 17 O -0.576602 APT charges: 1 1 C -0.123515 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 -0.330070 12 H 0.150638 13 H 0.148142 14 H 0.157204 15 S 1.145707 16 O -0.570556 17 O -0.576602 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 -0.035653 3 C 0.069110 4 C 0.031966 5 C 0.001064 6 C -0.007749 10 C -0.065075 11 C -0.013864 15 S 1.145707 16 O -0.570556 17 O -0.576602 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1787 Y= 0.1585 Z= -1.4935 Tot= 1.9092 N-N= 3.220091171120D+02 E-N=-5.727542283197D+02 KE=-3.406294710850D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 74.258 13.843 114.517 -39.664 -1.435 43.584 This type of calculation cannot be archived. LAWS OF PROGRAMMING DEFINITION: A WORKING PROGRAM IS ONE THAT HAS ONLY UNOBSERVED BUGS. Job cpu time: 0 days 0 hours 6 minutes 37.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 16 14:57:19 2017.